Gaussian 09 GINC-KIMIK2023 CBGUSER 000208615 EM64L-G09RevD.01 9-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 226.1692999999999 0 1 AuxInfo=1/0/N:10,11,7,8,17,18,6,15,16,9,5,13,14,12,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,8.3,9.3,12.3,13.3,14.3,18.1/rA:41O1NNNCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s2;s2;s3s6;s7;s8;s1s3;s12;s4s13;s13;s14;s15;s16s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s3;s15;s16;s17;s18;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15850.inp" -scrdir="/scratch/" chk=000208615.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 000208615 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 13 13 14 15 15 16 16 17 17 18 12 5 7 8 9 12 35 14 40 41 6 19 20 9 21 22 10 23 24 11 25 26 27 28 29 30 31 32 33 34 13 14 15 16 17 36 18 37 18 38 39 1.2322 1.5005 1.5022 1.5017 1.4816 1.3917 1.0201 1.3966 1.0242 1.0073 1.5387 1.1117 1.1146 1.5388 1.1097 1.1071 1.5299 1.1115 1.1137 1.5296 1.1114 1.1131 1.1146 1.1158 1.0954 1.0969 1.0972 1.0984 1.096 1.0946 1.488 1.4215 1.4049 1.4227 1.3901 1.0923 1.385 1.0862 1.406 1.0857 1.091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 9 9 12 14 14 40 2 2 2 6 6 19 5 5 5 9 9 21 2 2 2 10 10 23 2 2 2 11 11 25 3 3 3 6 6 27 7 7 7 29 29 30 8 8 8 32 32 33 1 1 3 12 12 14 4 4 13 13 13 17 14 14 18 15 15 18 16 16 17 2 2 2 3 3 3 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 7 8 8 12 35 35 40 41 41 6 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 11 25 26 25 26 26 6 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 3 13 13 14 15 15 13 16 16 17 36 36 18 37 37 18 38 38 17 39 39 110.8273 111.2769 111.1654 120.8299 114.6706 121.6488 117.6516 118.0663 113.9179 111.8549 112.7996 107.9494 109.1734 108.7009 106.1217 114.3025 108.3526 110.2612 109.2853 108.3973 105.9082 110.1267 112.7716 108.3305 110.0853 108.9278 106.4551 109.9398 112.7864 108.4082 110.1856 108.9728 106.412 112.6448 107.3514 109.1203 109.967 109.5343 108.102 110.9126 112.0935 111.0592 107.5564 107.6411 107.3716 110.8808 112.0238 111.0676 106.8048 107.9609 107.9024 120.357 122.8813 116.7474 119.769 121.3343 118.8582 121.2503 119.1486 119.4892 121.3174 119.463 119.2137 119.9907 119.6918 120.3175 119.6068 120.4552 119.9364 120.7097 119.8647 119.4239 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 8 8 8 5 5 5 8 8 8 5 5 5 7 7 7 12 12 12 35 35 35 9 9 35 35 40 40 41 41 2 2 2 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 2 2 2 23 23 23 24 24 24 2 2 2 25 25 25 26 26 26 1 1 3 3 12 12 15 15 12 12 14 14 4 4 13 13 13 13 36 36 14 14 37 37 15 15 38 38 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 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 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 14 14 14 14 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 6 19 20 6 19 20 10 23 24 10 23 24 11 25 26 11 25 26 6 27 28 6 27 28 1 13 1 13 13 16 13 16 9 21 22 9 21 22 9 21 22 3 27 28 3 27 28 3 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 14 15 14 15 4 16 4 16 17 36 17 36 18 37 18 37 18 38 18 38 17 39 17 39 16 39 16 39 163.6088 -72.8561 44.067 -72.1486 51.3866 168.3097 -75.9588 47.4433 165.0053 159.735 -76.8629 40.6991 160.7276 -75.8684 41.6992 -75.2211 48.1829 165.7505 -90.0838 148.7188 31.7921 71.1032 -50.0942 -167.0209 -6.3188 175.0181 -166.1834 15.1535 -20.3771 163.4883 -163.3223 20.5431 -44.0761 -166.1902 78.3238 -169.6321 68.2538 -47.2322 75.0225 -47.0916 -162.5776 -50.3484 69.3462 -171.9897 71.2542 -169.0512 -50.3871 -173.7587 -54.0642 64.5999 -176.2547 63.5058 -56.5996 58.7904 -61.4491 178.4455 -57.5842 -177.8238 62.0708 -51.3889 67.8271 -171.4311 -176.3018 -57.0858 63.656 67.2928 -173.4912 -52.7493 30.9631 -146.7534 -150.4105 31.873 4.1959 -179.6825 -178.0311 -1.9095 179.4359 0.3332 1.6991 -177.4036 177.066 -2.8129 0.8624 -179.0165 -0.4067 -179.941 178.6982 -0.8361 0.4491 179.9889 -179.6728 -0.1329 -0.6904 179.7677 178.8463 -0.6955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 219 246 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 41 41 41 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= 11935 NPrTT= 59787 LenC2= 10720 LenP2D= 34118. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 6.57D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.00184 0.00319 0.00377 0.00397 0.00579 0.00661 0.00763 0.01113 0.01369 0.01619 0.01704 0.01768 0.01836 0.02005 0.02010 0.02066 0.02104 0.02134 0.02173 0.02193 0.02362 0.03514 0.03854 0.03998 0.04135 0.04459 0.04533 0.04987 0.05312 0.05342 0.05401 0.05433 0.05488 0.05599 0.05634 0.05695 0.05982 0.08527 0.09304 0.09473 0.09576 0.09719 0.12450 0.12820 0.12967 0.13213 0.13715 0.14074 0.15127 0.15742 0.15914 0.15998 0.16000 0.16010 0.16016 0.16034 0.16052 0.16063 0.16088 0.16255 0.17105 0.19217 0.21089 0.21875 0.22017 0.22094 0.22609 0.23736 0.24297 0.24677 0.25017 0.25541 0.26998 0.28014 0.28734 0.29598 0.29680 0.31159 0.31987 0.32065 0.32147 0.32212 0.32271 0.32378 0.32435 0.32545 0.32630 0.32930 0.32947 0.33355 0.33848 0.33960 0.34055 0.34199 0.34236 0.34407 0.34441 0.34563 0.34712 0.35225 0.35331 0.35795 0.37134 0.40250 0.42709 0.43216 0.43843 0.43995 0.45069 0.45693 0.46331 0.46884 0.47648 0.49898 0.77721 0.79149 RFO step: Lambda=-1.19114147D-07. 1 2 0.00149934 0.00000089 0.00000067 0.00000022 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 2.44323 2.82636 2.82744 2.82588 2.77131 2.60655 1.93958 2.60861 1.95095 1.92078 2.92998 2.11553 2.08616 2.93623 2.09090 2.09285 2.91039 2.11672 2.08767 2.91156 2.11466 2.08637 2.09158 2.08359 2.08930 2.08653 2.08692 2.08718 2.08721 2.08951 2.82589 2.73237 2.68906 2.70661 2.65718 2.07264 2.64900 2.07333 2.68368 2.06820 2.07166 1.93789 1.95784 1.93408 2.14688 1.98367 2.14444 2.03192 2.10266 2.14485 2.00103 1.94173 1.86530 1.90380 1.88373 1.86192 1.99081 1.86979 1.94212 1.90970 1.88883 1.85791 1.99547 1.92511 1.87597 1.91046 1.89082 1.86060 1.97259 1.93342 1.88488 1.91906 1.89270 1.85674 1.97223 1.88590 1.87928 1.91207 1.92202 1.89019 1.91506 1.96760 1.93794 1.87202 1.88458 1.88363 1.92453 1.96046 1.92464 1.88394 1.89284 1.87533 2.09707 2.13238 2.05371 2.08944 2.12599 2.06771 2.11363 2.09960 2.06995 2.13402 2.08427 2.06428 2.11586 2.07049 2.09673 2.07509 2.10324 2.10479 2.10262 2.08586 2.09460 2.99974 -1.11295 0.91323 -1.10876 1.06174 3.08792 -1.22569 0.93605 2.95797 2.86943 -1.25201 0.76991 2.78181 -1.33885 0.68804 -1.32458 0.83795 2.86484 -1.88972 2.27489 0.23678 1.11810 -1.00048 -3.03858 0.04340 -3.10506 -2.95222 0.18250 -0.09926 3.04658 3.13265 -0.00469 -0.68277 -2.79884 1.46014 -2.87321 1.29390 -0.73030 1.39343 -0.72264 -2.74684 -0.66209 1.44163 -2.76438 1.43171 -2.74775 -0.67058 -2.83379 -0.73007 1.34710 -3.07227 1.12576 -0.99031 1.04135 -1.04380 3.12331 -0.98105 -3.06620 1.10091 -1.00161 1.10047 -3.09149 3.11118 -1.06992 1.02131 1.08767 -3.09343 -1.00220 0.22481 -2.90634 -2.90977 0.24227 -0.03767 3.09974 3.09383 -0.05194 -3.11516 0.06442 0.03675 -3.06685 -3.11353 0.01263 0.03221 -3.12481 0.00020 -3.12966 3.10422 -0.02564 0.00499 3.13084 -3.12093 0.00491 -0.02159 3.13583 3.10826 -0.01751 -0.00011 0.00002 0.00003 0.00004 -0.00003 -0.00001 0.00001 -0.00003 -0.00004 0.00002 0.00003 0.00001 -0.00003 0.00000 -0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00002 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00007 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00003 0.00002 0.00003 0.00001 0.00000 0.00004 0.00000 -0.00005 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00007 -0.00004 -0.00002 -0.00001 -0.00001 0.00002 0.00005 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00004 -0.00002 -0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00004 -0.00001 -0.00004 -0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00003 0.00004 -0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00003 0.00003 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 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0.00004 -0.00015 -0.00001 0.00014 -0.00002 -0.00019 0.00017 0.00002 -0.00007 -0.00001 0.00007 -0.00007 0.00013 -0.00012 0.00010 0.00000 -0.00004 0.00003 0.00005 -0.00009 -0.00005 0.00008 -0.00004 0.00000 -0.00007 0.00007 -0.00002 0.00003 -0.00002 -0.00002 -0.00003 0.00006 0.00004 -0.00001 -0.00004 -0.00003 0.00004 -0.00001 0.00066 0.00074 0.00080 0.00038 0.00046 0.00051 0.00108 0.00116 0.00118 0.00133 0.00140 0.00143 0.00041 0.00057 0.00055 0.00030 0.00046 0.00045 -0.00184 -0.00185 -0.00177 -0.00105 -0.00107 -0.00098 0.00038 0.00021 -0.00048 -0.00064 0.00013 0.00014 -0.00028 -0.00026 0.00032 0.00027 0.00046 0.00028 0.00023 0.00042 0.00019 0.00014 0.00033 0.00014 0.00017 0.00023 0.00010 0.00013 0.00019 0.00003 0.00006 0.00012 0.00198 0.00208 0.00185 0.00191 0.00202 0.00179 0.00187 0.00198 0.00175 0.00144 0.00161 0.00156 0.00135 0.00152 0.00147 0.00129 0.00146 0.00141 -0.00019 -0.00013 -0.00002 0.00004 0.00009 0.00008 0.00003 0.00002 -0.00006 0.00003 0.00000 0.00010 -0.00003 0.00002 -0.00002 0.00003 -0.00002 0.00007 -0.00011 -0.00002 0.00001 -0.00004 -0.00004 -0.00009 0.00001 0.00006 -0.00008 -0.00003 -0.00020 0.00007 0.00006 0.00015 -0.00001 0.00007 0.00001 0.00000 -0.00008 0.00004 0.00001 0.00003 -0.00007 -0.00008 0.00000 0.00004 -0.00006 0.00006 -0.00003 -0.00005 0.00003 -0.00007 -0.00002 -0.00001 0.00002 0.00004 0.00004 0.00004 0.00003 0.00002 0.00017 -0.00005 0.00002 0.00000 -0.00002 0.00000 -0.00004 0.00004 0.00008 0.00002 0.00001 0.00008 -0.00006 -0.00029 -0.00002 0.00001 0.00001 0.00016 -0.00005 -0.00010 0.00009 -0.00011 -0.00013 0.00004 -0.00002 0.00013 0.00007 -0.00009 0.00000 0.00005 0.00009 -0.00015 0.00010 -0.00010 -0.00012 0.00007 -0.00006 0.00011 -0.00003 -0.00013 -0.00006 0.00012 -0.00001 0.00012 0.00001 -0.00001 -0.00017 0.00003 0.00014 0.00000 -0.00016 0.00015 -0.00004 -0.00007 0.00003 0.00008 -0.00006 0.00003 -0.00008 0.00009 0.00004 0.00000 0.00003 0.00011 -0.00015 -0.00007 0.00011 -0.00005 0.00001 -0.00012 0.00010 -0.00004 0.00002 0.00001 -0.00003 -0.00007 0.00011 0.00007 -0.00001 -0.00007 -0.00006 0.00007 -0.00002 0.00077 0.00081 0.00083 0.00041 0.00045 0.00047 0.00015 0.00024 0.00025 0.00039 0.00047 0.00049 0.00019 0.00023 0.00027 0.00003 0.00007 0.00011 -0.00072 -0.00075 -0.00066 -0.00069 -0.00072 -0.00063 0.00026 0.00008 0.00023 0.00005 -0.00003 -0.00003 -0.00021 -0.00021 0.00028 0.00023 0.00045 0.00032 0.00027 0.00050 0.00015 0.00010 0.00033 -0.00034 -0.00033 -0.00023 -0.00037 -0.00036 -0.00025 -0.00047 -0.00046 -0.00035 0.00151 0.00160 0.00142 0.00151 0.00160 0.00142 0.00138 0.00147 0.00129 0.00067 0.00075 0.00071 0.00076 0.00085 0.00081 0.00055 0.00064 0.00060 -0.00056 -0.00045 -0.00038 -0.00027 0.00012 0.00012 0.00001 0.00001 -0.00009 0.00001 0.00002 0.00012 -0.00002 0.00005 -0.00002 0.00004 -0.00005 0.00007 -0.00015 -0.00003 -0.00001 -0.00007 -0.00007 -0.00013 0.00005 0.00011 -0.00008 -0.00002 2.44303 2.82644 2.82750 2.82602 2.77130 2.60662 1.93959 2.60860 1.95087 1.92082 2.93000 2.11556 2.08609 2.93615 2.09091 2.09289 2.91033 2.11678 2.08764 2.91151 2.11469 2.08631 2.09156 2.08358 2.08933 2.08656 2.08696 2.08722 2.08723 2.08952 2.82606 2.73232 2.68908 2.70661 2.65716 2.07264 2.64896 2.07337 2.68376 2.06822 2.07166 1.93797 1.95778 1.93379 2.14686 1.98368 2.14445 2.03208 2.10261 2.14476 2.00112 1.94162 1.86517 1.90385 1.88371 1.86205 1.99088 1.86971 1.94212 1.90975 1.88893 1.85776 1.99557 1.92501 1.87585 1.91053 1.89076 1.86071 1.97256 1.93329 1.88482 1.91919 1.89268 1.85686 1.97224 1.88589 1.87911 1.91210 1.92216 1.89019 1.91490 1.96775 1.93790 1.87196 1.88461 1.88371 1.92447 1.96050 1.92456 1.88403 1.89288 1.87533 2.09710 2.13249 2.05357 2.08937 2.12611 2.06766 2.11364 2.09949 2.07005 2.13399 2.08430 2.06429 2.11583 2.07042 2.09684 2.07516 2.10324 2.10473 2.10256 2.08594 2.09458 3.00051 -1.11214 0.91406 -1.10835 1.06218 3.08838 -1.22554 0.93628 2.95822 2.86982 -1.25154 0.77040 2.78199 -1.33862 0.68831 -1.32455 0.83802 2.86495 -1.89044 2.27414 0.23612 1.11740 -1.00120 -3.03922 0.04366 -3.10497 -2.95199 0.18256 -0.09929 3.04655 3.13244 -0.00490 -0.68249 -2.79862 1.46060 -2.87289 1.29417 -0.72980 1.39359 -0.72254 -2.74651 -0.66243 1.44130 -2.76461 1.43134 -2.74812 -0.67084 -2.83426 -0.73053 1.34675 -3.07077 1.12736 -0.98889 1.04286 -1.04220 3.12473 -0.97967 -3.06473 1.10220 -1.00095 1.10122 -3.09077 3.11195 -1.06907 1.02212 1.08823 -3.09279 -1.00160 0.22424 -2.90679 -2.91015 0.24200 -0.03754 3.09987 3.09384 -0.05193 -3.11525 0.06443 0.03677 -3.06673 -3.11354 0.01268 0.03219 -3.12477 0.00014 -3.12959 3.10406 -0.02567 0.00499 3.13077 -3.12101 0.00478 -0.02154 3.13594 3.10818 -0.01753 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000114 0.000018 0.006970 0.001499 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.619208e-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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 13 13 14 15 15 16 16 17 17 18 12 5 7 8 9 12 35 14 40 41 6 19 20 9 21 22 10 23 24 11 25 26 27 28 29 30 31 32 33 34 13 14 15 16 17 36 18 37 18 38 39 1.2929 1.4956 1.4962 1.4954 1.4665 1.3793 1.0264 1.3804 1.0324 1.0164 1.5505 1.1195 1.1039 1.5538 1.1065 1.1075 1.5401 1.1201 1.1047 1.5407 1.119 1.1041 1.1068 1.1026 1.1056 1.1041 1.1044 1.1045 1.1045 1.1057 1.4954 1.4459 1.423 1.4323 1.4061 1.0968 1.4018 1.0972 1.4201 1.0944 1.0963 -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 = 0.0001|-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 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 5 5 7 9 9 12 14 14 40 2 2 2 6 6 19 5 5 5 9 9 21 2 2 2 10 10 23 2 2 2 11 11 25 3 3 3 6 6 27 7 7 7 29 29 30 8 8 8 32 32 33 1 1 3 12 12 14 4 4 13 13 13 17 14 14 18 15 15 18 16 16 17 2 2 2 3 3 3 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 7 8 8 12 35 35 40 41 41 6 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 11 25 26 25 26 26 6 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 3 13 13 14 15 15 13 16 16 17 36 36 18 37 37 18 38 38 17 39 39 111.0329 112.1757 110.8147 123.0071 113.6559 122.8676 116.4203 120.4736 122.8911 114.6507 111.2528 106.874 109.0798 107.9296 106.6803 114.0651 107.1313 111.2751 109.4176 108.2222 106.4503 114.3322 110.3005 107.4851 109.4614 108.3363 106.6045 113.0213 110.7766 107.9958 109.9543 108.4435 106.3834 113.0007 108.0542 107.675 109.5536 110.1236 108.2999 109.7246 112.7349 111.0356 107.259 107.9783 107.9241 110.2675 112.3263 110.2739 107.9419 108.4516 107.4487 120.1532 122.1764 117.6691 119.716 121.8104 118.4709 121.1018 120.2984 118.5993 122.2706 119.42 118.2748 121.2299 118.6304 120.1338 118.8936 120.5071 120.5958 120.4712 119.511 120.0116 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 7 7 7 8 8 8 5 5 5 8 8 8 5 5 5 7 7 7 12 12 12 35 35 35 9 9 35 35 40 40 41 41 2 2 2 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 2 2 2 23 23 23 24 24 24 2 2 2 25 25 25 26 26 26 1 1 3 3 12 12 15 15 12 12 14 14 4 4 13 13 13 13 36 36 14 14 37 37 15 15 38 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 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 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 14 14 14 14 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 6 19 20 6 19 20 10 23 24 10 23 24 11 25 26 11 25 26 6 27 28 6 27 28 1 13 1 13 13 16 13 16 9 21 22 9 21 22 9 21 22 3 27 28 3 27 28 3 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 14 15 14 15 4 16 4 16 17 36 17 36 18 37 18 37 18 38 18 38 17 39 17 39 16 39 16 171.8723 -63.7676 52.3241 -63.5272 60.833 176.9247 -70.2271 53.6315 169.4791 164.4063 -71.7351 44.1125 159.3859 -76.7102 39.4219 -75.8929 48.0111 164.1431 -108.2731 130.3415 13.5667 64.0622 -57.3232 -174.098 2.4869 -177.9066 -169.1498 10.4568 -5.6873 174.5564 179.4877 -0.2685 -39.1197 -160.3619 83.66 -164.6226 74.1351 -41.8429 79.8378 -41.4045 -157.3825 -37.9348 82.5995 -158.3873 82.0309 -157.4347 -38.4216 -162.3642 -41.8298 77.1833 -176.0282 64.5014 -56.7407 59.6647 -59.8056 178.9523 -56.2098 -175.6802 63.0777 -57.3881 63.0522 -177.1291 178.2577 -61.302 58.5166 62.319 -177.2407 -57.422 12.8805 -166.5212 -166.7175 13.8808 -2.1581 177.6022 177.2635 -2.9761 -178.4853 3.6912 2.1058 -175.7177 -178.3919 0.7237 1.8457 -179.0386 0.0113 -179.3164 177.8586 -1.4691 0.2862 179.384 -178.8163 0.2815 -1.2369 179.6698 178.0901 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 226.1692999999999 AuxInfo=1/0/N:10,11,7,8,17,18,6,15,16,9,5,13,14,12,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,8.3,9.3,12.3,13.3,14.3,18.1/rA:41O1NNNCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s2;s2;s3s6;s7;s8;s1s3;s12;s4s13;s13;s14;s15;s16s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s3;s15;s16;s17;s18;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.225097 0.000000 2.277853 3.230593 0.000000 2.762130 6.729701 4.168647 0.000000 4.465606 1.500525 2.984992 5.822285 0.000000 3.516700 2.517570 2.513661 5.424381 1.538703 0.000000 6.173491 1.502202 4.137611 7.193343 2.472060 3.828423 0.000000 6.223615 1.501712 4.328242 8.020909 2.478323 3.102853 2.478057 0.000000 2.784603 2.925064 1.481611 5.131378 2.585390 1.538756 4.236550 3.585534 0.000000 5.751602 2.485705 3.786500 6.348452 3.101186 4.309168 1.529876 3.795782 4.414456 0.000000 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2.519057 6.053656 1.550480 0.000000 6.178295 1.496218 4.048383 7.517992 2.466159 3.874439 0.000000 6.058757 1.495389 3.890870 8.082585 2.482242 3.080614 2.462718 0.000000 2.830313 2.958445 1.466515 5.266110 2.604416 1.553786 4.348086 3.431865 0.000000 5.902335 2.551373 4.040629 6.716302 3.115863 4.467784 1.540111 3.845629 4.776563 0.000000 6.651224 2.532211 4.408777 8.567989 3.833302 4.309929 3.148784 1.540729 4.175404 4.395160 0.000000 1.292900 4.250830 1.379328 2.902973 3.994715 3.521624 5.141628 5.261557 2.501405 4.790537 5.737658 0.000000 2.442741 4.889234 2.460569 2.461353 4.869719 4.767875 5.421892 6.044307 3.843661 4.699566 6.330241 1.495398 0.000000 2.917010 6.225510 3.767335 1.380415 6.040719 5.881217 6.672013 7.436687 5.036322 5.772775 7.773154 2.543715 1.445908 0.000000 3.720454 4.633103 2.900917 3.737104 5.014070 5.244078 4.894559 5.763026 4.356228 4.087253 5.793728 2.550377 1.422988 2.465203 0.000000 4.344838 7.078739 4.923967 2.439655 7.048355 7.098565 7.278849 8.339036 6.291871 6.176380 8.549393 3.845065 2.474816 1.432278 2.810631 0.000000 4.912844 5.740762 4.299813 4.244525 6.198903 6.579244 5.715843 6.895289 5.757627 4.672001 6.807909 3.849994 2.477640 2.864558 1.406121 2.449664 0.000000 5.153172 6.876362 5.135541 3.723887 7.115993 7.393369 6.869831 8.109162 6.589588 5.703553 8.138014 4.347484 2.852355 2.469489 2.433868 1.401791 1.420142 0.000000 5.586621 2.168886 4.006128 7.410654 1.119488 2.189068 2.774307 2.771001 3.539671 3.594028 4.271406 5.057158 5.932258 7.042635 6.071416 8.028642 7.199597 8.096772 0.000000 4.313471 2.100998 2.833541 5.788792 1.103949 2.162532 2.607665 3.409119 2.993387 2.663707 4.611406 3.635931 4.305474 5.342778 4.504390 6.276486 5.592224 6.382663 1.783653 0.000000 3.566965 3.453165 2.957020 5.705686 2.153811 1.106457 4.583512 4.128249 2.186686 4.936482 5.399159 3.582235 4.847683 5.745552 5.555328 7.010018 6.852660 7.481928 2.579505 2.338156 0.000000 4.628374 3.039662 3.428107 7.033434 2.208312 1.107491 4.392100 3.028891 2.171862 5.252136 4.290448 4.477212 5.782011 6.913342 6.223010 8.155202 7.575012 8.438843 2.435562 3.069777 1.773360 0.000000 6.903818 2.157836 4.884305 8.278253 2.679082 4.184265 1.120121 2.824026 4.985288 2.185436 3.745999 5.970937 6.334486 7.520385 5.907987 8.145857 6.706296 7.790402 2.511863 2.875705 4.791098 4.556399 0.000000 6.855252 2.110075 4.613293 8.180239 3.397724 4.667146 1.104749 2.552752 4.935966 2.159382 2.690482 5.745234 5.923989 7.226692 5.182847 7.736130 5.895656 7.163255 3.706466 3.655185 5.494602 5.075793 1.783923 0.000000 6.990513 2.162313 4.877294 8.984532 2.895321 3.689209 2.639824 1.119030 4.360731 4.159729 2.191542 6.226222 6.993490 8.353556 6.695556 9.226779 7.766071 8.972716 2.742107 3.827319 4.632111 3.477908 2.553471 2.698621 0.000000 5.708220 2.115486 3.756579 7.971012 2.557111 2.568800 3.390005 1.104060 2.908238 4.655770 2.160815 5.112298 6.122877 7.486047 6.064688 8.529390 7.314945 8.457509 2.851844 3.603948 3.639761 2.224612 3.699228 3.623879 1.779927 0.000000 3.685389 2.940905 2.093275 6.094761 3.040926 2.188711 4.390329 2.967441 1.106816 5.060330 3.427842 3.252624 4.455416 5.747433 4.719067 6.927754 6.096686 7.074326 3.903307 3.665634 3.072529 2.390544 5.073414 4.755869 3.976441 2.350154 0.000000 2.372218 4.048782 2.085244 4.993243 3.518866 2.192893 5.426972 4.453317 1.102588 5.766243 5.158077 2.568102 4.045682 5.032049 4.831512 6.391177 6.224912 6.888123 4.359475 3.806692 2.400500 2.625087 6.029301 6.036710 5.347651 3.789543 1.790839 0.000000 6.933809 3.488870 5.118541 7.527555 4.101745 5.522186 2.178000 4.618421 5.876630 1.105613 5.034883 5.804386 5.548041 6.519231 4.794025 6.727904 5.111402 6.103904 4.404940 3.652308 5.968179 6.258352 2.513187 2.465784 4.760038 5.531283 6.117629 6.871593 0.000000 5.518363 2.893754 3.965599 6.226055 2.894821 4.199880 2.214825 4.317357 4.680527 1.104143 5.130547 4.541934 4.513824 5.432118 4.197770 5.908566 4.827605 5.646452 3.314446 2.117992 4.429015 5.074035 2.558577 3.102062 4.607691 4.956452 5.188613 5.565926 1.779294 0.000000 5.413566 2.810250 3.572852 6.078788 3.524543 4.624091 2.193751 4.093296 4.565597 1.104351 4.370905 4.199496 3.896962 5.009006 3.088739 5.339154 3.638076 4.766632 4.252952 3.062254 5.130989 5.484985 3.112788 2.529870 4.646751 4.840827 4.812506 5.512196 1.787653 1.785848 0.000000 5.996607 2.778737 3.823059 7.879066 4.027423 4.261323 3.579856 2.184650 3.731664 4.551354 1.104486 5.073115 5.629441 7.072370 5.094957 7.852661 6.138455 7.460219 4.702569 4.696859 5.335331 4.371668 4.389134 3.203768 3.110075 2.515357 2.902696 4.643398 5.288654 5.259480 4.267133 0.000000 7.263734 2.853278 4.960407 8.939773 4.299571 5.061133 2.916823 2.210585 4.980469 4.080682 1.104503 6.227108 6.595024 8.016991 5.851807 8.633490 6.685543 8.060908 4.688394 4.922913 6.105345 5.163790 3.519653 2.115656 2.569837 3.100445 4.345698 6.015079 4.508310 4.979377 4.075216 1.786451 0.000000 7.433871 3.480650 5.281606 9.486625 4.632052 4.939986 4.119166 2.185657 4.834542 5.449638 1.105720 6.617021 7.301394 8.745716 6.808849 9.562024 7.834542 9.168592 4.927876 5.519620 6.040710 4.688116 4.549197 3.622233 2.521745 2.483981 3.954343 5.718977 6.042944 6.168548 5.470960 1.793201 1.781837 0.000000 3.251518 2.313679 1.026379 4.832750 2.656563 2.816167 3.188452 3.366649 2.100482 3.162489 3.776036 2.119579 2.678156 4.084514 2.608326 5.024393 3.930760 4.966452 3.765440 2.576479 3.429325 3.705361 4.129515 3.672293 4.339308 3.519087 2.420210 2.974921 4.216467 3.288296 2.639502 3.256434 4.158757 4.759351 0.000000 4.036379 3.854170 2.581085 4.633052 4.498306 4.816289 4.151542 4.855811 3.925609 3.596215 4.748616 2.768923 2.182002 3.460921 1.096793 3.906583 2.154353 3.420690 5.555423 4.185525 5.331150 5.704020 5.228896 4.304216 5.807757 5.223690 4.079993 4.579889 4.348013 3.942109 2.574933 4.043115 4.787478 5.758696 2.007741 0.000000 5.010985 8.099868 5.891266 2.664297 7.973884 7.976604 8.285694 9.382318 7.204877 7.132064 9.633969 4.721548 3.465088 2.181996 3.907760 1.097159 3.444489 2.170939 8.920283 7.154388 7.783501 9.035984 9.109873 8.778393 10.256194 9.543939 7.893182 7.207207 7.637224 6.783470 6.343711 8.937497 9.724727 10.644750 6.061007 5.003561 0.000000 5.866328 5.930569 4.946161 5.338430 6.605614 7.142820 5.712607 6.998453 6.360379 4.684464 6.731000 4.726054 3.465846 3.958721 2.176566 3.442083 1.094446 2.190158 7.563431 6.067040 7.531682 8.089749 6.715114 5.705061 7.819133 7.543934 6.560635 6.941212 4.941538 5.047400 3.628056 6.103696 6.448097 7.740726 4.397288 2.481489 4.349771 0.000000 6.227850 7.785670 6.206601 4.600994 8.081486 8.441524 7.640618 9.019642 7.666383 6.393506 8.981429 5.443663 3.948608 3.457305 3.430059 2.163518 2.185413 1.096274 9.030362 7.320195 8.530607 9.490347 8.539912 7.868042 9.849647 9.432576 8.124543 7.982843 6.639202 6.373426 5.473264 8.321924 8.810504 10.014016 5.977743 4.327046 2.492611 2.525586 0.000000 1.806555 6.570848 3.807780 1.032399 6.015518 5.390592 7.350195 7.642698 4.587784 6.736427 8.203391 2.471397 2.607772 2.059036 4.015085 3.350564 4.801626 4.523883 6.939952 5.446759 4.995030 6.302579 8.075718 8.050705 8.548157 7.406123 5.450292 4.165819 7.644508 6.232225 6.172273 7.525263 8.689400 9.060702 4.548710 4.736026 3.685731 5.878916 5.479012 0.000000 3.566057 7.883708 5.277045 1.016433 7.399874 6.995817 8.426861 9.079874 6.257074 7.540132 9.572524 3.918863 3.384319 2.088498 4.551189 2.643201 4.831229 4.038123 8.304112 6.667067 6.573170 7.971339 9.161560 9.100231 9.965105 8.973734 7.098733 5.935201 8.289574 7.002433 6.911297 8.882217 9.920406 10.498570 5.827970 5.517035 2.429583 5.909553 4.739400 1.799635 0.000000 0.6346756 0.2344561 0.1955533 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= 223 223 223 223 223 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 11935 NPrTT= 59787 LenC2= 10789 LenP2D= 34372. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 6.45D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 224 224 224 224 224 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -785.326570524660 -785.374052523223 -0.047481998563 -785.599691030846 -0.225638507623 -784.455004317080 1.144686713766 -785.596487966739 -1.141483649658 -785.723757532213 -0.127269565475 -785.726579003579 -0.002821471366 -785.726994012603 -0.000415009024 -785.727092427209 -0.000098414606 -785.727094766814 -0.000002339605 -785.727264580955 -0.000169814141 -785.727264666093 -0.000000085138 -785.727265014732 -0.000000348638 -785.727265292954 -0.000000278222 -785.727265337809 -0.000000044855 -785.727265339547 -0.000000001738 -785.727265339658 -0.000000000111 -785.727265339683 -0.000000000025 -785.727265340 18 7.821573144157e+02 -4.527054031978e+03 1.610173303745e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022726. IVT= 174572 IEndB= 174572 NGot= 939524096 MDV= 610349799 LenX= 610349799 LenY= 610298282 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.70972006e-01 8.48398790e-01 2.42251906e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.014039743 -0.047880742 0.047416034 0.009719253 0.007473854 0.011622863 0.005455029 -0.004251929 0.004857989 0.003054771 -0.009360543 -0.002496947 -0.007586282 0.002791928 -0.005719148 0.000111725 -0.003071368 0.009282757 -0.001081100 -0.006741201 -0.008771273 -0.008994052 -0.006960465 -0.001946643 -0.002204745 -0.006427846 -0.009980580 -0.000867781 0.003257998 -0.000632665 0.001158437 -0.001869156 -0.002684440 0.019576811 0.038209080 -0.041488540 0.003538780 -0.001227331 0.000539373 -0.004948136 -0.000350651 0.015867411 0.009521031 -0.001691057 -0.004764237 0.002744584 -0.005194657 0.006551033 -0.003044653 0.006435197 -0.009599091 -0.006209260 0.008065286 -0.008768207 0.003620082 0.001545772 0.001253126 0.004799315 -0.003870762 -0.001247725 0.000620073 0.000230129 -0.001276393 0.000160421 -0.001412300 -0.000281742 0.001775674 -0.000015537 0.004104575 -0.003518002 -0.001345088 0.004535281 0.001021505 0.003291997 0.002684382 -0.001109539 0.004635784 -0.002203964 -0.003455492 0.001294901 0.004906151 0.000238423 0.008284613 -0.002495634 -0.000223179 0.006793729 -0.001214053 -0.002915711 0.001114012 0.004064905 -0.000075363 -0.003170895 -0.004707403 -0.003616948 -0.002699833 0.000301539 0.002208857 0.004685270 -0.002489264 0.006902136 -0.002955830 -0.000927432 -0.001831016 0.001501414 -0.002450858 0.001819319 -0.001711237 -0.001521655 -0.004382913 0.001282230 0.005224971 0.000232315 0.002077673 -0.005850153 -0.002829140 0.002204639 -0.000670071 0.004503175 0.000157163 -0.004568772 -0.009848660 0.006875756 0.005544501 0.047880742 0.009464622 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -785.739796959131 -785.739809661646 -0.000012702515 -785.739809387854 0.000000273792 -785.739809714908 -0.000000327054 -785.739809722838 -0.000000007931 -785.739809726453 -0.000000003614 -785.739809726633 -0.000000000181 -785.739809726659 -0.000000000026 -785.739809727 8 7.816570609311e+02 -4.531911376075e+03 1.612913209908e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022726. IVT= 174572 IEndB= 174572 NGot= 939524096 MDV= 610349799 LenX= 610349799 LenY= 610298282 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.718007 -14.004271 -13.998244 -13.985521 -9.987779 -9.946554 -9.924052 -9.923257 -9.921269 -9.921180 -9.903990 -9.902111 -9.901174 -9.897736 -9.893638 -9.889699 -9.889150 -9.887018 -0.926759 -0.842657 -0.829045 -0.821739 -0.752584 -0.705545 -0.691430 -0.679060 -0.655091 -0.649570 -0.611720 -0.568937 -0.564134 -0.550313 -0.533382 -0.517275 -0.501854 -0.476040 -0.459196 -0.440423 -0.433751 -0.428954 -0.416870 -0.407201 -0.396448 -0.392063 -0.389936 -0.378755 -0.369153 -0.368767 -0.358046 -0.343019 -0.336311 -0.336155 -0.330403 -0.323766 -0.317370 -0.315461 -0.313464 -0.303751 -0.302465 -0.296848 -0.290248 -0.281868 -0.264363 -0.218180 -0.201452 -0.193703 -0.176561 -0.163840 -0.055479 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2.882699 2.861714 2.962796 2.981971 2.883136 2.898792 2.883561 2.776065 2.807114 2.656798 2.747655 2.800757 2.753746 2.609105 2.613380 2.641364 2.700313 2.772941 2.815284 2.769743 2.681880 2.777968 2.656974 2.727542 2.792352 2.797762 2.844829 2.908678 2.761028 2.989081 3.134683 3.333914 3.342210 3.489845 3.699154 5.166708 57.413051 57.403108 57.406329 57.412072 57.411552 57.403744 57.401417 57.398494 57.382477 57.383163 57.378668 57.395536 57.395417 57.381025 80.073012 80.071869 80.071248 105.843893 7.816570609311D+02 PT5324.800S Thu Nov 9 22:42:57 2017 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 O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.293613 -0.135618 -0.389121 -0.659871 -0.365895 -0.437423 -0.302822 -0.318522 -0.362860 -0.690690 -0.694217 0.172823 0.146485 0.250968 -0.364045 -0.396930 -0.282900 -0.206741 0.203266 0.217704 0.240977 0.203633 0.192230 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31.52489 31.54926 41.58368 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.71801 -14.00427 -13.99824 -13.98552 -9.98778 -9.94655 -9.92405 -9.92326 -9.92127 -9.92118 -9.90399 -9.90211 -9.90117 -9.89774 -9.89364 -9.88970 -9.88915 -9.88702 -0.92676 -0.84266 -0.82905 -0.82174 -0.75258 -0.70554 -0.69143 -0.67906 -0.65509 -0.64957 -0.61172 -0.56894 -0.56413 -0.55031 -0.53338 -0.51728 -0.50185 -0.47604 -0.45920 -0.44042 -0.43375 -0.42895 -0.41687 -0.40720 -0.39645 -0.39206 -0.38994 -0.37876 -0.36915 -0.36877 -0.35805 -0.34302 -0.33631 -0.33615 -0.33040 -0.32377 -0.31737 -0.31546 -0.31346 -0.30375 -0.30247 -0.29685 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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 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 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13247 0.85929 0.96050 0.88022 1.27519 1.07321 1.04168 0.45838 0.35309 0.33003 1.15948 0.83082 0.83164 0.78583 1.09916 0.93210 0.95374 0.31933 0.10577 0.13278 1.15914 0.83114 0.82227 0.72335 0.96259 1.05081 1.10373 0.08894 0.28370 0.36027 1.15907 0.83131 0.81627 0.76948 1.02225 1.08880 1.03756 0.26619 0.38082 0.31565 1.17435 0.81418 0.73072 0.62824 0.93808 0.89964 0.78368 0.21530 0.12094 0.05093 1.17431 0.81421 0.72493 0.62223 0.89322 0.86143 0.90065 0.16599 0.08845 0.20590 1.17435 0.81422 0.73317 0.61263 0.89791 0.78634 0.93638 0.12727 0.04597 0.16532 1.17435 0.81423 0.73238 0.62219 0.83864 0.90275 0.88148 0.11973 0.15431 0.07352 1.17430 0.81427 0.73093 0.63251 0.84638 0.87848 0.91374 0.07858 0.14566 0.15660 1.17424 0.81433 0.72387 0.69876 0.88115 0.90504 0.92403 0.14276 0.19663 0.23582 1.17425 0.81434 0.72626 0.68030 0.92399 0.91799 0.86403 0.22984 0.22926 0.12548 1.17453 0.81399 0.78728 0.24082 0.86860 0.81743 0.80197 0.05794 0.11676 0.12153 1.17425 0.81396 0.74179 0.47688 0.87941 0.86334 0.88893 -0.07350 0.12324 -0.01308 1.17445 0.81393 0.76742 0.35681 0.91098 0.82529 0.81444 -0.08231 0.06478 0.04248 1.17439 0.81400 0.75281 0.55019 0.91054 0.82825 0.86970 0.15939 0.16150 0.08797 1.17432 0.81415 0.74628 0.52763 0.89926 0.85166 0.88199 0.16332 0.17443 0.16608 1.17435 0.81420 0.74691 0.52311 0.88687 0.84964 0.88833 0.02975 0.19741 0.19272 1.17444 0.81415 0.75867 0.51568 0.90195 0.83077 0.86322 0.08339 0.18442 0.07944 0.51200 0.29220 0.51758 0.25455 0.51251 0.25024 0.51480 0.27789 0.51162 0.30736 0.51794 0.27679 0.51232 0.29798 0.51957 0.25726 0.51680 0.27003 0.50800 0.23495 0.50912 0.27462 0.51222 0.26760 0.51060 0.26021 0.50917 0.26469 0.51256 0.27615 0.50916 0.27743 0.48287 0.16859 0.51833 0.27874 0.51522 0.27002 0.51637 0.25745 0.51645 0.26207 0.46182 0.15922 0.49757 0.21140 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 O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.364053 -0.150654 -0.385941 -0.687391 -0.356066 -0.451324 -0.293567 -0.313568 -0.371452 -0.696625 -0.685748 0.199150 0.124784 0.311741 -0.308732 -0.399111 -0.303297 -0.206127 0.195800 0.227869 0.237255 0.207311 0.181027 0.205275 0.189700 0.223169 0.213165 0.257054 0.216259 0.220174 0.229185 0.226137 0.211297 0.213410 0.348548 0.202933 0.214763 0.226180 0.221476 0.378964 0.291031 0.00000 1.06401894e+00 7.92303259e-01 -1.97936918e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7045 2.0138 -0.5031 3.4092 -90.4328 -112.8463 -108.5668 -4.1106 -3.9760 -0.7237 13.5158 -8.8977 -4.6182 -4.1106 -3.9760 -0.7237 -128.0550 -18.1815 -19.1640 -14.7908 -2.5768 23.6481 -35.0759 -0.5120 -20.0974 5.9867 -4978.8413 -1359.4372 -1107.2514 2.6105 -54.1916 62.7943 262.3842 105.9648 245.9466 -1098.3219 -1022.9218 -404.6995 36.6986 66.0847 21.8514 0 -785.7398097 8.336E-9 2.984E-5 10.0486943,-6.6152019,-3.4334925,-3.0561662,-2.9560835,-0.5380368 C01 [X(C14H23N3O1)] 1.0640189 0.7923033 -0.1979369 @ 0.000033757 0.000092106 -0.000066474 -0.000040352 0.000030917 0.000034050 -0.000014883 -0.000041881 0.000008182 0.000062768 -0.000012948 -0.000022247 -0.000044072 -0.000015878 0.000035533 -0.000029470 -0.000025858 -0.000022238 0.000004351 0.000038151 -0.000049664 0.000060854 -0.000065342 -0.000044421 0.000016325 0.000005256 -0.000001619 0.000014338 -0.000028484 0.000005995 -0.000019436 0.000010141 0.000009370 -0.000008922 -0.000158716 0.000107867 -0.000021573 0.000062957 -0.000035751 0.000001022 0.000001392 -0.000015301 -0.000002556 0.000028702 -0.000009658 0.000018701 0.000006815 -0.000029764 0.000036906 -0.000016920 0.000027671 -0.000042882 0.000011278 0.000028506 0.000025039 -0.000002666 -0.000015927 0.000013338 -0.000028199 -0.000020898 0.000008355 -0.000007601 -0.000003687 0.000007824 -0.000011450 0.000020265 0.000019676 -0.000011189 0.000034040 -0.000006354 -0.000004271 0.000013730 0.000000955 0.000021484 0.000013928 -0.000014808 0.000011814 -0.000013062 -0.000012322 0.000011751 0.000001850 -0.000025594 0.000004670 -0.000020654 0.000019150 0.000005496 0.000001611 -0.000000528 0.000018200 0.000017233 -0.000001427 -0.000006339 -0.000001803 -0.000018347 -0.000007533 0.000005689 0.000013781 0.000015367 -0.000001120 0.000009240 -0.000002937 0.000009561 0.000002269 0.000018560 0.000007336 -0.000002258 -0.000004305 -0.000005872 -0.000012755 0.000004739 0.000019920 0.000002350 0.000012918 -0.000003802 0.000003946 0.000009873 -0.000002923 -0.000039272 0.000019451 -0.000013862 -0.000017136 0.000010484 -0.000001594 226.1692999999999 AuxInfo=1/0/N:10,11,7,8,17,18,6,15,16,9,5,13,14,12,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,8.3,9.3,12.3,13.3,14.3,18.1/rA:41O1NNNCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s2;s2;s3s6;s7;s8;s1s3;s12;s4s13;s13;s14;s15;s16s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s3;s15;s16;s17;s18;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000208615 EM64L-G09RevD.01 9-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C14H23N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.1692999999999 0 1 AuxInfo=1/0/N:10,11,7,8,17,18,6,15,16,9,5,13,14,12,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,8.3,9.3,12.3,13.3,14.3,18.1/rA:41O1NNNCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s2;s2;s3s6;s7;s8;s1s3;s12;s4s13;s13;s14;s15;s16s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s3;s15;s16;s17;s18;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16752.inp" -scrdir="/scratch/" chk=000208615-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 000208615 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000191 0.000068 0.129265 0.027016 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.830368e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1351.6012929897 226 524 226 68 68 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 41 41 41 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 0 226.1692999999999 AuxInfo=1/0/N:10,11,7,8,17,18,6,15,16,9,5,13,14,12,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,8.3,9.3,12.3,13.3,14.3,18.1/rA:41O1NNNCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s2;s2;s3s6;s7;s8;s1s3;s12;s4s13;s13;s14;s15;s16s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s3;s15;s16;s17;s18;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.159941 0.000000 2.316403 2.979359 0.000000 2.635840 6.914316 4.263573 0.000000 4.625044 1.495646 2.902471 6.469777 0.000000 3.788159 2.564247 2.519057 6.053656 1.550480 0.000000 6.178295 1.496218 4.048384 7.517993 2.466159 3.874439 0.000000 6.058757 1.495389 3.890871 8.082585 2.482242 3.080614 2.462718 0.000000 2.830313 2.958445 1.466515 5.266111 2.604416 1.553786 4.348086 3.431865 0.000000 5.902334 2.551373 4.040629 6.716303 3.115862 4.467784 1.540111 3.845630 4.776563 0.000000 6.651224 2.532211 4.408778 8.567990 3.833301 4.309929 3.148784 1.540729 4.175404 4.395160 0.000000 1.292900 4.250830 1.379327 2.902973 3.994715 3.521624 5.141628 5.261557 2.501405 4.790536 5.737658 0.000000 2.442741 4.889235 2.460568 2.461353 4.869719 4.767875 5.421892 6.044307 3.843661 4.699566 6.330242 1.495398 0.000000 2.917010 6.225511 3.767335 1.380415 6.040719 5.881218 6.672014 7.436688 5.036322 5.772776 7.773155 2.543715 1.445909 0.000000 3.720454 4.633103 2.900916 3.737105 5.014069 5.244078 4.894559 5.763026 4.356228 4.087253 5.793728 2.550376 1.422988 2.465203 0.000000 4.344838 7.078740 4.923967 2.439655 7.048355 7.098565 7.278850 8.339036 6.291872 6.176380 8.549394 3.845065 2.474816 1.432278 2.810632 0.000000 4.912844 5.740762 4.299813 4.244525 6.198903 6.579245 5.715844 6.895289 5.757627 4.672002 6.807910 3.849994 2.477640 2.864558 1.406121 2.449664 0.000000 5.153171 6.876362 5.135540 3.723887 7.115992 7.393368 6.869831 8.109162 6.589588 5.703553 8.138014 4.347484 2.852354 2.469488 2.433868 1.401790 1.420141 0.000000 5.586621 2.168886 4.006128 7.410654 1.119488 2.189068 2.774308 2.771002 3.539671 3.594028 4.271406 5.057157 5.932258 7.042636 6.071416 8.028642 7.199598 8.096772 0.000000 4.313471 2.100999 2.833542 5.788793 1.103949 2.162532 2.607665 3.409119 2.993387 2.663707 4.611407 3.635932 4.305474 5.342778 4.504390 6.276487 5.592224 6.382662 1.783653 0.000000 3.566965 3.453165 2.957020 5.705686 2.153811 1.106457 4.583512 4.128249 2.186686 4.936482 5.399159 3.582235 4.847684 5.745553 5.555328 7.010019 6.852661 7.481928 2.579504 2.338156 0.000000 4.628374 3.039662 3.428107 7.033435 2.208312 1.107491 4.392100 3.028890 2.171862 5.252136 4.290448 4.477212 5.782011 6.913343 6.223010 8.155202 7.575012 8.438843 2.435562 3.069777 1.773360 0.000000 6.903818 2.157836 4.884304 8.278253 2.679081 4.184265 1.120121 2.824026 4.985287 2.185436 3.745999 5.970936 6.334486 7.520385 5.907986 8.145857 6.706297 7.790402 2.511863 2.875704 4.791098 4.556398 0.000000 6.855252 2.110075 4.613293 8.180240 3.397723 4.667146 1.104749 2.552752 4.935965 2.159382 2.690482 5.745234 5.923989 7.226693 5.182847 7.736131 5.895657 7.163255 3.706466 3.655185 5.494602 5.075792 1.783922 0.000000 6.990513 2.162313 4.877295 8.984532 2.895321 3.689209 2.639824 1.119030 4.360731 4.159729 2.191542 6.226222 6.993491 8.353556 6.695556 9.226780 7.766072 8.972716 2.742108 3.827319 4.632111 3.477908 2.553471 2.698620 0.000000 5.708221 2.115486 3.756580 7.971013 2.557112 2.568801 3.390006 1.104060 2.908238 4.655770 2.160814 5.112298 6.122877 7.486048 6.064688 8.529390 7.314946 8.457509 2.851845 3.603949 3.639762 2.224613 3.699228 3.623879 1.779928 0.000000 3.685390 2.940906 2.093276 6.094761 3.040927 2.188712 4.390330 2.967441 1.106817 5.060330 3.427842 3.252624 4.455416 5.747434 4.719067 6.927754 6.096687 7.074326 3.903307 3.665635 3.072530 2.390545 5.073414 4.755869 3.976442 2.350154 0.000000 2.372217 4.048783 2.085244 4.993243 3.518867 2.192894 5.426973 4.453318 1.102589 5.766243 5.158078 2.568102 4.045682 5.032049 4.831512 6.391177 6.224913 6.888123 4.359475 3.806692 2.400501 2.625088 6.029301 6.036710 5.347652 3.789543 1.790840 0.000000 6.933809 3.488870 5.118542 7.527556 4.101745 5.522187 2.178000 4.618421 5.876630 1.105613 5.034883 5.804387 5.548042 6.519231 4.794026 6.727905 5.111403 6.103904 4.404941 3.652309 5.968179 6.258352 2.513187 2.465784 4.760038 5.531283 6.117629 6.871594 0.000000 5.518363 2.893754 3.965599 6.226056 2.894821 4.199880 2.214825 4.317357 4.680527 1.104142 5.130547 4.541934 4.513824 5.432119 4.197770 5.908566 4.827606 5.646452 3.314447 2.117993 4.429016 5.074035 2.558576 3.102062 4.607691 4.956452 5.188614 5.565926 1.779294 0.000000 5.413566 2.810250 3.572851 6.078788 3.524542 4.624091 2.193751 4.093295 4.565597 1.104351 4.370905 4.199495 3.896962 5.009007 3.088739 5.339155 3.638077 4.766632 4.252952 3.062254 5.130989 5.484985 3.112787 2.529870 4.646751 4.840827 4.812506 5.512196 1.787653 1.785848 0.000000 5.996607 2.778737 3.823060 7.879066 4.027423 4.261324 3.579856 2.184650 3.731665 4.551354 1.104487 5.073115 5.629441 7.072371 5.094957 7.852662 6.138455 7.460219 4.702569 4.696860 5.335332 4.371669 4.389133 3.203768 3.110075 2.515357 2.902696 4.643399 5.288654 5.259481 4.267132 0.000000 7.263734 2.853278 4.960407 8.939773 4.299571 5.061134 2.916823 2.210586 4.980469 4.080682 1.104503 6.227108 6.595023 8.016991 5.851806 8.633490 6.685543 8.060907 4.688395 4.922913 6.105345 5.163790 3.519653 2.115656 2.569838 3.100445 4.345698 6.015079 4.508309 4.979376 4.075215 1.786451 0.000000 7.433871 3.480650 5.281606 9.486625 4.632052 4.939987 4.119166 2.185657 4.834542 5.449638 1.105720 6.617021 7.301394 8.745717 6.808849 9.562024 7.834542 9.168592 4.927877 5.519620 6.040710 4.688116 4.549197 3.622233 2.521745 2.483981 3.954343 5.718977 6.042944 6.168548 5.470959 1.793200 1.781837 0.000000 3.251517 2.313679 1.026379 4.832750 2.656563 2.816168 3.188453 3.366650 2.100482 3.162489 3.776036 2.119578 2.678155 4.084514 2.608326 5.024393 3.930760 4.966452 3.765440 2.576480 3.429326 3.705361 4.129515 3.672293 4.339308 3.519088 2.420211 2.974921 4.216468 3.288297 2.639502 3.256434 4.158757 4.759351 0.000000 4.036379 3.854170 2.581085 4.633052 4.498306 4.816289 4.151542 4.855812 3.925609 3.596214 4.748617 2.768923 2.182002 3.460921 1.096793 3.906583 2.154353 3.420689 5.555423 4.185525 5.331150 5.704020 5.228896 4.304216 5.807758 5.223690 4.079993 4.579889 4.348013 3.942109 2.574932 4.043116 4.787478 5.758696 2.007741 0.000000 5.010985 8.099868 5.891265 2.664296 7.973884 7.976604 8.285694 9.382318 7.204876 7.132064 9.633970 4.721548 3.465088 2.181996 3.907760 1.097158 3.444488 2.170938 8.920283 7.154388 7.783502 9.035984 9.109873 8.778393 10.256194 9.543939 7.893182 7.207207 7.637224 6.783470 6.343710 8.937497 9.724726 10.644750 6.061007 5.003560 0.000000 5.866327 5.930568 4.946160 5.338429 6.605613 7.142820 5.712606 6.998453 6.360378 4.684464 6.730999 4.726053 3.465845 3.958721 2.176565 3.442083 1.094445 2.190158 7.563431 6.067040 7.531681 8.089749 6.715113 5.705061 7.819133 7.543933 6.560634 6.941211 4.941538 5.047400 3.628056 6.103695 6.448096 7.740725 4.397287 2.481488 4.349771 0.000000 6.227850 7.785670 6.206600 4.600993 8.081485 8.441523 7.640618 9.019642 7.666383 6.393506 8.981429 5.443663 3.948608 3.457305 3.430059 2.163518 2.185413 1.096275 9.030362 7.320195 8.530607 9.490347 8.539911 7.868042 9.849648 9.432576 8.124543 7.982842 6.639202 6.373426 5.473264 8.321924 8.810503 10.014016 5.977742 4.327045 2.492611 2.525586 0.000000 1.806555 6.570848 3.807779 1.032399 6.015517 5.390591 7.350195 7.642698 4.587783 6.736427 8.203391 2.471397 2.607772 2.059036 4.015085 3.350565 4.801626 4.523883 6.939952 5.446759 4.995030 6.302578 8.075717 8.050705 8.548157 7.406122 5.450292 4.165818 7.644508 6.232225 6.172273 7.525263 8.689400 9.060702 4.548710 4.736026 3.685732 5.878916 5.479012 0.000000 3.566057 7.883708 5.277045 1.016433 7.399874 6.995816 8.426861 9.079874 6.257074 7.540132 9.572524 3.918863 3.384319 2.088498 4.551189 2.643202 4.831229 4.038123 8.304112 6.667067 6.573170 7.971339 9.161560 9.100231 9.965105 8.973734 7.098733 5.935200 8.289574 7.002433 6.911297 8.882218 9.920406 10.498570 5.827970 5.517035 2.429583 5.909553 4.739400 1.799635 0.000000 C14H23N3O 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 0 226.1692999999999 AuxInfo=1/0/N:10,11,7,8,17,18,6,15,16,9,5,13,14,12,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,8.3,9.3,12.3,13.3,14.3,18.1/rA:41O1NNNCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s2;s2;s3s6;s7;s8;s1s3;s12;s4s13;s13;s14;s15;s16s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s3;s15;s16;s17;s18;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6346757 0.2344561 0.1955533 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= 11935 NPrTT= 59787 LenC2= 10789 LenP2D= 34372. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 6.45D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 224 224 224 224 224 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -785.355419875798 -785.485634178560 -0.130214302762 -785.572565182653 -0.086931004093 -784.815034473310 0.757530709343 -785.668546846334 -0.853512373024 -785.727396661743 -0.058849815409 -785.739068828536 -0.011672166794 -785.739573121034 -0.000504292497 -785.739697671990 -0.000124550956 -785.739703619470 -0.000005947481 -785.739770707575 -0.000067088105 -785.739770164572 0.000000543003 -785.739771177743 -0.000001013171 -785.739771398999 -0.000000221256 -785.739771460957 -0.000000061958 -785.739771463057 -0.000000002101 -785.739771463175 -0.000000000118 -785.739771463217 -0.000000000041 -785.739771463 18 7.816573705086e+02 -4.531911840513e+03 1.612913405552e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023106. IVT= 174952 IEndB= 174952 NGot= 939524096 MDV= 610349419 LenX= 610349419 LenY= 610297902 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= 25651 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523456 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334860098. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.07D-14 1.00D-09 XBig12= 4.00D+02 1.38D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.07D-14 1.00D-09 XBig12= 1.11D+02 1.73D+00. 123 vectors produced by pass 2 Test12= 1.07D-14 1.00D-09 XBig12= 3.65D-01 6.40D-02. 123 vectors produced by pass 3 Test12= 1.07D-14 1.00D-09 XBig12= 9.05D-05 9.27D-04. 60 vectors produced by pass 4 Test12= 1.07D-14 1.00D-09 XBig12= 1.26D-08 1.36D-05. 3 vectors produced by pass 5 Test12= 1.07D-14 1.00D-09 XBig12= 1.43D-12 1.06D-07. 2 vectors produced by pass 6 Test12= 1.07D-14 1.00D-09 XBig12= 7.56D-16 2.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 557 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 227.306 8.431 195.825 -17.541 9.915 124.309 374.217 -3.774 388.167 -48.954 35.761 204.085 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3371.100S Thu Nov 9 22:57:08 2017 -18.71799 -14.00427 -13.99825 -13.98552 -9.98777 -9.94655 -9.92405 -9.92326 -9.92126 -9.92118 -9.90398 -9.90211 -9.90117 -9.89772 -9.89364 -9.88969 -9.88914 -9.88702 -0.92676 -0.84266 -0.82905 -0.82174 -0.75258 -0.70554 -0.69143 -0.67906 -0.65509 -0.64957 -0.61172 -0.56894 -0.56413 -0.55031 -0.53338 -0.51727 -0.50185 -0.47604 -0.45919 -0.44042 -0.43375 -0.42895 -0.41686 -0.40720 -0.39645 -0.39206 -0.38994 -0.37876 -0.36915 -0.36876 -0.35805 -0.34302 -0.33631 -0.33615 -0.33040 -0.32377 -0.31737 -0.31546 -0.31346 -0.30375 -0.30246 -0.29685 -0.29025 -0.28187 -0.26436 -0.21818 -0.20146 -0.19369 -0.17657 -0.16384 -0.05548 -0.01284 0.02662 0.06103 0.06776 0.07841 0.08816 0.09398 0.10005 0.10571 0.11314 0.11431 0.12473 0.12578 0.12874 0.13235 0.13750 0.14332 0.14634 0.14947 0.15331 0.16018 0.17085 0.17452 0.17534 0.17806 0.18427 0.19118 0.19257 0.19805 0.20544 0.21049 0.21680 0.22253 0.22509 0.23093 0.23726 0.24633 0.25739 0.26094 0.26465 0.27794 0.28232 0.28741 0.29319 0.29518 0.29796 0.30209 0.30791 0.32164 0.32713 0.34372 0.35028 0.35412 0.35752 0.36944 0.37454 0.37780 0.37935 0.38785 0.39546 0.40577 0.40813 0.41359 0.41540 0.42301 0.42773 0.43058 0.43845 0.44518 0.45494 0.45759 0.47130 0.47896 0.49380 0.49951 0.50450 0.50957 0.52531 0.54159 0.54490 0.56590 0.59680 0.60156 0.62401 0.63423 0.64619 0.66714 0.68727 0.71019 0.72359 0.74213 0.75235 0.77084 0.80900 0.83080 0.84481 0.87072 0.89019 0.89963 0.91316 0.92019 0.93348 0.94816 0.95446 0.96348 0.96976 0.98568 1.00154 1.00947 1.03704 1.03844 1.05772 1.06205 1.06851 1.08459 1.10743 1.11974 1.12689 1.13714 1.14869 1.15643 1.17221 1.17433 1.18522 1.19419 1.21425 1.22899 1.24434 1.26164 1.27858 1.32341 1.34617 1.38140 1.40471 1.43125 1.49657 1.52060 1.59873 1.72431 22.28784 22.48862 22.53084 22.54898 22.56248 22.58787 22.60549 22.60992 22.64198 22.65008 22.66705 22.68271 22.70321 22.78795 31.51805 31.52489 31.54926 41.58369 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 O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.364178 -0.150621 -0.386046 -0.687410 -0.355873 -0.451215 -0.293735 -0.313681 -0.371417 -0.696464 -0.685628 0.199462 0.124545 0.311794 -0.308686 -0.399051 -0.303215 -0.206153 0.195798 0.227787 0.237192 0.207262 0.181041 0.205273 0.189712 0.223178 0.213144 0.257047 0.216239 0.220141 0.229156 0.226104 0.211272 0.213398 0.348480 0.202933 0.214763 0.226156 0.221496 0.378968 0.291031 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 O N N N C C C C C C C C C C C C C C -0.364178 -0.150621 -0.037566 -0.017410 0.067712 -0.006760 0.092579 0.099209 0.098774 -0.030928 -0.034854 0.199462 0.124545 0.311794 -0.105753 -0.184288 -0.077060 0.015342 0.00000 -1.05744557e+00 7.11450581e-01 -4.17812967e-01 2.27305550e+02 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