Gaussian 09 GINC-KIMIK2019 CBGUSER 000213385 EM64L-G09RevD.01 17-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 262.19809999999984 0 1 AuxInfo=1/0/N:19,6,8,9,21,20,15,16,18,17,11,12,5,14,4,13,7,10,3,1,2/E:(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,16.3,17.3,18.3/rA:44OONCCCC3CCC3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s3s4;s4;s1;s3;s3;s2s7;s7;s10;s2;s13;s11;s12s15;s13;s14;s14;s17;s18s20;s4;s5;s5;s6;s6;s6;s8;s8;s8;s9;s9;s9;s11;s12;s15;s16;s17;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20350.inp" -scrdir="/scratch/" chk=000213385.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 000213385 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 19 20 20 21 4 7 10 13 5 8 9 5 6 22 23 24 25 26 27 10 11 28 29 30 31 32 33 12 15 34 16 35 14 17 18 19 16 36 37 20 38 21 39 40 41 42 21 43 44 1.4736 1.3677 1.3987 1.3957 1.4979 1.4934 1.4929 1.5425 1.5202 1.1122 1.1089 1.115 1.1 1.0994 1.094 1.4215 1.3989 1.1013 1.0998 1.1022 1.1021 1.0995 1.1029 1.3932 1.3997 1.092 1.401 1.0894 1.4172 1.3961 1.3969 1.4908 1.3962 1.0899 1.0875 1.3996 1.0868 1.4023 1.0891 1.0964 1.1031 1.0995 1.3951 1.0885 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 10 5 5 8 1 1 1 5 5 6 3 3 3 4 4 23 4 4 4 25 25 26 1 1 10 3 3 3 28 28 29 3 3 3 31 31 32 2 2 7 7 7 15 10 10 16 2 2 14 13 13 18 11 11 16 12 12 15 13 13 20 14 14 21 14 14 14 40 40 41 17 17 21 18 18 20 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 7 13 8 9 9 5 6 22 6 22 22 4 23 24 23 24 24 25 26 27 26 27 27 10 11 11 28 29 30 29 30 30 31 32 33 32 33 33 7 12 12 15 34 34 16 35 35 14 17 17 18 19 19 16 36 36 15 37 37 20 38 38 21 39 39 40 41 42 41 42 42 21 43 43 20 44 44 119.3006 117.9558 110.8532 110.8926 110.4444 107.6313 101.3682 108.719 113.8257 112.3662 112.1368 108.1241 113.6517 110.187 111.2126 108.2362 105.3022 110.8457 111.4486 111.6909 105.8147 108.3736 108.4372 114.4333 126.2267 119.3387 109.2735 114.9437 108.7716 108.2804 107.0836 108.207 108.9809 115.0132 108.949 108.2129 106.9589 108.432 121.9973 116.7793 120.9053 119.3464 120.6786 119.9703 119.172 119.492 121.3349 113.5282 123.9981 122.4139 117.4449 120.7479 121.8046 121.0807 119.0962 119.823 120.1556 119.5816 120.2626 118.5306 120.7557 120.7136 120.952 119.505 119.5429 112.3017 111.2417 110.893 107.5056 107.874 106.7784 120.3688 119.4662 120.1646 120.2894 119.5892 120.1213 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 7 7 7 4 4 13 13 10 10 8 8 8 9 9 9 5 5 5 9 9 9 5 5 5 8 8 8 1 1 1 6 6 6 22 22 22 1 1 1 5 5 5 22 22 22 1 1 11 11 1 1 10 10 2 2 7 7 7 7 34 34 10 10 35 35 2 2 17 17 2 2 14 14 13 13 19 19 13 13 13 18 18 18 11 11 36 36 13 13 38 38 14 14 39 39 17 17 43 43 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 4 4 4 7 7 10 10 13 13 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 16 16 16 16 20 20 20 20 21 21 21 21 21 21 21 21 5 6 22 10 11 7 12 14 17 4 23 24 4 23 24 28 29 30 28 29 30 31 32 33 31 32 33 3 23 24 3 23 24 3 23 24 25 26 27 25 26 27 25 26 27 2 12 2 12 15 34 15 34 16 35 16 35 16 36 16 36 15 37 15 37 18 19 18 19 20 38 20 38 21 39 21 39 40 41 42 40 41 42 12 37 12 37 21 43 21 43 20 44 20 44 18 44 18 44 84.0519 -156.196 -37.9046 170.3338 -10.0875 -67.6641 118.7604 165.066 -17.6934 -86.036 37.9497 155.854 150.9056 -85.1087 32.7955 57.5545 -64.3911 174.1403 -179.1286 58.9258 -62.5428 -177.6711 60.6463 -61.2975 59.0348 -62.6478 175.4084 -126.2216 108.3391 -6.8713 122.282 -3.1573 -118.3678 -6.5573 -131.9966 112.7929 61.5321 -56.0429 -177.5069 176.779 59.2039 -62.2601 -54.2654 -171.8404 66.6956 6.2911 179.6054 -173.319 -0.0047 -179.3952 -0.1832 0.1647 179.3767 173.3666 -6.2539 -0.2836 -179.9042 -0.0357 179.8609 -179.2534 0.6433 0.4125 -179.7282 -179.9742 -0.1149 177.0465 -2.3743 -0.2436 -179.6645 -176.9081 3.2057 0.0947 -179.7914 0.2361 -179.8566 179.6505 -0.4423 -144.4862 -23.9386 94.7396 36.1186 156.6661 -84.6557 -0.2569 179.8848 179.8472 -0.0111 0.0659 179.856 179.9521 -0.2578 -0.0864 -179.9995 -179.9936 0.0933 -0.0708 179.8419 -179.8593 0.0533 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 231 264 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 44 44 44 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= 14878 NPrTT= 75201 LenC2= 13234 LenP2D= 41642. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 5.69D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.00295 0.00403 0.00460 0.00467 0.00590 0.00777 0.01403 0.01543 0.01765 0.01933 0.01967 0.01982 0.02007 0.02064 0.02089 0.02100 0.02101 0.02110 0.02110 0.02119 0.02122 0.02128 0.02131 0.02132 0.02139 0.02185 0.02549 0.04066 0.04500 0.05071 0.05332 0.05592 0.05740 0.06323 0.06860 0.06930 0.07085 0.07217 0.07296 0.07360 0.08079 0.09236 0.12964 0.14917 0.15333 0.15950 0.15992 0.15994 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16005 0.16009 0.16021 0.16032 0.16068 0.16122 0.16145 0.16387 0.17474 0.17866 0.18393 0.19763 0.21865 0.21996 0.22119 0.22445 0.22826 0.24241 0.24350 0.24774 0.25026 0.25295 0.25808 0.28117 0.28688 0.30541 0.31804 0.32077 0.32408 0.32818 0.33010 0.33257 0.33321 0.33397 0.33446 0.33465 0.33562 0.33596 0.33689 0.33715 0.33734 0.33911 0.34044 0.34108 0.34393 0.34688 0.34833 0.34842 0.34915 0.34985 0.35112 0.35166 0.35215 0.35670 0.40228 0.41351 0.41602 0.41810 0.44219 0.44510 0.45078 0.45609 0.45716 0.45758 0.45897 0.46153 0.46304 0.47222 0.48079 0.60729 RFO step: Lambda=-4.66307983D-08. 1 2 3 0.00164847 0.00000193 0.00000000 0.00000054 0.00000001 0.00000001 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 2.81759 2.64336 2.67907 2.68423 2.80540 2.79472 2.79567 2.94477 2.89152 2.09642 2.11365 2.08750 2.08399 2.08696 2.08882 2.69585 2.67797 2.08635 2.11552 2.08685 2.08750 2.11372 2.08721 2.65686 2.67425 2.07545 2.67414 2.06843 2.68604 2.66656 2.67345 2.86195 2.66846 2.07065 2.06883 2.66999 2.06899 2.67491 2.07284 2.08532 2.08860 2.08963 2.66951 2.07091 2.06992 2.07311 2.09196 1.96582 1.96094 1.95283 1.93923 1.81900 1.88143 1.98726 1.89798 1.93565 1.96215 1.94655 1.88823 1.90964 1.88798 1.86573 1.93078 1.92681 1.92360 1.88769 1.90250 1.89155 2.01878 2.18361 2.08079 1.92583 1.97068 1.91306 1.88350 1.88026 1.88790 1.91170 1.97902 1.91275 1.88302 1.88698 1.88803 2.10875 2.06615 2.10430 2.08989 2.09405 2.09864 2.09719 2.06330 2.12269 2.00846 2.14431 2.12954 2.04748 2.10001 2.13569 2.10934 2.07777 2.09604 2.08470 2.09327 2.10522 2.08209 2.09588 2.10521 2.12468 2.06835 2.09015 1.93779 1.93505 1.94089 1.89896 1.89355 1.85502 2.09636 2.08596 2.10086 2.08622 2.09619 2.10078 1.29782 -2.83797 -0.78020 3.00143 -0.14570 -1.20033 2.03657 2.90206 -0.28379 -1.25220 0.90016 2.94728 2.80641 -1.32442 0.72270 0.99307 -1.11628 3.06098 -3.06126 1.11258 -0.99335 -3.07515 1.10375 -1.00771 0.97657 -1.12772 3.04400 -2.11467 1.99566 -0.03082 2.12117 -0.05169 -2.07816 -0.04660 -2.21945 2.03726 1.00972 -1.07913 3.11499 3.12546 1.03660 -1.05246 -1.01039 -3.09924 1.09488 0.07215 3.11634 -3.06426 -0.02006 -3.12513 -0.02090 0.01075 3.11498 3.06148 -0.08166 0.01495 -3.12820 0.00357 3.13588 -3.10056 0.03176 -0.00046 3.14134 -3.14045 0.00135 3.10135 -0.04376 0.00359 -3.14152 -3.09959 0.03789 -0.00526 3.13222 0.00029 3.13976 -3.13771 0.00175 -3.08976 -0.97666 1.08322 0.04814 2.16124 -2.06206 -0.00882 3.13256 -3.14104 0.00034 0.00300 3.13945 -3.13446 0.00200 -0.00241 -3.14134 3.14133 0.00241 0.00073 3.13965 -3.13568 0.00324 -0.00002 0.00004 0.00001 -0.00001 -0.00002 0.00000 -0.00005 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00004 -0.00004 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00004 0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 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0.00089 0.00105 -0.00018 -0.00006 -0.00013 -0.00004 0.00008 0.00001 -0.00004 -0.00009 -0.00002 -0.00018 -0.00023 -0.00016 -0.00006 -0.00007 -0.00001 0.00003 0.00002 0.00009 0.00041 0.00028 0.00041 0.00041 0.00028 0.00041 0.00039 0.00025 0.00039 0.00008 0.00008 0.00016 0.00000 0.00000 0.00008 0.00017 0.00016 0.00024 0.00012 0.00015 0.00018 0.00020 -0.00009 -0.00002 -0.00014 -0.00008 -0.00009 -0.00005 -0.00011 -0.00006 -0.00001 0.00005 -0.00007 -0.00001 -0.00004 0.00005 -0.00009 0.00001 0.00011 0.00018 -0.00005 0.00002 -0.00012 -0.00013 0.00005 0.00004 0.00000 0.00003 -0.00006 -0.00003 -0.00101 -0.00095 -0.00098 -0.00094 -0.00089 -0.00091 0.00010 0.00000 0.00004 -0.00005 -0.00001 0.00000 0.00000 0.00001 0.00004 0.00000 0.00001 -0.00003 -0.00003 0.00000 -0.00004 -0.00001 -0.00003 0.00005 0.00003 -0.00003 -0.00002 0.00003 -0.00010 -0.00004 -0.00005 0.00001 0.00005 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00002 -0.00001 -0.00004 0.00000 -0.00001 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0.00006 -0.00009 -0.00005 -0.00012 -0.00009 -0.00014 -0.00007 -0.00002 -0.00007 0.00000 -0.00004 -0.00009 -0.00002 0.00006 0.00005 -0.00001 -0.00003 -0.00003 -0.00010 -0.00003 -0.00003 -0.00010 -0.00007 -0.00003 0.00006 0.00010 0.00001 0.00005 -0.00013 -0.00010 -0.00001 -0.00004 -0.00003 -0.00006 0.00009 -0.00003 0.00005 -0.00006 -0.00001 -0.00014 0.00002 -0.00011 0.00005 0.00002 0.00001 -0.00002 -0.00005 -0.00010 0.00000 -0.00005 0.00002 -0.00003 0.00006 0.00000 0.00086 0.00084 0.00084 0.00083 0.00080 0.00081 -0.00002 0.00011 0.00010 0.00023 -0.00004 -0.00003 0.00001 0.00002 -0.00006 -0.00001 -0.00001 0.00005 0.00007 0.00002 0.00006 0.00001 0.00001 0.00014 0.00009 -0.00006 -0.00008 -0.00002 -0.00009 -0.00005 0.00002 -0.00002 0.00006 0.00001 0.00000 0.00001 0.00001 -0.00007 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00002 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00003 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00003 0.00000 0.00000 -0.00014 -0.00013 0.00010 -0.00004 -0.00002 -0.00013 0.00006 -0.00001 -0.00009 0.00019 -0.00003 0.00017 0.00005 0.00002 0.00001 -0.00018 -0.00009 -0.00001 0.00001 -0.00005 0.00001 0.00003 0.00001 -0.00002 -0.00003 0.00005 0.00006 -0.00001 0.00008 -0.00005 -0.00002 -0.00006 -0.00001 -0.00006 0.00004 0.00002 0.00000 0.00001 -0.00019 0.00016 0.00004 -0.00008 0.00003 0.00005 -0.00007 0.00004 0.00003 -0.00006 0.00008 -0.00002 0.00004 0.00001 -0.00005 0.00003 0.00002 -0.00005 0.00002 0.00003 -0.00005 -0.00003 -0.00001 0.00003 -0.00003 -0.00003 0.00007 0.00000 0.00004 -0.00005 0.00001 0.00002 -0.00001 0.00004 0.00000 -0.00004 -0.00001 0.00005 -0.00004 0.00127 0.00113 0.00113 -0.00112 -0.00131 -0.00204 -0.00210 0.00240 0.00260 -0.00030 -0.00013 -0.00020 -0.00032 -0.00015 -0.00022 0.00001 0.00004 0.00007 0.00002 0.00005 0.00008 0.00003 0.00005 0.00005 -0.00006 -0.00003 -0.00003 0.00032 0.00013 0.00033 0.00039 0.00021 0.00041 0.00035 0.00016 0.00036 0.00014 0.00013 0.00014 -0.00002 -0.00003 -0.00002 0.00014 0.00013 0.00014 0.00006 0.00012 0.00024 0.00030 -0.00007 0.00003 -0.00027 -0.00017 -0.00010 -0.00008 -0.00014 -0.00012 0.00008 0.00002 -0.00001 -0.00008 -0.00005 -0.00009 -0.00007 -0.00010 0.00017 0.00019 -0.00003 -0.00001 -0.00016 -0.00023 0.00005 -0.00002 0.00002 0.00000 -0.00001 -0.00003 -0.00015 -0.00011 -0.00014 -0.00012 -0.00009 -0.00011 0.00008 0.00012 0.00014 0.00018 -0.00005 -0.00004 0.00001 0.00003 -0.00002 0.00000 0.00000 0.00002 0.00004 0.00002 0.00002 0.00000 2.81761 2.64350 2.67916 2.68417 2.80532 2.79470 2.79558 2.94471 2.89153 2.09641 2.11371 2.08751 2.08398 2.08697 2.08883 2.69578 2.67796 2.08634 2.11553 2.08687 2.08751 2.11372 2.08721 2.65685 2.67424 2.07544 2.67413 2.06843 2.68606 2.66658 2.67346 2.86196 2.66849 2.07065 2.06883 2.66997 2.06899 2.67489 2.07284 2.08532 2.08859 2.08964 2.66955 2.07092 2.06992 2.07297 2.09184 1.96592 1.96090 1.95281 1.93910 1.81906 1.88142 1.98717 1.89817 1.93562 1.96232 1.94659 1.88825 1.90965 1.88781 1.86564 1.93078 1.92682 1.92355 1.88770 1.90253 1.89156 2.01875 2.18358 2.08084 1.92589 1.97067 1.91314 1.88345 1.88023 1.88784 1.91169 1.97896 1.91279 1.88304 1.88698 1.88804 2.10855 2.06630 2.10435 2.08981 2.09408 2.09869 2.09712 2.06334 2.12272 2.00841 2.14439 2.12952 2.04752 2.10002 2.13564 2.10937 2.07778 2.09599 2.08472 2.09330 2.10517 2.08206 2.09588 2.10524 2.12465 2.06832 2.09021 1.93779 1.93509 1.94084 1.89896 1.89357 1.85501 2.09640 2.08596 2.10082 2.08621 2.09623 2.10074 1.29910 -2.83684 -0.77907 3.00031 -0.14701 -1.20238 2.03448 2.90445 -0.28119 -1.25250 0.90003 2.94708 2.80609 -1.32457 0.72248 0.99308 -1.11624 3.06105 -3.06123 1.11263 -0.99327 -3.07512 1.10380 -1.00766 0.97651 -1.12776 3.04397 -2.11435 1.99579 -0.03048 2.12157 -0.05148 -2.07776 -0.04625 -2.21929 2.03762 1.00987 -1.07900 3.11513 3.12544 1.03657 -1.05248 -1.01025 -3.09912 1.09502 0.07221 3.11646 -3.06402 -0.01976 -3.12520 -0.02088 0.01048 3.11480 3.06138 -0.08175 0.01481 -3.12832 0.00365 3.13590 -3.10057 0.03168 -0.00052 3.14125 -3.14052 0.00125 3.10151 -0.04357 0.00355 -3.14152 -3.09975 0.03766 -0.00521 3.13220 0.00031 3.13975 -3.13772 0.00172 -3.08990 -0.97677 1.08309 0.04803 2.16115 -2.06217 -0.00874 3.13268 -3.14089 0.00052 0.00295 3.13942 -3.13444 0.00203 -0.00244 -3.14134 3.14133 0.00243 0.00077 3.13967 -3.13565 0.00324 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000010 0.007346 0.001648 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.343721e-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 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 19 20 20 21 4 7 10 13 5 8 9 5 6 22 23 24 25 26 27 10 11 28 29 30 31 32 33 12 15 34 16 35 14 17 18 19 16 36 37 20 38 21 39 40 41 42 21 43 44 1.491 1.3988 1.4177 1.4204 1.4846 1.4789 1.4794 1.5583 1.5301 1.1094 1.1185 1.1047 1.1028 1.1044 1.1054 1.4266 1.4171 1.104 1.1195 1.1043 1.1047 1.1185 1.1045 1.4059 1.4152 1.0983 1.4151 1.0946 1.4214 1.4111 1.4147 1.5145 1.4121 1.0957 1.0948 1.4129 1.0949 1.4155 1.0969 1.1035 1.1052 1.1058 1.4126 1.0959 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 10 5 5 8 1 1 1 5 5 6 3 3 3 4 4 23 4 4 4 25 25 26 1 1 10 3 3 3 28 28 29 3 3 3 31 31 32 2 2 7 7 7 15 10 10 16 2 2 14 13 13 18 11 11 16 12 12 15 13 13 20 14 14 21 14 14 14 40 40 41 17 17 21 18 18 20 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 7 13 8 9 9 5 6 22 6 22 22 4 23 24 23 24 24 25 26 27 26 27 27 10 11 11 28 29 30 29 30 30 31 32 33 32 33 33 7 12 12 15 34 34 16 35 35 14 17 17 18 19 19 16 36 36 15 37 37 20 38 38 21 39 39 40 41 42 41 42 42 21 43 43 20 44 44 118.7803 119.8607 112.6333 112.3536 111.889 111.1096 104.2211 107.7983 113.8614 108.7464 110.9046 112.4227 111.529 108.1876 109.4141 108.1735 106.8984 110.6257 110.3982 110.2139 108.1566 109.0054 108.3778 115.6675 125.1115 119.2203 110.3418 112.9119 109.6103 107.9168 107.7308 108.1684 109.5321 113.3896 109.5925 107.8889 108.1158 108.1761 120.8223 118.3815 120.5677 119.7417 119.9802 120.2433 120.16 118.2185 121.6214 115.0764 122.8598 122.0135 117.312 120.3215 122.3661 120.8563 119.0474 120.0942 119.4444 119.9353 120.6203 119.2948 120.0853 120.6195 121.7353 118.5079 119.7567 111.0274 110.8704 111.2047 108.8022 108.4926 106.2849 120.1124 119.5165 120.3704 119.5314 120.1026 120.3658 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 7 7 7 4 4 13 13 10 10 8 8 8 9 9 9 5 5 5 9 9 9 5 5 5 8 8 8 1 1 1 6 6 6 22 22 22 1 1 1 5 5 5 22 22 22 1 1 11 11 1 1 10 10 2 2 7 7 7 7 34 34 10 10 35 35 2 2 17 17 2 2 14 14 13 13 19 19 13 13 13 18 18 18 11 11 36 36 13 13 38 38 14 14 39 39 17 17 43 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 4 4 4 7 7 10 10 13 13 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 16 16 16 16 20 20 20 20 21 21 21 21 21 21 21 5 6 22 10 11 7 12 14 17 4 23 24 4 23 24 28 29 30 28 29 30 31 32 33 31 32 33 3 23 24 3 23 24 3 23 24 25 26 27 25 26 27 25 26 27 2 12 2 12 15 34 15 34 16 35 16 35 16 36 16 36 15 37 15 37 18 19 18 19 20 38 20 38 21 39 21 39 40 41 42 40 41 42 12 37 12 37 21 43 21 43 20 44 20 44 18 44 18 74.3598 -162.6037 -44.702 171.9691 -8.3478 -68.7739 116.6871 166.2755 -16.2598 -71.7458 51.5752 168.8666 160.7954 -75.8837 41.4077 56.8987 -63.9582 175.3812 -175.397 63.7461 -56.9145 -176.1929 63.24 -57.7378 55.9534 -64.6137 174.4085 -121.1615 114.3429 -1.7656 121.5342 -2.9615 -119.07 -2.6697 -127.1654 116.7261 57.8529 -61.8298 178.4758 179.0756 59.3928 -60.3015 -57.8909 -177.5736 62.732 4.1339 178.5534 -175.5691 -1.1496 -179.0567 -1.1977 0.616 178.475 175.41 -4.679 0.8566 -179.2324 0.2044 179.6727 -177.6488 1.8195 -0.0266 179.9853 -179.9344 0.0775 177.694 -2.5072 0.2056 -179.9956 -177.5932 2.1711 -0.3015 179.4628 0.0166 179.8948 -179.7778 0.1004 -177.0299 -55.9584 62.0642 2.7584 123.8299 -118.1475 -0.5055 179.4825 -179.9683 0.0197 0.172 179.8775 -179.591 0.1145 -0.1382 -179.9853 179.9851 0.138 0.0419 179.8886 -179.6611 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 262.19809999999984 AuxInfo=1/0/N:19,6,8,9,21,20,15,16,18,17,11,12,5,14,4,13,7,10,3,1,2/E:(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,16.3,17.3,18.3/rA:44OONCCCC3CCC3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s3s4;s4;s1;s3;s3;s2s7;s7;s10;s2;s13;s11;s12s15;s13;s14;s14;s17;s18s20;s4;s5;s5;s6;s6;s6;s8;s8;s8;s9;s9;s9;s11;s12;s15;s16;s17;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.732219 0.000000 3.519627 6.065241 0.000000 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5.890946 7.063236 8.449980 9.851542 9.017620 9.422331 10.083913 4.595240 2.781635 2.917052 6.210459 5.315740 5.037037 3.823708 2.678020 3.130762 1.797349 0.000000 4.482229 6.423272 2.122366 4.010728 2.696645 5.272267 4.326308 3.402002 1.104506 5.463205 3.614474 5.925674 7.291135 8.198115 4.295617 5.427055 7.584843 9.255005 8.284485 8.727933 9.503987 4.209344 3.270736 2.323683 6.158596 5.470337 5.455232 4.233584 3.811641 3.664045 1.788565 1.800499 0.000000 2.777276 4.650510 2.355584 2.623954 2.626864 4.137756 2.184011 3.446431 3.131463 3.451274 1.098279 3.931483 5.280161 6.477553 2.185067 3.452240 5.173772 7.395490 7.026370 6.308071 7.336267 2.254492 3.741335 2.613056 4.575491 4.742339 4.593737 3.516317 4.400124 3.788373 3.517392 4.134549 2.942100 0.000000 4.543129 2.614274 7.091070 5.886148 6.501387 6.863577 3.438801 8.281868 7.631525 2.151757 3.927770 1.094566 3.627572 4.692761 3.445629 2.196534 4.053359 5.842674 4.983696 5.359188 6.135228 5.982771 7.395754 5.888617 6.721884 7.007864 7.866313 8.125696 9.084308 8.788966 8.198024 8.433993 6.922019 5.025591 0.000000 4.660799 5.326204 4.598301 5.005278 5.008191 6.495256 3.436914 5.672201 4.824776 3.911378 2.170040 3.437201 6.214482 7.549864 1.095741 2.178608 6.089062 8.581499 8.045029 7.353655 8.511361 4.586864 6.110377 4.663762 6.758122 7.044502 7.046581 5.817093 6.669438 5.684661 4.863342 5.895414 4.272733 2.500542 4.359632 0.000000 5.331901 4.601276 6.607845 6.261781 6.554399 7.587244 3.937234 7.794814 6.895457 3.435321 3.452284 2.178808 5.618541 6.884354 2.183427 1.094777 5.680430 7.989619 7.263648 7.000598 8.054599 6.056182 7.610306 5.983559 7.631171 7.956928 8.394048 7.808382 8.735928 7.997423 7.147784 7.863462 6.154603 4.357951 2.535350 2.519147 0.000000 3.197579 2.741966 6.174493 4.166991 5.511327 4.614909 2.926922 6.816569 7.332691 2.605484 3.786611 3.299667 2.176876 3.463562 4.280498 4.087486 1.094861 3.914000 4.723631 2.184219 3.444156 3.985913 6.287856 5.533145 3.990857 5.102620 5.511653 6.198498 7.602261 7.429668 7.909614 8.105446 7.129763 4.492617 3.705137 5.204954 4.917275 0.000000 5.719297 4.559726 9.144914 6.668537 7.856106 6.043261 6.371969 9.698248 10.230579 5.824373 7.755442 6.831747 3.416022 2.164705 8.530691 8.138291 3.916115 1.096901 2.767022 3.437136 2.179008 7.198404 7.991846 7.798514 5.338957 5.692030 6.934862 9.091248 9.993416 10.657158 11.143353 10.550898 10.044227 8.357646 6.731867 9.600009 8.967000 5.010893 0.000000 5.408174 3.880491 8.749679 6.551446 7.360242 6.207744 5.947362 9.582356 9.552110 5.268355 7.348170 6.211059 3.463678 2.170413 8.045690 7.562300 4.646466 2.673403 1.103502 4.888304 4.086208 7.318654 7.458602 6.997171 5.887077 5.581603 7.202282 9.230052 9.817011 10.572653 10.550540 9.777904 9.172705 8.017849 6.041404 9.132311 8.358447 5.605308 2.412501 0.000000 3.964034 2.729118 7.150713 5.152270 5.772430 5.075085 4.477719 8.105467 7.849782 3.951895 5.834723 4.998203 2.836941 2.169757 6.585280 6.241802 4.183403 3.312661 1.105238 4.866784 4.523269 5.995753 5.930665 5.294771 4.998862 4.439005 6.112297 7.881693 8.361223 9.075691 8.855706 8.083828 7.417829 6.466446 5.043831 7.644291 7.107371 4.924194 3.567261 1.795954 0.000000 5.012294 2.779214 8.387827 6.386596 7.123003 6.464826 5.130492 9.412038 9.079649 4.141303 6.443293 4.804729 2.882823 2.174369 6.881043 6.186361 4.217634 3.285024 1.105783 4.875888 4.507159 7.058738 7.452710 6.580083 6.214232 5.995785 7.547666 9.144548 9.801712 10.308256 10.016185 9.446125 8.537991 7.276135 4.467755 7.962079 6.866198 4.969269 3.515761 1.792916 1.769103 0.000000 4.941548 4.653295 7.825634 5.556965 7.093157 5.335833 5.188335 8.101869 9.163459 4.986019 6.086460 5.747792 3.428973 3.951920 6.713461 6.574748 2.173229 3.440764 5.466143 1.095881 2.182182 5.358818 7.629180 7.363312 4.329864 5.819085 6.041111 7.242273 8.751394 8.759740 9.746365 9.824386 9.160177 6.576409 5.962642 7.563460 7.339304 2.510489 4.348100 5.966573 5.941234 5.949668 0.000000 5.979491 5.325170 9.173626 6.673597 8.130509 6.012390 6.561954 9.465738 10.468985 6.207847 7.753311 7.146119 3.907414 3.459025 8.513986 8.256422 3.442964 2.181452 4.747128 2.181695 1.095354 6.841803 8.394642 8.333019 5.009199 6.089701 6.739704 8.643892 9.887990 10.301319 11.225501 10.931508 10.445958 8.261818 7.174540 9.484978 9.065306 4.353435 2.509296 4.769877 5.434397 5.406106 2.520434 0.000000 0.4492663 0.1930774 0.1578462 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= 250 250 250 250 250 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 14878 NPrTT= 75201 LenC2= 13184 LenP2D= 41286. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 6.17D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 251 251 251 251 251 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -903.279170566971 -903.391338728457 -0.112168161485 -903.588050067729 -0.196711339272 -903.059452816900 0.528597250830 -903.601329946473 -0.541877129573 -903.661507580175 -0.060177633702 -903.661959415296 -0.000451835121 -903.662051255847 -0.000091840551 -903.662056335649 -0.000005079802 -903.662006634778 0.000049700871 -903.662006731492 -0.000000096714 -903.662007142197 -0.000000410705 -903.662007366094 -0.000000223896 -903.662007385442 -0.000000019348 -903.662007386555 -0.000000001113 -903.662007386674 -0.000000000119 -903.662007386681 -0.000000000007 -903.662007387 17 8.998636913917e+02 -5.482099062744e+03 1.989647296845e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795342. IVT= 218318 IEndB= 218318 NGot= 939524096 MDV= 398215923 LenX= 398215923 LenY= 398149946 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.34464105e+00 3.67936078e-01 -1.83365004e-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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006576364 0.004405905 -0.007965246 -0.002936937 0.001565986 0.004454418 -0.006786457 0.020015592 0.006853803 0.011829403 0.010040157 -0.006113465 -0.005005728 -0.012452295 0.007002653 0.001794296 -0.001727597 -0.009680258 0.012520897 -0.001367282 0.003849988 0.004305359 -0.016571511 0.002435155 0.001722899 -0.014526065 -0.000551591 -0.000065819 -0.003013792 0.009687334 -0.010625438 -0.000364982 -0.002545358 0.001751069 -0.001144415 0.002446295 0.010065253 0.012227292 -0.002648514 -0.003426975 -0.003714627 -0.000624829 -0.007660656 -0.006143951 0.005242036 0.003341316 -0.008633178 0.008349046 -0.003323950 -0.004061208 0.001508205 0.002391519 0.001627634 -0.005464995 -0.001992848 0.008255068 0.011958052 -0.004184387 -0.008351519 -0.004085779 0.005344839 0.002198492 -0.010481794 -0.002514374 0.005629386 0.001640506 -0.003391676 0.001736779 -0.003241204 -0.005294027 -0.004300124 -0.003921825 0.000348968 -0.003214952 -0.001036792 -0.000297692 0.003434433 0.003570232 -0.006732229 0.001754484 -0.003591835 0.000934886 -0.000101983 -0.002262778 -0.000401572 0.010598140 0.001029246 -0.001800623 -0.000542260 0.000494180 -0.002506256 -0.000378711 -0.000099366 -0.001517051 0.010099657 -0.001486218 0.001536255 0.000501219 0.000580818 -0.002698530 0.002050458 -0.001149319 0.003226184 0.000930039 -0.000016494 -0.002973669 -0.001924835 0.001877906 0.000789689 -0.003605529 0.003790253 -0.002646975 -0.003820035 0.002349594 0.002829801 0.004317889 -0.001232773 0.001918643 0.003544851 -0.004435720 0.000699017 -0.000682505 -0.000245598 0.004670183 0.000066970 0.002618921 -0.001435680 -0.003834797 -0.003011756 0.001622706 -0.000522281 -0.005845136 0.020015592 0.005496020 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -903.674151990939 -903.674178852586 -0.000026861647 -903.674178685434 0.000000167152 -903.674178995618 -0.000000310185 -903.674179014799 -0.000000019181 -903.674179018508 -0.000000003708 -903.674179018785 -0.000000000277 -903.674179018720 0.000000000065 -903.674179018788 -0.000000000068 -903.674179019 9 8.990438379223e+02 -5.441638520706e+03 1.969895897983e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795342. IVT= 218318 IEndB= 218318 NGot= 939524096 MDV= 398215923 LenX= 398215923 LenY= 398149946 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= 32896 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.787797 -18.784530 -14.002933 -9.960925 -9.960689 -9.956209 -9.951737 -9.926474 -9.920191 -9.918020 -9.902976 -9.902859 -9.902315 -9.899521 -9.896607 -9.895795 -9.893264 -9.893139 -9.890539 -9.888727 -9.877597 -0.974380 -0.955438 -0.846057 -0.775659 -0.761204 -0.716751 -0.692099 -0.677826 -0.663645 -0.648340 -0.646135 -0.635156 -0.606115 -0.574031 -0.564317 -0.543653 -0.525319 -0.518053 -0.512203 -0.484478 -0.467225 -0.437767 -0.430725 -0.425460 -0.421346 -0.412676 -0.411969 -0.404827 -0.381963 -0.380875 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0.05978 0.10280 1.17432 0.81406 0.74770 0.54783 0.94422 0.84702 0.84610 0.17639 0.10466 0.14875 1.17438 0.81407 0.75317 0.53919 0.94598 0.83313 0.84124 0.15606 0.14502 0.13995 1.17447 0.81386 0.77528 0.34536 0.86096 0.92056 0.74258 0.08937 0.01636 0.02388 1.17437 0.81396 0.75457 0.39329 0.82749 0.85705 0.90528 0.06929 -0.02580 -0.08770 1.17441 0.81412 0.75204 0.55038 0.92707 0.83884 0.83902 0.04464 0.16082 0.16021 1.17439 0.81418 0.75173 0.52683 0.90460 0.85156 0.85700 -0.03725 0.19540 0.19780 1.17433 0.81410 0.75046 0.51146 0.85060 0.87814 0.90603 0.22550 0.16884 0.06351 1.17441 0.81407 0.75323 0.54184 0.82919 0.88062 0.89857 0.23644 0.19002 0.07128 1.17419 0.81431 0.72405 0.72129 0.92454 0.88875 0.91806 0.23169 0.18819 0.20484 1.17441 0.81415 0.75357 0.53361 0.82119 0.88195 0.90087 0.15726 0.14337 0.06343 1.17439 0.81419 0.75215 0.51998 0.82623 0.86640 0.91890 0.16428 0.05856 0.15591 0.51516 0.26249 0.51147 0.27910 0.51254 0.23060 0.50809 0.24392 0.50824 0.26060 0.50891 0.28631 0.51561 0.25390 0.50826 0.29902 0.51294 0.25921 0.51288 0.26556 0.50915 0.29408 0.51271 0.25143 0.50450 0.18026 0.51186 0.23332 0.51614 0.25962 0.51563 0.25723 0.51286 0.23486 0.51682 0.25452 0.51179 0.27843 0.50659 0.25042 0.50704 0.25449 0.51635 0.26067 0.51630 0.26160 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 O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.273519 -0.311373 -0.118084 0.029942 -0.409159 -0.740009 0.231335 -0.617780 -0.612908 0.157856 -0.351050 -0.342185 0.237328 0.318197 -0.261539 -0.236245 -0.342966 -0.389665 -0.789910 -0.243815 -0.250986 0.222350 0.209433 0.256866 0.247991 0.231160 0.204778 0.230491 0.192720 0.227850 0.221558 0.196769 0.235853 0.315242 0.254824 0.224246 0.227138 0.252277 0.228661 0.209782 0.242989 0.238474 0.222974 0.222106 0.00000 -1.48996857e+00 2.92093277e-01 -1.80594875e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7871 0.7424 -0.4590 3.8864 -113.7292 -121.4372 -120.7622 -1.4777 -1.8109 -2.4199 4.9137 -2.7943 -2.1193 -1.4777 -1.8109 -2.4199 -81.9264 -22.2476 -69.8573 -4.5900 22.6490 -14.0258 0.1877 -29.1791 -12.5265 -9.0981 -5774.1355 -1437.0743 -2449.7645 309.2781 657.6210 249.1066 277.6055 640.8151 268.8482 -1203.5698 -1325.8059 -589.9841 52.0153 226.8418 68.0953 0 -903.674179 3.957E-9 1.539E-5 3.6531866,-2.0775257,-1.5756609,-1.0986499,-1.346366,-1.7991601 C01 [X(C18H23N1O2)] -1.4899686 0.2920933 -0.1805949 @ -0.000026800 0.000038046 -0.000030510 -0.000023670 0.000076962 -0.000020031 -0.000016479 0.000045199 0.000019293 0.000037004 -0.000016441 0.000014214 -0.000025070 -0.000032092 0.000001933 -0.000007540 0.000020828 0.000005196 0.000015722 -0.000034471 0.000026028 0.000010070 0.000000739 0.000020744 0.000025117 -0.000000001 -0.000020872 0.000009175 -0.000053062 0.000023493 -0.000008096 0.000005734 -0.000009680 -0.000002175 -0.000008962 -0.000017148 0.000005208 -0.000044841 -0.000008229 0.000017047 0.000009094 0.000005904 -0.000007391 -0.000008812 -0.000013345 0.000009899 0.000006997 -0.000002565 -0.000011509 0.000011957 0.000003906 0.000007972 0.000009392 0.000004641 -0.000008934 -0.000019761 -0.000017261 -0.000003175 0.000005332 0.000005713 0.000001966 0.000012358 0.000001440 -0.000001018 0.000001753 -0.000004443 0.000001007 0.000016957 0.000002702 0.000000984 0.000001859 -0.000003733 0.000005696 -0.000001495 0.000003894 0.000005755 0.000006869 0.000004744 -0.000003289 -0.000004908 0.000006385 -0.000006278 0.000002844 -0.000005746 0.000002511 -0.000000824 -0.000001127 -0.000007768 -0.000002728 -0.000007915 -0.000001615 -0.000012564 -0.000004943 0.000002934 -0.000010072 -0.000003718 0.000000683 -0.000010387 0.000000002 0.000004618 -0.000005417 0.000002082 0.000000703 -0.000008030 -0.000000633 0.000001108 -0.000005238 -0.000000687 -0.000002985 -0.000015110 -0.000008315 -0.000003323 -0.000001114 0.000000121 -0.000000038 0.000008069 0.000007178 0.000000725 0.000008146 0.000003886 0.000000586 0.000002995 0.000014262 -0.000000934 -0.000004428 0.000013829 0.000002607 0.000005827 -0.000007800 -0.000001007 0.000002798 -0.000002887 262.19809999999984 AuxInfo=1/0/N:19,6,8,9,21,20,15,16,18,17,11,12,5,14,4,13,7,10,3,1,2/E:(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,16.3,17.3,18.3/rA:44OONCCCC3CCC3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s3s4;s4;s1;s3;s3;s2s7;s7;s10;s2;s13;s11;s12s15;s13;s14;s14;s17;s18s20;s4;s5;s5;s6;s6;s6;s8;s8;s8;s9;s9;s9;s11;s12;s15;s16;s17;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000213385 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C18H23NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.19809999999984 0 1 AuxInfo=1/0/N:19,6,8,9,21,20,15,16,18,17,11,12,5,14,4,13,7,10,3,1,2/E:(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,16.3,17.3,18.3/rA:44OONCCCC3CCC3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s3s4;s4;s1;s3;s3;s2s7;s7;s10;s2;s13;s11;s12s15;s13;s14;s14;s17;s18s20;s4;s5;s5;s6;s6;s6;s8;s8;s8;s9;s9;s9;s11;s12;s15;s16;s17;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4031.inp" -scrdir="/scratch/" chk=000213385-Freq.chk nprocshared=4 mem=3GB #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 000213385 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000182 0.000052 0.077944 0.024851 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.077530e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1669.0246138188 256 596 256 77 77 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 44 44 44 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 0 262.19809999999984 AuxInfo=1/0/N:19,6,8,9,21,20,15,16,18,17,11,12,5,14,4,13,7,10,3,1,2/E:(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,16.3,17.3,18.3/rA:44OONCCCC3CCC3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s3s4;s4;s1;s3;s3;s2s7;s7;s10;s2;s13;s11;s12s15;s13;s14;s14;s17;s18s20;s4;s5;s5;s6;s6;s6;s8;s8;s8;s9;s9;s9;s11;s12;s15;s16;s17;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.760657 0.000000 3.588497 6.126831 0.000000 1.491006 4.246825 2.529234 0.000000 2.514955 5.100851 1.484554 1.558303 0.000000 2.384390 4.801856 3.657472 1.530124 2.588183 0.000000 1.398806 2.473368 3.853720 2.487574 3.175665 3.691493 0.000000 4.481702 7.177860 1.478901 3.117488 2.465937 3.794052 4.946234 0.000000 4.648546 6.925575 1.479405 3.827217 2.462338 4.948278 4.715705 2.450943 0.000000 2.391756 1.417703 5.251374 3.763869 4.495437 4.723027 1.426581 6.372223 5.998906 0.000000 2.499034 3.755943 3.326512 2.940913 3.223949 4.400236 1.417119 4.468958 4.024242 2.452990 0.000000 3.695288 2.425176 6.026050 4.943118 5.513761 6.039981 2.460050 7.212343 6.591780 1.405948 2.833607 0.000000 3.041277 1.420435 6.608632 4.364392 5.532923 4.532061 3.175151 7.430784 7.621709 2.456174 4.508148 3.495477 0.000000 3.956019 2.397793 7.521617 5.176740 6.284017 4.997864 4.376591 8.293805 8.510782 3.700049 5.769747 4.721261 1.421394 0.000000 3.765484 4.230714 4.461528 4.353755 4.546813 5.794831 2.449619 5.613089 4.878255 2.815653 1.415152 2.441529 5.139057 6.464426 0.000000 4.237598 3.726093 5.704142 5.187566 5.541791 6.498454 2.842474 6.895067 6.115949 2.445064 2.458958 1.415093 4.741578 6.036398 1.412089 0.000000 3.296050 2.486734 6.616595 4.357613 5.739538 4.505948 3.363279 7.248656 7.786185 2.912354 4.482625 3.806775 1.411080 2.477504 5.097722 4.828525 0.000000 4.847786 3.689116 8.329369 5.851660 7.111200 5.374709 5.413675 8.907208 9.446766 4.869012 6.770407 5.879559 2.422219 1.414728 7.521873 7.149920 2.819214 0.000000 4.512952 2.788655 7.918321 5.770113 6.582818 5.638302 4.918536 8.827450 8.709258 4.177104 6.306960 5.113754 2.547071 1.514480 6.956900 6.459784 3.857133 2.566918 0.000000 4.343637 3.759613 7.538580 5.159545 6.647355 4.935502 4.654119 7.961574 8.812548 4.320158 5.736588 5.193553 2.436902 2.856058 6.409403 6.186298 1.412899 2.443447 4.370335 0.000000 5.023085 4.230215 8.348285 5.855833 7.284055 5.355317 5.542119 8.765797 9.594206 5.131556 6.771037 6.089212 2.812083 2.472201 7.513511 7.228448 2.448379 1.415504 3.871254 1.412646 0.000000 2.113059 4.680180 2.502503 1.109379 2.184079 2.187092 2.654384 2.852650 3.926391 3.977848 2.727502 4.988753 4.728788 5.714762 4.065581 5.030964 4.407698 6.297128 6.496177 5.165978 6.069835 0.000000 3.216155 5.749664 2.161858 2.199554 1.118498 2.572990 4.119939 2.693039 2.881028 5.353250 4.322885 6.459459 6.079490 6.621737 5.645451 6.590082 6.369116 7.365686 6.809652 7.147635 7.614802 2.963782 0.000000 2.463881 4.631959 2.109006 2.173100 1.104657 3.293397 2.853232 3.395359 2.557572 4.014903 2.952500 4.944072 5.316917 6.062524 4.137864 5.001287 5.741049 7.065815 6.167135 6.801373 7.403161 2.881260 1.785944 0.000000 2.605266 4.605076 4.517710 2.178592 3.540452 1.102797 3.833652 4.601077 5.879110 4.664196 4.676979 5.983469 4.032790 4.472638 5.994112 6.557685 3.787381 4.631012 5.355473 3.993894 4.418313 2.521669 3.661176 4.164997 0.000000 2.636725 4.740204 4.157376 2.176893 2.842431 1.104370 4.025716 4.453191 5.248279 4.895735 4.903659 6.266312 4.526676 4.730011 6.276906 6.863382 4.808308 5.168140 5.113639 5.246718 5.417745 3.103106 2.543695 3.308219 1.787407 0.000000 3.369427 5.891660 3.622046 2.175291 2.847119 1.105356 4.585310 3.337588 4.915712 5.724954 5.068705 6.993491 5.606356 6.050718 6.472805 7.320573 5.468948 6.317282 6.693328 5.777322 6.196939 2.547810 2.591786 3.775953 1.797753 1.791979 0.000000 4.188758 6.895656 2.131018 2.762009 2.706320 3.222886 4.764349 1.104048 3.408449 6.163577 4.443250 7.079864 6.952856 7.811802 5.654362 6.869931 6.614187 8.286321 8.502527 7.190070 8.012413 2.287927 2.977066 3.747377 3.852177 4.073046 2.694078 0.000000 5.046949 7.778190 2.174743 3.638091 2.807234 3.983325 5.700406 1.119487 2.788891 7.106726 5.375908 8.037275 7.999011 8.716816 6.568821 7.810944 7.915863 9.292848 9.148921 8.560597 9.229555 3.629673 2.567278 3.737303 4.896614 4.457165 3.339667 1.797951 0.000000 5.337700 7.949129 2.122004 4.053262 3.414908 4.823650 5.596872 1.104312 2.678176 7.012475 4.876109 7.699172 8.248126 9.201502 5.831809 7.193993 7.976807 9.823206 9.776469 8.707089 9.607646 3.593816 3.734452 4.217134 5.549105 5.537524 4.352502 1.783546 1.801033 0.000000 5.482703 7.733238 2.121716 4.618248 3.412582 5.766008 5.405456 2.669773 1.104659 6.688850 4.487585 7.139666 8.426241 9.401721 5.149719 6.472882 8.470808 10.315220 9.676945 9.489918 10.366673 4.488724 3.866985 3.587676 6.637531 6.187419 5.638855 3.666195 3.103496 2.419632 0.000000 5.205164 7.518393 2.180268 4.312940 2.803595 5.183029 5.478959 2.802449 1.118530 6.737539 4.975209 7.427741 8.187087 8.936056 5.890945 7.063236 8.449980 9.851542 9.017620 9.422331 10.083913 4.595240 2.781635 2.917052 6.210459 5.315741 5.037037 3.823707 2.678020 3.130762 1.797349 0.000000 4.482229 6.423272 2.122366 4.010728 2.696645 5.272267 4.326308 3.402002 1.104507 5.463205 3.614474 5.925674 7.291135 8.198116 4.295617 5.427055 7.584843 9.255005 8.284486 8.727933 9.503988 4.209344 3.270736 2.323684 6.158596 5.470337 5.455232 4.233584 3.811641 3.664044 1.788564 1.800499 0.000000 2.777276 4.650511 2.355584 2.623955 2.626864 4.137756 2.184012 3.446431 3.131462 3.451274 1.098279 3.931483 5.280161 6.477554 2.185068 3.452240 5.173772 7.395490 7.026371 6.308071 7.336268 2.254492 3.741335 2.613056 4.575491 4.742339 4.593737 3.516317 4.400124 3.788372 3.517392 4.134549 2.942100 0.000000 4.543128 2.614274 7.091069 5.886148 6.501387 6.863577 3.438801 8.281868 7.631525 2.151757 3.927770 1.094566 3.627572 4.692762 3.445629 2.196534 4.053359 5.842673 4.983696 5.359187 6.135228 5.982771 7.395753 5.888616 6.721883 7.007863 7.866313 8.125696 9.084308 8.788966 8.198024 8.433993 6.922019 5.025591 0.000000 4.660799 5.326204 4.598301 5.005279 5.008191 6.495256 3.436914 5.672202 4.824777 3.911378 2.170040 3.437201 6.214482 7.549864 1.095741 2.178607 6.089062 8.581498 8.045029 7.353655 8.511361 4.586865 6.110378 4.663763 6.758122 7.044502 7.046582 5.817093 6.669438 5.684661 4.863343 5.895414 4.272733 2.500543 4.359631 0.000000 5.331901 4.601276 6.607845 6.261782 6.554399 7.587244 3.937235 7.794815 6.895458 3.435321 3.452284 2.178808 5.618541 6.884355 2.183427 1.094778 5.680430 7.989620 7.263649 7.000598 8.054599 6.056182 7.610306 5.983559 7.631171 7.956929 8.394048 7.808382 8.735928 7.997423 7.147785 7.863462 6.154603 4.357951 2.535351 2.519146 0.000000 3.197580 2.741966 6.174493 4.166991 5.511328 4.614909 2.926923 6.816569 7.332691 2.605485 3.786611 3.299668 2.176876 3.463562 4.280498 4.087486 1.094862 3.914000 4.723631 2.184219 3.444156 3.985913 6.287856 5.533146 3.990857 5.102620 5.511654 6.198497 7.602261 7.429668 7.909614 8.105446 7.129764 4.492618 3.705137 5.204954 4.917276 0.000000 5.719297 4.559726 9.144914 6.668537 7.856106 6.043262 6.371969 9.698249 10.230579 5.824373 7.755442 6.831747 3.416022 2.164704 8.530690 8.138291 3.916114 1.096901 2.767022 3.437136 2.179009 7.198404 7.991846 7.798514 5.338957 5.692030 6.934863 9.091248 9.993416 10.657159 11.143353 10.550899 10.044228 8.357647 6.731867 9.600009 8.967000 5.010893 0.000000 5.408174 3.880491 8.749679 6.551446 7.360242 6.207745 5.947361 9.582356 9.552109 5.268355 7.348170 6.211058 3.463677 2.170413 8.045689 7.562300 4.646466 2.673403 1.103502 4.888303 4.086208 7.318654 7.458601 6.997170 5.887077 5.581603 7.202282 9.230051 9.817011 10.572653 10.550540 9.777903 9.172705 8.017849 6.041403 9.132310 8.358447 5.605308 2.412501 0.000000 3.964034 2.729118 7.150713 5.152269 5.772430 5.075085 4.477718 8.105466 7.849782 3.951894 5.834722 4.998203 2.836941 2.169757 6.585279 6.241802 4.183403 3.312661 1.105239 4.866783 4.523269 5.995753 5.930665 5.294770 4.998862 4.439005 6.112297 7.881692 8.361222 9.075691 8.855706 8.083828 7.417829 6.466446 5.043830 7.644290 7.107371 4.924194 3.567261 1.795954 0.000000 5.012295 2.779214 8.387827 6.386596 7.123003 6.464827 5.130492 9.412038 9.079649 4.141303 6.443293 4.804729 2.882823 2.174368 6.881043 6.186361 4.217633 3.285024 1.105783 4.875888 4.507159 7.058739 7.452710 6.580082 6.214232 5.995785 7.547667 9.144548 9.801712 10.308257 10.016185 9.446125 8.537991 7.276136 4.467755 7.962079 6.866198 4.969269 3.515760 1.792916 1.769103 0.000000 4.941549 4.653295 7.825634 5.556965 7.093158 5.335833 5.188335 8.101869 9.163459 4.986020 6.086461 5.747793 3.428973 3.951920 6.713461 6.574748 2.173229 3.440764 5.466143 1.095881 2.182181 5.358818 7.629180 7.363312 4.329863 5.819084 6.041111 7.242272 8.751394 8.759741 9.746365 9.824386 9.160177 6.576409 5.962642 7.563460 7.339305 2.510489 4.348100 5.966572 5.941234 5.949668 0.000000 5.979492 5.325170 9.173626 6.673597 8.130509 6.012390 6.561954 9.465738 10.468986 6.207848 7.753311 7.146119 3.907415 3.459025 8.513986 8.256422 3.442964 2.181452 4.747128 2.181696 1.095354 6.841803 8.394642 8.333019 5.009199 6.089701 6.739704 8.643892 9.887990 10.301320 11.225501 10.931508 10.445958 8.261819 7.174540 9.484978 9.065307 4.353435 2.509296 4.769877 5.434397 5.406106 2.520434 0.000000 C18H23NO2 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 0 262.19809999999984 AuxInfo=1/0/N:19,6,8,9,21,20,15,16,18,17,11,12,5,14,4,13,7,10,3,1,2/E:(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,16.3,17.3,18.3/rA:44OONCCCC3CCC3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s3s4;s4;s1;s3;s3;s2s7;s7;s10;s2;s13;s11;s12s15;s13;s14;s14;s17;s18s20;s4;s5;s5;s6;s6;s6;s8;s8;s8;s9;s9;s9;s11;s12;s15;s16;s17;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4492664 0.1930774 0.1578462 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= 14878 NPrTT= 75201 LenC2= 13184 LenP2D= 41286. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 6.17D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 251 251 251 251 251 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -903.313747340199 -903.414280334059 -0.100532993860 -903.597439504520 -0.183159170461 -903.023266927885 0.574172576635 -903.607820995842 -0.584554067957 -903.673891850996 -0.066070855155 -903.674254410614 -0.000362559617 -903.674365188786 -0.000110778172 -903.674371174501 -0.000005985716 -903.674184808154 0.000186366347 -903.674188351730 -0.000003543576 -903.674186639467 0.000001712262 -903.674189027840 -0.000002388373 -903.674189055830 -0.000000027990 -903.674189056952 -0.000000001122 -903.674189057120 -0.000000000168 -903.674189057156 -0.000000000035 -903.674189057 17 8.990436853493e+02 -5.441638172208e+03 1.969895683982e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 218746 IEndB= 218746 NGot= 402653184 MDV= 402516871 LenX= 402516871 LenY= 402450894 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 402652484 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 133 vectors produced by pass 0 Test12= 1.38D-14 1.00D-09 XBig12= 3.46D+02 7.13D+00. AX will form 133 AO Fock derivatives at one time. 133 vectors produced by pass 1 Test12= 1.38D-14 1.00D-09 XBig12= 7.88D+01 1.60D+00. 133 vectors produced by pass 2 Test12= 1.38D-14 1.00D-09 XBig12= 3.74D-01 5.18D-02. 132 vectors produced by pass 3 Test12= 1.38D-14 1.00D-09 XBig12= 8.96D-05 6.14D-04. 72 vectors produced by pass 4 Test12= 1.38D-14 1.00D-09 XBig12= 1.36D-08 1.23D-05. 4 vectors produced by pass 5 Test12= 1.38D-14 1.00D-09 XBig12= 1.39D-12 1.11D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.00D-09 XBig12= 1.55D-15 2.72D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 610 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 235.913 29.258 222.159 -11.057 0.598 168.201 375.509 65.250 398.438 -39.753 -0.360 321.183 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6704.400S 2017-11-17T05:16:31.000+01:00 -18.78778 -18.78453 -14.00293 -9.96092 -9.96069 -9.95621 -9.95175 -9.92648 -9.92020 -9.91802 -9.90299 -9.90286 -9.90232 -9.89952 -9.89660 -9.89581 -9.89328 -9.89315 -9.89055 -9.88873 -9.87760 -0.97438 -0.95544 -0.84606 -0.77566 -0.76121 -0.71675 -0.69210 -0.67783 -0.66364 -0.64834 -0.64613 -0.63516 -0.60612 -0.57403 -0.56432 -0.54365 -0.52532 -0.51806 -0.51220 -0.48448 -0.46722 -0.43777 -0.43073 -0.42546 -0.42135 -0.41268 -0.41197 -0.40483 -0.38196 -0.38088 -0.37585 -0.37377 -0.36240 -0.35842 -0.35212 -0.34975 -0.34683 -0.34098 -0.33468 -0.33075 -0.32958 -0.32613 -0.31909 -0.31396 -0.30772 -0.30282 -0.29774 -0.28424 -0.27552 -0.27103 -0.26871 -0.21672 -0.20863 -0.19083 -0.18086 -0.17332 -0.03397 -0.02624 -0.02051 -0.01412 0.03990 0.06671 0.07452 0.08422 0.09634 0.10177 0.10271 0.10966 0.11087 0.11591 0.11956 0.12269 0.12601 0.13282 0.13598 0.14310 0.14448 0.15070 0.15230 0.15334 0.15546 0.15976 0.16560 0.17415 0.17647 0.18023 0.18725 0.19128 0.19499 0.19625 0.20104 0.20722 0.21092 0.22612 0.23568 0.23667 0.24280 0.24578 0.24839 0.25705 0.26466 0.27112 0.27231 0.27484 0.28595 0.28853 0.29372 0.29825 0.29952 0.30944 0.31886 0.32511 0.33025 0.33446 0.33895 0.35447 0.35923 0.36375 0.36644 0.36687 0.37353 0.37800 0.37881 0.38512 0.38689 0.39110 0.39550 0.40286 0.40491 0.40722 0.41336 0.42190 0.42462 0.43285 0.43384 0.44228 0.45047 0.46092 0.46448 0.46911 0.47791 0.48538 0.49748 0.51896 0.52158 0.53455 0.54844 0.55354 0.56123 0.58818 0.60590 0.61181 0.62394 0.63815 0.64103 0.65130 0.66227 0.66940 0.68400 0.69218 0.71168 0.73310 0.75222 0.75967 0.78822 0.81905 0.83563 0.86814 0.89328 0.89799 0.90807 0.92467 0.92536 0.93298 0.94179 0.95169 0.96302 0.96603 0.97949 0.98976 1.00326 1.01741 1.03386 1.03467 1.05367 1.06985 1.07921 1.08379 1.09004 1.10279 1.11233 1.13242 1.13750 1.14528 1.14620 1.16268 1.16928 1.20150 1.21387 1.22218 1.22981 1.24122 1.25159 1.28986 1.31553 1.33890 1.37027 1.38435 1.40146 1.47326 1.49380 1.55416 1.83505 1.84738 22.29011 22.32222 22.48501 22.53549 22.54281 22.54758 22.58834 22.59133 22.59494 22.63497 22.64552 22.64829 22.66018 22.67074 22.67948 22.71041 22.78466 22.79737 31.51278 41.58634 41.60210 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 O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.273612 -0.311446 -0.118162 0.030262 -0.409192 -0.740091 0.231590 -0.617821 -0.612809 0.157791 -0.351220 -0.342260 0.237588 0.317904 -0.261606 -0.236262 -0.342999 -0.389565 -0.789880 -0.243804 -0.250965 0.222277 0.209443 0.256848 0.248015 0.231159 0.204780 0.230497 0.192742 0.227875 0.221557 0.196742 0.235818 0.315253 0.254841 0.224271 0.227150 0.252297 0.228639 0.209788 0.242994 0.238472 0.223000 0.222098 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 O O N C C C C C C C C C C C C C C C C C C -0.273612 -0.311446 -0.118162 0.252539 0.057099 -0.056136 0.231590 0.033293 0.041308 0.157791 -0.035967 -0.087419 0.237588 0.317904 -0.037335 -0.009112 -0.090702 -0.160926 -0.098625 -0.020804 -0.028867 0.00000 1.37085372e+00 -6.53366016e-01 -1.77133987e-01 2.35913218e+02 2.92583277e+01 2.22159086e+02 -1.10570536e+01 5.98292200e-01 1.68201132e+02 -5.9732 -0.0727 0.0005 0.0007 0.4574 6.7845 20.0256 25.5877 33.7192 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.6638 25.5645 33.6047 42.8573 50.4469 81.6415 99.9134 115.4480 128.5182 151.6227 176.2851 189.9989 204.2058 214.2678 233.3072 239.3662 251.2460 269.6370 289.7831 302.5137 340.3224 376.8038 384.9753 410.5781 437.4532 438.8625 445.0200 466.4142 505.4354 532.7914 540.0888 547.1009 569.9497 594.0935 615.9260 707.8493 715.0432 736.2916 751.4593 757.3049 774.3068 790.6667 810.0853 850.5122 854.5436 873.8743 882.7961 915.1643 930.9555 932.5394 946.1338 971.4527 984.1199 985.9625 1030.6982 1037.5886 1038.5419 1042.2174 1045.0718 1045.7737 1088.2880 1089.8497 1104.6762 1110.7481 1135.0876 1149.4518 1163.0595 1166.6619 1171.8801 1176.2578 1187.9759 1220.6538 1244.6730 1256.4575 1274.3970 1279.3213 1287.0009 1304.2137 1336.0791 1362.4769 1377.4863 1384.7088 1395.5253 1399.4643 1419.3707 1428.1892 1433.2903 1440.5415 1457.6183 1457.7983 1460.9004 1463.0155 1474.0053 1476.0979 1477.0106 1479.6078 1481.2087 1485.9815 1487.6759 1581.3356 1594.4840 1607.2269 1610.9868 2861.1636 2865.4190 2880.0086 2980.7483 2982.1857 2992.2370 3023.1737 3027.1042 3044.3805 3061.7965 3079.7388 3083.3055 3084.3799 3088.5035 3089.1813 3104.2718 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