Gaussian 09 GINC-KIMIK2022 CBGUSER 000271940 EM64L-G09RevD.01 15-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 340.2469999999998 0 1 AuxInfo=1/0/N:27,26,25,24,19,18,13,12,10,9,11,22,21,20,23,16,7,6,8,15,14,17,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,25.1/rA:49OOO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s6;s6;s7;s8;s7;s10s11;s1;s2s14;;s3s4s8;s9;s12s18;s14s16;s15;s16s21;s5s16;s1;s2;s24;s25;s9;s10;s11;s12;s13;s18;s19;s20;s21;s22;s23;s4;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15553.inp" -scrdir="/scratch/" chk=000271940.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 000271940 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 16 16 16 14 14 12 12 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 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 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 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 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 R47 R48 R49 R50 R51 1 1 2 2 3 4 4 4 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 16 16 16 18 18 19 20 21 21 22 23 24 24 24 25 25 25 26 26 26 27 27 27 14 24 15 25 17 5 17 39 23 7 8 9 10 12 11 17 18 28 13 29 13 30 19 31 32 15 20 21 20 22 23 19 33 34 35 22 36 37 38 26 40 41 27 42 43 44 45 46 47 48 49 1.3709 1.4677 1.3708 1.4653 1.2048 1.3705 1.4289 1.0278 1.3063 1.4206 1.433 1.432 1.4309 1.4319 1.3757 1.5035 1.3719 1.0913 1.3728 1.0904 1.4233 1.0917 1.3717 1.0894 1.0896 1.4376 1.386 1.3891 1.4156 1.3948 1.4766 1.4261 1.0901 1.0893 1.0915 1.4073 1.0855 1.0878 1.1002 1.5159 1.1035 1.1035 1.5163 1.1031 1.1031 1.0991 1.0992 1.0954 1.0948 1.0996 1.0996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 14 15 5 5 17 4 7 7 8 6 6 10 6 6 11 6 6 18 7 7 13 8 8 13 7 7 19 10 10 11 1 1 15 2 2 14 20 20 22 3 3 4 9 9 19 12 12 18 14 14 16 15 15 22 16 16 21 5 5 16 1 1 1 26 26 40 2 2 2 27 27 42 24 24 24 44 44 45 25 25 25 47 47 48 1 2 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 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 24 25 17 39 39 23 8 9 9 10 12 12 11 17 17 18 28 28 13 29 29 13 30 30 19 31 31 11 32 32 15 20 20 14 21 21 22 23 23 4 8 8 19 33 33 18 34 34 16 35 35 22 36 36 21 37 37 16 38 38 26 40 41 40 41 41 27 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 117.2228 117.4128 118.5813 121.7905 119.6258 119.2322 118.3545 119.0403 122.6046 119.5178 119.2297 121.2522 121.0865 119.897 118.9874 120.4245 119.1154 120.4545 120.6174 118.6165 120.7655 120.1484 120.9405 118.9103 120.4783 118.6149 120.9065 120.2689 121.0274 118.7034 113.4464 126.5297 120.0239 113.3809 126.8015 119.8176 120.0556 121.0701 118.8742 124.196 125.3099 110.4903 120.5475 120.7472 118.7046 120.2763 120.9829 118.7403 119.7214 121.5169 118.7618 119.7043 121.3036 118.9921 120.6772 120.7613 118.5616 119.1328 125.7849 115.0823 102.7275 108.5053 108.5026 112.9744 112.9752 110.6883 102.7365 108.5505 108.5435 112.8582 112.8606 110.8261 111.147 111.1456 111.3495 106.4204 108.2946 108.294 111.5616 111.0898 111.0953 108.3299 108.3323 106.2275 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 24 24 14 14 14 25 25 15 15 15 17 39 5 5 39 39 4 4 8 8 9 9 7 7 9 9 7 7 8 8 6 6 12 12 6 6 10 10 6 6 17 17 6 6 11 11 6 6 28 28 7 7 29 29 8 8 30 30 7 7 31 31 1 1 20 20 1 1 15 15 2 2 14 14 22 22 23 23 20 20 23 23 20 20 22 22 9 9 33 33 15 15 36 36 1 1 1 40 40 40 41 41 41 2 2 2 42 42 42 43 43 43 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 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 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 21 21 21 21 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 14 14 24 24 24 15 15 25 25 25 5 5 17 17 17 17 23 23 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 17 17 17 17 18 18 18 18 13 13 13 13 13 13 13 13 19 19 19 19 15 15 15 15 20 20 20 20 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 19 19 19 19 22 22 22 22 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 15 20 26 40 41 14 21 27 42 43 23 23 3 8 3 8 16 38 10 12 10 12 11 17 11 17 18 28 18 28 13 29 13 29 19 31 19 31 13 30 13 30 3 4 3 4 19 33 19 33 11 32 11 32 10 32 10 32 18 34 18 34 2 21 2 21 16 35 16 35 22 36 22 36 14 35 14 35 21 37 21 37 5 38 5 38 12 34 12 34 16 37 16 37 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 179.9418 -0.0642 -179.9905 60.1703 -60.1517 -179.9517 0.0506 179.9524 60.2215 -60.3171 -179.829 0.7375 0.47 179.7982 179.9161 -0.7558 -179.9985 -0.0043 -0.5928 179.618 179.1362 -0.6529 0.9823 178.9991 -178.7365 -0.7197 0.5142 -178.6336 -179.7688 1.0833 -0.037 -179.7794 179.7478 0.0054 0.3068 -179.8842 -179.4787 0.3304 -0.7275 178.9415 -178.762 0.9071 -98.8497 81.8312 79.2086 -100.1105 -0.0187 -179.7383 179.1177 -0.6019 0.3109 -179.4884 -179.9522 0.2484 0.0706 179.8745 -179.6051 0.1988 0.1919 179.9096 -179.6127 0.105 -0.0038 179.9941 -179.9982 -0.0003 -179.9904 0.0102 0.0032 -179.9962 179.9998 -0.0045 0.0022 179.9979 -0.0081 179.9913 -179.998 0.0015 0.0102 -179.9938 -179.9998 -0.0037 -0.7538 179.2515 179.2563 -0.7384 -0.3408 179.9352 179.3844 -0.3396 -0.0072 179.9966 179.9969 0.0008 59.1954 -59.1371 -179.9701 175.8862 57.5537 -63.2792 -57.4927 -175.8252 63.3419 -179.9523 -58.9666 59.0552 -63.2569 57.7288 175.7506 63.3594 -175.655 -57.6331 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 257 294 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 49 49 49 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= 21321 NPrTT= 109444 LenC2= 15514 LenP2D= 47045. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 4.03D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00415 0.00551 0.00555 0.00802 0.00843 0.01078 0.01347 0.01437 0.01633 0.01700 0.01714 0.01717 0.01747 0.01821 0.01832 0.01942 0.01958 0.01977 0.01987 0.01989 0.02027 0.02051 0.02057 0.02068 0.02072 0.02094 0.02100 0.02103 0.02128 0.02144 0.02158 0.02162 0.02252 0.02282 0.02331 0.02731 0.03446 0.04928 0.05470 0.05510 0.05653 0.05728 0.05749 0.05771 0.05789 0.05862 0.10987 0.11002 0.13456 0.13509 0.14710 0.15657 0.15934 0.15995 0.15996 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16013 0.16018 0.16063 0.16071 0.16338 0.20391 0.21827 0.21952 0.22005 0.22102 0.22347 0.22458 0.22681 0.23073 0.23438 0.23503 0.24257 0.24598 0.24620 0.24928 0.24998 0.25000 0.25043 0.25127 0.26396 0.27932 0.29246 0.30746 0.31367 0.32291 0.33210 0.33301 0.33327 0.33342 0.33642 0.33725 0.33750 0.33776 0.34049 0.34095 0.34235 0.34614 0.34671 0.34696 0.34773 0.34819 0.34868 0.34890 0.34934 0.35007 0.35170 0.35350 0.35530 0.36175 0.37493 0.38582 0.38933 0.39697 0.39811 0.40967 0.41023 0.41189 0.42483 0.43043 0.44521 0.44977 0.45991 0.46309 0.47871 0.48518 0.48849 0.49598 0.50767 0.50814 0.51508 0.52540 0.66075 0.90485 RFO step: Lambda=-2.44072637D-07. 1 2 3 0.00280564 0.00000317 0.00000000 0.00000104 0.00000030 0.00000030 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 R47 R48 R49 R50 R51 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 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 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 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 2.63736 2.79663 2.63466 2.79316 2.38215 2.61800 2.66050 1.95096 2.49392 2.74668 2.73632 2.71953 2.70827 2.71133 2.65193 2.85871 2.64055 2.06851 2.63807 2.07217 2.69360 2.06888 2.63660 2.07236 2.06912 2.72123 2.65341 2.67043 2.69600 2.67440 2.76426 2.70240 2.07036 2.06972 2.06562 2.66847 2.06631 2.07220 2.09823 2.88298 2.09572 2.09580 2.88358 2.09687 2.09699 2.08491 2.08488 2.08848 2.08876 2.08450 2.08451 2.04564 2.05403 2.11317 2.10540 2.06338 2.04031 2.06568 2.05835 2.15825 2.08873 2.08520 2.10903 2.09300 2.16811 2.02202 2.11378 2.08633 2.08210 2.10626 2.07324 2.10355 2.11593 2.06634 2.10087 2.11227 2.06903 2.10180 2.09444 2.10248 2.08619 2.01614 2.17837 2.08868 2.01986 2.17946 2.08386 2.08154 2.11074 2.09090 2.15447 2.14434 1.98223 2.10580 2.09039 2.08689 2.08958 2.10216 2.09123 2.10719 2.12506 2.05093 2.10252 2.09799 2.08267 2.10257 2.09363 2.08699 2.11499 2.13398 2.03421 1.86138 1.90855 1.90747 1.94620 1.94662 1.89308 1.86031 1.90802 1.90892 1.94503 1.94428 1.89669 1.93109 1.93161 1.91864 1.89043 1.89555 1.89564 1.92139 1.93027 1.93007 1.89584 1.89586 1.88952 3.13406 -0.00635 -3.14013 1.03634 -1.03350 -3.13590 0.00477 3.14009 1.03568 -1.03909 -3.07846 0.00878 0.08289 -3.12730 -3.00563 0.06736 -3.13081 0.01229 -0.03243 3.13185 3.06519 -0.05372 0.07141 -3.08145 -3.02350 0.10682 0.04351 -3.05031 3.13861 0.04479 -0.02082 3.13806 3.09777 -0.02653 0.02358 -3.13203 -3.09505 0.03252 -0.05853 3.09293 3.09342 -0.03831 -2.39498 0.81476 0.73576 -2.33769 -0.00222 -3.12778 3.09171 -0.03385 0.03573 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0.00038 -0.00045 0.00152 -0.00094 -0.00010 -0.00008 -0.00049 -0.00047 0.00034 0.00042 0.00075 0.00083 0.00042 0.00060 0.00001 0.00019 -0.00014 -0.00006 -0.00016 -0.00008 0.00018 0.00022 0.00020 0.00024 -0.00035 -0.00021 -0.00042 -0.00028 -0.00297 -0.00215 -0.00290 -0.00207 -0.00009 0.00000 -0.00027 -0.00017 0.00015 0.00012 0.00007 0.00004 0.00010 0.00013 -0.00005 -0.00002 0.00017 0.00000 0.00013 -0.00003 0.00004 -0.00001 0.00008 0.00002 -0.00005 0.00015 -0.00009 0.00010 -0.00007 -0.00001 0.00000 0.00005 0.00014 -0.00005 0.00005 -0.00014 -0.00012 -0.00004 -0.00003 0.00005 -0.00096 0.00137 -0.00105 0.00128 -0.00022 -0.00005 -0.00031 -0.00014 0.00005 -0.00003 0.00000 -0.00008 -0.00007 -0.00013 -0.00011 -0.00006 -0.00013 -0.00011 -0.00003 -0.00010 -0.00008 -0.00009 -0.00011 -0.00005 -0.00004 -0.00007 -0.00001 0.00000 -0.00003 0.00003 0.00006 -0.00010 0.00005 -0.00009 0.00002 -0.00010 -0.00027 0.00003 0.00010 -0.00001 0.00004 -0.00006 -0.00007 -0.00008 -0.00020 -0.00020 -0.00011 -0.00001 -0.00011 -0.00003 -0.00010 -0.00003 -0.00010 -0.00004 -0.00003 -0.00017 -0.00008 -0.00006 -0.00006 0.00002 -0.00013 -0.00011 -0.00003 -0.00004 -0.00001 -0.00015 -0.00006 -0.00006 -0.00005 -0.00006 -0.00002 -0.00001 -0.00005 -0.00003 -0.00003 -0.00006 -0.00006 -0.00001 -0.00001 -0.00006 -0.00006 -0.00003 0.00004 0.00015 -0.00009 -0.00003 -0.00008 -0.00005 -0.00003 0.00008 -0.00005 -0.00003 0.00008 0.00006 -0.00018 0.00011 0.00003 0.00001 -0.00004 0.00004 0.00010 -0.00014 -0.00003 -0.00006 0.00010 0.00003 0.00007 -0.00010 0.00003 -0.00012 0.00010 -0.00007 0.00003 0.00004 -0.00008 0.00003 0.00005 -0.00003 0.00005 -0.00002 -0.00004 -0.00024 0.00026 0.00000 -0.00006 0.00007 0.00000 -0.00010 0.00009 -0.00004 0.00000 0.00004 -0.00007 0.00000 0.00007 0.00005 -0.00010 0.00005 -0.00002 -0.00012 0.00014 -0.00011 -0.00003 0.00006 0.00001 0.00001 0.00006 -0.00011 0.00008 -0.00005 -0.00002 0.00002 0.00007 0.00004 0.00006 -0.00002 0.00002 -0.00005 -0.00005 -0.00001 0.00004 0.00004 -0.00005 -0.00005 0.00003 -0.00038 -0.00031 -0.00048 -0.00041 -0.00049 -0.00001 0.00006 0.00097 0.00101 0.00090 -0.00025 0.00048 0.00021 -0.00009 -0.00050 -0.00080 0.00258 -0.00097 0.00001 0.00001 -0.00013 -0.00013 0.00007 -0.00005 0.00022 0.00010 0.00010 0.00016 -0.00005 0.00000 -0.00005 0.00000 -0.00006 -0.00001 0.00006 0.00009 0.00007 0.00010 -0.00010 -0.00010 0.00001 0.00002 -0.00087 -0.00058 -0.00099 -0.00070 0.00000 0.00003 -0.00006 -0.00003 0.00003 0.00002 -0.00003 -0.00004 0.00005 0.00006 0.00005 0.00006 0.00004 -0.00001 0.00001 -0.00004 0.00013 0.00007 0.00007 0.00000 -0.00015 0.00004 -0.00008 0.00010 -0.00010 0.00003 -0.00003 0.00010 0.00018 0.00000 0.00009 -0.00009 -0.00021 -0.00011 -0.00012 -0.00002 -0.00152 0.00183 -0.00162 0.00174 -0.00007 -0.00002 -0.00010 -0.00005 0.00014 0.00004 0.00001 -0.00009 0.00009 0.00000 0.00004 -0.00001 -0.00010 -0.00006 0.00008 -0.00001 0.00003 -0.00009 -0.00013 -0.00004 -0.00007 -0.00011 -0.00002 0.00003 -0.00001 0.00008 2.63742 2.79653 2.63471 2.79306 2.38218 2.61791 2.66023 1.95098 2.49402 2.74667 2.73636 2.71947 2.70820 2.71125 2.65172 2.85851 2.64043 2.06850 2.63796 2.07213 2.69351 2.06885 2.63649 2.07231 2.06909 2.72106 2.65333 2.67038 2.69594 2.67441 2.76413 2.70229 2.07033 2.06968 2.06561 2.66832 2.06625 2.07215 2.09818 2.88292 2.09570 2.09578 2.88353 2.09684 2.09697 2.08485 2.08482 2.08847 2.08875 2.08444 2.08445 2.04560 2.05407 2.11333 2.10531 2.06335 2.04023 2.06563 2.05832 2.15832 2.08868 2.08517 2.10911 2.09307 2.16793 2.02213 2.11381 2.08634 2.08206 2.10631 2.07334 2.10341 2.11590 2.06628 2.10096 2.11230 2.06909 2.10170 2.09447 2.10235 2.08629 2.01607 2.17840 2.08872 2.01978 2.17950 2.08391 2.08152 2.11079 2.09088 2.15443 2.14410 1.98249 2.10580 2.09032 2.08695 2.08958 2.10206 2.09132 2.10715 2.12506 2.05097 2.10245 2.09799 2.08274 2.10262 2.09353 2.08703 2.11497 2.13386 2.03435 1.86128 1.90852 1.90753 1.94620 1.94663 1.89314 1.86020 1.90811 1.90887 1.94502 1.94430 1.89676 1.93113 1.93167 1.91862 1.89045 1.89550 1.89559 1.92138 1.93032 1.93011 1.89579 1.89580 1.88955 3.13368 -0.00666 -3.14060 1.03594 -1.03399 -3.13592 0.00483 3.14106 1.03669 -1.03819 -3.07871 0.00926 0.08310 -3.12739 -3.00613 0.06657 -3.12824 0.01131 -0.03242 3.13186 3.06505 -0.05385 0.07148 -3.08150 -3.02328 0.10692 0.04361 -3.05015 3.13855 0.04479 -0.02087 3.13807 3.09771 -0.02654 0.02364 -3.13194 -3.09498 0.03262 -0.05863 3.09283 3.09343 -0.03830 -2.39585 0.81418 0.73478 -2.33838 -0.00223 -3.12775 3.09165 -0.03388 0.03575 -3.11876 -3.12348 0.00519 0.00432 -3.12447 3.13586 0.00707 0.01857 3.13738 -3.10877 0.01004 0.00140 -3.13939 -3.14137 0.00102 3.14046 0.00043 0.00017 -3.13987 3.14141 -0.00036 -0.00105 3.14035 -0.00131 3.13879 3.13995 -0.00314 0.00128 -3.13981 -3.13999 0.00211 -0.00754 3.13598 3.13372 -0.00594 -0.02975 3.13448 3.09580 -0.02315 -0.00010 3.14099 -3.14151 -0.00042 1.04318 -1.05251 3.13670 3.12551 1.02983 -1.06415 -1.03820 -3.13389 1.05532 3.14122 -1.04681 1.04620 -1.06145 1.03369 3.12670 1.06020 -3.12784 -1.03483 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000021 0.008813 0.002806 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.318010e-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 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 2 3 4 4 4 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 16 16 16 18 18 19 20 21 21 22 23 24 24 24 25 25 25 26 26 26 27 27 27 14 24 15 25 17 5 17 39 23 7 8 9 10 12 11 17 18 28 13 29 13 30 19 31 32 15 20 21 20 22 23 19 33 34 35 22 36 37 38 26 40 41 27 42 43 44 45 46 47 48 49 1.3956 1.4799 1.3942 1.4781 1.2606 1.3854 1.4079 1.0324 1.3197 1.4535 1.448 1.4391 1.4332 1.4348 1.4033 1.5128 1.3973 1.0946 1.396 1.0965 1.4254 1.0948 1.3952 1.0966 1.0949 1.44 1.4041 1.4131 1.4267 1.4152 1.4628 1.4301 1.0956 1.0952 1.0931 1.4121 1.0934 1.0966 1.1103 1.5256 1.109 1.109 1.5259 1.1096 1.1097 1.1033 1.1033 1.1052 1.1053 1.1031 1.1031 -DE/DX = 0.0|-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 = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 14 15 5 5 17 4 7 7 8 6 6 10 6 6 11 6 6 18 7 7 13 8 8 13 7 7 19 10 10 11 1 1 15 2 2 14 20 20 22 3 3 4 9 9 19 12 12 18 14 14 16 15 15 22 16 16 21 5 5 16 1 1 1 26 26 40 2 2 2 27 27 42 24 24 24 44 44 45 25 25 25 47 47 48 1 2 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 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 24 25 17 39 39 23 8 9 9 10 12 12 11 17 17 18 28 28 13 29 29 13 30 30 19 31 31 11 32 32 15 20 20 14 21 21 22 23 23 4 8 8 19 33 33 18 34 34 16 35 35 22 36 36 21 37 37 16 38 38 26 40 41 40 41 41 27 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 117.2063 117.6875 121.076 120.6305 118.2227 116.9014 118.3547 117.935 123.6585 119.6756 119.4732 120.8382 119.9202 124.2238 115.8531 121.1109 119.5378 119.2954 120.6801 118.7878 120.5246 121.234 118.3927 120.3709 121.0243 118.5465 120.4243 120.0028 120.463 119.5302 115.5161 124.8112 119.6727 115.7294 124.8741 119.3965 119.2636 120.9366 119.7998 123.4421 122.8618 113.5733 120.6535 119.7704 119.5698 119.7239 120.4448 119.8185 120.7333 121.7569 117.5098 120.4655 120.206 119.3285 120.4684 119.9561 119.5756 121.18 122.2681 116.5519 106.6493 109.3516 109.2902 111.5088 111.5332 108.4654 106.5881 109.3217 109.3731 111.4421 111.3989 108.6721 110.6434 110.673 109.9298 108.3134 108.607 108.6123 110.0874 110.5966 110.5849 108.6236 108.6245 108.2614 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 24 24 14 14 14 25 25 15 15 15 17 39 5 5 39 39 4 4 8 8 9 9 7 7 9 9 7 7 8 8 6 6 12 12 6 6 10 10 6 6 17 17 6 6 11 11 6 6 28 28 7 7 29 29 8 8 30 30 7 7 31 31 1 1 20 20 1 1 15 15 2 2 14 14 22 22 23 23 20 20 23 23 20 20 22 22 9 9 33 33 15 15 36 36 1 1 1 40 40 40 41 41 41 2 2 2 42 42 42 43 43 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 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 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 21 21 21 21 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 14 14 24 24 24 15 15 25 25 25 5 5 17 17 17 17 23 23 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 17 17 17 17 18 18 18 18 13 13 13 13 13 13 13 13 19 19 19 19 15 15 15 15 20 20 20 20 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 19 19 19 19 22 22 22 22 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 15 20 26 40 41 14 21 27 42 43 23 23 3 8 3 8 16 38 10 12 10 12 11 17 11 17 18 28 18 28 13 29 13 29 19 31 19 31 13 30 13 30 3 4 3 4 19 33 19 33 11 32 11 32 10 32 10 32 18 34 18 34 2 21 2 21 16 35 16 35 22 36 22 36 14 35 14 35 21 37 21 37 5 38 5 38 12 34 12 34 16 37 16 37 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 179.5684 -0.3638 -179.916 59.3782 -59.215 -179.6741 0.2735 179.9139 59.3401 -59.5355 -176.3828 0.5032 4.7491 -179.1813 -172.21 3.8596 -179.3823 0.704 -1.858 179.4419 175.6222 -3.0779 4.0916 -176.554 -173.2338 6.1206 2.493 -174.7697 179.8289 2.5661 -1.1927 179.7977 177.4893 -1.5203 1.3512 -179.4522 -177.3334 1.8631 -3.3533 177.2117 177.2399 -2.1951 -137.2222 46.6822 42.156 -133.9395 -0.1274 -179.2086 177.1419 -1.9394 2.0471 -178.693 -178.9606 0.2993 0.2445 -179.0223 179.6685 0.4016 1.0617 179.7589 -178.1198 0.5773 0.0728 -179.8778 -179.9913 0.0581 179.9436 0.0224 0.0141 -179.9071 179.9957 -0.0224 -0.0586 179.9234 -0.0856 179.8389 179.901 -0.1746 0.0853 -179.8912 -179.9014 0.1221 -0.345 179.5734 179.6414 -0.4401 -1.7009 179.5937 177.3822 -1.3233 -0.0134 179.9631 -179.9955 -0.019 59.7645 -60.3041 179.7175 179.0791 59.0104 -60.9679 -59.4892 -179.5579 60.4638 179.9841 -59.9705 59.9452 -60.8129 59.2325 179.1481 60.7431 -179.2116 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 340.2469999999998 AuxInfo=1/0/N:27,26,25,24,19,18,13,12,10,9,11,22,21,20,23,16,7,6,8,15,14,17,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,25.1/rA:49OOO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s6;s6;s7;s8;s7;s10s11;s1;s2s14;;s3s4s8;s9;s12s18;s14s16;s15;s16s21;s5s16;s1;s2;s24;s25;s9;s10;s11;s12;s13;s18;s19;s20;s21;s22;s23;s4;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.527051 0.000000 6.679536 8.502629 0.000000 6.537373 7.732404 2.329867 0.000000 5.192927 6.378388 2.769410 1.370476 0.000000 9.387674 10.745933 3.373099 3.201483 4.467875 0.000000 10.788069 12.099375 4.639254 4.468064 5.791312 1.420590 0.000000 8.611530 10.055764 2.409532 2.409595 3.692956 1.433024 2.450568 0.000000 8.987895 10.294076 3.625587 3.367347 4.380945 1.431983 2.458377 2.513085 0.000000 11.404731 12.741357 5.088771 5.009232 6.368696 2.463437 1.430889 2.806235 3.767172 0.000000 9.369993 10.816608 3.191945 3.306925 4.544021 2.445784 2.819007 1.375688 3.765866 2.424926 0.000000 11.693544 12.928365 5.768390 5.527311 6.786389 2.460699 1.431907 3.761066 2.814966 2.494748 4.250862 0.000000 10.777361 12.167342 4.514311 4.551233 5.856527 2.830505 2.435752 2.425951 4.262040 1.372798 1.423334 3.747050 0.000000 1.370863 2.347306 6.168473 5.599383 4.228975 8.577677 9.954351 7.834955 8.192678 10.578249 8.611167 10.845188 9.988373 0.000000 2.348256 1.370778 7.334507 6.407227 5.068226 9.440902 10.777705 8.759063 9.024686 11.412962 9.526923 11.615071 10.858518 1.437615 0.000000 3.723674 4.171219 5.008184 3.665914 2.401019 6.735011 8.031478 6.062790 6.441916 8.643317 6.850408 8.908030 8.134441 2.422933 2.807224 0.000000 7.123724 8.661506 1.204785 1.428888 2.406991 2.542000 3.831849 1.503468 2.955659 4.309290 2.481452 5.002664 3.798495 6.397971 7.398764 4.806200 0.000000 10.037591 11.242297 4.950883 4.648310 5.601973 2.433618 2.816960 3.757214 1.371927 4.247733 4.879313 2.426471 5.077703 9.235752 9.993982 7.486090 4.327571 0.000000 11.362688 12.544819 5.893454 5.598760 6.707901 2.821922 2.433985 4.254335 2.429979 3.744681 5.079093 1.371673 4.869626 10.530137 11.267533 8.672594 5.195878 1.426113 0.000000 2.462152 3.633058 4.893758 4.214221 2.844093 7.212251 8.580993 6.458363 6.888134 9.193613 7.250299 9.498996 8.618391 1.386001 2.445754 1.415649 5.036896 7.981213 9.240025 0.000000 3.635195 2.467755 7.403905 6.062338 4.834296 9.081767 10.346832 8.470497 8.689149 10.975687 9.225160 11.139222 10.478669 2.445846 1.389065 2.434898 7.240608 9.604612 10.809426 2.821821 0.000000 4.165590 3.719705 6.353538 4.782148 3.652811 7.777628 9.006614 7.188062 7.445266 9.621566 7.942371 9.807671 9.155284 2.801363 2.418116 1.394767 6.042785 8.380377 9.532281 2.434596 1.407290 0.000000 4.978086 5.647748 4.073924 2.309377 1.306314 5.368230 6.618071 4.716197 5.192116 7.208534 5.512484 7.521193 6.742028 3.781601 4.283411 1.476593 3.602988 6.279297 7.377429 2.518329 3.775183 2.472797 0.000000 1.467667 3.992688 5.952849 6.317426 5.083218 8.930537 10.330501 8.115516 8.576684 10.917675 8.848830 11.269421 10.264175 2.423649 3.704029 4.287991 6.613184 9.665317 10.977772 2.873634 4.865820 5.094852 5.241914 0.000000 3.990088 1.465320 9.757591 8.761620 7.448735 11.783372 13.098870 11.140589 11.312948 13.745715 11.891115 13.882114 13.201178 3.702600 2.423991 5.102935 9.806815 12.199226 13.475749 4.865507 2.883691 4.289367 6.547993 5.453227 0.000000 2.330759 4.517786 7.228715 7.792639 6.585437 10.296868 11.691469 9.484224 9.920552 12.271080 10.188079 12.617868 11.599578 3.629934 4.658363 5.740630 7.991320 10.976469 12.300690 4.339005 5.965899 6.416301 6.752134 1.515930 5.881112 0.000000 4.512312 2.329359 10.822384 10.036067 8.691183 13.044683 14.390641 12.376216 12.549467 15.042687 13.125335 15.183525 14.468839 4.655007 3.629848 6.422887 10.989618 13.439549 14.751740 5.962254 4.348721 5.740867 7.892927 5.878791 1.516269 5.918564 0.000000 7.961942 9.307808 3.094109 2.863894 3.618858 2.182282 3.443163 2.746980 1.091326 4.641636 4.115888 3.906194 4.901973 7.202692 8.068397 5.584654 2.585738 2.142644 3.424320 5.931953 7.815695 6.636293 4.453930 7.556315 10.359371 8.892679 11.557971 0.000000 12.491557 13.797225 6.161002 6.068582 7.433855 3.442358 2.175098 3.896622 4.630937 1.090427 3.421214 2.709204 2.145938 11.651901 12.461492 9.679140 5.399701 4.872044 4.075123 10.266373 11.984122 10.615747 8.230721 12.007287 14.776997 13.356603 16.090913 5.583706 0.000000 9.024698 10.508421 3.193618 3.447479 4.490398 3.441906 3.910511 2.151465 4.660874 3.401644 1.091740 5.342403 2.172607 8.318295 9.256300 6.689130 2.692438 5.860306 6.149784 7.003139 9.018938 7.795550 5.454334 8.483180 11.600834 9.785946 12.795166 4.831923 4.308677 0.000000 12.751411 13.965889 6.726937 6.496016 7.788695 3.439660 2.175192 4.623326 3.904366 2.709202 4.873207 1.089443 4.076513 11.890169 12.642391 9.911062 5.960657 3.422991 2.145577 10.535771 12.129489 10.779789 8.500168 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6.522930 6.745894 1.525610 6.174364 0.000000 4.759456 2.408518 11.175462 10.178177 8.845141 13.076063 14.448999 12.594323 12.433398 15.265110 13.553124 15.090911 14.863718 4.797518 3.719555 6.533895 11.229978 13.189719 14.516593 6.100071 4.388740 5.794389 7.987350 6.168412 1.525925 6.382086 0.000000 8.120585 9.193512 3.739956 2.502700 3.390985 2.196000 3.473528 2.793179 1.094608 4.680558 4.179149 3.927696 4.958248 7.185987 7.859605 5.199993 2.770549 2.155802 3.443399 5.873217 7.368380 6.087738 3.937400 7.894965 10.089968 9.291577 11.458275 0.000000 12.696330 13.981045 6.203367 6.178307 7.556758 3.483151 2.184015 3.947564 4.659715 1.096543 3.442893 2.710430 2.169387 11.838565 12.603125 9.770139 5.454864 4.899849 4.100943 10.434860 12.057641 10.674284 8.320084 12.210932 14.896529 13.521687 16.302537 5.624779 0.000000 9.257121 10.970576 2.650952 3.796209 4.798571 3.452459 3.935114 2.151533 4.687602 3.435668 1.094804 5.369547 2.192792 8.668260 9.696282 7.125522 2.614478 5.908178 6.200435 7.338935 9.530297 8.329157 5.913767 8.545135 12.105779 9.721854 13.351727 4.879231 4.349629 0.000000 12.911728 13.909161 7.042577 6.413578 7.751141 3.480965 2.182891 4.672233 3.931007 2.706942 4.896748 1.096644 4.097905 11.929713 12.526721 9.715655 6.062072 3.443481 2.167702 10.556448 11.828009 10.434515 8.278872 12.606157 14.690260 13.988753 16.139936 5.023908 2.459575 5.975182 0.000000 11.693189 13.258920 5.005655 5.683096 6.916124 3.960612 3.454127 3.447372 5.395295 2.167393 2.183831 4.658202 1.094932 11.009692 11.937351 9.230678 4.654817 6.197102 5.894700 9.643228 11.603235 10.305908 7.884698 11.035647 14.307412 12.231310 15.622439 6.035821 2.508066 2.518616 4.800791 0.000000 10.091258 10.778851 6.160840 4.811426 5.648490 3.460405 3.939052 4.703161 2.161724 5.370510 5.914581 3.430986 6.199160 9.062782 9.485707 6.989892 5.145673 1.095587 2.188990 7.861396 8.778680 7.527404 5.828969 10.037798 11.459572 11.427159 12.860458 2.477121 5.975702 6.837029 4.343673 7.274397 0.000000 12.342346 13.060782 7.484221 6.376478 7.501032 3.965160 3.458267 5.412308 3.442787 4.658232 6.200947 2.166759 5.894122 11.292036 11.725430 9.082904 6.417404 2.191409 1.095248 10.016146 10.941614 9.614301 7.776398 12.217658 13.716605 13.621610 15.160324 4.337970 4.801580 7.276850 2.505555 6.817158 2.515418 0.000000 2.784585 4.584611 4.226010 3.858051 2.525355 6.773764 8.197767 5.991703 6.490921 8.823138 6.853655 9.140757 8.245197 2.186778 3.464615 2.161207 4.504364 7.646145 8.909175 1.093081 3.921214 3.426383 2.698671 2.579623 5.897528 4.094840 6.984274 5.540808 9.913207 6.589690 10.192050 8.974433 7.720724 9.814478 0.000000 4.575545 2.767576 8.567072 6.961776 5.832102 9.658954 10.927424 9.390057 8.980025 11.817971 10.440458 11.445779 11.610085 3.459407 2.178842 3.438908 8.240289 9.624808 10.857794 3.922177 1.093443 2.168458 4.657099 5.888128 2.570161 6.978106 4.086691 8.131775 12.789835 10.454168 12.448978 12.443982 9.333198 11.458873 5.014460 0.000000 5.324932 4.655746 6.838522 4.876340 4.024421 7.357432 8.553713 7.211830 6.712124 9.464979 8.297454 9.037627 9.363879 3.932729 3.441543 2.180632 6.252284 7.340322 8.498548 3.448633 2.173704 1.096563 2.708629 6.211383 4.952839 7.613598 6.476533 5.980795 10.400476 8.455577 10.015679 10.235790 7.152866 9.123175 4.330577 2.488908 0.000000 5.936393 6.284519 4.745836 2.556639 2.130528 4.977577 6.197666 4.805897 4.490151 7.072887 5.915970 6.812072 6.964821 4.655671 4.899705 2.196500 3.962136 5.320646 6.439963 3.487762 4.082190 2.672791 1.110335 6.281765 6.970247 7.805062 8.443943 3.840201 8.035865 6.163898 7.807716 7.865239 5.386620 7.213087 3.795911 4.755601 2.418723 0.000000 7.283930 8.223020 3.246883 1.032402 2.107749 2.754067 4.002862 2.547264 2.666474 4.813303 3.713485 4.833322 4.708970 6.224531 6.833029 3.987050 2.103018 3.801934 4.757284 4.851004 6.247574 4.873692 2.525073 7.184482 9.087922 8.669192 10.508547 2.327396 5.816519 4.151638 5.830371 5.661308 4.282319 5.712701 4.628276 7.014845 4.721553 2.303194 0.000000 2.123140 4.625409 5.614143 5.871588 4.656866 8.509978 9.943937 7.710752 8.164629 10.553737 8.506319 10.876702 9.917751 2.736782 4.083631 4.174414 6.219725 9.276051 10.590816 2.816010 5.100773 5.137619 4.924007 1.109007 6.081037 2.190443 6.744133 7.149786 11.649188 8.144429 11.938423 10.596561 9.248762 11.466503 2.325867 6.110941 6.166670 5.998862 6.727937 0.000000 2.122389 4.618094 5.560033 5.885246 4.666474 8.715943 10.100719 7.720280 8.608275 10.531236 8.314500 11.168838 9.736854 2.734678 4.077541 4.173732 6.216511 9.831984 11.057003 2.817677 5.093897 5.132868 4.926420 1.109048 6.070036 2.190780 6.733153 7.690334 11.617324 7.790173 12.189758 10.296762 9.956261 12.003334 2.332955 6.102452 6.161213 5.997438 6.741973 1.799724 0.000000 4.619333 2.121622 10.067839 8.787752 7.539717 11.663595 12.967318 11.218991 11.085132 13.755928 12.156085 13.594702 13.397168 4.084662 2.741780 5.151906 9.951172 11.828844 13.076597 5.099422 2.834588 4.179573 6.524046 6.072639 1.109617 6.740421 2.190349 10.199324 14.754330 12.008748 14.603763 14.149779 11.572125 13.722787 6.115665 2.328424 4.697165 6.810604 8.982091 6.621008 6.359322 0.000000 4.626058 2.122325 10.110281 8.786985 7.541791 11.519289 12.854294 11.222804 10.751417 13.783156 12.299633 13.363024 13.540497 4.089704 2.743996 5.155073 9.963862 11.376537 12.690630 5.104482 2.834412 4.180729 6.526771 6.083176 1.109682 6.751279 2.189856 9.805310 14.789276 12.254069 14.401979 14.381422 10.973467 13.260474 6.122120 2.324450 4.697318 6.814026 8.978198 6.382676 6.620522 1.803070 0.000000 2.659136 4.674058 8.011058 8.384514 7.119989 11.204783 12.603228 10.230896 11.017311 13.045148 10.807477 13.643531 12.230036 3.986463 4.890460 6.177756 8.725475 12.187801 13.463588 4.797151 6.234655 6.778368 7.208444 2.175212 5.996672 1.103288 6.061825 10.048430 14.131765 10.237316 14.677943 12.754422 12.211622 14.374753 4.644073 7.027645 7.866223 8.233747 9.216712 3.106228 2.537464 6.471672 6.725166 0.000000 2.664061 4.687812 8.044831 8.373212 7.112572 11.043629 12.475846 10.220681 10.674295 13.059893 10.951250 13.404374 12.370007 3.991293 4.900415 6.179675 8.724845 11.744899 13.083754 4.797472 6.244530 6.784796 7.207000 2.175574 6.014664 1.103272 6.081707 9.641664 14.154437 10.503889 14.468515 12.992242 11.644230 13.930554 4.640147 7.039904 7.873216 8.235288 9.205180 2.534499 3.106764 6.733885 6.499324 1.788686 0.000000 3.383485 5.848433 7.188260 7.957735 6.823824 10.520163 11.899815 9.528983 10.370090 12.310415 10.067404 12.958147 11.478327 4.586468 5.779782 6.426135 8.058116 11.560226 12.814392 5.004673 7.030944 7.304581 7.201409 2.167568 7.268428 1.105175 7.483590 9.413930 13.390641 9.487658 13.980515 11.988099 11.618760 13.739903 4.502755 7.952345 8.377003 8.295461 8.887892 2.536687 2.533828 7.813785 7.827471 1.793536 1.793582 0.000000 5.840989 3.382701 12.114661 10.991915 9.690318 13.848427 15.195385 13.426441 13.167296 16.041111 14.406442 15.780719 15.687916 5.781244 4.590511 7.320856 12.101543 13.857006 15.166031 7.028771 5.023065 6.431334 8.749417 7.263605 2.169965 7.483205 1.105323 12.214459 17.060011 14.240925 16.816741 16.460013 13.488083 15.763877 7.961472 4.502047 6.979590 9.103994 11.249877 7.821111 7.808570 2.537757 2.536695 7.141351 7.162715 8.583352 0.000000 4.664643 2.658096 11.214231 10.367447 9.017056 13.342251 14.717328 12.750267 12.804812 15.446892 13.621057 15.446519 14.952621 4.887845 3.985058 6.787469 11.353155 13.648408 14.959846 6.225560 4.807984 6.171909 8.239285 5.990919 2.174734 6.062606 1.103070 11.838639 16.492097 13.334809 16.489868 15.652845 13.395859 15.659211 7.033943 4.632385 6.918806 8.764319 10.755305 6.718512 6.464669 2.534238 3.105504 5.567687 5.866456 7.142395 1.793666 0.000000 4.669911 2.657712 11.250642 10.365549 9.017513 13.216110 14.617454 12.752292 12.518296 15.469671 13.746911 15.243571 15.078781 4.890763 3.985533 6.788721 11.362860 13.260543 14.625424 6.228401 4.807066 6.171765 8.240273 6.000127 2.174591 6.073267 1.103077 11.502614 16.521849 13.552943 16.311782 15.859468 12.885594 15.258081 7.038162 4.629891 6.918116 8.765907 10.750899 6.484380 6.718274 3.105721 2.533846 5.856789 5.596740 7.155920 1.793682 1.787765 0.000000 0.4106825 0.0600197 0.0547848 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= 293 293 294 295 295 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 21321 NPrTT= 109444 LenC2= 15443 LenP2D= 46673. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 4.37D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 294 294 295 295 296 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1184.66755146656 -1184.61900965114 0.048541815419 -1184.95025658480 -0.331246933660 -1185.01165732805 -0.061400743252 -1185.11930769257 -0.107650364524 -1185.12549802038 -0.006190327806 -1185.12721001350 -0.001711993119 -1185.12753557903 -0.000325565529 -1185.12755976461 -0.000024185581 -1185.12756706544 -0.000007300833 -1185.12758394224 -0.000016876795 -1185.12757384741 0.000010094827 -1185.12758549366 -0.000011646250 -1185.12758593192 -0.000000438263 -1185.12758593701 -0.000000005089 -1185.12758593736 -0.000000000351 -1185.12758593739 -0.000000000025 -1185.12758594 17 1.180483220997e+03 -7.128164368683e+03 2.579671573510e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318204 IEndB= 318204 NGot= 939524096 MDV= 939321443 LenX= 939321443 LenY= 939222406 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. -3.91522655e-02 1.35822973e+00 -1.16380477e+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 45 46 47 48 49 8 8 8 7 7 6 6 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 1 1 1 1 1 1 1 0.003517731 -0.004525176 0.002911359 0.005953523 -0.001296137 -0.000057162 0.026938555 -0.057336702 0.040681307 -0.005482669 -0.008925817 0.007017880 0.000547949 -0.003358072 0.002203512 0.010984764 -0.002481174 -0.000280456 -0.016011842 0.004479131 -0.000725754 0.007718131 -0.008085382 -0.007811053 0.011909769 0.003154382 0.012021819 -0.010275525 -0.003751323 -0.012229346 -0.005947496 0.008275916 0.012651480 -0.005931445 0.008928698 0.012367314 0.006255104 0.005994139 0.014407700 0.005977921 0.009187783 -0.008266062 -0.006460000 -0.010003602 0.008926334 -0.020416617 0.002672164 0.001738844 -0.018198253 0.061757254 -0.044536385 -0.007331973 -0.006069154 -0.014274790 0.003190332 -0.009058869 -0.014040180 -0.006479923 -0.005488549 0.005376761 -0.002401632 0.008343123 -0.006097902 0.005661329 0.006180457 -0.005666327 0.019699402 -0.003199158 -0.001059109 0.008932850 0.000677537 -0.002136137 0.001768027 -0.007663476 0.005645432 0.001720866 -0.006393427 0.004705075 0.007814457 -0.000672028 -0.000869975 0.002752261 -0.000916138 -0.000151491 -0.003926261 0.001193992 -0.000075484 0.002641881 -0.000220367 0.001059652 -0.004629133 0.001303178 -0.000099729 -0.002301314 0.002233789 0.002400079 0.002103525 -0.002133354 -0.002312255 -0.003234167 -0.000701419 -0.002915185 -0.002207101 0.000490381 -0.000013302 0.003960303 0.002968392 -0.003038600 -0.003923387 0.004074641 -0.002505386 -0.006323418 0.003443085 -0.001602585 -0.002983386 0.002099038 -0.000565756 -0.003736025 -0.002637762 0.001746539 -0.003530318 -0.001729776 0.002943069 0.001881989 0.004450001 -0.002084882 0.001461929 0.002835203 -0.004164362 0.000023446 0.003308382 0.002244718 -0.001033766 -0.001286823 -0.003650865 -0.002862809 -0.004524190 0.004023200 0.004976530 0.003522016 -0.003629938 -0.000882701 0.002615690 0.002678964 -0.001881412 -0.001730498 -0.002890576 0.061757254 0.010745991 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1185.14377905442 -1185.14382795428 -0.000048899861 -1185.14382719170 0.000000762584 -1185.14382819978 -0.000001008083 -1185.14382824668 -0.000000046903 -1185.14382825878 -0.000000012102 -1185.14382825991 -0.000000001123 -1185.14382826000 -0.000000000095 -1185.14382826006 -0.000000000058 -1185.14382826 9 1.179331785407e+03 -7.084238731375e+03 2.558275573072e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318204 IEndB= 318204 NGot= 939524096 MDV= 939321443 LenX= 939321443 LenY= 939222406 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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-9.917024 -9.916658 -9.916412 -9.916021 -9.915965 -9.915597 -9.908937 -9.908425 -9.899661 -9.893411 -9.885531 -0.975170 -0.961156 -0.955773 -0.915428 -0.807651 -0.790314 -0.768083 -0.755484 -0.718666 -0.710044 -0.696500 -0.681991 -0.676631 -0.665728 -0.659395 -0.608062 -0.589174 -0.574098 -0.566854 -0.564403 -0.553324 -0.543007 -0.529309 -0.521825 -0.492622 -0.482867 -0.476176 -0.466969 -0.458125 -0.450728 -0.432032 -0.428531 -0.421204 -0.419576 -0.409562 -0.406547 -0.393290 -0.392001 -0.384334 -0.380098 -0.366055 -0.363665 -0.361653 -0.359324 -0.353630 -0.351383 -0.345826 -0.342255 -0.338852 -0.334715 -0.330647 -0.324676 -0.319335 -0.311525 -0.306147 -0.304739 -0.298480 -0.283373 -0.280671 -0.271115 -0.270458 -0.265259 -0.234693 -0.232117 -0.228731 -0.211654 -0.199801 -0.196662 -0.173916 -0.091445 -0.072291 -0.052385 -0.037980 -0.027408 0.001884 0.015849 0.038928 0.039655 0.056687 0.077278 0.083972 0.089349 0.093140 0.095624 0.099794 0.105174 0.105773 0.113115 0.115074 0.118141 0.126091 0.126855 0.135415 0.140456 0.143005 0.146103 0.149213 0.157857 0.161583 0.167750 0.171004 0.177192 0.180784 0.182883 0.186596 0.188045 0.192508 0.193045 0.199154 0.205816 0.210330 0.213882 0.217904 0.221843 0.234476 0.245137 0.248026 0.249854 0.254850 0.257314 0.260228 0.267040 0.269162 0.272262 0.276736 0.280814 0.283519 0.285297 0.287516 0.291559 0.295009 0.304161 0.307871 0.310171 0.320402 0.322087 0.326747 0.333005 0.334717 0.337821 0.341886 0.348808 0.356428 0.357306 0.360255 0.363174 0.365723 0.371685 0.374794 0.380334 0.385126 0.385456 0.392239 0.394844 0.400612 0.404023 0.407191 0.412822 0.416252 0.419997 0.423900 0.426202 0.429382 0.432720 0.435560 0.444916 0.450758 0.454228 0.459900 0.465892 0.473101 0.480294 0.483123 0.497530 0.507760 0.528965 0.529418 0.537783 0.555690 0.563773 0.574591 0.578898 0.585771 0.599294 0.609642 0.611257 0.614435 0.623131 0.631041 0.638128 0.649379 0.667710 0.677605 0.684094 0.690762 0.708545 0.723244 0.739776 0.757752 0.768388 0.771552 0.775488 0.784740 0.813612 0.835728 0.838196 0.852502 0.857646 0.871154 0.881981 0.887773 0.890298 0.927053 0.929730 0.937989 0.943016 0.947339 0.955677 0.957178 0.972762 0.977839 0.987858 0.995989 1.012414 1.027251 1.035281 1.044422 1.068604 1.073989 1.077714 1.079619 1.080395 1.085906 1.092476 1.093064 1.113295 1.119370 1.121930 1.157411 1.161005 1.171430 1.193197 1.200278 1.224436 1.233185 1.255368 1.264171 1.278916 1.295173 1.300164 1.328117 1.381386 1.387938 1.435381 1.465855 1.487029 1.539457 1.704013 1.788176 1.816239 22.260431 22.280755 22.466799 22.498420 22.510228 22.528713 22.534399 22.560974 22.572272 22.578071 22.606717 22.626145 22.632929 22.639574 22.661197 22.681907 22.688818 22.716128 22.730288 22.757117 22.782807 22.791683 31.428926 31.536769 41.561331 41.563223 41.576698 29.115821 29.115934 29.117265 22.045059 22.046615 15.956168 15.955788 15.955195 15.959477 15.959430 15.953452 15.953796 15.953560 15.953038 15.954102 15.955640 15.954305 15.955662 15.954212 15.955215 15.954225 15.954504 15.954496 15.954497 15.953024 15.956318 15.956324 2.476775 2.241311 2.586036 2.403393 1.533281 1.738941 1.765381 1.537376 1.603788 1.620681 1.562317 1.646165 1.687860 1.667822 1.678711 1.683237 1.535445 1.555502 1.576344 1.513984 1.574688 1.505122 1.505944 1.648982 1.335908 1.438097 1.277506 1.498025 1.618966 1.227187 1.048123 1.471137 1.037541 1.528182 1.273947 1.368723 1.271821 1.313240 1.388566 1.437403 1.551263 1.133406 1.354832 1.181476 1.791868 1.522450 1.253655 1.291383 1.478644 1.320333 1.219211 1.315203 1.562835 1.210323 1.468683 1.446421 1.144730 2.023453 1.462058 1.634892 2.235595 1.263494 1.569975 1.464986 1.694531 1.595166 1.774510 1.995114 1.868819 1.561401 1.666633 1.443056 1.673505 1.580529 1.837213 1.845671 1.630919 2.060749 1.382072 2.105013 1.460724 1.460145 1.346232 1.151162 1.252950 1.263864 1.178108 1.530958 1.557977 1.389440 1.266033 1.519834 1.325220 1.350260 1.542223 1.445376 1.674858 1.201132 1.223536 1.209932 1.186877 1.468477 1.564754 1.082910 1.601246 1.295186 1.395081 1.152377 1.537721 1.264439 1.427075 1.628315 1.588925 1.178945 1.612330 1.712019 1.283317 1.418025 1.186044 1.369120 1.520350 1.660088 1.413787 1.421604 1.396470 1.498299 1.312591 1.073070 1.440826 1.433063 1.422055 1.709895 1.936860 1.576311 1.751915 1.683919 1.736335 1.529111 1.760172 1.705413 1.767316 1.564797 1.669960 2.056382 1.534682 1.965977 1.633080 1.542574 2.043969 1.567949 2.384999 1.878118 2.101825 1.728142 1.554801 1.913634 1.805821 1.928643 2.024001 2.027420 2.250370 2.318659 1.865557 2.276281 2.292115 2.064449 2.208356 1.856123 2.340583 1.668471 2.183546 2.282578 1.663426 1.953193 2.217284 1.619601 2.647526 2.052628 2.007041 1.972836 2.328926 2.373404 2.447403 2.262031 2.692865 2.353120 2.392197 2.562626 3.008191 2.480595 2.075049 2.786554 2.399508 2.667310 2.281821 2.149668 2.401101 2.368635 2.454523 2.050911 2.547396 2.397326 2.501872 2.487809 2.673976 2.601126 2.863063 2.627171 2.793561 2.890957 2.856745 2.852055 2.775351 2.833164 2.970554 3.045896 2.932425 2.950363 2.889385 2.948092 2.795996 2.923582 2.920559 2.750053 2.882964 2.723616 2.805424 2.449567 2.662304 2.615054 2.751083 2.530695 2.630342 2.859336 2.612875 2.610357 2.747343 2.803296 2.792191 2.582664 2.901899 2.813157 2.946853 3.199652 2.822627 2.749497 2.717796 2.665946 2.833037 2.886117 3.094854 3.194906 3.124239 2.890539 2.936444 3.181535 3.876847 5.153556 5.358010 5.449529 57.411948 57.411039 57.406641 57.404141 57.403954 57.405367 57.412533 57.400723 57.406874 57.403138 57.405301 57.383917 57.392337 57.392757 57.401461 57.392188 57.403847 57.398924 57.399662 57.389942 57.377198 57.383125 80.093344 80.047810 105.842719 105.844232 105.840846 1.179331785407D+03 PT7859.700S 2018-03-15T07:45:50.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O O N N C C 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 H H H H H 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6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 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 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 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|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 1.13235 0.85931 0.94717 0.90965 1.16880 1.14671 1.10943 0.36088 0.32454 0.28509 1.13235 0.85931 0.94843 0.90668 1.00116 1.22909 1.19376 0.20277 0.39771 0.35876 1.13254 0.85915 0.97748 0.85742 1.29573 1.02908 1.04527 0.41199 0.31774 0.28934 1.15924 0.83104 0.83585 0.72945 0.91074 1.09319 1.07608 0.12848 0.34410 0.29919 1.15988 0.83012 0.89920 0.78145 0.83793 1.00653 1.02211 -0.02817 0.23923 0.20340 1.17436 0.81375 0.74950 0.49642 0.89931 0.79147 0.90946 -0.13132 0.14771 -0.03820 1.17436 0.81382 0.75530 0.44449 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0.20773 0.11402 1.17427 0.81399 0.74206 0.58735 0.90639 0.85912 0.88133 0.12619 0.21097 0.21155 1.17430 0.81412 0.74500 0.52618 0.92090 0.85309 0.86965 0.03736 0.19969 0.20010 1.17436 0.81402 0.74598 0.57968 0.91400 0.84503 0.85846 0.13701 0.19909 0.16993 1.17436 0.81403 0.76472 0.52856 0.92288 0.83779 0.84020 0.08643 0.23002 0.20626 1.17442 0.81420 0.74818 0.61182 0.88838 0.87297 0.81865 0.10800 0.11271 0.09254 1.17442 0.81420 0.74804 0.60992 0.84912 0.88931 0.84133 0.05552 0.14104 0.12285 1.17422 0.81433 0.72511 0.69097 0.89497 0.91075 0.91387 0.16696 0.19646 0.19792 1.17422 0.81433 0.72535 0.69119 0.85991 0.92852 0.93132 0.12391 0.21625 0.21748 0.51534 0.21076 0.51536 0.24301 0.51180 0.21843 0.51555 0.24466 0.51529 0.25045 0.51571 0.25270 0.51568 0.25223 0.51024 0.18532 0.51659 0.23577 0.51544 0.26238 0.51356 0.27826 0.49122 0.20182 0.51429 0.27079 0.51415 0.26980 0.51444 0.27646 0.51447 0.27695 0.50851 0.26031 0.50859 0.26058 0.50751 0.28413 0.50766 0.28768 0.50815 0.25682 0.50815 0.25699 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 45 46 47 48 49 O O O N N C C 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 H H H H H H H -0.243929 -0.230010 -0.215730 -0.407352 0.048321 0.187547 0.397356 0.150970 -0.396092 -0.434003 -0.386369 -0.426104 -0.238943 0.224244 0.204392 0.502147 0.106666 -0.252147 -0.244917 -0.513231 -0.340380 -0.437566 -0.405273 -0.241869 -0.245736 -0.685561 -0.682471 0.273894 0.241626 0.269775 0.239788 0.234260 0.231590 0.232095 0.304440 0.247644 0.222175 0.208177 0.306961 0.214924 0.216055 0.209109 0.208587 0.231187 0.230828 0.208364 0.204669 0.235031 0.234863 0.00000 -1.21080694e-01 1.26934717e+00 -1.60701982e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3078 3.2264 -4.0846 5.2142 -121.0411 -157.6150 -145.8340 -3.5227 -3.3011 -2.4856 20.4556 -16.1183 -4.3373 -3.5227 -3.3011 -2.4856 -111.1967 53.4242 31.1080 24.0884 115.3257 -64.3452 -12.2684 31.1597 15.2756 -58.2020 -18957.1840 -1133.7590 -2438.2624 420.2717 -264.6571 327.0688 338.2229 362.0241 395.0218 -3854.4684 -3490.4795 -608.4153 17.5943 132.0232 104.2190 0 -1185.1438283 9.866E-9 3.382E-5 15.2082339,-11.983548,-3.2246859,-2.6190684,-2.4542995,-1.847977 C01 [X(C22H22N2O3)] -0.1210807 1.2693472 -1.6070198 @ 0.000017318 -0.000031672 0.000021596 0.000039746 0.000003018 -0.000005805 -0.000026419 0.000030482 -0.000024068 0.000005333 -0.000078108 0.000088035 -0.000076974 -0.000016507 0.000013079 0.000014864 -0.000012179 -0.000041398 -0.000011866 0.000001657 -0.000004600 -0.000012545 0.000024592 0.000176623 -0.000042810 0.000006901 -0.000033223 0.000036451 -0.000008163 0.000019239 0.000004557 -0.000005114 -0.000067320 0.000030451 -0.000015315 -0.000014626 0.000006892 -0.000010189 -0.000036534 -0.000025092 0.000036303 -0.000044666 -0.000065913 -0.000009791 0.000015891 -0.000027103 -0.000057440 -0.000020103 0.000001494 0.000014652 -0.000130899 -0.000008464 0.000008878 0.000036402 0.000015639 -0.000001789 0.000026665 0.000013654 -0.000003593 -0.000033022 -0.000028104 0.000020296 0.000007818 0.000047345 -0.000017599 -0.000014123 0.000096566 0.000181295 0.000053516 -0.000012428 0.000020703 0.000017181 -0.000003645 0.000014706 -0.000005008 0.000008088 0.000023382 -0.000030471 -0.000026656 -0.000014761 0.000016519 -0.000001861 0.000000702 -0.000001572 0.000010634 -0.000000986 0.000013792 0.000002621 -0.000002654 -0.000012583 0.000013846 -0.000006599 -0.000010296 -0.000006795 0.000000666 -0.000016375 0.000001168 -0.000000195 0.000011897 -0.000001566 0.000002423 0.000014608 0.000006893 0.000004472 -0.000003217 -0.000014825 -0.000015762 0.000015781 -0.000000320 -0.000016324 0.000012199 -0.000009125 -0.000052540 -0.000018621 -0.000001424 -0.000007421 -0.000016493 0.000011336 0.000009702 -0.000010173 0.000010887 -0.000005482 0.000004026 0.000013636 -0.000011801 0.000006791 -0.000004124 -0.000007987 0.000014221 -0.000010229 -0.000013010 -0.000000985 -0.000004404 0.000005678 0.000017833 0.000007337 0.000004446 -0.000003529 -0.000001688 -0.000007296 0.000008175 0.000003380 -0.000001820 -0.000014073 0.000004244 0.000017147 0.000001896 340.2469999999998 AuxInfo=1/0/N:27,26,25,24,19,18,13,12,10,9,11,22,21,20,23,16,7,6,8,15,14,17,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,25.1/rA:49OOO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s6;s6;s7;s8;s7;s10s11;s1;s2s14;;s3s4s8;s9;s12s18;s14s16;s15;s16s21;s5s16;s1;s2;s24;s25;s9;s10;s11;s12;s13;s18;s19;s20;s21;s22;s23;s4;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000271940 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C22H22N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 340.2469999999998 0 1 AuxInfo=1/0/N:27,26,25,24,19,18,13,12,10,9,11,22,21,20,23,16,7,6,8,15,14,17,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,25.1/rA:49OOO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s6;s6;s7;s8;s7;s10s11;s1;s2s14;;s3s4s8;s9;s12s18;s14s16;s15;s16s21;s5s16;s1;s2;s24;s25;s9;s10;s11;s12;s13;s18;s19;s20;s21;s22;s23;s4;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16412.inp" -scrdir="/scratch/" chk=000271940-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 000271940 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 16 16 16 14 14 12 12 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 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 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 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 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| 0.000181 0.000046 0.056001 0.024691 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.569567e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2161.4875453716 314 736 314 96 96 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 49 49 49 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 0 0 0 0 0 340.2469999999998 AuxInfo=1/0/N:27,26,25,24,19,18,13,12,10,9,11,22,21,20,23,16,7,6,8,15,14,17,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,25.1/rA:49OOO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s6;s6;s7;s8;s7;s10s11;s1;s2s14;;s3s4s8;s9;s12s18;s14s16;s15;s16s21;s5s16;s1;s2;s24;s25;s9;s10;s11;s12;s13;s18;s19;s20;s21;s22;s23;s4;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.646456 0.000000 6.901512 8.767783 0.000000 6.602472 7.825036 2.351016 0.000000 5.231680 6.472815 2.822413 1.385388 0.000000 9.527692 10.754379 3.671896 3.054834 4.396634 0.000000 10.959892 12.144991 4.880591 4.422096 5.791490 1.453481 0.000000 8.775658 10.221646 2.438650 2.444191 3.749964 1.447996 2.491668 0.000000 9.128565 10.174176 4.170208 3.061535 4.191224 1.439113 2.478603 2.545118 0.000000 11.607073 12.929641 5.127707 5.112479 6.485635 2.495824 1.433154 2.851156 3.791280 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3.788375 2.490029 0.000000 1.479911 4.125973 6.151606 6.353186 5.076942 9.150441 10.572913 8.271590 8.882735 11.116076 8.986872 11.555310 10.410092 2.454898 3.753907 4.305024 6.759844 10.028656 11.321538 2.878469 4.917459 5.137106 5.220299 0.000000 4.123918 1.478075 9.993047 8.822169 7.525164 11.686870 13.037072 11.257679 11.036465 13.874015 12.246825 13.651418 13.524150 3.756947 2.458361 5.150902 9.941751 11.772792 13.077749 4.916401 2.892851 4.304637 6.581981 5.602882 0.000000 2.410679 4.768610 7.366150 7.805564 6.565680 10.525282 11.937281 9.601771 10.282333 12.430176 10.239137 12.943871 11.663045 3.719416 4.799322 5.796675 8.098643 11.430529 12.724668 4.375155 6.107264 6.522930 6.745894 1.525608 6.174364 0.000000 4.759457 2.408518 11.175463 10.178177 8.845142 13.076063 14.449000 12.594323 12.433398 15.265110 13.553125 15.090912 14.863718 4.797518 3.719556 6.533895 11.229978 13.189720 14.516594 6.100071 4.388740 5.794389 7.987351 6.168412 1.525925 6.382087 0.000000 8.120585 9.193512 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12.606158 14.690260 13.988753 16.139937 5.023909 2.459574 5.975183 0.000000 11.693189 13.258920 5.005655 5.683096 6.916124 3.960612 3.454127 3.447373 5.395295 2.167393 2.183831 4.658203 1.094933 11.009693 11.937351 9.230678 4.654817 6.197102 5.894700 9.643228 11.603235 10.305909 7.884698 11.035648 14.307412 12.231310 15.622439 6.035821 2.508067 2.518617 4.800791 0.000000 10.091259 10.778850 6.160840 4.811426 5.648490 3.460405 3.939052 4.703161 2.161724 5.370510 5.914581 3.430986 6.199160 9.062783 9.485707 6.989892 5.145673 1.095587 2.188990 7.861396 8.778680 7.527404 5.828969 10.037798 11.459572 11.427159 12.860458 2.477122 5.975702 6.837029 4.343674 7.274397 0.000000 12.342346 13.060782 7.484221 6.376479 7.501032 3.965160 3.458268 5.412308 3.442788 4.658232 6.200947 2.166759 5.894122 11.292036 11.725430 9.082905 6.417405 2.191409 1.095248 10.016146 10.941615 9.614302 7.776398 12.217659 13.716606 13.621610 15.160324 4.337971 4.801580 7.276851 2.505556 6.817159 2.515419 0.000000 2.784585 4.584611 4.226010 3.858051 2.525355 6.773764 8.197767 5.991703 6.490921 8.823138 6.853655 9.140757 8.245197 2.186779 3.464615 2.161207 4.504363 7.646146 8.909175 1.093082 3.921214 3.426383 2.698672 2.579623 5.897529 4.094839 6.984275 5.540807 9.913207 6.589690 10.192050 8.974433 7.720724 9.814479 0.000000 4.575546 2.767576 8.567072 6.961777 5.832102 9.658955 10.927424 9.390057 8.980025 11.817971 10.440459 11.445780 11.610085 3.459407 2.178843 3.438908 8.240289 9.624809 10.857795 3.922178 1.093443 2.168458 4.657100 5.888129 2.570161 6.978106 4.086691 8.131775 12.789835 10.454169 12.448979 12.443982 9.333198 11.458874 5.014461 0.000000 5.324932 4.655746 6.838521 4.876340 4.024420 7.357432 8.553713 7.211830 6.712124 9.464979 8.297453 9.037627 9.363878 3.932729 3.441543 2.180632 6.252284 7.340322 8.498548 3.448633 2.173704 1.096563 2.708628 6.211383 4.952839 7.613597 6.476533 5.980795 10.400476 8.455576 10.015680 10.235790 7.152866 9.123176 4.330577 2.488909 0.000000 5.936393 6.284519 4.745836 2.556639 2.130528 4.977577 6.197666 4.805897 4.490152 7.072887 5.915970 6.812072 6.964821 4.655671 4.899704 2.196501 3.962136 5.320646 6.439963 3.487762 4.082191 2.672791 1.110335 6.281766 6.970247 7.805061 8.443943 3.840201 8.035866 6.163898 7.807716 7.865239 5.386620 7.213088 3.795911 4.755601 2.418722 0.000000 7.283931 8.223020 3.246883 1.032402 2.107749 2.754067 4.002862 2.547263 2.666475 4.813302 3.713484 4.833321 4.708969 6.224532 6.833029 3.987050 2.103018 3.801934 4.757284 4.851004 6.247574 4.873693 2.525073 7.184483 9.087923 8.669192 10.508548 2.327396 5.816519 4.151637 5.830372 5.661307 4.282320 5.712701 4.628277 7.014846 4.721553 2.303194 0.000000 2.123140 4.625410 5.614142 5.871587 4.656866 8.509978 9.943938 7.710752 8.164629 10.553737 8.506319 10.876703 9.917751 2.736783 4.083631 4.174414 6.219724 9.276051 10.590817 2.816010 5.100774 5.137620 4.924007 1.109007 6.081037 2.190442 6.744134 7.149785 11.649188 8.144429 11.938423 10.596561 9.248761 11.466504 2.325867 6.110942 6.166671 5.998862 6.727938 0.000000 2.122389 4.618095 5.560032 5.885246 4.666474 8.715943 10.100719 7.720280 8.608275 10.531236 8.314500 11.168838 9.736854 2.734679 4.077540 4.173732 6.216510 9.831984 11.057003 2.817678 5.093897 5.132868 4.926421 1.109048 6.070036 2.190780 6.733154 7.690334 11.617323 7.790172 12.189758 10.296762 9.956261 12.003334 2.332955 6.102453 6.161213 5.997438 6.741973 1.799724 0.000000 4.619334 2.121622 10.067839 8.787752 7.539717 11.663595 12.967318 11.218991 11.085132 13.755928 12.156085 13.594702 13.397167 4.084661 2.741780 5.151906 9.951172 11.828844 13.076597 5.099422 2.834587 4.179573 6.524046 6.072639 1.109617 6.740420 2.190350 10.199324 14.754330 12.008747 14.603763 14.149779 11.572125 13.722787 6.115666 2.328424 4.697165 6.810604 8.982091 6.621008 6.359322 0.000000 4.626058 2.122324 10.110280 8.786985 7.541791 11.519290 12.854294 11.222804 10.751417 13.783155 12.299633 13.363024 13.540496 4.089704 2.743996 5.155073 9.963861 11.376537 12.690630 5.104481 2.834411 4.180729 6.526771 6.083176 1.109682 6.751278 2.189856 9.805309 14.789276 12.254068 14.401979 14.381422 10.973467 13.260475 6.122120 2.324449 4.697318 6.814026 8.978198 6.382677 6.620522 1.803070 0.000000 2.659136 4.674057 8.011058 8.384514 7.119989 11.204783 12.603228 10.230897 11.017311 13.045148 10.807477 13.643531 12.230036 3.986463 4.890460 6.177756 8.725475 12.187801 13.463589 4.797151 6.234654 6.778367 7.208444 2.175211 5.996672 1.103289 6.061825 10.048429 14.131766 10.237315 14.677944 12.754422 12.211622 14.374754 4.644073 7.027645 7.866223 8.233747 9.216713 3.106229 2.537464 6.471672 6.725166 0.000000 2.664061 4.687813 8.044831 8.373212 7.112572 11.043630 12.475846 10.220681 10.674295 13.059893 10.951250 13.404374 12.370007 3.991294 4.900415 6.179675 8.724845 11.744899 13.083755 4.797473 6.244531 6.784796 7.207000 2.175574 6.014665 1.103273 6.081709 9.641664 14.154437 10.503889 14.468515 12.992242 11.644230 13.930554 4.640147 7.039905 7.873217 8.235289 9.205181 2.534499 3.106764 6.733886 6.499325 1.788686 0.000000 3.383485 5.848433 7.188260 7.957735 6.823825 10.520164 11.899815 9.528983 10.370090 12.310415 10.067405 12.958147 11.478327 4.586468 5.779782 6.426135 8.058116 11.560227 12.814393 5.004673 7.030944 7.304581 7.201409 2.167568 7.268429 1.105175 7.483590 9.413929 13.390642 9.487658 13.980515 11.988099 11.618761 13.739904 4.502754 7.952345 8.377003 8.295462 8.887893 2.536687 2.533828 7.813785 7.827471 1.793537 1.793582 0.000000 5.840989 3.382701 12.114661 10.991915 9.690318 13.848427 15.195385 13.426441 13.167296 16.041111 14.406442 15.780719 15.687916 5.781243 4.590512 7.320856 12.101543 13.857006 15.166031 7.028771 5.023064 6.431334 8.749418 7.263605 2.169965 7.483204 1.105323 12.214459 17.060011 14.240925 16.816742 16.460013 13.488083 15.763877 7.961472 4.502047 6.979591 9.103994 11.249877 7.821111 7.808571 2.537757 2.536695 7.141350 7.162715 8.583351 0.000000 4.664643 2.658096 11.214231 10.367447 9.017055 13.342251 14.717328 12.750267 12.804812 15.446892 13.621057 15.446519 14.952620 4.887845 3.985058 6.787469 11.353154 13.648408 14.959846 6.225561 4.807984 6.171909 8.239285 5.990919 2.174733 6.062606 1.103070 11.838638 16.492097 13.334808 16.489868 15.652845 13.395859 15.659211 7.033943 4.632385 6.918806 8.764318 10.755305 6.718513 6.464669 2.534238 3.105504 5.567686 5.866457 7.142395 1.793666 0.000000 4.669911 2.657712 11.250642 10.365549 9.017513 13.216110 14.617454 12.752291 12.518295 15.469670 13.746911 15.243571 15.078780 4.890762 3.985533 6.788721 11.362859 13.260543 14.625424 6.228400 4.807065 6.171764 8.240272 6.000126 2.174590 6.073266 1.103077 11.502613 16.521848 13.552942 16.311782 15.859467 12.885593 15.258081 7.038161 4.629890 6.918115 8.765907 10.750899 6.484379 6.718273 3.105721 2.533845 5.856788 5.596740 7.155919 1.793682 1.787764 0.000000 C22H22N2O3 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 0 0 0 0 0 340.2469999999998 AuxInfo=1/0/N:27,26,25,24,19,18,13,12,10,9,11,22,21,20,23,16,7,6,8,15,14,17,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,25.1/rA:49OOO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s6;s6;s7;s8;s7;s10s11;s1;s2s14;;s3s4s8;s9;s12s18;s14s16;s15;s16s21;s5s16;s1;s2;s24;s25;s9;s10;s11;s12;s13;s18;s19;s20;s21;s22;s23;s4;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4106825 0.0600196 0.0547848 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= 21321 NPrTT= 109444 LenC2= 15443 LenP2D= 46673. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 4.37D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 49 MxSgA2= 49. 1 Closed 1 0 1 -1184.69626960241 -1184.53947663982 0.156792962590 -1184.93797008190 -0.398493442079 -1185.08510258635 -0.147132504457 -1185.13382743429 -0.048724847936 -1185.14186878570 -0.008041351409 -1185.14344117379 -0.001572388093 -1185.14366186403 -0.000220690239 -1185.14368435366 -0.000022489634 -1185.14378774400 -0.000103390335 -1185.14379489240 -0.000007148402 -1185.14378562265 0.000009269753 -1185.14380365088 -0.000018028236 -1185.14380393109 -0.000000280201 -1185.14380394121 -0.000000010124 -1185.14380394180 -0.000000000595 -1185.14380394182 -0.000000000018 -1185.14380394185 -0.000000000031 -1185.14380394 18 1.179331795791e+03 -7.084238708193e+03 2.558275563089e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 318724 IEndB= 318724 NGot= 939524096 MDV= 939320923 LenX= 939320923 LenY= 939221886 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523288 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= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 2.09D-14 1.00D-09 XBig12= 1.54D+03 2.47D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.09D-14 1.00D-09 XBig12= 5.40D+02 4.55D+00. 147 vectors produced by pass 2 Test12= 2.09D-14 1.00D-09 XBig12= 1.65D+00 9.90D-02. 147 vectors produced by pass 3 Test12= 2.09D-14 1.00D-09 XBig12= 7.70D-04 2.21D-03. 105 vectors produced by pass 4 Test12= 2.09D-14 1.00D-09 XBig12= 1.54D-07 3.39D-05. 17 vectors produced by pass 5 Test12= 2.09D-14 1.00D-09 XBig12= 1.87D-11 2.30D-07. 3 vectors produced by pass 6 Test12= 2.09D-14 1.00D-09 XBig12= 5.29D-15 8.18D-09. InvSVY: IOpt=1 It= 1 EMax= 1.76D-14 Solved reduced A of dimension 713 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 325.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 520.122 -20.177 289.436 14.671 -22.124 166.688 874.057 -64.689 630.110 45.985 -60.969 303.166 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6426.100S 2018-03-15T08:12:50.000+01:00 -18.79199 -18.78354 -18.73471 -14.06205 -14.03748 -10.00407 -9.96695 -9.96278 -9.95831 -9.94767 -9.94280 -9.93353 -9.92819 -9.92701 -9.91780 -9.91771 -9.91702 -9.91666 -9.91641 -9.91602 -9.91597 -9.91560 -9.90893 -9.90842 -9.89966 -9.89341 -9.88553 -0.97517 -0.96116 -0.95577 -0.91543 -0.80765 -0.79031 -0.76808 -0.75548 -0.71867 -0.71004 -0.69650 -0.68199 -0.67663 -0.66573 -0.65940 -0.60806 -0.58917 -0.57410 -0.56685 -0.56440 -0.55333 -0.54301 -0.52931 -0.52182 -0.49262 -0.48287 -0.47618 -0.46697 -0.45813 -0.45073 -0.43203 -0.42853 -0.42120 -0.41957 -0.40956 -0.40655 -0.39329 -0.39200 -0.38433 -0.38010 -0.36605 -0.36366 -0.36165 -0.35932 -0.35363 -0.35138 -0.34582 -0.34226 -0.33885 -0.33471 -0.33065 -0.32468 -0.31933 -0.31152 -0.30615 -0.30474 -0.29848 -0.28337 -0.28067 -0.27112 -0.27046 -0.26526 -0.23470 -0.23212 -0.22873 -0.21165 -0.19980 -0.19666 -0.17392 -0.09145 -0.07229 -0.05238 -0.03798 -0.02741 0.00188 0.01585 0.03893 0.03966 0.05668 0.07728 0.08397 0.08935 0.09314 0.09561 0.09979 0.10517 0.10577 0.11310 0.11508 0.11814 0.12609 0.12685 0.13542 0.14046 0.14300 0.14611 0.14921 0.15786 0.16159 0.16775 0.17100 0.17719 0.18078 0.18289 0.18659 0.18805 0.19252 0.19304 0.19916 0.20581 0.21032 0.21388 0.21790 0.22183 0.23447 0.24511 0.24803 0.24986 0.25485 0.25731 0.26024 0.26704 0.26916 0.27225 0.27673 0.28081 0.28351 0.28523 0.28751 0.29155 0.29501 0.30417 0.30788 0.31017 0.32040 0.32208 0.32675 0.33301 0.33472 0.33784 0.34188 0.34879 0.35642 0.35731 0.36026 0.36317 0.36573 0.37168 0.37477 0.38034 0.38512 0.38545 0.39224 0.39486 0.40062 0.40403 0.40718 0.41283 0.41628 0.41998 0.42390 0.42620 0.42937 0.43270 0.43555 0.44493 0.45076 0.45422 0.45989 0.46588 0.47310 0.48029 0.48309 0.49752 0.50775 0.52887 0.52940 0.53776 0.55565 0.56376 0.57459 0.57889 0.58578 0.59927 0.60964 0.61127 0.61442 0.62312 0.63104 0.63812 0.64935 0.66770 0.67759 0.68408 0.69074 0.70852 0.72323 0.73978 0.75774 0.76837 0.77154 0.77547 0.78474 0.81359 0.83573 0.83818 0.85250 0.85764 0.87116 0.88197 0.88773 0.89028 0.92705 0.92972 0.93800 0.94302 0.94735 0.95568 0.95718 0.97276 0.97783 0.98784 0.99597 1.01243 1.02725 1.03528 1.04442 1.06861 1.07399 1.07772 1.07963 1.08039 1.08590 1.09251 1.09305 1.11329 1.11939 1.12195 1.15742 1.16101 1.17138 1.19315 1.20020 1.22446 1.23315 1.25538 1.26418 1.27892 1.29519 1.30016 1.32812 1.38139 1.38792 1.43537 1.46585 1.48700 1.53943 1.70403 1.78819 1.81623 22.26043 22.28076 22.46680 22.49842 22.51022 22.52871 22.53440 22.56097 22.57227 22.57807 22.60671 22.62614 22.63293 22.63957 22.66120 22.68191 22.68881 22.71612 22.73029 22.75712 22.78280 22.79168 31.42893 31.53677 41.56134 41.56322 41.57670 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 45 46 47 48 49 O O O N N C C 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 H H H H H H H -0.243884 -0.230028 -0.215742 -0.407402 0.048340 0.187539 0.397374 0.150860 -0.396096 -0.433959 -0.386335 -0.426076 -0.238958 0.224177 0.204346 0.502230 0.106774 -0.252103 -0.244908 -0.513249 -0.340427 -0.437582 -0.405311 -0.241813 -0.245718 -0.685582 -0.682511 0.273880 0.241613 0.269746 0.239770 0.234263 0.231573 0.232086 0.304440 0.247682 0.222176 0.208184 0.306990 0.214917 0.216037 0.209119 0.208586 0.231191 0.230831 0.208373 0.204675 0.235038 0.234873 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 O O O N N C C C C C C C C C C C C C C C C C C C C C C -0.243884 -0.230028 -0.215742 -0.100412 0.048340 0.187539 0.397374 0.150860 -0.122216 -0.192346 -0.116589 -0.186306 -0.004695 0.224177 0.204346 0.502230 0.106774 -0.020529 -0.012822 -0.208810 -0.092745 -0.215406 -0.197127 0.189142 0.171987 -0.015186 -0.007925 0.00000 -1.14313703e-01 -1.98689672e+00 -4.97976143e-01 5.20122217e+02 -2.01773868e+01 2.89436324e+02 1.46709572e+01 -2.21244254e+01 1.66688010e+02 -6.6976 -2.6406 -0.0009 -0.0004 0.0009 2.1629 11.9922 19.0215 26.2863 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.8965 19.0034 26.2509 41.8987 57.2342 62.3334 72.1914 94.6192 98.2214 110.5396 122.0757 138.8390 146.5002 170.6693 178.9882 208.5575 225.7278 229.2666 233.2466 242.8978 245.8834 304.1050 307.1241 312.9215 325.2179 335.5271 379.7073 401.0422 414.2527 437.9472 467.7748 470.9343 475.7934 507.9059 518.5227 524.7415 567.7000 584.1912 622.4601 624.4144 638.3115 650.0883 655.9105 713.7572 734.5774 744.9635 754.8584 757.6982 787.6058 789.3218 793.6696 794.1603 821.8821 827.1180 831.4192 866.9014 887.7622 889.4520 899.5106 901.4656 910.4431 935.3455 944.0417 971.9562 984.8743 992.6490 998.4072 1010.3398 1025.2944 1031.4125 1032.6888 1042.6584 1079.9330 1113.9396 1116.4880 1131.4585 1133.5097 1134.3747 1137.9474 1154.8373 1177.1065 1180.3677 1193.7720 1222.2109 1235.4317 1240.9327 1259.6890 1262.1847 1262.5960 1275.8857 1283.2348 1337.2590 1365.8516 1367.1453 1368.2341 1394.7969 1399.2220 1400.4508 1406.3154 1411.0191 1432.5451 1438.8496 1451.2562 1460.1123 1460.5791 1473.9256 1475.5991 1485.3824 1486.9943 1497.8904 1509.3117 1514.0835 1561.5569 1582.7350 1589.5142 1593.2953 1605.8321 1615.9782 1629.0530 2953.7518 2960.9365 2961.2630 2996.8393 2998.3227 3013.0714 3020.7596 3094.6358 3095.5284 3105.8376 3108.8111 3123.1690 3126.7677 3127.0747 3134.4232 3147.4143 3151.5069 3165.2617 3166.2005 3168.2300 3173.5642 3371.2037 4.9409 4.7138 5.1490 5.1634 5.3183 3.4460 4.2086 3.3153 3.1281 2.0060 2.0586 4.9814 5.0719 5.6738 4.4002 5.0013 4.2500 3.0289 3.5407 1.2764 1.2920 5.2445 4.4108 5.2217 6.1487 4.3200 4.1070 4.4158 4.5360 4.2985 3.1964 3.6590 4.7360 5.6372 4.7266 6.9473 4.2760 5.5026 2.6236 4.3241 2.2535 2.3165 5.0314 3.8750 4.6765 3.1470 3.3718 1.6665 4.7845 2.1014 2.1206 2.3235 1.1074 1.6808 1.1136 3.9099 3.3433 1.8753 1.4320 3.4807 1.3718 1.4194 1.5888 1.3976 3.9035 1.4216 1.3348 3.7857 3.2402 2.6933 2.5914 3.1789 2.4830 2.2686 2.2039 2.2163 1.4344 1.4476 2.1504 1.4086 1.2072 1.6490 1.4967 1.9690 1.8854 1.9956 3.1168 1.1426 1.1397 1.3348 1.9054 1.7803 1.2996 1.4510 2.4826 1.5464 1.3296 2.5266 2.3603 6.2503 5.1590 2.4468 2.3973 1.0397 1.0402 1.1760 1.0624 1.1624 1.0818 1.6172 2.4320 3.7559 7.1073 7.2238 6.1809 5.5108 6.3184 6.8813 6.6235 1.0553 1.0777 1.0641 1.0361 1.0363 1.1075 1.1076 1.0990 1.0988 1.1014 1.1014 1.0866 1.0873 1.0892 1.0886 1.0917 1.0943 1.0998 1.0989 1.0931 1.0914 1.0758 0.0004 0.0010 0.0021 0.0053 0.0103 0.0079 0.0129 0.0175 0.0178 0.0144 0.0181 0.0566 0.0641 0.0974 0.0831 0.1282 0.1276 0.0938 0.1135 0.0444 0.0460 0.2858 0.2451 0.3013 0.3832 0.2865 0.3489 0.4184 0.4586 0.4858 0.4121 0.4781 0.6317 0.8568 0.7487 1.1271 0.8119 1.1065 0.5989 0.9933 0.5410 0.5768 1.2753 1.1631 1.4868 1.0290 1.1320 0.5637 1.7486 0.7714 0.7870 0.8634 0.4407 0.6775 0.4535 1.7313 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