Gaussian 09 GINC-KIMIK2072 CBGUSER 000053216 EM64L-G09RevD.01 17-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 314.1882999999998 0 1 AuxInfo=1/0/N:24,21,22,23,9,10,11,12,16,15,13,17,18,19,14,20,7,8,6,5,2,3,4,1/E:(2,3)(9,10)(12,13)(21,22)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,20.1/rA:49OOOOO1NNN2CCCCC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s6s9;s1s10;;s1s5s13;s13;s13;s2s16;s3s15;s4s17s18;s6s7s8;s2;s3;s4;s8;s9;s9;s10;s10;s11;s11;s12;s12;s6;s15;s16;s7;s7;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29042.inp" -scrdir="/scratch/" chk=000053216.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000053216 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 9 9 10 10 10 11 11 12 12 13 13 13 15 15 16 16 17 18 21 21 21 22 22 22 23 23 23 24 24 24 12 14 17 21 18 22 19 23 14 11 20 33 20 36 37 20 24 10 11 25 26 12 27 28 29 30 31 32 14 15 16 18 34 17 35 19 19 38 39 40 41 42 43 44 45 46 47 48 49 1.4209 1.362 1.3624 1.4262 1.3623 1.4263 1.3635 1.4257 1.2212 1.4436 1.385 1.0162 1.3795 1.0143 1.0138 1.3005 1.4571 1.5293 1.5266 1.0966 1.0966 1.5226 1.0961 1.0958 1.0959 1.0962 1.0954 1.0962 1.4848 1.3948 1.395 1.3948 1.084 1.3948 1.0848 1.3949 1.3948 1.0951 1.0954 1.0953 1.0951 1.0956 1.0954 1.0946 1.0946 1.0934 1.095 1.0949 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 12 17 18 19 11 11 20 20 20 36 20 10 10 10 11 11 25 9 9 9 12 12 27 6 6 6 9 9 29 1 1 1 10 10 31 14 14 15 1 1 5 13 13 18 13 13 17 2 2 16 3 3 15 4 4 17 6 6 7 2 2 2 38 38 39 3 3 3 41 41 42 4 4 4 44 44 45 8 8 8 47 47 48 1 2 3 4 6 6 6 7 7 7 8 9 9 9 9 9 9 10 10 10 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 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 14 21 22 23 20 33 33 36 37 37 24 11 25 26 25 26 26 12 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 5 13 13 18 34 34 17 35 35 16 19 19 15 19 19 17 18 18 7 8 8 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 116.0777 117.0196 117.0325 116.9903 124.7179 116.5842 118.6954 121.0974 122.2002 116.7023 117.3017 112.6202 109.4057 110.148 108.8204 108.7988 106.8738 111.5694 109.7659 109.7863 109.3005 108.8836 107.4385 110.9899 111.0966 108.6354 110.1889 109.395 106.4041 108.8633 107.5967 111.9309 110.3421 111.1922 106.8424 119.9992 120.0093 119.9913 125.954 110.7861 123.2599 120.0045 117.5847 122.4021 120.0069 116.8699 123.1225 119.438 120.5667 119.9953 119.417 120.5793 120.0037 120.0054 119.9963 119.9983 111.0029 122.1781 126.8191 107.0714 111.6409 111.658 106.8016 106.8107 112.4626 107.0561 111.6603 111.6935 106.753 106.7835 112.4897 110.6185 110.6216 108.2542 110.0424 108.6209 108.6171 111.4763 111.5409 108.9052 109.9772 107.3502 107.4098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 12 12 21 21 17 17 17 22 22 18 18 18 23 23 19 19 19 20 20 20 33 33 33 11 11 33 33 36 36 37 37 24 24 20 20 20 11 11 11 25 25 25 26 26 26 10 10 10 25 25 25 26 26 26 9 9 9 27 27 27 28 28 28 15 15 16 16 14 14 16 16 14 14 15 15 13 13 34 34 13 13 35 35 2 2 16 16 3 3 15 15 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 12 12 12 14 14 17 17 21 21 21 18 18 22 22 22 19 19 23 23 23 11 11 11 11 11 11 20 20 20 20 20 20 20 20 20 20 24 24 24 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 19 19 19 19 10 31 32 5 13 16 19 38 39 40 15 19 41 42 43 17 18 44 45 46 9 29 30 9 29 30 7 8 7 8 6 8 6 8 6 7 47 48 49 12 27 28 12 27 28 12 27 28 6 29 30 6 29 30 6 29 30 1 31 32 1 31 32 1 31 32 1 5 1 5 18 34 18 34 17 35 17 35 3 19 3 19 2 19 2 19 4 18 4 18 4 17 4 17 90.0054 -150.4075 -33.3188 -0.0124 -179.9416 -0.0287 179.9909 -179.9215 63.5174 -63.3402 0.0149 179.9993 -179.7861 63.71 -63.2275 90.0964 -89.994 -61.0781 61.118 -179.9814 90.422 -32.5492 -149.2639 -88.9912 148.0376 31.323 -179.9758 0.004 -0.5741 179.4057 0.0588 -179.9198 179.9645 -0.0142 -179.9706 0.0059 61.7688 -61.5986 -179.9711 -178.4022 60.2845 -57.6007 60.4453 -60.868 -178.7532 -56.752 -178.0652 64.0495 60.113 -176.394 -59.7494 -178.4012 -54.9081 61.7365 -62.2999 61.1932 177.8378 59.3609 -58.5042 -176.8746 -179.0558 63.0791 -55.2913 -61.9664 -179.8315 61.798 29.9309 -150.0005 -149.9398 30.1287 -179.8761 1.1733 -0.0053 -178.9559 179.8685 0.1588 -0.0023 -179.712 179.992 0.0076 -1.1096 178.906 -179.9729 0.0076 -0.2821 179.6984 -0.1153 179.975 179.9044 -0.0053 0.1038 -179.9866 -179.9119 -0.0023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 236 294 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 95845 LenC2= 15939 LenP2D= 48111. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 2.40D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00274 0.00366 0.00388 0.00444 0.00651 0.00838 0.01132 0.01218 0.01352 0.01376 0.01530 0.01612 0.01786 0.01849 0.01896 0.01994 0.02138 0.02159 0.02159 0.02166 0.02175 0.02189 0.02209 0.02245 0.02522 0.02638 0.02772 0.02927 0.03498 0.03730 0.04238 0.04794 0.04850 0.05249 0.05473 0.05613 0.05975 0.07854 0.08458 0.08518 0.09540 0.09815 0.09861 0.10075 0.10127 0.10199 0.10718 0.10769 0.10850 0.11645 0.12279 0.12756 0.13147 0.14177 0.14784 0.15160 0.15574 0.15799 0.15965 0.15990 0.15996 0.16001 0.16004 0.16005 0.16013 0.16035 0.16055 0.16106 0.16118 0.16169 0.16374 0.21637 0.21975 0.22091 0.22562 0.23308 0.23528 0.23742 0.24422 0.24702 0.24961 0.24980 0.25020 0.25038 0.25238 0.25576 0.26087 0.26682 0.28665 0.29593 0.30019 0.30570 0.30927 0.33685 0.33900 0.34066 0.34078 0.34106 0.34120 0.34137 0.34166 0.34176 0.34186 0.34199 0.34204 0.34218 0.34223 0.34237 0.34271 0.34297 0.34306 0.34376 0.34433 0.34785 0.35455 0.35828 0.36735 0.37710 0.39150 0.39888 0.41374 0.42125 0.42203 0.42782 0.43693 0.45014 0.45303 0.45406 0.46627 0.46983 0.47704 0.47972 0.48330 0.50577 0.51644 0.52563 0.52785 0.57816 0.67020 0.92014 1.24690 RFO step: Lambda=-5.60934633D-07. 1 2 3 0.00159565 0.00000185 0.00000000 0.00000175 0.00000126 0.00000126 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 2.81361 2.65324 2.64433 2.76925 2.65464 2.78168 2.63450 2.79530 2.37844 2.77889 2.65050 1.92977 2.65981 1.92239 1.91871 2.49079 2.79018 2.92066 2.92770 2.09702 2.08659 2.90638 2.09768 2.09451 2.08497 2.09571 2.08447 2.08671 2.80807 2.67020 2.67457 2.66410 2.06095 2.66675 2.06552 2.70583 2.69979 2.07835 2.09298 2.09246 2.07900 2.08972 2.09176 2.09115 2.08225 2.07942 2.10372 2.10707 2.08743 2.04122 2.03962 2.04087 2.06279 2.12565 2.05184 2.03144 2.11607 2.08726 2.06874 2.05941 1.98669 1.91081 1.91965 1.89456 1.87749 1.87086 1.97360 1.92563 1.92656 1.88958 1.88051 1.86401 1.99487 1.86369 1.88726 1.89818 1.92495 1.89162 1.90334 1.81964 1.90223 1.95348 1.95132 1.92851 2.10848 2.06577 2.10746 2.14571 1.94528 2.19209 2.09028 2.07088 2.12108 2.08728 2.06337 2.13253 2.16814 2.01104 2.10401 2.15176 2.02681 2.10414 2.04354 2.16381 2.07258 1.96721 2.11608 2.19958 1.83089 1.94506 1.94372 1.91618 1.91648 1.91017 1.82941 1.94284 1.93561 1.92128 1.91646 1.91664 1.92154 1.93797 1.82481 1.92353 1.91727 1.93664 1.96209 1.98860 1.89693 1.87140 1.86533 1.87371 1.56204 -2.63208 -0.57255 0.23192 -2.89556 -0.02225 3.11953 -3.13522 1.07547 -1.06306 0.00458 -3.10396 3.08524 1.00869 -1.13083 2.28626 -0.94328 -1.01957 1.11556 -3.07803 1.47413 -0.62566 -2.65802 -1.24830 2.93510 0.90274 3.02223 -0.09425 -0.53393 2.63278 -0.41653 2.69851 2.88709 -0.28106 2.95069 -0.16225 1.44972 -0.68394 -2.77220 -2.94640 1.21774 -0.83838 1.21310 -0.90593 -2.96206 -0.83828 -2.95732 1.26974 1.13698 -3.06575 -0.99357 -3.01355 -0.93310 1.13909 -0.99458 1.08587 -3.12513 1.03190 -0.97223 3.13665 -3.11204 1.16702 -1.00729 -1.10208 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-0.00006 -0.00007 -0.00004 -0.00002 0.00021 -0.00001 0.00003 0.00002 0.00002 -0.00004 -0.00021 -0.00006 -0.00002 0.00003 0.00009 -0.00006 -0.00010 0.00000 -0.00002 0.00004 -0.00001 0.00000 0.00004 -0.00001 -0.00002 0.00002 0.00013 0.00008 -0.00011 -0.00002 -0.00006 0.00012 0.00001 -0.00017 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00009 0.00004 0.00000 0.00003 0.00000 0.00002 -0.00008 -0.00001 0.00023 -0.00001 0.00022 -0.00056 0.00003 0.00009 0.00048 0.00023 0.00020 0.00027 -0.00038 -0.00013 0.00015 0.00003 -0.00001 -0.00010 0.00006 0.00018 0.00003 -0.00013 -0.00008 -0.00002 0.00001 -0.00008 0.00016 -0.00005 0.00004 0.00000 -0.00006 0.00003 0.00009 0.00005 -0.00001 -0.00014 0.00000 -0.00010 0.00009 0.00003 -0.00006 0.00012 -0.00005 -0.00001 0.00000 0.00003 -0.00002 0.00006 -0.00004 -0.00007 0.00010 -0.00003 0.00016 -0.00009 -0.00006 0.00041 -0.00050 0.00010 0.00024 -0.00010 -0.00016 0.00001 -0.00001 0.00004 0.00003 -0.00001 -0.00005 -0.00007 0.00018 -0.00005 -0.00014 0.00003 0.00004 0.00009 -0.00008 0.00006 -0.00001 0.00002 -0.00007 0.00016 -0.00025 -0.00002 0.00013 -0.00014 0.00012 0.00032 0.00037 0.00044 0.00005 -0.00005 -0.00022 0.00005 0.00008 0.00005 0.00009 0.00137 0.00107 0.00043 0.00054 0.00040 -0.00291 -0.00267 -0.00039 -0.00039 -0.00048 0.00028 0.00017 0.00019 -0.00144 -0.00155 -0.00153 -0.00109 -0.00039 0.00052 0.00123 0.00364 0.00290 -0.00160 -0.00235 0.00029 0.00108 -0.00143 -0.00154 -0.00151 0.00100 0.00095 0.00100 0.00099 0.00093 0.00098 0.00080 0.00075 0.00080 0.00040 0.00058 0.00052 0.00050 0.00068 0.00063 0.00052 0.00070 0.00064 -0.00022 -0.00035 -0.00023 -0.00012 -0.00024 -0.00012 -0.00016 -0.00028 -0.00016 0.00022 0.00011 0.00043 0.00032 0.00034 -0.00021 0.00012 -0.00042 -0.00025 -0.00015 -0.00005 0.00006 -0.00045 -0.00014 0.00011 0.00042 0.00026 -0.00001 0.00015 -0.00012 -0.00006 -0.00025 0.00019 0.00000 0.00011 0.00037 -0.00018 0.00008 2.81342 2.65305 2.64427 2.76919 2.65460 2.78165 2.63471 2.79529 2.37847 2.77890 2.65051 1.92973 2.65960 1.92233 1.91869 2.49081 2.79027 2.92060 2.92760 2.09701 2.08658 2.90642 2.09767 2.09452 2.08502 2.09571 2.08445 2.08672 2.80820 2.67028 2.67446 2.66408 2.06089 2.66686 2.06553 2.70566 2.69980 2.07833 2.09299 2.09247 2.07898 2.08981 2.09180 2.09115 2.08227 2.07942 2.10374 2.10699 2.08742 2.04146 2.03961 2.04110 2.06223 2.12567 2.05193 2.03192 2.11630 2.08746 2.06901 2.05903 1.98656 1.91096 1.91968 1.89456 1.87739 1.87093 1.97378 1.92566 1.92643 1.88951 1.88048 1.86402 1.99479 1.86385 1.88722 1.89822 1.92495 1.89156 1.90337 1.81973 1.90228 1.95347 1.95119 1.92851 2.10837 2.06586 2.10749 2.14565 1.94540 2.19204 2.09027 2.07088 2.12111 2.08726 2.06343 2.13249 2.16807 2.01114 2.10397 2.15192 2.02672 2.10408 2.04395 2.16331 2.07268 1.96745 2.11598 2.19943 1.83089 1.94505 1.94375 1.91620 1.91647 1.91013 1.82934 1.94302 1.93557 1.92114 1.91649 1.91668 1.92162 1.93789 1.82486 1.92352 1.91728 1.93657 1.96225 1.98834 1.89692 1.87153 1.86519 1.87383 1.56236 -2.63171 -0.57211 0.23197 -2.89562 -0.02246 3.11957 -3.13514 1.07552 -1.06297 0.00594 -3.10289 3.08567 1.00923 -1.13043 2.28335 -0.94595 -1.01995 1.11517 -3.07851 1.47441 -0.62549 -2.65783 -1.24974 2.93355 0.90121 3.02113 -0.09464 -0.53341 2.63401 -0.41289 2.70141 2.88549 -0.28340 2.95098 -0.16117 1.44829 -0.68547 -2.77372 -2.94541 1.21869 -0.83738 1.21409 -0.90500 -2.96107 -0.83748 -2.95657 1.27054 1.13738 -3.06517 -0.99304 -3.01304 -0.93241 1.13971 -0.99406 1.08657 -3.12449 1.03168 -0.97258 3.13641 -3.11216 1.16678 -1.00742 -1.10223 -3.10649 1.00251 0.19643 -2.93071 -3.00288 0.15316 3.06382 -0.03234 -0.01867 -3.11483 -3.09272 0.04738 -0.00882 3.13129 -3.06901 0.03842 0.02580 3.13324 -3.12447 0.01666 0.01868 -3.12338 -0.08072 -3.13933 3.06130 0.00270 0.02687 3.07940 -3.08292 -0.03039 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000230 0.000044 0.006863 0.001596 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.481351e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 9 9 10 10 10 11 11 12 12 13 13 13 15 15 16 16 17 18 21 21 21 22 22 22 23 23 23 24 24 24 12 14 17 21 18 22 19 23 14 11 20 33 20 36 37 20 24 10 11 25 26 12 27 28 29 30 31 32 14 15 16 18 34 17 35 19 19 38 39 40 41 42 43 44 45 46 47 48 49 1.4889 1.404 1.3993 1.4654 1.4048 1.472 1.3941 1.4792 1.2586 1.4705 1.4026 1.0212 1.4075 1.0173 1.0153 1.3181 1.4765 1.5455 1.5493 1.1097 1.1042 1.538 1.11 1.1084 1.1033 1.109 1.1031 1.1042 1.486 1.413 1.4153 1.4098 1.0906 1.4112 1.093 1.4319 1.4287 1.0998 1.1076 1.1073 1.1002 1.1058 1.1069 1.1066 1.1019 1.1004 1.1132 1.115 1.1046 -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 = 0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 12 17 18 19 11 11 20 20 20 36 20 10 10 10 11 11 25 9 9 9 12 12 27 6 6 6 9 9 29 1 1 1 10 10 31 14 14 15 1 1 5 13 13 18 13 13 17 2 2 16 3 3 15 4 4 17 6 6 7 2 2 2 38 38 39 3 3 3 41 41 42 4 4 4 44 44 45 8 8 8 47 47 48 1 2 3 4 6 6 6 7 7 7 8 9 9 9 9 9 9 10 10 10 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 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 14 21 22 23 20 33 33 36 37 37 24 11 25 26 25 26 26 12 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 5 13 13 18 34 34 17 35 35 16 19 19 15 19 19 17 18 18 7 8 8 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 116.9536 116.8616 116.9335 118.189 121.7905 117.5621 116.3927 121.2419 119.5911 118.53 117.9956 113.8289 109.4811 109.9881 108.5505 107.5722 107.1927 113.0788 110.3304 110.3838 108.265 107.7452 106.8 114.2973 106.7817 108.1323 108.7578 110.2917 108.3819 109.0534 104.2577 108.9897 111.9264 111.8026 110.4956 120.8069 118.3601 120.7484 122.9403 111.4565 125.5977 119.7644 118.6525 121.529 119.5926 118.2221 122.1852 124.2251 115.2243 120.5507 123.2868 116.1278 120.5582 117.0862 123.9772 118.7499 112.713 121.2424 126.0269 104.9021 111.4436 111.3669 109.7889 109.8061 109.4449 104.8172 111.3164 110.9024 110.0813 109.8051 109.8156 110.0959 111.0372 104.5538 110.2102 109.8512 110.9611 112.4196 113.9382 108.6863 107.2233 106.8753 107.3557 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 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 14 14 14 12 12 21 21 17 17 17 22 22 18 18 18 23 23 19 19 19 20 20 20 33 33 33 11 11 33 33 36 36 37 37 24 24 20 20 20 11 11 11 25 25 25 26 26 26 10 10 10 25 25 25 26 26 26 9 9 9 27 27 27 28 28 28 15 15 16 16 14 14 16 16 14 14 15 15 13 13 34 34 13 13 35 35 2 2 16 16 3 3 15 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 12 12 12 14 14 17 17 21 21 21 18 18 22 22 22 19 19 23 23 23 11 11 11 11 11 11 20 20 20 20 20 20 20 20 20 20 24 24 24 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 19 19 19 10 31 32 5 13 16 19 38 39 40 15 19 41 42 43 17 18 44 45 46 9 29 30 9 29 30 7 8 7 8 6 8 6 8 6 7 47 48 49 12 27 28 12 27 28 12 27 28 6 29 30 6 29 30 6 29 30 1 31 32 1 31 32 1 31 32 1 5 1 5 18 34 18 34 17 35 17 35 3 19 3 19 2 19 2 19 4 18 4 18 4 17 4 89.4986 -150.8069 -32.8049 13.2881 -165.9036 -1.2747 178.7358 -179.6351 61.6196 -60.9089 0.2621 -177.8436 176.7713 57.7935 -64.7916 130.9932 -54.0462 -58.4169 63.9167 -176.3581 84.4612 -35.8478 -152.2932 -71.5223 168.1687 51.7233 173.1609 -5.3999 -30.592 150.8472 -23.8654 154.6131 165.418 -16.1035 169.0621 -9.2963 83.0627 -39.1868 -158.8356 -168.8166 69.7715 -48.0356 69.5057 -51.9062 -169.7133 -48.0301 -169.4419 72.7509 65.1443 -175.6547 -56.9273 -172.6635 -53.4624 65.265 -56.9852 62.2158 -179.0568 59.1235 -55.7046 179.7166 -178.3067 66.8651 -57.7137 -63.1443 -177.9724 57.4488 11.2423 -167.9234 -172.077 8.7573 175.5243 -1.8414 -1.077 -178.4426 -177.1851 2.7234 -0.5023 179.4061 -175.8157 2.2092 1.4721 179.4971 -179.0339 0.955 1.0614 -178.9497 -4.6215 -179.8556 175.3886 0.1545 1.5333 176.4156 -176.6278 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.1882999999998 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5.530742 6.260528 2.654211 8.893563 4.793534 7.269694 1.115013 6.266824 5.041613 7.397679 6.303682 4.353423 5.639715 8.009564 8.335434 4.664363 5.478604 7.874892 3.456955 2.310755 9.596294 9.517020 8.512708 4.834694 3.948323 5.733065 8.145924 6.706205 7.721509 1.793777 0.000000 6.425081 8.041925 4.262550 6.370293 7.815537 4.434285 3.907480 2.108394 5.210833 6.464393 4.756262 7.134937 6.229021 6.817137 5.141540 7.058002 6.959068 4.979074 5.993869 3.273982 9.144960 3.526524 6.748235 1.104623 5.666911 4.496044 7.296468 6.417563 4.112217 5.735234 7.422743 8.093950 5.294511 4.722331 7.964630 4.816234 3.694689 9.908948 9.634047 8.937933 3.395108 2.741625 4.389418 7.529253 5.980789 7.316120 1.781416 1.788370 0.000000 0.2747333 0.1532924 0.1241242 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= 282 282 282 282 282 MxSgAt= 49 MxSgA2= 49. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 95845 LenC2= 16253 LenP2D= 49346. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 3.20D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 281 281 282 282 282 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1163.06144586106 -1163.21878157168 -0.157335710621 -1163.36644609559 -0.147664523911 -1162.34786236885 1.018583726738 -1163.41997295207 -1.072110583221 -1163.51886099986 -0.098888047787 -1163.52414933875 -0.005288338890 -1163.52478351148 -0.000634172723 -1163.52482516545 -0.000041653973 -1163.52483563595 -0.000010470502 -1163.52491963031 -0.000083994360 -1163.52492395585 -0.000004325535 -1163.52492223483 0.000001721020 -1163.52492429533 -0.000002060501 -1163.52492435242 -0.000000057097 -1163.52492435363 -0.000000001208 -1163.52492435380 -0.000000000171 -1163.52492435380 0.000000000007 -1163.52492435 18 1.159817253970e+03 -7.035061268618e+03 2.554336189539e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 274428 IEndB= 274428 NGot= 402653184 MDV= 402479787 LenX= 402479787 LenY= 402395246 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 8.01862716e-01 -1.03128390e+00 -1.09526294e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012177172 0.010761399 0.017601751 -0.028705006 0.021446982 -0.001058053 -0.025844337 0.024966780 0.001202990 -0.006983702 0.025835316 -0.024152046 0.012404105 -0.042375823 -0.032496590 0.011506583 -0.004813153 -0.002289897 -0.003165786 0.003311861 -0.027696564 -0.000600588 0.001110746 0.017284888 0.000035562 0.000472560 0.005207433 0.001065394 0.001256561 0.001413143 -0.001409405 -0.000653236 0.005900069 0.029590066 -0.020271761 0.006288890 0.003522311 0.001052376 0.005790907 -0.031756208 0.038172964 0.006738349 0.011818073 -0.009004892 0.000461037 0.014546389 -0.012865088 -0.001755990 0.016550492 -0.021612509 -0.003912345 0.023180029 -0.012619995 0.002674248 -0.009373634 0.005447872 0.003969965 0.002966331 -0.007700756 0.004583685 -0.014570613 -0.010173588 -0.011091496 0.010415815 0.016148236 0.010473692 -0.011387587 -0.000034158 0.012691395 0.001822450 -0.001561202 0.008990141 0.001015255 -0.001356598 0.008970069 -0.003412262 0.003765955 -0.000685162 0.006117071 -0.006367904 0.000880764 -0.001335009 -0.000303572 -0.006532382 -0.001453842 0.007222905 -0.001344030 0.006926007 -0.005623705 0.000023629 -0.001591834 0.003292995 0.007004134 -0.004133861 -0.003605227 -0.006071209 -0.000060893 0.000412790 -0.001846441 0.002131993 0.001343238 0.002966542 -0.001463801 -0.003155989 -0.003251329 0.000166282 -0.001089208 -0.002658210 -0.001115690 0.001882611 0.002565244 -0.005478923 0.003999200 -0.000719078 0.005268905 -0.006888755 0.003539837 0.007902111 -0.003892734 -0.002315179 -0.004411397 0.005210229 0.000291770 0.007382648 -0.004901994 -0.002810051 0.004653957 -0.007565474 0.002788266 -0.004843309 -0.007950396 0.001895971 0.002944000 0.000677255 0.008915734 -0.001903965 0.004379989 -0.003251569 -0.009921238 0.001638043 -0.008790581 0.004433613 0.007843334 -0.009899102 -0.001265378 0.004735522 0.003512766 0.042375823 0.011016543 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1163.55989752485 -1163.56012025475 -0.000222729899 -1163.56011455604 0.000005698708 -1163.56012155810 -0.000007002059 -1163.56034069763 -0.000219139537 -1163.56034257700 -0.000001879367 -1163.56034068259 0.000001894407 -1163.56034357450 -0.000002891909 -1163.56034365616 -0.000000081653 -1163.56034365814 -0.000000001984 -1163.56034365816 -0.000000000025 -1163.56034365823 -0.000000000070 -1163.56034366 12 1.158069312435e+03 -7.065377864527e+03 2.570874160627e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 274428 IEndB= 274428 NGot= 402653184 MDV= 402479787 LenX= 402479787 LenY= 402395246 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.792951 -18.792241 -18.787295 -18.775925 -18.747892 -14.004591 -14.001950 -13.951420 -10.018061 -9.985301 -9.965226 -9.964113 -9.961376 -9.947659 -9.945013 -9.943296 -9.930984 -9.919216 -9.918332 -9.902555 -9.901854 -9.901567 -9.898480 -9.883539 -0.992671 -0.973661 -0.965052 -0.944077 -0.917005 -0.884825 -0.803033 -0.777990 -0.774827 -0.719364 -0.698649 -0.685439 -0.659074 -0.639647 -0.635069 -0.624696 -0.613142 -0.589110 -0.558893 -0.540007 -0.531888 -0.508998 -0.495630 -0.488640 -0.474816 -0.470838 -0.455672 -0.451252 -0.439432 -0.433901 -0.423918 -0.414205 -0.406046 -0.400518 -0.399232 -0.396146 -0.392532 -0.390035 -0.385515 -0.376784 -0.373322 -0.367735 -0.364678 -0.359822 -0.353403 -0.350433 -0.341669 -0.336518 -0.331713 -0.322182 -0.303402 -0.296833 -0.295238 -0.291679 -0.289829 -0.283080 -0.275498 -0.272065 -0.256677 -0.243254 -0.230261 -0.219575 -0.205132 -0.191747 -0.183173 -0.180293 -0.170042 -0.073282 -0.017845 0.016991 0.018894 0.023746 0.048764 0.054426 0.059585 0.067767 0.069972 0.087472 0.093529 0.095070 0.103734 0.111754 0.118315 0.119547 0.121996 0.132142 0.135541 0.138237 0.145158 0.146695 0.150996 0.157519 0.159624 0.166486 0.170912 0.173272 0.174386 0.178737 0.182959 0.186233 0.186824 0.188548 0.194644 0.197225 0.201547 0.203513 0.212928 0.218967 0.223035 0.228835 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 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|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 1.13238 0.85931 0.94631 0.90782 1.04376 1.21660 1.15917 0.25597 0.41616 0.35334 1.13234 0.85933 0.94795 0.90142 1.14660 1.11198 1.16730 0.34893 0.27808 0.34632 1.13232 0.85937 0.94203 0.90881 1.14960 1.08548 1.19528 0.33850 0.31092 0.36968 1.13231 0.85942 0.94302 0.90331 1.17836 1.12218 1.13065 0.34089 0.28406 0.36264 1.13252 0.85918 0.97297 0.85920 1.20000 1.06632 1.11198 0.43160 0.26333 0.36832 1.15913 0.83125 0.82029 0.70563 1.12689 0.97988 1.00911 0.35371 0.16736 0.22264 1.15906 0.83141 0.81534 0.73026 1.07043 1.13723 0.94415 0.34266 0.46909 0.18472 1.15967 0.83052 0.86831 0.73285 0.96051 0.89776 1.08144 0.28136 0.01501 0.31863 1.17429 0.81423 0.72513 0.61164 0.91670 0.86372 0.88063 0.14508 0.08059 0.12556 1.17430 0.81423 0.72671 0.61001 0.88384 0.87986 0.89797 0.12951 0.10608 0.17256 1.17433 0.81426 0.73169 0.63606 0.88162 0.95692 0.79040 0.14513 0.18355 0.09430 1.17444 0.81411 0.74659 0.63437 0.73870 0.88274 0.95351 0.05234 0.13844 0.18115 1.17430 0.81384 0.74802 0.48615 0.87353 0.89154 0.85846 -0.01765 -0.16386 0.04322 1.17461 0.81377 0.80082 0.25907 0.81520 0.87177 0.76114 0.11436 0.10915 0.11767 1.17427 0.81392 0.74195 0.59384 0.89830 0.89279 0.85824 0.18607 0.08167 0.23086 1.17427 0.81399 0.74124 0.57773 0.86857 0.92737 0.85245 0.17056 0.19085 0.22126 1.17441 0.81390 0.77005 0.33104 0.80198 0.93267 0.80875 0.06671 -0.06402 0.11116 1.17441 0.81391 0.76844 0.31444 0.90147 0.79098 0.85384 -0.00932 0.00604 0.09013 1.17435 0.81393 0.76146 0.36053 0.84660 0.83224 0.87614 0.12552 -0.00826 0.16064 1.17447 0.81459 0.78280 0.18164 0.82458 0.85592 0.83848 0.13393 0.02050 0.09758 1.17435 0.81430 0.74853 0.68867 0.96802 0.76198 0.90513 0.21542 0.09082 0.17016 1.17435 0.81427 0.74607 0.71266 0.80488 0.96329 0.86651 0.11557 0.22036 0.14410 1.17438 0.81431 0.74918 0.68962 0.90655 0.88425 0.83520 0.16019 0.16351 0.13984 1.17427 0.81441 0.73081 0.71966 0.91074 0.83901 0.93260 0.19442 0.13638 0.26190 0.51300 0.30057 0.50940 0.24100 0.51112 0.28523 0.51279 0.27549 0.50967 0.24433 0.51529 0.28986 0.51522 0.26986 0.50938 0.24966 0.49946 0.22015 0.50982 0.20641 0.50974 0.20805 0.49321 0.20277 0.49342 0.17281 0.51308 0.24244 0.51169 0.26584 0.51162 0.26442 0.51330 0.25352 0.50917 0.21253 0.51212 0.26660 0.51263 0.27297 0.50879 0.23282 0.51431 0.25497 0.51041 0.26637 0.50965 0.29139 0.51444 0.25370 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O O O O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.290823 -0.240263 -0.292002 -0.256837 -0.265415 -0.375884 -0.684334 -0.146071 -0.337572 -0.395064 -0.408267 -0.316370 0.292454 0.162441 -0.471908 -0.538301 0.253343 0.295667 0.056867 0.275513 -0.537398 -0.562040 -0.517039 -0.714196 0.186428 0.249600 0.203649 0.211723 0.246003 0.194854 0.214916 0.240955 0.280383 0.283763 0.282214 0.304013 0.333769 0.244479 0.222478 0.223963 0.233181 0.278304 0.221277 0.214398 0.258392 0.230721 0.223218 0.198958 0.231862 0.00000 6.94372667e-01 1.43336639e-01 -2.30037296e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7649 0.3643 -0.5847 1.8946 -132.3032 -141.7636 -126.9762 -4.2150 -5.0767 4.1734 1.3778 -8.0826 6.7048 -4.2150 -5.0767 4.1734 -50.0940 78.8457 -47.5922 -26.0209 -56.5627 -13.5913 14.8441 10.2965 7.9478 -44.8565 -6905.9133 -3587.4564 -1389.3986 18.0862 -250.2793 122.2616 64.6484 -291.6573 81.2645 -1594.3256 -1295.0019 -763.3583 131.5303 -33.2758 110.3226 0 -1163.5603437 9.827E-9 4.098E-5 1.0243673,-6.009215,4.9848477,-3.1337541,-3.7744226,3.1028457 C01 [X(C16H25N3O5)] 0.6943727 0.1433366 -0.2300373 @ 0.000017352 -0.000123902 -0.000017641 0.000011009 -0.000034071 0.000014364 0.000027380 -0.000003190 0.000036572 -0.000056968 0.000095133 -0.000041680 0.000000657 -0.000026931 0.000006229 -0.000086853 -0.000069354 -0.000016225 0.000074481 0.000100335 0.000022178 0.000052496 -0.000032254 0.000034129 0.000002636 -0.000021957 -0.000044069 0.000017045 0.000039121 0.000009526 0.000007561 -0.000001530 0.000030128 -0.000070823 0.000046715 0.000004948 -0.000107708 -0.000068695 -0.000106379 0.000081180 0.000100874 0.000056486 0.000018624 0.000056246 -0.000002536 0.000085990 -0.000027829 0.000073130 -0.000041698 0.000123867 0.000022563 -0.000000024 0.000012375 -0.000013381 0.000079207 -0.000187445 -0.000018661 -0.000057400 0.000021861 -0.000062746 -0.000014573 0.000012178 -0.000008517 -0.000038522 0.000038351 -0.000010286 -0.000013781 -0.000023344 0.000035793 -0.000053947 0.000033860 -0.000064403 0.000000145 0.000016132 -0.000003821 0.000009573 -0.000000890 -0.000011263 -0.000003935 0.000000975 0.000004643 0.000009752 0.000015170 0.000002926 0.000020652 0.000005743 0.000013079 -0.000012617 0.000004095 -0.000006261 0.000009903 0.000003061 -0.000017019 0.000012700 0.000001229 -0.000005071 0.000038626 0.000006393 0.000014576 -0.000046935 -0.000023750 -0.000002216 -0.000001429 0.000012717 -0.000006198 -0.000009779 -0.000021908 0.000034091 -0.000026024 -0.000024409 0.000009626 0.000014756 -0.000002596 0.000005441 0.000007186 -0.000000637 -0.000001859 -0.000003308 -0.000004210 0.000000806 0.000003559 -0.000019143 -0.000010773 0.000060724 0.000029609 -0.000024538 -0.000006136 -0.000017194 0.000008980 -0.000001420 0.000004776 -0.000009947 -0.000010001 -0.000016743 -0.000004092 0.000006285 0.000004711 0.000002899 0.000007591 0.000004590 0.000037952 0.000004691 -0.000029686 0.000024222 -0.000017879 -0.000008450 0.000004296 314.1882999999998 AuxInfo=1/0/N:24,21,22,23,9,10,11,12,16,15,13,17,18,19,14,20,7,8,6,5,2,3,4,1/E:(2,3)(9,10)(12,13)(21,22)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,20.1/rA:49OOOOO1NNN2CCCCC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s6s9;s1s10;;s1s5s13;s13;s13;s2s16;s3s15;s4s17s18;s6s7s8;s2;s3;s4;s8;s9;s9;s10;s10;s11;s11;s12;s12;s6;s15;s16;s7;s7;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000053216 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C16H25N3O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 314.1882999999998 0 1 AuxInfo=1/0/N:24,21,22,23,9,10,11,12,16,15,13,17,18,19,14,20,7,8,6,5,2,3,4,1/E:(2,3)(9,10)(12,13)(21,22)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,20.1/rA:49OOOOO1NNN2CCCCC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s6s9;s1s10;;s1s5s13;s13;s13;s2s16;s3s15;s4s17s18;s6s7s8;s2;s3;s4;s8;s9;s9;s10;s10;s11;s11;s12;s12;s6;s15;s16;s7;s7;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5937.inp" -scrdir="/scratch/" chk=000053216-Freq.chk nprocshared=8 mem=31GB #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 000053216 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000218 0.000066 0.075488 0.024716 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.638668e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2172.8740554051 290 676 290 91 91 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.1882999999998 AuxInfo=1/0/N:24,21,22,23,9,10,11,12,16,15,13,17,18,19,14,20,7,8,6,5,2,3,4,1/E:(2,3)(9,10)(12,13)(21,22)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,20.1/rA:49OOOOO1NNN2CCCCC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s6s9;s1s10;;s1s5s13;s13;s13;s2s16;s3s15;s4s17s18;s6s7s8;s2;s3;s4;s8;s9;s9;s10;s10;s11;s11;s12;s12;s6;s15;s16;s7;s7;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.126431 0.000000 5.050020 4.793768 0.000000 6.403560 2.665017 2.828557 0.000000 2.340348 5.264562 6.131648 6.488286 0.000000 4.562859 8.026825 6.271426 7.783286 5.333502 0.000000 5.753414 7.136836 5.787661 6.732942 6.068543 2.339408 0.000000 4.912504 7.445316 4.541981 6.445746 6.139658 2.371125 2.429140 0.000000 2.977372 8.217090 6.045926 7.982892 4.596280 2.537232 4.584877 3.424966 0.000000 2.465218 7.916397 6.659425 8.186177 3.510236 3.150191 5.091653 4.538945 1.545547 0.000000 4.319955 8.814427 6.594218 8.472055 5.575153 1.470523 3.724652 2.865730 1.549272 2.593015 0.000000 1.488896 7.423787 6.419250 7.841119 2.790023 4.473921 6.135468 5.407630 2.572490 1.537990 3.954956 0.000000 2.388670 3.754228 3.750186 4.228496 2.443260 5.264030 5.443044 5.052097 4.688010 4.364765 5.616073 3.756546 0.000000 1.404032 4.975551 4.993869 5.710768 1.258615 4.903389 5.629856 5.294673 3.968485 3.248212 5.055342 2.466413 1.485965 0.000000 2.735955 4.231216 2.476838 3.763682 3.688666 5.113507 5.223155 4.309533 4.488457 4.636867 5.363907 4.177943 1.413008 2.520985 0.000000 3.690707 2.484117 4.238358 3.711468 2.904522 6.193289 5.955753 5.991659 5.972381 5.528394 6.763291 4.946603 1.415322 2.491835 2.458590 0.000000 4.829536 1.399319 3.716548 2.410737 4.309657 6.894285 6.247527 6.272283 6.898803 6.678943 7.567398 6.182365 2.442783 3.789773 2.834680 1.411181 0.000000 4.145406 3.703484 1.404777 2.492161 4.870665 5.917421 5.521323 4.663932 5.648738 5.950553 6.326883 5.583340 2.441703 3.807918 1.409783 2.836587 2.461545 0.000000 5.030002 2.390831 2.404604 1.394117 5.141097 6.786443 6.053849 5.688790 6.778075 6.877522 7.391594 6.468027 2.838000 4.322523 2.465073 2.468974 1.431865 1.428669 0.000000 4.902856 7.396420 5.342313 6.826034 5.708567 1.402582 1.407513 1.318068 3.345899 4.137347 2.510541 5.212065 5.052187 5.099518 4.660807 5.874057 6.303686 5.162329 5.994955 0.000000 6.482608 1.465426 6.114478 4.128744 5.106775 8.499465 7.709813 8.295066 8.702838 8.152364 9.318257 7.617110 4.273588 5.171272 5.119878 2.858752 2.441033 4.901859 3.729701 8.049455 0.000000 4.840770 6.115590 1.471998 4.299341 6.410866 5.812003 5.729271 3.937639 5.307100 6.184158 5.860352 6.043360 4.259312 5.186827 2.848412 5.118852 4.911958 2.452234 3.745046 4.973962 7.350524 0.000000 7.131853 3.850964 2.919895 1.479206 7.522494 8.749686 7.816455 7.166048 8.715771 9.052141 9.284711 8.607033 5.159080 6.629028 4.454832 4.827819 3.611044 3.106318 2.465744 7.759131 5.288261 4.283520 0.000000 5.985873 7.386777 4.196943 5.981443 7.114707 3.702389 2.850651 1.476498 4.857698 5.948398 4.320861 6.690524 5.646359 6.214165 4.730781 6.387556 6.340631 4.637475 5.530368 2.396745 8.398163 3.740167 6.591339 0.000000 3.483023 9.071907 6.579226 8.723853 5.341774 3.462230 5.562660 4.128079 1.109693 2.182678 2.173837 2.898760 5.444140 4.685683 5.144017 6.794813 7.719126 6.303954 7.524505 4.250944 9.589907 5.658630 9.325449 5.506071 0.000000 2.550898 7.415209 4.951875 6.982982 4.389762 2.748762 4.339210 2.870501 1.104179 2.185090 2.156937 2.737704 3.938093 3.514388 3.513799 5.262832 6.062368 4.612200 5.806989 3.086157 8.035240 4.216389 7.653532 4.178526 1.781850 0.000000 3.418117 8.918279 7.755053 9.285001 4.224138 3.662660 5.777366 5.346546 2.193866 1.110046 2.934405 2.160499 5.404611 4.182303 5.737175 6.516620 7.716547 7.059423 7.971736 4.854145 9.058330 7.222630 10.160307 6.800731 2.475927 3.100598 0.000000 2.707586 7.333233 6.576983 7.792622 3.062395 2.772405 4.427097 4.387484 2.193290 1.108368 2.767611 2.152439 4.054769 3.000604 4.512340 5.033964 6.184781 5.753248 6.510572 3.726766 7.482701 6.306551 8.801573 5.735509 3.100086 2.616958 1.780982 0.000000 4.954125 9.275467 6.507309 8.617664 6.445750 2.077654 3.939241 2.557678 2.171845 3.525482 1.103321 4.737604 6.157725 5.778413 5.661921 7.340579 8.004092 6.477737 7.635730 2.624164 9.918370 5.601084 9.306514 3.889322 2.446235 2.486028 3.882822 3.803618 0.000000 4.982939 9.685055 7.690082 9.501629 6.056415 2.099377 4.387475 3.882504 2.195869 2.832066 1.109003 4.311787 6.458765 5.719031 6.345727 7.574842 8.468769 7.369418 8.393985 3.358957 10.078791 6.956219 10.354465 5.300872 2.550090 3.085449 2.739703 3.035604 1.794134 0.000000 2.059732 8.157532 6.722067 8.387452 3.730637 5.114584 6.908888 5.854968 2.821510 2.202073 4.320862 1.103054 4.441107 3.284919 4.648583 5.704179 6.876042 6.029720 7.032879 5.845596 8.427145 6.168728 8.998908 7.130341 2.715319 3.004088 2.567193 3.090958 4.940192 4.639754 0.000000 2.122763 7.477779 7.146910 8.253567 2.394839 5.155799 6.721701 6.301351 3.537088 2.201428 4.779725 1.104237 4.036788 2.575486 4.765590 5.008865 6.353273 6.161861 6.862499 5.956365 7.459706 6.930266 9.093866 7.570004 3.891163 3.774646 2.505882 2.495256 5.663416 4.996340 1.813565 0.000000 4.551689 7.828049 6.714007 7.919614 4.879192 1.021192 2.497540 3.218639 2.943164 3.034711 2.143585 4.363746 5.176682 4.681494 5.297724 5.973141 6.777510 6.165172 6.878790 2.069649 8.132914 6.428222 9.004013 4.457748 3.942098 3.259140 3.462022 2.354721 2.987001 2.446220 5.158190 4.846846 0.000000 2.348487 5.321690 2.762070 4.671103 3.963467 4.680889 5.176870 3.841625 3.693114 4.072344 4.670675 3.673489 2.159599 2.716041 1.090610 3.434552 3.924730 2.187454 3.462622 4.343742 6.180531 2.529743 5.198309 4.447591 4.217759 2.662349 5.154757 4.173663 4.879318 5.665189 3.974788 4.459836 5.011744 0.000000 4.027326 2.790156 5.330638 4.604594 2.568455 6.588573 6.427806 6.726842 6.392130 5.696572 7.185070 5.071759 2.158925 2.660993 3.433405 1.093027 2.197578 3.928817 3.473072 6.434139 2.566782 6.176821 5.757256 7.226705 7.233560 5.831881 6.579034 5.114047 7.883308 7.883266 5.904552 4.896172 6.209151 4.311510 0.000000 6.296770 7.712009 6.764410 7.548389 6.378586 2.550732 1.017283 3.303653 5.002937 5.342105 3.993845 6.502840 6.089535 6.121058 6.039710 6.529616 6.905006 6.411940 6.859796 2.121606 8.133742 6.727346 8.701100 3.792734 5.985947 4.953268 5.877669 4.583250 4.326323 4.423054 7.328403 6.984528 2.422279 6.010694 6.862725 0.000000 6.153826 6.682353 5.370200 6.095636 6.417836 3.266380 1.015338 2.704062 5.308854 5.842472 4.581032 6.736117 5.470622 5.913010 5.155992 5.828458 5.891193 5.193277 5.592029 2.103189 7.359387 5.482830 7.173241 2.602154 6.276829 4.889329 6.617825 5.175774 4.691767 5.330597 7.507621 7.325740 3.451046 5.249273 6.378126 1.747120 0.000000 7.577673 2.045976 6.838018 4.526563 6.182672 9.449330 8.491319 9.176476 9.763508 9.232292 10.327789 8.716217 5.341955 6.270957 6.102954 3.932189 3.317876 5.729632 4.436526 8.933270 1.099813 8.155304 5.593804 9.165149 10.662102 9.081729 10.133566 8.536522 10.906800 11.092848 9.525074 8.544999 9.076385 7.180125 3.659741 8.890208 8.061224 0.000000 6.225272 2.135619 6.414998 4.683664 4.775257 8.795450 8.280586 8.696322 8.703433 8.039791 9.476467 7.320374 4.187984 4.921597 5.165637 2.839831 2.767792 5.134929 4.106499 8.474753 1.107555 7.568139 5.690491 8.930302 9.520761 8.068572 8.907240 7.455752 10.120081 10.205089 8.068917 7.067169 8.415385 6.179964 2.350796 8.711322 8.028157 1.805840 0.000000 6.274601 2.134464 6.369638 4.623005 4.688299 7.879240 7.062286 7.909541 8.283879 7.661373 8.785763 7.279217 4.196207 4.912243 5.165586 2.845580 2.761435 5.116361 4.089198 7.502917 1.107284 7.514165 5.933947 8.097651 9.233462 7.712292 8.515381 6.886022 9.450338 9.478208 8.183208 7.078281 7.418454 6.174802 2.362068 7.379197 6.773328 1.805809 1.808115 0.000000 5.911951 6.840862 2.050716 4.715959 7.502202 6.480697 6.242791 4.373751 6.118322 7.125849 6.523516 7.064586 5.327085 6.283272 3.921136 6.102422 5.741849 3.327160 4.453955 5.531364 8.154462 1.100162 4.457832 3.869557 6.397222 5.062372 8.133527 7.266407 6.107109 7.615085 7.136814 7.984468 7.178845 3.622509 7.177366 7.256899 5.908835 8.883140 8.434836 8.356267 0.000000 4.417925 6.343688 2.138483 4.782354 6.028656 4.746095 4.771986 2.853218 4.404594 5.386982 4.812283 5.477126 4.107035 4.843566 2.785476 5.092221 5.080679 2.748831 4.080848 3.915869 7.477327 1.105835 5.047977 2.847221 4.828558 3.341310 6.403263 5.484176 4.538188 5.915035 5.673136 6.413365 5.413983 2.276343 6.090573 5.759243 4.634829 8.338436 7.733888 7.477885 1.807947 0.000000 4.501087 6.427689 2.134168 4.824692 6.274360 6.211495 6.471698 4.582077 5.236892 6.046484 6.040801 5.686926 4.236489 5.017836 2.873992 5.220685 5.173098 2.792983 4.128921 5.582058 7.592703 1.106910 4.688598 4.641108 5.429562 4.169492 7.051726 6.324252 5.824513 7.092933 5.649349 6.574053 6.805870 2.367007 6.237421 7.437499 6.341604 8.442927 7.651355 7.819267 1.805776 1.810529 0.000000 7.099416 3.862798 3.418227 2.130125 7.454177 9.275065 8.542859 7.815741 8.982497 9.213028 9.711586 8.588277 5.166674 6.588716 4.581586 4.798400 3.667112 3.399517 2.755447 8.398217 5.195358 4.693780 1.106591 7.389719 9.535652 7.929811 10.307268 9.022063 9.787223 10.763472 8.918462 9.008349 9.493206 5.335851 5.661421 9.417506 7.977439 5.499710 5.400391 5.980634 4.964404 5.533969 4.852994 0.000000 6.962208 4.671231 2.259500 2.138310 7.681616 8.385919 7.549888 6.609677 8.282209 8.790004 8.821551 8.411411 5.246568 6.665988 4.280047 5.205670 4.156389 2.924266 2.806056 7.358355 6.124062 3.452939 1.101877 5.972543 8.815909 7.191922 9.895873 8.633729 8.729460 9.915524 8.718294 9.016323 8.757747 4.827233 6.225192 8.492711 6.931157 6.536681 6.497945 6.673798 3.463490 4.308115 3.904401 1.811393 0.000000 8.170360 4.288260 3.839936 2.053516 8.445337 9.524737 8.381223 7.885117 9.673008 10.025714 10.147789 9.637911 6.125833 7.608578 5.476030 5.663446 4.344475 4.104668 3.329435 8.456204 5.680927 5.174522 1.100381 7.161455 10.313144 8.616597 11.134390 9.718938 10.143417 11.218497 10.063598 10.109020 9.769371 6.234003 6.527058 9.239197 7.645464 5.790227 6.194313 6.349594 5.201356 5.912850 5.666574 1.806204 1.814516 0.000000 5.827248 6.409277 3.352180 4.900674 6.786628 4.248783 3.107174 2.161740 5.273118 6.192483 4.973116 6.738931 5.066376 5.863320 4.126602 5.647525 5.425994 3.786971 4.545853 2.910929 7.492246 3.239489 5.543283 1.113241 5.995208 4.452289 7.144698 5.897883 4.703866 6.002424 7.237484 7.555740 4.850500 4.067882 6.538568 4.101733 2.588073 8.212888 8.066823 7.266427 3.420653 2.542989 4.248507 6.378413 4.987390 6.086429 0.000000 6.885696 7.933387 5.121778 6.591559 7.818944 3.977828 2.670157 2.181579 5.581382 6.622334 4.785706 7.505650 6.480458 7.025115 5.679950 7.099707 7.005845 5.530742 6.260528 2.654211 8.893563 4.793534 7.269693 1.115014 6.266825 5.041614 7.397679 6.303683 4.353424 5.639716 8.009564 8.335434 4.664364 5.478604 7.874893 3.456956 2.310756 9.596295 9.517020 8.512708 4.834694 3.948323 5.733065 8.145924 6.706204 7.721508 1.793777 0.000000 6.425081 8.041926 4.262550 6.370293 7.815537 4.434284 3.907480 2.108393 5.210833 6.464393 4.756261 7.134937 6.229021 6.817136 5.141540 7.058002 6.959069 4.979074 5.993869 3.273982 9.144960 3.526524 6.748235 1.104623 5.666911 4.496044 7.296468 6.417562 4.112217 5.735234 7.422743 8.093949 5.294511 4.722331 7.964630 4.816234 3.694690 9.908948 9.634047 8.937933 3.395109 2.741625 4.389418 7.529254 5.980789 7.316120 1.781417 1.788370 0.000000 C16H25N3O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.1882999999998 AuxInfo=1/0/N:24,21,22,23,9,10,11,12,16,15,13,17,18,19,14,20,7,8,6,5,2,3,4,1/E:(2,3)(9,10)(12,13)(21,22)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,20.1/rA:49OOOOO1NNN2CCCCC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s6s9;s1s10;;s1s5s13;s13;s13;s2s16;s3s15;s4s17s18;s6s7s8;s2;s3;s4;s8;s9;s9;s10;s10;s11;s11;s12;s12;s6;s15;s16;s7;s7;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2747333 0.1532924 0.1241242 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= 18915 NPrTT= 95845 LenC2= 16253 LenP2D= 49346. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 3.20D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 281 281 282 282 282 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1163.12907972282 -1163.10488555711 0.024194165705 -1163.39328821181 -0.288402654701 -1163.42374004661 -0.030451834801 -1163.55068204321 -0.126941996593 -1163.55721917190 -0.006537128693 -1163.55960156380 -0.002382391903 -1163.55993449761 -0.000332933806 -1163.55995970743 -0.000025209826 -1163.56036336229 -0.000403654856 -1163.56036265251 0.000000709776 -1163.56036408964 -0.000001437125 -1163.56036432303 -0.000000233392 -1163.56036437249 -0.000000049456 -1163.56036437795 -0.000000005464 -1163.56036437852 -0.000000000570 -1163.56036437857 -0.000000000045 -1163.56036437856 0.000000000008 -1163.56036438 18 1.158069209574e+03 -7.065377633907e+03 2.570874004549e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=902826542. IVT= 275492 IEndB= 275492 NGot= 4160749568 MDV= 3270243967 LenX= 3270243967 LenY= 3270159426 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= 42195 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160748784 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=902565401. 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.81D-14 1.00D-09 XBig12= 4.44D+02 1.23D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.81D-14 1.00D-09 XBig12= 1.60D+02 2.65D+00. 147 vectors produced by pass 2 Test12= 1.81D-14 1.00D-09 XBig12= 7.49D-01 8.39D-02. 147 vectors produced by pass 3 Test12= 1.81D-14 1.00D-09 XBig12= 3.41D-04 1.39D-03. 84 vectors produced by pass 4 Test12= 1.81D-14 1.00D-09 XBig12= 3.68D-08 1.13D-05. 7 vectors produced by pass 5 Test12= 1.81D-14 1.00D-09 XBig12= 4.54D-12 1.76D-07. 2 vectors produced by pass 6 Test12= 1.81D-14 1.00D-09 XBig12= 1.53D-15 3.04D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 681 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 224.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 258.155 37.921 235.662 -29.135 26.793 180.381 421.490 97.506 441.143 -66.918 84.330 333.804 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4344.200S 2017-05-18T00:11:55.000+02:00 -18.79295 -18.79226 -18.78730 -18.77593 -18.74790 -14.00457 -14.00193 -13.95138 -10.01808 -9.98526 -9.96523 -9.96413 -9.96139 -9.94766 -9.94502 -9.94330 -9.93099 -9.91921 -9.91836 -9.90258 -9.90187 -9.90156 -9.89847 -9.88354 -0.99268 -0.97367 -0.96506 -0.94409 -0.91701 -0.88481 -0.80302 -0.77800 -0.77481 -0.71936 -0.69866 -0.68545 -0.65907 -0.63965 -0.63508 -0.62470 -0.61314 -0.58911 -0.55890 -0.54001 -0.53189 -0.50899 -0.49563 -0.48863 -0.47482 -0.47083 -0.45568 -0.45126 -0.43944 -0.43391 -0.42392 -0.41421 -0.40605 -0.40052 -0.39923 -0.39615 -0.39253 -0.39003 -0.38552 -0.37679 -0.37332 -0.36773 -0.36468 -0.35983 -0.35340 -0.35043 -0.34167 -0.33653 -0.33172 -0.32218 -0.30340 -0.29683 -0.29523 -0.29168 -0.28983 -0.28309 -0.27550 -0.27207 -0.25669 -0.24326 -0.23027 -0.21958 -0.20512 -0.19176 -0.18315 -0.18030 -0.17001 -0.07330 -0.01785 0.01698 0.01891 0.02374 0.04879 0.05442 0.05959 0.06776 0.06997 0.08749 0.09353 0.09506 0.10372 0.11176 0.11830 0.11953 0.12200 0.13215 0.13554 0.13826 0.14516 0.14670 0.15099 0.15750 0.15964 0.16649 0.17092 0.17327 0.17439 0.17874 0.18295 0.18624 0.18682 0.18856 0.19465 0.19724 0.20156 0.20354 0.21293 0.21898 0.22310 0.22885 0.23434 0.23720 0.23835 0.24433 0.24599 0.25522 0.26232 0.26621 0.28018 0.28296 0.28443 0.28807 0.29419 0.29950 0.30224 0.30724 0.31350 0.31615 0.31902 0.32372 0.33250 0.33374 0.33855 0.34588 0.35094 0.36389 0.36826 0.37338 0.38087 0.38607 0.39231 0.39966 0.40680 0.42028 0.42141 0.42623 0.43077 0.43114 0.44040 0.44977 0.45188 0.45306 0.46010 0.47040 0.47828 0.48329 0.49011 0.49587 0.51076 0.52139 0.52968 0.53727 0.55214 0.55499 0.57648 0.58581 0.60152 0.61099 0.62025 0.62138 0.64787 0.66861 0.67513 0.68713 0.70649 0.71070 0.73818 0.75100 0.75696 0.76677 0.77414 0.77993 0.78886 0.80583 0.82138 0.83235 0.84067 0.84617 0.85598 0.88417 0.88675 0.89491 0.90017 0.91911 0.92056 0.92294 0.94258 0.95253 0.95670 0.96347 0.98073 0.99120 1.01230 1.01884 1.04319 1.04613 1.05593 1.06527 1.07921 1.08137 1.08930 1.09419 1.11204 1.11485 1.12264 1.12864 1.13108 1.13848 1.14596 1.15141 1.16961 1.17765 1.18888 1.20462 1.22007 1.23650 1.26723 1.28140 1.28859 1.30254 1.32352 1.37027 1.38958 1.41235 1.47664 1.49956 1.52046 1.69442 1.75215 1.76266 1.78245 1.84498 22.26887 22.39691 22.48754 22.50885 22.52057 22.52968 22.53624 22.56561 22.57828 22.60273 22.61871 22.64325 22.67842 22.69820 22.72933 22.80637 31.44685 31.52747 31.57753 41.52443 41.55465 41.56319 41.56692 41.58623 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O O O O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.290715 -0.240253 -0.292064 -0.256840 -0.265400 -0.375918 -0.684570 -0.146332 -0.337754 -0.394886 -0.408181 -0.316406 0.292456 0.162273 -0.472018 -0.538283 0.253109 0.296056 0.056764 0.276142 -0.537460 -0.562056 -0.516932 -0.714245 0.186447 0.249643 0.203599 0.211710 0.245989 0.194829 0.214916 0.240966 0.280372 0.283790 0.282270 0.304013 0.333770 0.244485 0.222496 0.223994 0.233183 0.278303 0.221278 0.214379 0.258359 0.230707 0.223191 0.198957 0.231868 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O O N N N C C C C C C C C C C C C C C C C -0.290715 -0.240253 -0.292064 -0.256840 -0.265400 -0.095547 -0.046787 -0.146332 0.098336 0.020423 0.032636 0.139475 0.292456 0.162273 -0.188229 -0.256014 0.253109 0.296056 0.056764 0.276142 0.153516 0.170708 0.186513 -0.060229 0.00000 6.50289593e-01 -2.30349990e-01 2.80262303e-01 2.58155323e+02 3.79211078e+01 2.35661894e+02 -2.91350561e+01 2.67932061e+01 1.80381291e+02 -8.6608 -3.9733 -0.0008 -0.0006 -0.0006 5.7079 9.0822 10.5918 28.6605 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -6.6759 8.5773 28.3745 31.1459 41.6982 43.6907 67.7765 73.5978 90.5132 104.3134 109.3939 117.5704 142.5809 148.6716 159.2543 170.8696 179.4283 185.8888 204.6818 214.1243 222.8426 253.9275 260.2116 268.4163 274.1168 285.2103 304.8038 311.5389 332.8151 343.3509 354.3516 376.5609 390.7431 414.7614 429.2416 439.3834 461.2253 497.0380 502.8640 524.8941 549.4658 570.1304 581.4001 616.7281 648.9333 661.6087 685.7674 725.2181 731.9870 748.8667 770.8638 796.7008 831.9367 842.3236 861.7569 869.9546 885.1155 897.9679 927.3337 953.1641 975.2351 986.3406 1000.9579 1044.2952 1063.5260 1076.7464 1083.5623 1089.1891 1096.6672 1102.9126 1107.8899 1111.5024 1119.8663 1144.8412 1147.4871 1154.3862 1155.7082 1161.0676 1173.7884 1194.0457 1217.9993 1227.2341 1236.8674 1278.2176 1281.6560 1311.0183 1314.9413 1327.1299 1354.2049 1357.2988 1372.0229 1393.1536 1412.5797 1416.1974 1421.3284 1442.1168 1444.7293 1448.7760 1454.2304 1455.3188 1457.8221 1466.5824 1469.0389 1471.0160 1471.7486 1472.5554 1477.6897 1479.1891 1486.5528 1497.3312 1498.7653 1584.8843 1593.9264 1614.0139 1616.8523 1646.4309 2893.4739 2959.0424 2960.6858 2966.7483 2968.2939 2975.9334 2980.0718 2982.8372 3017.5527 3030.6611 3044.4081 3048.7758 3060.7301 3068.3702 3077.1069 3086.9212 3098.2204 3124.0594 3125.5244 3128.7327 3172.0729 3197.8937 3547.0831 3552.5309 3700.2110 5.6738 4.2259 3.5235 1.8899 5.5990 3.5219 5.4997 4.2148 3.1880 3.7034 3.9726 3.1517 1.9325 2.2282 1.7477 2.7077 2.0842 3.2748 2.5000 2.5580 3.8817 2.6656 2.2176 2.9632 1.7080 4.6551 1.4165 2.4064 4.2476 2.8689 4.1960 1.2414 2.4360 6.1682 1.1128 2.6654 1.9896 4.1257 3.3517 6.4808 2.6030 4.5487 4.7829 3.0582 4.2036 7.1433 5.8315 3.6918 5.6129 1.6897 4.1077 2.9623 3.1615 2.7457 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1.6381 43.8220 10.5726 79.8495 46.4137 17.3505 7.5778 35.2139 16.4504 1.0092 2.9760 401.5581 26.8371 18.1980 19.4244 20.4480 0.0736 0.1216 18.0527 28.5900 16.8518 94.5879 59.3325 223.4164 4.4697 1.3962 44.1124 58.3882 15.7225 2.3553 206.1008 98.7830 101.8927 23.5847 30.4943 3.9251 30.5308 85.3028 20.4258 28.6283 17.0399 13.2432 48.6169 21.4951 5.1374 42.8609 12.9898 15.3987 43.7306 28.1717 5.1612 61.9700 20.6465 54.8900 8.6081 194.4901 210.3212 10.5343 105.0038 138.7718 329.8104 107.8695 89.2023 58.6300 39.3757 22.9840 43.0661 100.3291 70.8221 4.1295 83.4511 39.0380 45.8749 18.0142 37.5182 20.4594 33.3719 14.5641 22.4810 23.9743 18.8351 2.7256 1.5171 7.5180 19.7663 18.6259 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.02 -0.05 0.04 -0.09 0.06 -0.05 -0.11 0.00 -0.01 -0.12 0.06 -0.05 -0.04 -0.02 0.00 0.15 0.00 0.02 0.23 -0.08 0.04 0.19 -0.02 0.02 0.04 0.01 0.03 -0.01 0.00 0.03 0.11 0.04 0.01 -0.03 -0.03 0.03 -0.05 -0.02 0.01 -0.03 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