Gaussian 09 GINC-KIMIK2030 CBGUSER 000200983 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 214.1552999999999 1 1 AuxInfo=1/0/N:11,12,6,7,17,15,16,13,14,5,8,10,4,9,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,14.3,15.4,16.1/rA:37OO1N4CCCCCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s1s5;s1s2s4;s4;s6;s7;s10;s10;s13;s14;s15s16;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3303.inp" -scrdir="/scratch/" chk=000200983.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 000200983 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 8 9 9 4 5 6 7 9 10 18 8 19 20 11 21 22 12 23 24 25 26 13 14 27 28 29 30 31 32 15 33 16 34 17 35 17 36 37 1.44 1.3784 1.1949 1.5409 1.5257 1.5427 1.5422 1.5403 1.5116 1.1365 1.5252 1.1181 1.1212 1.5161 1.1179 1.1167 1.5153 1.1197 1.1165 1.1156 1.1099 1.4051 1.4033 1.1076 1.0991 1.1008 1.1078 1.0991 1.0983 1.3967 1.0899 1.3974 1.0922 1.3996 1.0932 1.3987 1.0933 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 4 4 4 5 5 6 3 3 3 9 9 10 3 3 3 8 8 19 3 3 3 11 11 21 3 3 3 12 12 23 1 1 1 5 5 25 1 1 2 4 4 13 6 6 6 27 27 28 7 7 7 30 30 31 10 10 15 10 10 16 13 13 17 14 14 17 15 15 16 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 9 5 6 7 6 7 7 9 10 18 10 18 18 8 19 20 19 20 20 11 21 22 21 22 22 12 23 24 23 24 24 5 25 26 25 26 26 2 4 4 13 14 14 27 28 29 28 29 29 30 31 32 31 32 32 15 33 33 16 34 34 17 35 35 17 36 36 16 37 37 122.5435 108.4263 109.0619 109.7871 109.6981 108.9673 110.8609 112.3404 113.2639 107.1978 108.8965 106.1289 108.6976 112.152 110.1427 108.7746 109.8329 110.4108 105.2994 113.2657 108.7168 108.3682 109.6543 110.16 106.4339 113.4225 108.4234 108.1848 110.0033 110.3857 106.1359 114.6201 102.5295 105.4257 111.582 113.4338 108.4636 116.9188 119.0464 123.9364 118.8004 121.29 119.8473 109.9808 113.7679 113.7 105.4824 105.2958 107.9637 109.7317 113.8877 113.9547 105.296 105.2942 107.9847 119.9079 120.8751 119.2033 119.9089 120.9405 119.1167 120.1923 119.9219 119.8809 120.2195 119.8477 119.9256 119.912 120.0174 120.0653 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 8 8 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 3 3 10 10 18 18 3 3 9 9 18 18 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 4 4 14 14 4 4 13 13 10 10 33 33 10 10 34 34 13 13 35 35 14 14 36 36 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 8 8 8 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 5 25 26 2 4 9 10 18 9 10 18 9 10 18 8 19 20 8 19 20 8 19 20 11 21 22 11 21 22 11 21 22 12 23 24 12 23 24 12 23 24 1 2 1 2 1 2 13 14 13 14 13 14 1 25 26 1 25 26 1 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 15 33 15 33 16 34 16 34 17 35 17 35 17 36 17 36 16 37 16 37 15 37 15 37 -26.586 -147.6723 98.8824 -162.7431 20.7195 50.8537 -73.0505 167.0593 -68.5534 167.5424 47.6522 169.7976 45.8934 -73.9968 -58.0517 179.298 64.3666 60.955 -61.6952 -176.6267 -177.5115 59.8382 -55.0932 -63.872 58.2845 173.5769 177.5133 -60.3302 54.9622 57.1234 179.2798 -65.4277 177.0056 -60.4988 54.1939 -64.3839 58.1118 172.8045 56.4395 178.9351 -66.3722 -33.1777 150.544 93.1225 -83.1559 -150.0243 33.6973 -98.1796 84.6949 136.054 -41.0716 20.8506 -156.2749 45.7662 161.7362 -75.3997 168.5918 -75.4382 47.4259 -75.7182 40.2517 163.1159 174.699 -67.2354 56.9138 53.0667 171.1323 -64.7185 -63.7502 54.3154 178.4646 178.7352 -63.5306 60.9606 57.1188 174.853 -60.6557 -59.6762 58.058 -177.4507 -178.3722 0.2691 -1.2042 177.4371 178.2967 0.4332 1.2009 -176.6627 0.418 179.6121 -178.246 0.9481 -0.412 -179.4384 177.4905 -1.5359 0.373 179.5347 -178.8214 0.3403 -0.3765 -179.5378 178.6492 -0.5121 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 222 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 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 51138 LenC2= 9575 LenP2D= 31879. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 8.61D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00228 0.00282 0.00495 0.00565 0.00649 0.00713 0.00869 0.01230 0.01533 0.02054 0.02085 0.02103 0.02104 0.02109 0.02117 0.02120 0.02248 0.02645 0.03165 0.03391 0.03761 0.04127 0.04505 0.04747 0.04808 0.05086 0.05119 0.05186 0.05312 0.05534 0.05732 0.05877 0.05976 0.06008 0.06687 0.07700 0.08355 0.08811 0.08977 0.09390 0.11439 0.12085 0.12488 0.12548 0.13205 0.15027 0.15529 0.15759 0.15969 0.15994 0.15997 0.15998 0.16007 0.16014 0.16050 0.16087 0.16392 0.16724 0.18999 0.21954 0.22015 0.22144 0.22393 0.23626 0.24230 0.24859 0.25254 0.27108 0.27173 0.28648 0.29367 0.29723 0.30411 0.30512 0.30961 0.31353 0.31639 0.31723 0.31861 0.31938 0.31996 0.32177 0.32590 0.32666 0.32842 0.32861 0.33254 0.33746 0.33831 0.33953 0.34388 0.34432 0.34444 0.34586 0.34791 0.35357 0.37743 0.41609 0.41753 0.45330 0.45806 0.45856 0.46963 0.48202 1.00572 RFO step: Lambda=-4.13173391D-07. 1 2 0.00130820 0.00000093 0.00000063 0.00000025 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 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 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 2.81010 2.65341 2.33696 3.00614 2.89598 2.94111 2.92678 2.92054 2.88057 2.08097 2.89289 2.08187 2.08187 2.89776 2.08385 2.08433 2.89721 2.08175 2.08251 2.08134 2.08593 2.68448 2.68696 2.08725 2.08247 2.08410 2.08695 2.08362 2.08425 2.66554 2.07315 2.66648 2.07169 2.67296 2.06812 2.67239 2.06820 2.06846 2.12158 1.87235 1.90259 1.91189 1.92175 1.91357 1.94038 1.93384 1.99810 1.82411 1.93614 1.86069 1.90235 1.95391 1.89413 1.85696 1.90703 1.95108 1.89890 2.01878 1.85897 1.84745 1.91395 1.93434 1.88427 2.00775 1.84832 1.84763 1.93716 1.93806 1.87743 1.99540 1.83842 1.86146 1.91160 1.96444 1.88540 2.09583 2.06820 2.11375 2.07052 2.13077 2.07999 1.87249 1.97847 1.97815 1.86656 1.85621 1.90423 1.87344 1.98081 1.97744 1.86469 1.85824 1.90151 2.10300 2.09634 2.08358 2.09755 2.10655 2.07776 2.09413 2.09247 2.09646 2.09875 2.08970 2.09449 2.09240 2.09509 2.09542 -0.48760 -2.58699 1.69533 -2.81778 0.43404 0.96832 -1.23716 2.96618 -1.11225 2.96546 0.88562 3.04423 0.83876 -1.24109 -1.05894 3.11801 1.07724 1.00927 -1.09696 -3.13774 -3.13378 1.04318 -0.99759 -1.21805 0.91348 2.91608 3.01559 -1.13607 0.86653 0.89130 3.02283 -1.25775 3.08967 -1.04734 0.94286 -1.14325 1.00292 2.99313 0.98580 3.13196 -1.16101 -0.67470 2.57830 1.56477 -1.46541 -2.64948 0.60352 -1.70141 1.50701 2.37749 -0.69728 0.33391 -2.74085 0.81711 2.87522 -1.31033 2.91583 -1.30925 0.78839 -1.26447 0.79364 2.89128 3.13042 -1.09617 1.08677 1.02846 3.08504 -1.01520 -1.05018 1.00640 -3.09384 -3.12635 -1.07009 1.11049 1.05889 3.11514 -0.98747 -1.02861 1.02765 -3.07496 -3.10945 0.00751 -0.03270 3.08426 3.10786 0.02208 0.03345 -3.05234 0.00923 3.13330 -3.10792 0.01616 -0.01084 -3.12846 3.07586 -0.04175 0.01379 3.13055 -3.11024 0.00652 -0.01298 -3.12973 3.10457 -0.01219 -0.00008 0.00009 0.00020 -0.00005 0.00010 0.00003 0.00007 0.00006 0.00008 0.00005 0.00002 -0.00002 -0.00001 0.00004 0.00001 0.00003 0.00003 0.00001 0.00003 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00003 0.00002 0.00000 -0.00003 -0.00003 -0.00001 0.00000 -0.00002 0.00000 -0.00004 0.00000 -0.00003 0.00000 0.00000 -0.00006 0.00000 -0.00004 0.00005 0.00004 0.00000 -0.00004 -0.00002 0.00007 0.00000 -0.00003 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00004 -0.00011 0.00003 0.00002 0.00002 0.00005 0.00000 -0.00006 0.00002 0.00001 0.00001 0.00001 0.00001 0.00006 -0.00001 -0.00001 -0.00003 -0.00004 0.00002 -0.00006 0.00004 0.00002 -0.00002 0.00004 -0.00002 -0.00005 0.00000 -0.00003 0.00004 0.00004 0.00001 -0.00002 -0.00004 0.00000 0.00005 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00003 -0.00002 -0.00004 0.00002 0.00003 0.00001 0.00002 0.00005 0.00000 -0.00001 0.00002 -0.00003 -0.00004 -0.00001 -0.00006 0.00003 -0.00001 0.00002 0.00002 -0.00001 0.00002 0.00003 0.00000 0.00003 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00002 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0.00017 0.00022 0.00031 -0.00007 -0.00009 -0.00002 -0.00003 -0.00015 -0.00021 -0.00024 -0.00030 0.00015 0.00014 0.00016 0.00016 -0.00004 -0.00003 0.00002 0.00003 -0.00010 0.00019 0.00023 -0.00001 0.00025 0.00011 0.00016 0.00026 0.00020 0.00001 0.00007 -0.00007 -0.00007 0.00009 -0.00003 0.00003 0.00007 -0.00001 0.00001 0.00000 -0.00004 0.00003 0.00002 -0.00002 -0.00004 0.00005 0.00001 -0.00002 -0.00004 0.00002 0.00003 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00036 0.00013 -0.00035 0.00024 0.00020 0.00018 -0.00039 -0.00014 0.00039 -0.00001 -0.00015 -0.00009 -0.00003 -0.00022 -0.00002 -0.00014 -0.00008 -0.00015 0.00064 -0.00030 -0.00009 -0.00003 -0.00006 0.00017 0.00035 -0.00022 0.00004 -0.00024 0.00016 -0.00005 0.00032 0.00011 0.00010 0.00009 -0.00014 -0.00014 -0.00001 -0.00011 0.00007 0.00000 -0.00008 0.00012 -0.00004 -0.00029 -0.00004 -0.00014 0.00030 0.00020 0.00001 -0.00017 -0.00021 -0.00005 0.00040 0.00011 -0.00003 0.00005 -0.00005 -0.00001 -0.00003 0.00004 -0.00001 -0.00003 0.00000 0.00004 0.00005 -0.00006 0.00001 -0.00001 0.00001 0.00000 -0.00116 -0.00112 -0.00120 0.00057 0.00103 -0.00011 -0.00010 -0.00028 -0.00022 -0.00022 -0.00040 0.00032 0.00032 0.00015 0.00001 0.00026 -0.00041 -0.00023 0.00002 -0.00064 -0.00046 -0.00021 -0.00087 0.00227 0.00193 0.00228 0.00221 0.00187 0.00221 0.00210 0.00176 0.00211 -0.00037 -0.00027 0.00001 0.00003 0.00013 0.00041 0.00015 0.00025 0.00053 -0.00039 0.00007 -0.00010 0.00036 -0.00027 0.00020 -0.00085 -0.00073 -0.00085 -0.00072 -0.00064 -0.00051 0.00059 0.00069 0.00049 0.00037 0.00047 0.00027 0.00101 0.00112 0.00091 -0.00093 -0.00078 -0.00091 -0.00056 -0.00040 -0.00054 -0.00106 -0.00091 -0.00104 -0.00015 0.00011 -0.00014 -0.00017 0.00009 -0.00016 -0.00065 -0.00039 -0.00065 0.00008 -0.00006 -0.00003 -0.00018 0.00000 -0.00005 0.00012 0.00008 -0.00009 -0.00017 0.00005 -0.00003 -0.00010 -0.00024 -0.00005 -0.00019 0.00012 0.00016 0.00020 0.00024 -0.00003 -0.00007 0.00011 0.00007 2.80999 2.65360 2.33719 3.00613 2.89623 2.94123 2.92694 2.92079 2.88077 2.08097 2.89296 2.08180 2.08180 2.89784 2.08382 2.08436 2.89728 2.08173 2.08251 2.08134 2.08589 2.68451 2.68698 2.08723 2.08243 2.08415 2.08696 2.08360 2.08421 2.66555 2.07318 2.66647 2.07170 2.67294 2.06812 2.67239 2.06820 2.06847 2.12122 1.87248 1.90224 1.91213 1.92195 1.91375 1.93999 1.93370 1.99849 1.82411 1.93599 1.86060 1.90232 1.95369 1.89411 1.85683 1.90695 1.95092 1.89954 2.01848 1.85888 1.84742 1.91389 1.93451 1.88463 2.00753 1.84835 1.84739 1.93732 1.93801 1.87775 1.99551 1.83852 1.86155 1.91145 1.96430 1.88539 2.09573 2.06827 2.11374 2.07044 2.13089 2.07995 1.87220 1.97843 1.97801 1.86686 1.85642 1.90425 1.87327 1.98061 1.97739 1.86509 1.85835 1.90148 2.10305 2.09630 2.08357 2.09752 2.10659 2.07775 2.09409 2.09246 2.09650 2.09880 2.08964 2.09450 2.09239 2.09510 2.09542 -0.48876 -2.58811 1.69413 -2.81721 0.43506 0.96821 -1.23726 2.96590 -1.11247 2.96524 0.88522 3.04455 0.83908 -1.24094 -1.05894 3.11827 1.07683 1.00904 -1.09694 -3.13837 -3.13423 1.04297 -0.99846 -1.21578 0.91541 2.91835 3.01780 -1.13420 0.86874 0.89340 3.02459 -1.25565 3.08930 -1.04761 0.94287 -1.14322 1.00305 2.99353 0.98595 3.13221 -1.16049 -0.67510 2.57837 1.56467 -1.46505 -2.64975 0.60372 -1.70227 1.50628 2.37663 -0.69801 0.33327 -2.74137 0.81769 2.87591 -1.30984 2.91619 -1.30878 0.78866 -1.26345 0.79476 2.89219 3.12949 -1.09696 1.08586 1.02790 3.08464 -1.01573 -1.05124 1.00550 -3.09488 -3.12649 -1.06997 1.11034 1.05872 3.11524 -0.98763 -1.02926 1.02726 -3.07561 -3.10937 0.00745 -0.03273 3.08409 3.10786 0.02203 0.03357 -3.05226 0.00914 3.13313 -3.10786 0.01613 -0.01094 -3.12869 3.07581 -0.04194 0.01391 3.13071 -3.11004 0.00676 -0.01301 -3.12980 3.10468 -0.01212 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000196 0.000030 0.005185 0.001308 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.272791e-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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 8 9 9 4 5 6 7 9 10 18 8 19 20 11 21 22 12 23 24 25 26 13 14 27 28 29 30 31 32 15 33 16 34 17 35 17 36 37 1.487 1.4041 1.2367 1.5908 1.5325 1.5564 1.5488 1.5455 1.5243 1.1012 1.5309 1.1017 1.1017 1.5334 1.1027 1.103 1.5331 1.1016 1.102 1.1014 1.1038 1.4206 1.4219 1.1045 1.102 1.1029 1.1044 1.1026 1.1029 1.4105 1.0971 1.411 1.0963 1.4145 1.0944 1.4142 1.0944 1.0946 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 4 4 4 5 5 6 3 3 3 9 9 10 3 3 3 8 8 19 3 3 3 11 11 21 3 3 3 12 12 23 1 1 1 5 5 25 1 1 2 4 4 13 6 6 6 27 27 28 7 7 7 30 30 31 10 10 15 10 10 16 13 13 17 14 14 17 15 15 16 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 9 5 6 7 6 7 7 9 10 18 10 18 18 8 19 20 19 20 20 11 21 22 21 22 22 12 23 24 23 24 24 5 25 26 25 26 26 2 4 4 13 14 14 27 28 29 28 29 29 30 31 32 31 32 32 15 33 33 16 34 34 17 35 35 17 36 36 16 37 37 121.5573 107.278 109.0104 109.5432 110.1082 109.6394 111.1754 110.8008 114.4829 104.5139 110.9325 106.6097 108.9965 111.9507 108.5256 106.396 109.2648 111.7884 108.7991 115.6676 106.5111 105.8511 109.6614 110.8297 107.961 115.0354 105.9007 105.8615 110.9909 111.0424 107.5687 114.3282 105.3338 106.6537 109.5264 112.5543 108.0256 120.0825 118.4994 121.1088 118.6322 122.0844 119.1745 107.286 113.3581 113.3394 106.9461 106.3532 109.1045 107.3402 113.4922 113.2992 106.839 106.4693 108.9486 120.493 120.1117 119.3805 120.1808 120.6963 119.0471 119.9846 119.8896 120.1182 120.2495 119.7307 120.0055 119.8859 120.0399 120.059 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 8 8 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 3 3 10 10 18 18 3 3 9 9 18 18 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 4 4 14 14 4 4 13 13 10 10 33 33 10 10 34 34 13 13 35 35 14 14 36 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 8 8 8 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 5 25 26 2 4 9 10 18 9 10 18 9 10 18 8 19 20 8 19 20 8 19 20 11 21 22 11 21 22 11 21 22 12 23 24 12 23 24 12 23 24 1 2 1 2 1 2 13 14 13 14 13 14 1 25 26 1 25 26 1 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 15 33 15 33 16 34 16 34 17 35 17 35 17 36 17 36 16 37 16 37 15 37 15 -27.9373 -148.2237 97.135 -161.4471 24.8684 55.4806 -70.8839 169.9498 -63.7269 169.9085 50.7423 174.4218 48.0572 -71.109 -60.673 178.649 61.7213 57.8267 -62.8513 -179.7791 -179.5522 59.7699 -57.1579 -69.7893 52.3383 167.0789 172.7804 -65.0921 49.6485 51.0679 173.1954 -72.064 177.0252 -60.0083 54.0221 -65.5034 57.4631 171.4935 56.4819 179.4484 -66.5212 -38.6576 147.7255 89.655 -83.962 -151.8039 34.5792 -97.4838 86.3451 136.22 -39.9512 19.1318 -157.0394 46.8167 164.7379 -75.0763 167.0645 -75.0143 45.1715 -72.4488 45.4724 165.6582 179.3601 -62.8062 62.2673 58.9263 176.76 -58.1665 -60.171 57.6627 -177.2638 -179.1264 -61.3116 63.6262 60.6698 178.4846 -56.5776 -58.9348 58.88 -176.1822 -178.1584 0.4305 -1.8736 176.7153 178.0674 1.2649 1.9163 -174.8862 0.5287 179.525 -178.0704 0.9259 -0.6213 -179.2473 176.2337 -2.3923 0.7904 179.3675 -178.2037 0.3735 -0.7437 -179.3205 177.8786 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 0 214.1552999999999 AuxInfo=1/0/N:11,12,6,7,17,15,16,13,14,5,8,10,4,9,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,14.3,15.4,16.1/rA:37OO1N4CCCCCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s1s5;s1s2s4;s4;s6;s7;s10;s10;s13;s14;s15s16;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.195259 0.000000 2.902057 3.643648 0.000000 2.516797 2.419825 1.540871 0.000000 2.495978 4.078256 1.525689 2.487604 0.000000 3.385669 3.963374 1.542688 2.511340 2.508841 0.000000 4.348043 4.911035 1.542156 2.522179 2.497090 2.540178 0.000000 1.439983 3.512338 2.531601 2.940090 1.525246 2.996901 3.874264 0.000000 1.378392 1.194924 2.559539 1.540331 2.885490 3.091059 3.901167 2.471637 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13234 0.85929 0.95201 0.86640 1.18658 1.20052 1.06120 0.35431 0.37031 0.18200 1.13250 0.85910 0.98415 0.83028 1.03876 1.23245 1.12453 0.32271 0.31734 0.25640 1.15951 0.83074 0.82941 0.80556 0.99439 0.99775 0.98885 0.16681 0.18339 0.14431 1.17436 0.81377 0.72731 0.69245 0.84622 0.85393 0.89702 0.03377 0.14179 0.17908 1.17430 0.81408 0.72900 0.65348 0.98517 0.87691 0.77381 0.23871 0.06577 0.06709 1.17435 0.81410 0.73397 0.64237 0.75609 0.96603 0.89475 0.06807 0.18122 0.08130 1.17436 0.81410 0.73540 0.64035 0.93584 0.71671 0.96153 0.12803 0.01741 0.17032 1.17434 0.81418 0.74314 0.63732 0.90407 0.85699 0.85415 0.15538 0.08716 0.15798 1.17446 0.81388 0.79533 0.23179 0.78184 0.90167 0.81768 0.13279 0.13785 0.05293 1.17429 0.81388 0.74639 0.37874 0.86066 0.88592 0.87962 -0.14111 -0.01739 -0.06578 1.17415 0.81436 0.72019 0.71685 0.94911 0.92513 0.86960 0.24754 0.17836 0.11583 1.17415 0.81435 0.71911 0.72237 0.90643 0.91904 0.91928 0.17061 0.20985 0.17782 1.17436 0.81397 0.75402 0.53940 0.91864 0.84639 0.86504 0.09547 0.18701 0.20961 1.17434 0.81394 0.75251 0.54575 0.92377 0.86212 0.85132 0.07573 0.18516 0.16667 1.17439 0.81408 0.75770 0.53603 0.90988 0.85628 0.85201 0.04977 0.17120 0.10481 1.17438 0.81406 0.75632 0.54822 0.90538 0.85211 0.86213 0.02860 0.13171 0.17945 1.17442 0.81409 0.76031 0.54588 0.93953 0.83148 0.83777 0.14797 0.09035 0.07649 0.49456 0.22172 0.50099 0.21573 0.50149 0.19453 0.50725 0.21151 0.50568 0.22467 0.50108 0.20864 0.50680 0.22711 0.50219 0.22086 0.51076 0.23094 0.50011 0.22010 0.51074 0.24108 0.51101 0.24525 0.50035 0.22212 0.51144 0.24229 0.51191 0.24450 0.51823 0.23201 0.51735 0.21960 0.51317 0.22829 0.51313 0.22963 0.51235 0.22437 -5.1617 -6.5203 -3.2493 8.9283 -62.4823 -95.9311 -89.0592 2.1584 -1.7725 -11.4757 20.0086 -13.4403 -6.5683 2.1584 -1.7725 -11.4757 38.9271 -31.3592 -15.4785 -0.5145 -13.2197 -10.0043 -7.4605 -0.9762 -23.2170 -5.3453 -2183.2715 -1418.6630 -784.4831 -82.9392 -23.4553 12.6873 -40.5420 61.9051 -55.8721 -618.7363 -508.9171 -361.4819 -49.4332 50.2874 0.5871 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.1552999999999 AuxInfo=1/0/N:11,12,6,7,17,15,16,13,14,5,8,10,4,9,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,14.3,15.4,16.1/rA:37OO1N4CCCCCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s1s5;s1s2s4;s4;s6;s7;s10;s10;s13;s14;s15s16;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.289466 0.000000 2.932352 3.681576 0.000000 2.535930 2.427509 1.590781 0.000000 2.535824 4.162033 1.532485 2.515396 0.000000 3.377677 3.935262 1.556369 2.562387 2.531950 0.000000 4.395463 4.943846 1.548786 2.564698 2.518473 2.561733 0.000000 1.487039 3.629631 2.538885 2.975337 1.530852 2.985067 3.895905 0.000000 1.404122 1.236665 2.581711 1.545481 2.926665 3.061843 3.934265 2.523557 0.000000 3.338626 3.206011 2.619928 1.524333 3.147398 3.944531 2.976404 3.790556 2.528918 0.000000 4.587033 4.446333 2.615563 3.199497 3.933944 1.533426 3.035771 4.460707 3.891812 4.521390 0.000000 5.386334 6.247628 2.599794 3.973365 3.115862 3.070136 1.533138 4.526104 5.177416 4.457614 3.521133 0.000000 4.708206 4.149814 3.510702 2.533152 4.318302 4.734842 3.317204 5.144501 3.720125 1.420565 4.919812 4.783941 0.000000 3.304508 3.662188 3.458571 2.578340 3.348321 4.858728 3.926300 3.751721 2.981197 1.421876 5.706117 5.242441 2.451324 0.000000 5.733435 5.229374 4.757326 3.838796 5.331458 6.082819 4.404988 6.168423 4.871666 2.457881 6.305032 5.750175 1.410541 2.829847 0.000000 4.650533 4.851151 4.717387 3.867009 4.580451 6.178509 4.877717 5.065603 4.333223 2.455613 6.934367 6.134761 2.824105 1.411038 2.448259 0.000000 5.712280 5.528204 5.253139 4.361622 5.438533 6.699987 5.077197 6.136087 5.122376 2.838308 7.191358 6.356042 2.446340 2.449769 1.414468 1.414166 0.000000 3.366542 2.576973 2.149713 1.101199 3.426549 2.636470 2.819002 3.887690 2.138720 2.151518 2.700701 4.213187 2.599464 3.435799 3.996202 4.582428 4.808291 0.000000 3.456753 5.169619 2.152916 3.480962 1.101678 2.771038 2.731179 2.161035 3.947550 4.123200 4.163765 2.733140 5.166337 4.331419 6.145406 5.461478 6.269524 4.265982 0.000000 2.925939 4.450065 2.124934 2.695693 1.101680 3.464048 2.676030 2.192990 3.250789 2.741052 4.725269 3.412875 3.883091 2.622313 4.668025 3.685221 4.584752 3.708070 1.791542 0.000000 2.742699 3.310996 2.147979 2.671893 2.766038 1.102727 3.483814 2.610397 2.563797 4.157033 2.169166 4.103770 5.121886 4.923634 6.470840 6.314351 6.979731 2.818059 3.171388 3.741688 0.000000 3.948566 4.904183 2.139301 3.484709 2.627789 1.102979 2.847823 3.153416 3.947790 4.740172 2.184218 2.787295 5.553656 5.517496 6.838469 6.808054 7.383478 3.685661 2.407487 3.639772 1.784012 0.000000 4.538984 5.138025 2.132410 2.731199 2.675285 3.482138 1.101614 4.101901 4.122245 2.547168 4.053846 2.184966 2.804214 3.282791 3.644563 4.021552 4.172457 3.184526 3.013453 2.360780 4.263480 3.792018 0.000000 4.903149 4.953769 2.132169 2.679264 3.439004 2.796907 1.102014 4.659347 4.147523 3.115002 2.693317 2.185918 3.073886 4.327503 4.236340 5.215001 5.177880 2.491784 3.749774 3.622504 3.726250 3.298233 1.777885 0.000000 2.071370 4.348661 3.471997 3.846352 2.164184 4.048208 4.668507 1.101396 3.322118 4.362459 5.543038 5.200416 5.749636 3.965090 6.600430 5.122111 6.336509 4.842575 2.592214 2.441543 3.691409 4.088387 4.689687 5.528794 0.000000 2.090584 4.018660 2.949475 3.592238 2.204135 2.805684 4.335568 1.103826 3.050712 4.664901 4.269571 4.741495 5.958908 4.794847 7.084920 6.138444 7.161856 4.310736 2.449031 3.113007 2.248911 2.772059 4.769265 5.038078 1.784352 0.000000 5.128248 4.995834 3.531133 4.138954 4.669009 2.139608 4.047825 4.977051 4.557694 5.540558 1.104528 4.293966 5.989615 6.674690 7.383998 7.948402 8.258596 3.645476 4.780060 5.574693 2.458621 2.484591 5.096569 3.758298 6.050859 4.550182 0.000000 5.396595 5.323446 2.947452 3.710813 4.295730 2.214893 2.776247 5.117959 4.696054 4.802901 1.101997 2.995994 4.972592 6.041653 6.279850 7.154159 7.257544 3.202706 4.374246 4.972885 3.111530 2.559718 3.826425 2.268451 6.152059 5.007735 1.773113 0.000000 4.569748 3.886637 2.943557 2.943580 4.368365 2.215331 3.421168 4.786971 3.591991 4.210026 1.102861 4.249983 4.470475 5.483807 5.861967 6.665274 6.827823 2.134803 4.827671 5.032206 2.544902 3.123340 4.285028 2.855807 5.878873 4.726578 1.766985 1.796176 0.000000 6.351879 7.065569 3.518172 4.703804 4.083338 4.058672 2.139955 5.550212 6.041766 4.950448 4.247505 1.104368 4.992433 5.757279 5.788690 6.457413 6.468688 4.842605 3.730441 4.184101 5.121846 3.835181 2.490090 2.479646 6.177403 5.829164 5.033367 3.507121 4.884433 0.000000 5.652116 6.433984 2.921665 4.354784 3.582178 2.793449 2.216743 4.787660 5.431297 5.126832 3.015292 1.102604 5.478372 6.017855 6.569626 7.023869 7.265559 4.428730 3.113485 4.142665 3.854107 2.315789 3.124702 2.571854 5.563076 4.755870 3.574234 2.416568 3.923635 1.772243 0.000000 5.356954 6.590313 2.936317 4.394100 2.873459 3.506473 2.214641 4.268813 5.425798 4.798256 4.296320 1.102936 5.319931 5.309966 6.186231 6.175914 6.567972 4.859738 2.195793 3.103315 4.404061 3.012319 2.554361 3.123580 4.748658 4.499387 4.989113 3.932790 5.076482 1.768257 1.794989 0.000000 5.169221 4.354838 3.597176 2.729249 4.717942 4.558651 3.250448 5.589402 4.026378 2.187522 4.402332 4.669565 1.097062 3.448438 2.170610 3.920643 3.436353 2.353903 5.484159 4.490815 5.036662 5.420900 3.025473 2.653172 6.339554 6.257253 5.452869 4.353597 3.854765 4.804902 5.212502 5.401457 0.000000 2.596395 3.481246 3.527922 2.813014 3.033066 4.803458 4.314830 3.052829 2.720911 2.194326 5.866735 5.503076 3.450597 1.096290 3.924445 2.166798 3.435154 3.816118 4.025889 2.393296 4.685999 5.377394 3.810280 4.870996 3.077221 4.127121 6.735036 6.334096 5.737041 6.167832 6.207131 5.414211 4.363666 0.000000 6.754516 6.075815 5.577486 4.706262 6.281375 6.820405 5.034256 7.186759 5.806219 3.447684 6.845136 6.299566 2.173910 3.924066 1.094402 3.440841 2.179900 4.673843 7.038174 5.651561 7.279335 7.580093 4.319182 4.692386 7.659950 8.065158 7.917875 6.702970 6.348068 6.175729 7.092540 6.830335 2.494199 5.018186 0.000000 5.066694 5.489640 5.519407 4.748081 5.125887 6.973595 5.759191 5.448196 4.991563 3.445518 7.853233 6.917393 3.918282 2.172684 3.440100 1.094445 2.178454 5.547750 5.957326 4.171029 7.032819 7.534149 4.880340 6.202169 5.285831 6.546772 8.836500 8.112558 7.627348 7.261722 7.830735 6.818026 5.014533 2.486412 4.345569 0.000000 6.723849 6.531400 6.317577 5.456034 6.441201 7.779508 6.052896 7.137416 6.179154 3.932880 8.251895 7.257280 3.438107 3.440783 2.179210 2.179143 1.094584 5.878043 7.228164 5.527648 8.071469 8.438310 5.094738 6.143145 7.253252 8.184962 9.326603 8.271480 7.878398 7.272561 8.207422 7.433216 4.338680 4.335294 2.511583 2.509773 0.000000 0.6298151 0.3905073 0.3237485 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 207 207 208 208 208 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 51138 LenC2= 9546 LenP2D= 31698. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 9.35D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 207 207 208 208 208 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -749.072668179770 -748.895359971803 0.177308207967 -749.295412170810 -0.400052199008 -749.240700382554 0.054711788257 -749.386836890144 -0.146136507590 -749.431775205191 -0.044938315047 -749.432604833425 -0.000829628234 -749.432803891991 -0.000199058566 -749.432823178772 -0.000019286781 -749.432900275486 -0.000077096714 -749.432900334265 -0.000000058779 -749.432900417097 -0.000000082832 -749.432900906572 -0.000000489475 -749.432900993724 -0.000000087151 -749.432900996125 -0.000000002401 -749.432900996366 -0.000000000241 -749.432900996351 0.000000000015 -749.432900996380 -0.000000000029 -749.432900996 18 7.462417220824e+02 -4.348061417273e+03 1.540991548709e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283394. IVT= 153444 IEndB= 153444 NGot= 939524096 MDV= 693937563 LenX= 693937563 LenY= 693893022 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.03077442e+00 -2.56527362e+00 -1.27836630e+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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004960203 0.010455636 -0.003081660 0.025477235 0.030355630 0.061565427 -0.006541349 -0.004253563 -0.007754786 0.008063777 0.001928838 0.023025616 0.004328106 -0.002524645 -0.024646057 -0.016637909 0.006103060 -0.000713094 0.013397961 -0.012009156 0.001589170 -0.012733473 0.007041934 -0.016460041 -0.019922209 -0.027798732 -0.032715195 -0.006297846 -0.000642911 0.005320846 -0.005149926 -0.006098986 0.013339812 -0.007166421 -0.011765068 -0.005037902 -0.000133010 -0.002905645 0.004706242 -0.001903270 0.006467726 -0.006615489 0.007486032 -0.009956918 0.006693953 0.004894353 0.007497941 -0.010300853 0.012471746 -0.002518413 -0.004112984 0.001252370 0.006321164 -0.021162179 0.003872934 0.004761447 0.010013390 -0.007321628 -0.001014028 0.010620167 0.006387712 -0.007521010 -0.002373501 0.008646879 0.003710740 0.002256158 -0.010015262 0.005125374 0.005628609 -0.002194726 0.007151997 -0.006206966 -0.006573065 -0.010663072 0.001557673 0.001134865 -0.003175359 -0.005453582 0.000723083 0.001892608 -0.003525164 0.000766437 -0.002421282 -0.001912505 -0.000508036 0.000774511 0.001316399 0.002435721 0.002811240 0.001844358 -0.002130074 0.000316340 0.002140664 0.000297099 0.001480766 -0.002841898 -0.002485366 -0.001688430 0.003507522 -0.000185573 0.002701626 -0.000287070 0.000436747 -0.000584406 0.000603418 0.000276369 0.000617644 -0.000499820 0.000589518 0.000025402 -0.000028681 0.061565427 0.010810239 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -749.446965167015 -749.446991699563 -0.000026532548 -749.447127495547 -0.000135795984 -749.447126395292 0.000001100255 -749.447128243544 -0.000001848253 -749.447128281724 -0.000000038180 -749.447128364468 -0.000000082744 -749.447128369365 -0.000000004897 -749.447128369556 -0.000000000191 -749.447128369658 -0.000000000102 -749.447128369619 0.000000000039 -749.447128370 11 7.456743845168e+02 -4.313832769964e+03 1.524334468194e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283394. IVT= 153444 IEndB= 153444 NGot= 939524096 MDV= 693937563 LenX= 693937563 LenY= 693893022 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= 22155 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 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 -18.949774 -18.901922 -14.282081 -10.177416 -10.127175 -10.119929 -10.117799 -10.112829 -10.106518 -10.064981 -10.047063 -10.046788 -10.043861 -10.043249 -10.034650 -10.034382 -10.034078 -1.151605 -1.087655 -1.074543 -0.920701 -0.881682 -0.871394 -0.868473 -0.824880 -0.809262 -0.782342 -0.770642 -0.754324 -0.698800 -0.683993 -0.679467 -0.647239 -0.641298 -0.634769 -0.610280 -0.603207 -0.597109 -0.574758 -0.557288 -0.547803 -0.542868 -0.540388 -0.530219 -0.518571 -0.514313 -0.511596 -0.505418 -0.503929 -0.497252 -0.494797 -0.484982 -0.475061 -0.473699 -0.471083 -0.454664 -0.439988 -0.436328 -0.430480 -0.395507 -0.369084 -0.359547 -0.359054 -0.206565 -0.180237 -0.169790 -0.133783 -0.101001 -0.090127 -0.084146 -0.079374 -0.076664 -0.068386 -0.062379 -0.060692 -0.035591 -0.031457 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5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 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 1 O 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0.98806 0.85387 1.02773 1.24409 1.08531 0.33467 0.34703 0.25433 1.15957 0.83071 0.83026 0.81489 0.98442 0.98944 0.98150 0.18319 0.19232 0.15834 1.17442 0.81374 0.73288 0.68229 0.83256 0.84903 0.89719 0.03984 0.13811 0.18430 1.17430 0.81405 0.73339 0.64783 0.99227 0.87600 0.77156 0.24220 0.05962 0.06542 1.17437 0.81408 0.73657 0.64335 0.75091 0.96462 0.89785 0.07171 0.16511 0.08943 1.17437 0.81409 0.73813 0.63967 0.93596 0.71084 0.96769 0.12942 0.01714 0.16973 1.17438 0.81417 0.74415 0.64678 0.90056 0.84847 0.84987 0.14521 0.08241 0.15180 1.17457 0.81390 0.79533 0.27025 0.76485 0.88155 0.80752 0.14399 0.13670 0.04638 1.17433 0.81393 0.74558 0.40516 0.85150 0.88270 0.87003 -0.13091 -0.02712 -0.05050 1.17417 0.81436 0.72089 0.72112 0.94758 0.91788 0.86793 0.23983 0.17276 0.12036 1.17417 0.81436 0.71996 0.72410 0.90295 0.91149 0.91834 0.16696 0.19724 0.17962 1.17439 0.81400 0.75406 0.55737 0.91126 0.84275 0.85630 0.09455 0.18278 0.20650 1.17438 0.81397 0.75269 0.56233 0.91565 0.86239 0.83811 0.07873 0.18399 0.16914 1.17442 0.81411 0.75795 0.54335 0.90300 0.85635 0.84379 0.05098 0.16925 0.11028 1.17441 0.81409 0.75699 0.55286 0.89769 0.85346 0.85272 0.02575 0.12970 0.18170 1.17445 0.81411 0.76112 0.55389 0.93569 0.82858 0.82723 0.14717 0.08583 0.08754 0.50911 0.19471 0.50805 0.20928 0.50952 0.18703 0.51428 0.20399 0.51223 0.22300 0.50966 0.20394 0.51337 0.22380 0.50698 0.21471 0.51186 0.22754 0.50180 0.22342 0.50962 0.24665 0.50829 0.24635 0.50206 0.22407 0.50963 0.24671 0.50933 0.25074 0.51493 0.24306 0.51436 0.22379 0.51209 0.23026 0.51212 0.23177 0.51165 0.22613 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 O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.183292 -0.126708 -0.124632 -0.344366 -0.376632 -0.308004 -0.297019 -0.357793 0.164961 0.465302 -0.696894 -0.709206 -0.393962 -0.351372 -0.223484 -0.239370 -0.215613 0.296178 0.282663 0.303452 0.281730 0.264769 0.286403 0.262829 0.278307 0.260591 0.274786 0.243731 0.245355 0.273868 0.243657 0.239927 0.242006 0.261844 0.257652 0.256108 0.262225 1.00000 -1.99486796e+00 -2.52486374e+00 -1.35349145e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.0704 -6.4176 -3.4402 8.8730 -60.7235 -95.6228 -89.9120 2.3794 -1.7026 -12.0187 21.3626 -13.5367 -7.8259 2.3794 -1.7026 -12.0187 38.7966 -32.6369 -18.5144 -0.8392 -13.8679 -12.3203 -8.9728 -0.8984 -23.3771 -5.1692 -2264.3628 -1435.2728 -799.8581 -101.1941 -15.9066 0.2739 -44.7523 83.5231 -62.1723 -641.0996 -529.1580 -369.8509 -56.2023 55.9391 -5.5146 0 -749.4471284 4.89E-9 5.861E-5 15.8825564,-10.0642104,-5.818346,1.7690296,-1.2658393,-8.9356315 C01 [X(C14H20N1O2)] -1.7221803 -2.3982937 -1.3906347 @ -0.000021423 0.000087678 -0.000150099 0.000041993 0.000134310 0.000141432 0.000108971 0.000113464 0.000068170 -0.000119539 -0.000140623 -0.000066586 -0.000021357 -0.000075032 -0.000239276 -0.000121710 0.000039597 0.000006464 0.000042270 -0.000104934 0.000009846 0.000051866 0.000055399 0.000157653 -0.000073552 -0.000173909 -0.000061548 0.000082941 0.000050997 -0.000008471 0.000012291 -0.000099104 0.000081374 -0.000086527 -0.000062395 -0.000035282 0.000012184 0.000000483 -0.000023266 0.000017280 -0.000006727 0.000000892 0.000008080 0.000005713 -0.000022388 0.000000420 -0.000019706 0.000044795 -0.000026564 0.000007505 0.000013970 -0.000001262 0.000005570 0.000057661 -0.000033928 0.000038091 0.000037457 0.000028886 0.000053115 0.000058376 0.000019973 0.000013120 0.000010437 0.000010093 -0.000052912 -0.000030979 0.000006398 0.000011341 -0.000018833 -0.000046884 0.000002391 0.000037700 -0.000006936 0.000000044 -0.000028546 0.000001777 -0.000028838 0.000005909 0.000003417 0.000040421 -0.000025997 0.000017146 0.000031119 -0.000004187 0.000040971 0.000005001 -0.000013987 0.000034811 0.000010271 -0.000016115 0.000021685 0.000051649 -0.000009317 -0.000001847 0.000005124 0.000029426 0.000003080 0.000003873 0.000003328 0.000005034 -0.000004590 -0.000007263 -0.000000085 0.000009112 0.000007892 -0.000007790 -0.000003869 -0.000005122 -0.000002164 -0.000002751 -0.000005519 214.1552999999999 AuxInfo=1/0/N:11,12,6,7,17,15,16,13,14,5,8,10,4,9,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,14.3,15.4,16.1/rA:37OO1N4CCCCCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s1s5;s1s2s4;s4;s6;s7;s10;s10;s13;s14;s15s16;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000200983 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C14H20NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.1552999999999 1 1 AuxInfo=1/0/N:11,12,6,7,17,15,16,13,14,5,8,10,4,9,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,14.3,15.4,16.1/rA:37OO1N4CCCCCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s1s5;s1s2s4;s4;s6;s7;s10;s10;s13;s14;s15s16;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30652.inp" -scrdir="/scratch/" chk=000200983-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 000200983 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000809 0.000161 0.056861 0.019370 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.884068e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1294.3767908201 210 488 210 63 63 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 37 37 37 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 0 214.1552999999999 AuxInfo=1/0/N:11,12,6,7,17,15,16,13,14,5,8,10,4,9,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,14.3,15.4,16.1/rA:37OO1N4CCCCCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s1s5;s1s2s4;s4;s6;s7;s10;s10;s13;s14;s15s16;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.289467 0.000000 2.932352 3.681576 0.000000 2.535930 2.427508 1.590781 0.000000 2.535824 4.162033 1.532485 2.515396 0.000000 3.377677 3.935262 1.556370 2.562387 2.531950 0.000000 4.395463 4.943845 1.548786 2.564698 2.518474 2.561733 0.000000 1.487039 3.629631 2.538885 2.975337 1.530852 2.985066 3.895905 0.000000 1.404122 1.236665 2.581712 1.545482 2.926666 3.061843 3.934266 2.523557 0.000000 3.338626 3.206010 2.619927 1.524332 3.147398 3.944531 2.976404 3.790555 2.528918 0.000000 4.587034 4.446333 2.615564 3.199497 3.933945 1.533427 3.035771 4.460707 3.891813 4.521390 0.000000 5.386335 6.247628 2.599794 3.973366 3.115862 3.070136 1.533138 4.526104 5.177417 4.457615 3.521134 0.000000 4.708206 4.149813 3.510702 2.533152 4.318303 4.734842 3.317204 5.144501 3.720126 1.420565 4.919812 4.783942 0.000000 3.304507 3.662187 3.458570 2.578340 3.348321 4.858727 3.926300 3.751720 2.981197 1.421876 5.706116 5.242441 2.451324 0.000000 5.733434 5.229374 4.757326 3.838796 5.331458 6.082819 4.404988 6.168423 4.871667 2.457881 6.305033 5.750175 1.410541 2.829847 0.000000 4.650532 4.851151 4.717387 3.867009 4.580451 6.178509 4.877717 5.065603 4.333223 2.455613 6.934367 6.134762 2.824105 1.411039 2.448259 0.000000 5.712280 5.528204 5.253138 4.361622 5.438533 6.699986 5.077197 6.136086 5.122375 2.838308 7.191358 6.356042 2.446340 2.449769 1.414468 1.414166 0.000000 3.366542 2.576972 2.149712 1.101199 3.426549 2.636470 2.819002 3.887690 2.138720 2.151517 2.700702 4.213187 2.599464 3.435798 3.996203 4.582427 4.808291 0.000000 3.456752 5.169618 2.152915 3.480962 1.101677 2.771037 2.731180 2.161035 3.947549 4.123199 4.163765 2.733140 5.166336 4.331418 6.145406 5.461477 6.269523 4.265981 0.000000 2.925939 4.450065 2.124933 2.695693 1.101680 3.464048 2.676030 2.192990 3.250790 2.741052 4.725269 3.412875 3.883091 2.622312 4.668024 3.685221 4.584751 3.708070 1.791542 0.000000 2.742699 3.310996 2.147980 2.671893 2.766038 1.102727 3.483814 2.610396 2.563797 4.157032 2.169165 4.103770 5.121886 4.923634 6.470840 6.314351 6.979730 2.818059 3.171388 3.741689 0.000000 3.948566 4.904182 2.139301 3.484709 2.627788 1.102979 2.847823 3.153415 3.947790 4.740171 2.184218 2.787295 5.553656 5.517495 6.838469 6.808054 7.383478 3.685661 2.407486 3.639772 1.784012 0.000000 4.538984 5.138025 2.132410 2.731199 2.675285 3.482138 1.101614 4.101901 4.122246 2.547168 4.053846 2.184967 2.804214 3.282791 3.644563 4.021552 4.172457 3.184525 3.013452 2.360779 4.263480 3.792018 0.000000 4.903149 4.953769 2.132170 2.679265 3.439005 2.796908 1.102014 4.659347 4.147524 3.115003 2.693318 2.185918 3.073886 4.327503 4.236340 5.215001 5.177880 2.491785 3.749774 3.622504 3.726250 3.298233 1.777885 0.000000 2.071370 4.348662 3.471998 3.846352 2.164184 4.048208 4.668508 1.101396 3.322118 4.362459 5.543038 5.200417 5.749636 3.965091 6.600430 5.122112 6.336509 4.842575 2.592214 2.441544 3.691409 4.088387 4.689688 5.528795 0.000000 2.090585 4.018661 2.949476 3.592238 2.204135 2.805684 4.335568 1.103826 3.050713 4.664902 4.269571 4.741495 5.958909 4.794847 7.084920 6.138444 7.161856 4.310737 2.449030 3.113008 2.248912 2.772059 4.769266 5.038079 1.784352 0.000000 5.128249 4.995833 3.531133 4.138954 4.669009 2.139608 4.047825 4.977050 4.557694 5.540558 1.104527 4.293966 5.989615 6.674690 7.383998 7.948402 8.258596 3.645476 4.780059 5.574692 2.458622 2.484591 5.096568 3.758298 6.050859 4.550182 0.000000 5.396595 5.323445 2.947452 3.710813 4.295731 2.214893 2.776247 5.117959 4.696054 4.802901 1.101997 2.995994 4.972592 6.041653 6.279850 7.154159 7.257544 3.202706 4.374245 4.972884 3.111530 2.559718 3.826425 2.268451 6.152059 5.007735 1.773113 0.000000 4.569748 3.886636 2.943558 2.943580 4.368366 2.215332 3.421168 4.786970 3.591991 4.210026 1.102861 4.249983 4.470475 5.483806 5.861968 6.665273 6.827823 2.134803 4.827670 5.032205 2.544902 3.123341 4.285028 2.855807 5.878873 4.726578 1.766985 1.796175 0.000000 6.351879 7.065569 3.518172 4.703804 4.083338 4.058673 2.139955 5.550212 6.041766 4.950448 4.247506 1.104368 4.992434 5.757280 5.788691 6.457414 6.468688 4.842606 3.730441 4.184101 5.121846 3.835181 2.490091 2.479646 6.177404 5.829164 5.033367 3.507121 4.884433 0.000000 5.652116 6.433983 2.921665 4.354784 3.582178 2.793449 2.216743 4.787659 5.431297 5.126832 3.015292 1.102603 5.478372 6.017855 6.569626 7.023869 7.265559 4.428730 3.113485 4.142664 3.854107 2.315789 3.124702 2.571854 5.563076 4.755870 3.574234 2.416568 3.923634 1.772243 0.000000 5.356954 6.590313 2.936316 4.394100 2.873459 3.506473 2.214641 4.268812 5.425798 4.798256 4.296320 1.102936 5.319931 5.309966 6.186231 6.175914 6.567971 4.859738 2.195793 3.103315 4.404060 3.012318 2.554361 3.123580 4.748658 4.499387 4.989112 3.932790 5.076481 1.768257 1.794989 0.000000 5.169221 4.354838 3.597176 2.729249 4.717943 4.558651 3.250448 5.589402 4.026378 2.187522 4.402333 4.669566 1.097061 3.448437 2.170610 3.920643 3.436352 2.353904 5.484159 4.490814 5.036662 5.420900 3.025472 2.653172 6.339554 6.257254 5.452869 4.353597 3.854766 4.804903 5.212502 5.401457 0.000000 2.596394 3.481247 3.527921 2.813014 3.033066 4.803457 4.314830 3.052829 2.720912 2.194326 5.866734 5.503077 3.450597 1.096290 3.924445 2.166798 3.435154 3.816117 4.025889 2.393296 4.685998 5.377393 3.810279 4.870996 3.077221 4.127121 6.735036 6.334096 5.737041 6.167832 6.207131 5.414211 4.363665 0.000000 6.754516 6.075815 5.577485 4.706262 6.281375 6.820405 5.034256 7.186759 5.806220 3.447685 6.845136 6.299566 2.173910 3.924066 1.094403 3.440841 2.179900 4.673843 7.038173 5.651561 7.279334 7.580093 4.319182 4.692386 7.659950 8.065159 7.917875 6.702969 6.348068 6.175729 7.092540 6.830335 2.494198 5.018186 0.000000 5.066694 5.489641 5.519407 4.748081 5.125887 6.973595 5.759192 5.448196 4.991563 3.445518 7.853234 6.917394 3.918282 2.172684 3.440099 1.094446 2.178454 5.547750 5.957326 4.171029 7.032819 7.534149 4.880340 6.202170 5.285831 6.546772 8.836500 8.112557 7.627348 7.261722 7.830735 6.818026 5.014533 2.486412 4.345570 0.000000 6.723849 6.531400 6.317576 5.456033 6.441201 7.779507 6.052896 7.137416 6.179154 3.932880 8.251895 7.257280 3.438107 3.440783 2.179210 2.179142 1.094584 5.878043 7.228164 5.527648 8.071469 8.438310 5.094738 6.143145 7.253252 8.184963 9.326603 8.271479 7.878398 7.272561 8.207422 7.433216 4.338679 4.335294 2.511584 2.509773 0.000000 C14H20NO2(1+) 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 0 214.1552999999999 AuxInfo=1/0/N:11,12,6,7,17,15,16,13,14,5,8,10,4,9,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,14.3,15.4,16.1/rA:37OO1N4CCCCCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s1s5;s1s2s4;s4;s6;s7;s10;s10;s13;s14;s15s16;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6298151 0.3905073 0.3237486 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 51138 LenC2= 9546 LenP2D= 31698. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 9.35D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 206 206 206 206 206 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -749.088492839086 -748.812464209836 0.276028629250 -749.275957913790 -0.463493703954 -749.200727167171 0.075230746619 -749.411263724430 -0.210536557259 -749.445236122814 -0.033972398384 -749.446697899527 -0.001461776712 -749.447080076415 -0.000382176888 -749.447106043535 -0.000025967120 -749.447166841073 -0.000060797538 -749.447166357563 0.000000483511 -749.447167587574 -0.000001230012 -749.447167680426 -0.000000092852 -749.447167721681 -0.000000041255 -749.447167725097 -0.000000003416 -749.447167725668 -0.000000000570 -749.447167725719 -0.000000000051 -749.447167725685 0.000000000033 -749.447167726 18 7.456740515659e+02 -4.313832490156e+03 1.524334480045e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283746. IVT= 153796 IEndB= 153796 NGot= 939524096 MDV= 693937211 LenX= 693937211 LenY= 693892670 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= 22155 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523512 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250140740. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 9.26D-15 1.00D-09 XBig12= 2.66D+02 7.38D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 9.26D-15 1.00D-09 XBig12= 9.66D+01 2.32D+00. 111 vectors produced by pass 2 Test12= 9.26D-15 1.00D-09 XBig12= 1.76D-01 6.12D-02. 111 vectors produced by pass 3 Test12= 9.26D-15 1.00D-09 XBig12= 8.92D-05 6.66D-04. 59 vectors produced by pass 4 Test12= 9.26D-15 1.00D-09 XBig12= 7.20D-09 7.74D-06. 4 vectors produced by pass 5 Test12= 9.26D-15 1.00D-09 XBig12= 2.54D-13 3.84D-08. 2 vectors produced by pass 6 Test12= 9.26D-15 1.00D-09 XBig12= 2.31D-16 1.59D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 509 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 184.859 -7.903 142.642 -3.615 -11.470 138.654 305.440 -22.064 251.633 -7.049 -33.886 277.237 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3064.900S Sat Nov 4 13:32:13 2017 -18.94976 -18.90192 -14.28207 -10.17741 -10.12717 -10.11992 -10.11779 -10.11283 -10.10654 -10.06498 -10.04707 -10.04679 -10.04387 -10.04326 -10.03466 -10.03439 -10.03409 -1.15160 -1.08765 -1.07454 -0.92071 -0.88168 -0.87140 -0.86847 -0.82488 -0.80926 -0.78234 -0.77064 -0.75432 -0.69880 -0.68399 -0.67947 -0.64724 -0.64129 -0.63477 -0.61029 -0.60320 -0.59712 -0.57476 -0.55729 -0.54780 -0.54287 -0.54039 -0.53022 -0.51857 -0.51431 -0.51159 -0.50541 -0.50392 -0.49725 -0.49479 -0.48498 -0.47506 -0.47370 -0.47109 -0.45467 -0.43999 -0.43633 -0.43048 -0.39550 -0.36908 -0.35954 -0.35905 -0.20656 -0.18023 -0.16979 -0.13379 -0.10100 -0.09012 -0.08414 -0.07938 -0.07667 -0.06839 -0.06239 -0.06071 -0.03561 -0.03146 -0.02746 -0.02369 -0.01772 -0.00892 -0.00701 -0.00381 0.00947 0.01548 0.01579 0.02551 0.02659 0.03094 0.03754 0.04290 0.05096 0.05369 0.05844 0.07506 0.07890 0.08109 0.09752 0.10355 0.10911 0.11564 0.12902 0.13602 0.14128 0.15010 0.15254 0.15937 0.16111 0.16899 0.17937 0.18475 0.18842 0.19443 0.19881 0.20295 0.21671 0.22261 0.22886 0.23831 0.25177 0.25692 0.26140 0.27126 0.27735 0.28085 0.28498 0.29954 0.30423 0.31093 0.31558 0.33459 0.34355 0.34558 0.34731 0.37339 0.38289 0.40173 0.42513 0.43478 0.46621 0.46924 0.48927 0.50459 0.51706 0.52254 0.53633 0.55873 0.57676 0.59330 0.62100 0.63888 0.67315 0.67484 0.72342 0.73354 0.75486 0.77261 0.78243 0.79348 0.79447 0.80296 0.82308 0.84936 0.85816 0.86759 0.87538 0.90189 0.91048 0.91827 0.91948 0.92658 0.96912 0.98211 0.99010 1.00112 1.00699 1.02171 1.04494 1.06889 1.07651 1.08475 1.09999 1.13389 1.15203 1.17478 1.20189 1.21776 1.26634 1.30526 1.38822 1.44251 1.57151 1.63154 22.18980 22.30295 22.33506 22.37780 22.40587 22.42407 22.43058 22.45368 22.47706 22.49016 22.49679 22.54183 22.55870 22.64698 31.30485 41.36031 41.42140 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 O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.183351 -0.126749 -0.124570 -0.344154 -0.376560 -0.308041 -0.297645 -0.357807 0.165113 0.465227 -0.696967 -0.709144 -0.393857 -0.351433 -0.223460 -0.239401 -0.215656 0.296116 0.282654 0.303376 0.281793 0.264791 0.286445 0.263067 0.278282 0.260646 0.274798 0.243796 0.245352 0.273881 0.243667 0.239946 0.242010 0.261825 0.257632 0.256134 0.262242 1.00000 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 O O N C C C C C C C C C C C C C C -0.183351 -0.126749 -0.124570 -0.048037 0.209471 0.238542 0.251867 0.181122 0.165113 0.465227 0.066980 0.048350 -0.151847 -0.089608 0.034173 0.016733 0.046587 1.00000 -1.74551415e+00 -2.35839796e+00 -1.42952954e+00 1.84859370e+02 -7.90309735e+00 1.42641573e+02 -3.61503833e+00 -1.14704360e+01 1.38654369e+02 -6.0512 -0.0005 0.0001 0.0005 5.8996 11.0894 46.8915 70.8891 75.6283 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 46.8636 70.8869 75.6187 92.7167 105.1815 129.0995 140.9162 185.2617 205.9455 232.6174 236.2762 261.9565 278.9305 301.3675 338.3804 341.1951 361.1869 389.6116 406.8365 465.4561 481.0978 510.8380 525.3100 582.3326 612.9856 620.5860 670.1015 701.0781 712.0569 748.7044 765.7374 784.3150 801.5039 830.6967 838.0756 857.8346 885.9193 892.5712 916.9719 945.3406 987.4758 990.4917 1000.3599 1010.7743 1016.7861 1027.7486 1032.1045 1064.0997 1074.6553 1086.1605 1095.8503 1122.0477 1139.9631 1151.7510 1168.9029 1185.6663 1196.7826 1202.3876 1229.4141 1253.4070 1261.8714 1277.7394 1310.3685 1325.3605 1342.1959 1362.3164 1372.3098 1375.9684 1383.3063 1388.7185 1414.1524 1420.1289 1445.6714 1464.8615 1469.9058 1473.9959 1475.0200 1480.9511 1485.4462 1487.3627 1495.0180 1496.6080 1589.3790 1603.9952 1679.1302 3005.5402 3007.2978 3032.6645 3036.8781 3045.4887 3047.5787 3086.9927 3090.5854 3094.7651 3095.7648 3099.0701 3104.7952 3117.3477 3118.4516 3122.2817 3123.9062 3133.7953 3153.9723 3165.1795 3180.6639 3.9301 4.6768 4.5161 1.9357 5.8643 2.9171 2.7259 3.4320 2.3307 1.3039 1.6231 4.1949 2.7737 2.5500 2.6027 2.3926 4.0762 2.9746 2.7856 3.3783 3.9411 4.4375 4.4286 4.3917 6.2939 3.3305 7.1582 2.4937 1.8494 1.8110 4.3974 1.3287 1.8088 1.9214 2.8301 1.2494 2.9689 2.0864 2.4196 1.5298 1.9414 2.7366 2.5421 1.8360 1.3540 2.3242 3.1272 3.0354 1.8390 2.5228 1.7335 2.8956 2.4055 1.9150 1.7606 1.0765 1.9741 1.2214 1.1760 1.2040 1.5339 1.1313 1.1884 1.2302 1.2643 1.2667 1.3111 1.2998 1.4109 4.4293 1.2124 1.1853 2.0516 1.0747 1.0719 1.0533 1.0774 2.1223 1.0466 1.0599 1.0687 1.0701 5.7757 5.8842 11.7665 1.0377 1.0379 1.0614 1.0627 1.0603 1.0602 1.0877 1.1026 1.0991 1.0985 1.1003 1.1026 1.1033 1.1064 1.1015 1.0931 1.0894 1.0899 1.0953 1.1013 0.0051 0.0138 0.0152 0.0098 0.0382 0.0286 0.0319 0.0694 0.0582 0.0416 0.0534 0.1696 0.1271 0.1365 0.1756 0.1641 0.3133 0.2660 0.2716 0.4312 0.5374 0.6823 0.7200 0.8775 1.3934 0.7557 1.8938 0.7222 0.5525 0.5981 1.5192 0.4816 0.6846 0.7812 1.1712 0.5417 1.3729 0.9793 1.1987 0.8055 1.1154 1.5819 1.4989 1.1052 0.8248 1.4464 1.9627 2.0250 1.2513 1.7535 1.2266 2.1479 1.8418 1.4967 1.4173 0.8916 1.6659 1.0404 1.0473 1.1144 1.4391 1.0882 1.2022 1.2732 1.3420 1.3851 1.4548 1.4499 1.5907 5.0329 1.4286 1.4084 2.5262 1.3587 1.3646 1.3483 1.3811 2.7424 1.3606 1.3815 1.4073 1.4121 8.5962 8.9195 19.5463 5.5228 5.5305 5.7516 5.7747 5.7944 5.8014 6.1072 6.2051 6.2022 6.2028 6.2259 6.2625 6.3172 6.3395 6.3267 6.2851 6.3035 6.3879 6.4655 6.5645 1.6810 0.6958 2.1139 1.9018 2.1890 1.7100 2.4874 1.9351 1.4122 1.1665 0.9534 1.5083 2.2375 0.8990 1.6807 0.5551 1.0724 1.3108 0.5376 0.2961 7.2926 1.3659 9.1344 9.6537 0.5927 4.1897 4.3831 23.2766 17.5611 121.2205 24.3111 17.9255 15.8264 1.3860 17.1038 0.1133 21.3266 10.6909 10.8597 1.0576 3.3364 2.9026 17.7337 18.2001 0.2973 1.1085 37.3989 17.6169 13.6100 63.6263 13.2798 85.9698 40.3525 13.7382 1.5606 1.0279 23.7993 1.9772 9.8708 21.3362 6.6356 6.9623 5.2037 0.7152 1.7085 0.5281 3.7039 0.3636 0.9479 1.4835 27.3351 38.9919 9.1034 24.9334 15.4453 40.2070 34.8345 9.1025 3.8821 18.5301 5.0440 4.9431 2.8426 4.4357 216.4989 4.7272 3.3058 2.7956 22.3365 6.6874 0.6541 0.8638 1.0660 4.5666 1.4000 10.7968 1.7492 20.0307 2.3703 4.9996 14.5351 2.6052 0.9104 7.2945 5.5677 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.04 0.05 -0.02 0.15 0.06 -0.08 -0.01 0.03 -0.01 -0.01 0.04 -0.02 -0.10 0.07 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