Gaussian 09 GINC-KIMIK2030 CBGUSER 000270271 EM64L-G09RevD.01 17-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 324.24759999999975 0 1 AuxInfo=1/0/N:23,26,24,25,20,19,18,21,22,14,15,16,5,17,10,12,8,6,7,11,9,13,3,4,1,2/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,26.1/rA:44OO1NN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s3s7;s8;s1s6;s9;s2s4s7;s8;s10;s11s15;s3s4;s10;s14;s18s19;s12;s12;s17;s21;s22;s24s25;s5;s5;s3;s14;s15;s16;s18;s19;s20;s21;s22;s23;s23;s23;s1;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14353.inp" -scrdir="/scratch/" chk=000270271.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 000270271 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 4 4 5 5 5 5 6 6 7 7 8 8 9 10 10 11 12 12 14 14 15 15 16 17 18 18 19 19 20 21 21 22 22 23 23 23 24 24 25 25 26 11 41 13 9 17 29 13 17 6 7 27 28 8 11 9 13 10 14 12 15 18 16 21 22 19 30 16 31 32 23 20 33 20 34 35 24 36 25 37 38 39 40 26 42 26 43 44 1.3745 0.9876 1.2097 1.4174 1.4216 1.0164 1.44 1.3071 1.5042 1.5 1.1137 1.1228 1.4341 1.3892 1.3607 1.4923 1.4226 1.4351 1.4836 1.4292 1.4323 1.427 1.4026 1.4018 1.3701 1.093 1.3705 1.0902 1.0862 1.4923 1.3708 1.0892 1.4265 1.089 1.0877 1.3972 1.0893 1.3978 1.0902 1.0991 1.099 1.1087 1.3992 1.089 1.3987 1.0893 1.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 9 9 17 13 6 6 6 7 7 27 5 5 8 5 5 9 6 6 10 3 3 7 8 8 15 1 1 6 9 9 21 2 2 4 8 8 19 10 10 16 11 11 15 3 3 4 10 10 20 14 14 20 18 18 19 12 12 24 12 12 25 17 17 17 38 38 39 21 21 26 22 22 26 24 24 25 1 3 3 3 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 41 17 29 29 17 7 27 28 27 28 28 8 11 11 9 13 13 10 14 14 7 12 12 15 18 18 6 16 16 21 22 22 4 7 7 19 30 30 16 31 31 15 32 32 4 23 23 20 33 33 20 34 34 19 35 35 24 36 36 25 37 37 38 39 40 39 40 40 26 42 42 26 43 43 25 44 44 112.1725 119.2047 119.0928 121.6689 122.0749 113.9884 111.0904 108.0983 109.2543 108.7384 105.2734 121.6764 120.5369 117.7534 123.7875 115.952 120.2601 119.8617 121.9962 118.142 120.2053 114.0393 125.7489 119.8305 119.5683 120.6008 116.9748 120.0442 122.9786 119.4982 120.1149 120.3856 119.3304 124.7701 115.8785 121.1151 118.0289 120.8552 120.5842 118.8082 120.6073 118.9914 119.4959 121.5114 122.0969 115.732 122.1679 120.7205 118.4729 120.8063 120.4757 120.8576 118.6667 119.9783 121.1651 118.8564 119.6297 120.074 120.2951 119.6118 120.009 120.3657 112.2824 112.2805 110.249 108.6475 106.4955 106.565 120.1214 119.8846 119.9934 120.1421 119.8254 120.0291 120.1088 119.9515 119.9382 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 41 41 17 17 29 29 9 9 29 29 17 17 13 13 7 7 27 27 28 28 6 6 27 27 28 28 5 5 11 11 5 5 8 8 5 5 13 13 5 5 9 9 6 6 14 14 6 6 10 10 3 3 7 7 8 8 18 18 8 8 15 15 1 1 6 6 9 9 22 22 9 9 21 21 8 8 30 30 10 10 31 31 3 3 3 4 4 4 10 10 33 33 14 14 34 34 12 12 36 36 12 12 37 37 21 21 42 42 22 22 43 43 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 11 11 9 9 9 9 17 17 17 17 13 13 17 17 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 13 13 13 13 10 10 10 10 14 14 14 14 12 12 12 12 15 15 15 15 18 18 18 18 16 16 16 16 21 21 21 21 22 22 22 22 19 19 19 19 16 16 16 16 23 23 23 23 23 23 20 20 20 20 20 20 20 20 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 6 16 7 12 7 12 4 23 4 23 2 7 3 23 8 11 8 11 8 11 9 13 9 13 9 13 10 14 10 14 1 16 1 16 3 12 3 12 2 4 2 4 15 18 15 18 19 30 19 30 21 22 21 22 16 31 16 31 20 33 20 33 15 32 15 32 24 36 24 36 25 37 25 37 20 34 20 34 11 32 11 32 38 39 40 38 39 40 19 35 19 35 18 35 18 35 26 42 26 42 26 43 26 43 25 44 25 44 24 44 24 44 172.8273 -7.7213 1.9553 -178.9161 179.8808 -0.9906 -3.6546 176.9761 178.4754 -0.8939 -174.2432 4.1674 0.3669 179.6957 -121.2573 60.8895 2.6927 -175.1605 117.7219 -60.1312 58.5986 -121.6441 -66.3351 113.4222 179.2624 -0.9803 -177.9151 1.9407 -0.0045 179.8513 -2.5103 178.0558 179.5541 0.1202 -177.5384 3.4422 2.7143 -176.3051 -7.1471 174.5398 172.6194 -5.6937 -0.0353 179.7371 -179.8966 -0.1242 -179.7389 0.5639 0.1192 -179.578 -90.9643 88.6253 88.1078 -92.3026 -0.0398 179.7682 -179.8098 -0.0018 0.0377 -179.7692 179.8082 0.0013 -179.6128 0.7946 -0.1957 -179.7882 179.3643 -1.0271 -0.2241 179.3844 -179.4423 1.8868 0.1436 -178.5273 -0.0254 179.9262 179.6633 -0.3852 0.1497 179.7337 -179.6549 -0.0708 61.4302 -61.3436 -179.9997 -117.9386 119.2876 0.6314 0.0586 -179.7983 179.861 0.0041 -0.0655 179.7947 179.982 -0.1579 0.1087 179.8442 -179.499 0.2365 0.0525 -179.2806 178.7186 -0.6146 0.0862 179.6393 -179.649 -0.0959 -0.1675 -179.7206 179.1643 -0.3888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 264 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= 18528 NPrTT= 95866 LenC2= 16489 LenP2D= 52533. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 2.83D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00340 0.00445 0.00861 0.01106 0.01124 0.01245 0.01429 0.01450 0.01497 0.01541 0.01672 0.01719 0.01732 0.01853 0.01872 0.01931 0.01950 0.01978 0.02031 0.02056 0.02078 0.02087 0.02093 0.02101 0.02104 0.02106 0.02114 0.02119 0.02135 0.02156 0.02173 0.02182 0.02241 0.02278 0.02559 0.02765 0.05699 0.05860 0.06601 0.07177 0.07573 0.10705 0.14159 0.14936 0.15514 0.15873 0.15982 0.15996 0.15997 0.15999 0.16000 0.16000 0.16003 0.16011 0.16014 0.16024 0.16030 0.16085 0.16427 0.21469 0.21691 0.21970 0.22011 0.22271 0.22723 0.23037 0.23397 0.23728 0.24361 0.24432 0.24737 0.24779 0.24985 0.25024 0.25152 0.25490 0.26586 0.30979 0.31328 0.32021 0.32069 0.32590 0.32786 0.32849 0.33718 0.33787 0.33847 0.34469 0.34682 0.34784 0.34816 0.34899 0.34909 0.34923 0.34932 0.34961 0.35056 0.35185 0.35449 0.36089 0.37168 0.38641 0.39246 0.39782 0.40170 0.40943 0.41456 0.41666 0.41779 0.41998 0.43401 0.44742 0.44898 0.45400 0.45815 0.45962 0.46504 0.48507 0.48980 0.49527 0.49981 0.50533 0.52906 0.58110 0.61615 0.86400 RFO step: Lambda=-1.64888691D-08. 1 2 0.00051993 0.00000009 0.00000004 0.00000002 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 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 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 2.66302 1.86901 2.39899 2.66398 2.62995 1.93248 2.70630 2.49804 2.87793 2.87905 2.08555 2.09582 2.73085 2.65798 2.61738 2.82088 2.74930 2.71906 2.81729 2.70400 2.70932 2.69905 2.67928 2.68749 2.63906 2.06807 2.63034 2.07087 2.07533 2.85650 2.63606 2.07281 2.70240 2.07104 2.06985 2.66626 2.06855 2.66708 2.07302 2.09098 2.09049 2.07646 2.67142 2.06956 2.67278 2.07039 2.07007 1.93671 2.12875 2.06141 2.09245 2.08791 2.03991 1.93315 1.91456 1.90767 1.82184 1.83258 2.15048 2.07380 2.05692 2.18961 2.01373 2.07982 2.09229 2.14603 2.04480 2.06163 1.99367 2.22776 2.08432 2.09332 2.10550 2.04446 2.10016 2.13856 2.11267 2.09356 2.07565 2.09580 2.12295 2.06440 2.12337 2.09014 2.06950 2.10166 2.08066 2.10085 2.09195 2.08848 2.10275 2.13837 2.03654 2.10826 2.11446 2.06758 2.10112 2.10686 2.08954 2.08675 2.08338 2.10515 2.09461 2.10301 2.08589 2.09423 2.10381 2.08814 2.09030 1.94690 1.94648 1.89007 1.88419 1.89618 1.89899 2.09914 2.08782 2.09622 2.09588 2.09133 2.09591 2.08880 2.09707 2.09731 3.00334 -0.13881 0.01058 -3.11507 -3.09445 0.06307 -0.04501 3.10079 3.05940 -0.07799 -3.06528 0.08485 -0.00658 3.13064 -2.27506 0.93572 -0.07512 3.13566 1.93982 -1.13259 0.79400 -2.33918 -1.41853 1.73147 2.91171 -0.22147 -3.11133 0.01782 -0.03829 3.09086 -0.02830 3.11387 -3.10443 0.03774 -3.06448 0.05876 0.06840 -3.09154 -0.11571 3.01721 3.03373 -0.11653 0.01667 -3.13400 -3.11318 0.01933 3.14022 -0.02193 -0.01350 3.10754 -2.19714 0.88897 0.96220 -2.23487 0.00740 3.14140 -3.12505 0.00895 -0.01061 3.13795 3.12179 -0.01283 3.12781 -0.01011 -0.01438 3.13089 3.10027 -0.03050 0.01360 -3.11717 -3.10117 0.08686 -0.01389 -3.10904 -0.00147 3.13187 -3.12274 0.01060 -0.00902 3.12887 3.14026 -0.00504 1.05337 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0.00013 0.00012 0.00003 0.00000 0.00003 0.00000 0.00006 0.00002 0.00007 0.00003 -0.00004 0.00000 -0.00001 0.00003 0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00016 -0.00002 0.00006 0.00007 -0.00002 0.00011 0.00004 -0.00003 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00003 -0.00002 0.00001 -0.00001 0.00000 -0.00003 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00002 0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00003 0.00000 -0.00003 0.00002 0.00001 -0.00004 -0.00001 -0.00002 0.00002 0.00005 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00006 -0.00009 0.00011 -0.00006 0.00011 -0.00006 -0.00030 0.00011 -0.00030 0.00011 0.00011 0.00005 0.00021 -0.00021 0.00024 0.00009 0.00018 0.00004 0.00033 0.00019 -0.00001 -0.00015 0.00009 -0.00005 -0.00005 -0.00019 -0.00033 -0.00034 -0.00019 -0.00019 0.00019 0.00021 0.00005 0.00007 0.00000 0.00020 0.00014 0.00034 -0.00016 -0.00010 -0.00029 -0.00022 0.00017 0.00015 0.00017 0.00015 -0.00014 -0.00020 -0.00014 -0.00020 -0.00015 -0.00019 -0.00034 -0.00038 -0.00002 -0.00003 0.00000 -0.00002 -0.00005 -0.00003 -0.00007 -0.00005 0.00010 0.00009 0.00007 0.00007 -0.00007 -0.00015 -0.00003 -0.00011 0.00006 0.00008 0.00002 0.00004 0.00003 -0.00002 0.00009 0.00004 -0.00010 -0.00009 -0.00009 -0.00008 0.00018 0.00023 0.00020 0.00058 0.00063 0.00060 -0.00007 -0.00002 -0.00008 -0.00004 0.00008 0.00003 0.00013 0.00008 0.00001 -0.00004 0.00009 0.00004 0.00001 -0.00001 -0.00002 -0.00004 0.00002 -0.00002 0.00007 0.00004 -0.00003 0.00000 0.00000 0.00003 2.66305 1.86901 2.39900 2.66396 2.62993 1.93249 2.70631 2.49803 2.87796 2.87908 2.08553 2.09580 2.73083 2.65797 2.61739 2.82088 2.74929 2.71906 2.81727 2.70402 2.70931 2.69905 2.67927 2.68750 2.63907 2.06807 2.63034 2.07087 2.07534 2.85652 2.63607 2.07281 2.70239 2.07105 2.06985 2.66626 2.06855 2.66706 2.07303 2.09098 2.09050 2.07646 2.67143 2.06956 2.67278 2.07039 2.07007 1.93670 2.12876 2.06140 2.09245 2.08790 2.03975 1.93313 1.91462 1.90774 1.82181 1.83269 2.15052 2.07377 2.05692 2.18961 2.01375 2.07980 2.09228 2.14603 2.04481 2.06162 1.99370 2.22774 2.08433 2.09332 2.10550 2.04443 2.10018 2.13857 2.11266 2.09357 2.07565 2.09580 2.12294 2.06441 2.12336 2.09016 2.06949 2.10164 2.08066 2.10085 2.09195 2.08845 2.10277 2.13837 2.03655 2.10825 2.11447 2.06757 2.10112 2.10686 2.08955 2.08675 2.08337 2.10516 2.09460 2.10300 2.08586 2.09427 2.10381 2.08811 2.09033 1.94691 1.94644 1.89005 1.88417 1.89620 1.89903 2.09914 2.08783 2.09621 2.09588 2.09135 2.09590 2.08880 2.09705 2.09731 3.00328 -0.13890 0.01069 -3.11514 -3.09434 0.06301 -0.04531 3.10089 3.05909 -0.07789 -3.06517 0.08489 -0.00637 3.13043 -2.27482 0.93581 -0.07494 3.13569 1.94015 -1.13240 0.79399 -2.33933 -1.41844 1.73143 2.91166 -0.22165 -3.11166 0.01749 -0.03848 3.09067 -0.02811 3.11408 -3.10439 0.03781 -3.06448 0.05896 0.06855 -3.09119 -0.11587 3.01712 3.03344 -0.11676 0.01684 -3.13385 -3.11301 0.01948 3.14008 -0.02213 -0.01364 3.10733 -2.19729 0.88878 0.96186 -2.23526 0.00738 3.14136 -3.12506 0.00893 -0.01066 3.13792 3.12172 -0.01288 3.12791 -0.01002 -0.01430 3.13096 3.10020 -0.03065 0.01357 -3.11728 -3.10112 0.08695 -0.01387 -3.10899 -0.00144 3.13185 -3.12265 0.01063 -0.00912 3.12878 3.14017 -0.00512 1.05355 -1.05479 3.13937 -2.08352 2.09133 0.00230 -0.00482 -3.13595 3.12965 -0.00147 0.01101 -3.14098 -3.12229 0.00890 -0.00716 3.12893 3.12363 -0.02346 0.00774 -3.12218 3.10280 -0.02711 0.00080 3.13650 -3.13526 0.00044 -0.00110 -3.13679 3.12878 -0.00691 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000005 0.001931 0.000520 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.539968e-08 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 1 1 2 3 3 3 4 4 5 5 5 5 6 6 7 7 8 8 9 10 10 11 12 12 14 14 15 15 16 17 18 18 19 19 20 21 21 22 22 23 23 23 24 24 25 25 26 11 41 13 9 17 29 13 17 6 7 27 28 8 11 9 13 10 14 12 15 18 16 21 22 19 30 16 31 32 23 20 33 20 34 35 24 36 25 37 38 39 40 26 42 26 43 44 1.4092 0.989 1.2695 1.4097 1.3917 1.0226 1.4321 1.3219 1.5229 1.5235 1.1036 1.1091 1.4451 1.4065 1.3851 1.4927 1.4549 1.4389 1.4908 1.4309 1.4337 1.4283 1.4178 1.4222 1.3965 1.0944 1.3919 1.0959 1.0982 1.5116 1.3949 1.0969 1.43 1.0959 1.0953 1.4109 1.0946 1.4114 1.097 1.1065 1.1062 1.0988 1.4137 1.0952 1.4144 1.0956 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|-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 11 9 9 17 13 6 6 6 7 7 27 5 5 8 5 5 9 6 6 10 3 3 7 8 8 15 1 1 6 9 9 21 2 2 4 8 8 19 10 10 16 11 11 15 3 3 4 10 10 20 14 14 20 18 18 19 12 12 24 12 12 25 17 17 17 38 38 39 21 21 26 22 22 26 24 24 25 1 3 3 3 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 41 17 29 29 17 7 27 28 27 28 28 8 11 11 9 13 13 10 14 14 7 12 12 15 18 18 6 16 16 21 22 22 4 7 7 19 30 30 16 31 31 15 32 32 4 23 23 20 33 33 20 34 34 19 35 35 24 36 36 25 37 37 38 39 40 39 40 40 26 42 42 26 43 43 25 44 44 110.9654 121.9683 118.1101 119.8886 119.6286 116.8781 110.7611 109.6961 109.3017 104.3835 104.9994 123.2134 118.8199 117.853 125.4554 115.3781 119.1647 119.8792 122.9586 117.1586 118.1226 114.2291 127.641 119.4228 119.9387 120.6365 117.139 120.3304 122.5307 121.0472 119.9521 118.9259 120.0804 121.6362 118.2816 121.6601 119.7561 118.5736 120.416 119.2128 120.3697 119.8601 119.6609 120.4787 122.5197 116.6854 120.7944 121.1499 118.4638 120.3851 120.7142 119.722 119.562 119.3687 120.6163 120.0123 120.4936 119.5127 119.9908 120.5396 119.6415 119.7656 111.549 111.5253 108.2928 107.9563 108.643 108.8039 120.2718 119.623 120.1045 120.0851 119.8245 120.087 119.6793 120.153 120.1669 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 41 41 17 17 29 29 9 9 29 29 17 17 13 13 7 7 27 27 28 28 6 6 27 27 28 28 5 5 11 11 5 5 8 8 5 5 13 13 5 5 9 9 6 6 14 14 6 6 10 10 3 3 7 7 8 8 18 18 8 8 15 15 1 1 6 6 9 9 22 22 9 9 21 21 8 8 30 30 10 10 31 31 3 3 3 4 4 4 10 10 33 33 14 14 34 34 12 12 36 36 12 12 37 37 21 21 42 42 22 22 43 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 11 11 9 9 9 9 17 17 17 17 13 13 17 17 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 13 13 13 13 10 10 10 10 14 14 14 14 12 12 12 12 15 15 15 15 18 18 18 18 16 16 16 16 21 21 21 21 22 22 22 22 19 19 19 19 16 16 16 16 23 23 23 23 23 23 20 20 20 20 20 20 20 20 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 6 16 7 12 7 12 4 23 4 23 2 7 3 23 8 11 8 11 8 11 9 13 9 13 9 13 10 14 10 14 1 16 1 16 3 12 3 12 2 4 2 4 15 18 15 18 19 30 19 30 21 22 21 22 16 31 16 31 20 33 20 33 15 32 15 32 24 36 24 36 25 37 25 37 20 34 20 34 11 32 11 32 38 39 40 38 39 40 19 35 19 35 18 35 18 35 26 42 26 42 26 43 26 43 25 44 25 44 24 44 24 172.0789 -7.9533 0.6065 -178.4806 -177.2991 3.6138 -2.5786 177.662 175.2906 -4.4688 -175.6274 4.8614 -0.377 179.3726 -130.3511 53.6128 -4.3041 179.6599 111.1434 -64.8926 45.4928 -134.0252 -81.2758 99.2062 166.8289 -12.6891 -178.2659 1.0212 -2.1939 177.0932 -1.6215 178.4115 -177.8708 2.1621 -175.5821 3.3666 3.9193 -177.1321 -6.6295 172.8736 173.8201 -6.6768 0.9554 -179.5648 -178.3723 1.1075 179.9214 -1.2563 -0.7734 178.0489 -125.8867 50.9344 55.1301 -128.0489 0.4238 179.9888 -179.0523 0.5127 -0.6078 179.7916 178.8655 -0.7351 179.2103 -0.5791 -0.8236 179.3869 177.6324 -1.7475 0.7793 -178.6006 -177.6842 4.9768 -0.7959 -178.1348 -0.0842 179.4431 -178.92 0.6073 -0.5167 179.271 179.9234 -0.2889 60.3536 -60.4479 179.8608 -119.4101 119.7883 0.0971 -0.2724 -179.6754 179.3206 -0.0824 0.6264 -179.9669 -178.9016 0.5051 -0.4112 179.2766 178.9657 -1.3465 0.4425 -178.8867 177.7782 -1.551 0.0451 179.7093 -179.6411 0.0231 -0.0612 -179.7253 179.2663 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 324.24759999999975 AuxInfo=1/0/N:23,26,24,25,20,19,18,21,22,14,15,16,5,17,10,12,8,6,7,11,9,13,3,4,1,2/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,26.1/rA:44OO1NN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s3s7;s8;s1s6;s9;s2s4s7;s8;s10;s11s15;s3s4;s10;s14;s18s19;s12;s12;s17;s21;s22;s24s25;s5;s5;s3;s14;s15;s16;s18;s19;s20;s21;s22;s23;s23;s23;s1;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.369001 0.000000 4.475553 4.032329 0.000000 4.021676 2.289898 2.388313 0.000000 2.778405 2.864346 3.816149 3.832725 0.000000 2.356144 4.015763 4.438230 4.794588 1.504216 0.000000 2.914920 2.397759 2.408611 2.485211 1.500033 2.519410 0.000000 3.661384 5.339751 5.311152 6.057662 2.566144 1.434147 3.650236 0.000000 3.693322 3.593042 1.417440 2.811729 2.524256 3.126526 1.360723 3.945803 0.000000 4.163803 6.478838 6.282399 7.118491 3.862154 2.472309 4.840505 1.422615 5.016654 0.000000 1.374507 4.205524 4.766590 4.880202 2.513172 1.389202 3.109050 2.417058 3.701706 2.789385 0.000000 4.438916 4.916098 2.433826 4.286176 3.062865 3.214498 2.532096 3.477137 1.483601 4.417678 3.987948 0.000000 3.158658 1.209716 2.827179 1.440003 2.536952 3.642398 1.492266 4.938550 2.474860 6.078436 3.888299 3.884067 0.000000 4.864907 5.829375 5.650573 6.558432 2.985408 2.509442 4.075347 1.435087 4.261483 2.451358 3.749534 3.566482 5.428670 0.000000 3.664770 6.563763 6.498609 7.139746 4.350915 2.847623 5.154824 2.467630 5.382990 1.429194 2.410474 5.017637 6.197526 3.764939 0.000000 2.426844 5.590262 5.838727 6.154210 3.846782 2.474728 4.461141 2.834699 4.840727 2.431900 1.426985 4.846433 5.270736 4.268659 1.370518 0.000000 4.559882 3.478220 1.421602 1.307071 4.291893 5.090577 2.796722 6.196310 2.448773 7.193926 5.223277 3.756503 2.404377 6.639448 7.256540 6.381557 0.000000 5.596013 7.773831 7.355255 8.394958 5.032893 3.779249 6.041992 2.467014 6.088953 1.432272 4.221628 5.234446 7.359094 2.806324 2.485570 3.738381 8.387127 0.000000 6.082149 7.194230 6.785066 7.878528 4.355296 3.759744 5.405562 2.443072 5.445849 2.815247 4.859829 4.512521 6.785658 1.370061 4.244438 5.080998 7.872823 2.422424 0.000000 6.397422 8.077641 7.573021 8.722540 5.229265 4.269172 6.274713 2.835148 6.269712 2.436462 5.056644 5.277740 7.657588 2.427857 3.739142 4.867965 8.682268 1.370773 1.426521 0.000000 5.637583 5.632038 3.284948 5.117505 3.708695 4.066028 3.381891 4.018056 2.493528 5.042071 5.096337 1.402616 4.687124 3.572790 5.922344 5.954049 4.582209 5.581012 4.290659 5.270275 0.000000 4.405191 5.763938 3.273015 5.136228 3.725521 3.275238 3.419007 3.292857 2.500651 3.794754 3.740591 1.401848 4.757952 3.690484 4.222385 4.206102 4.563709 4.545981 4.432345 4.822693 2.433442 0.000000 5.805334 4.740460 2.467798 2.452007 5.781262 6.515409 4.285095 7.589685 3.779372 8.511516 6.540467 4.893966 3.792455 8.034507 8.495251 7.594707 1.492300 9.680830 9.220641 9.995171 5.637840 5.581577 0.000000 6.598047 6.952223 4.517214 6.480495 4.755913 4.806747 4.660871 4.350481 3.775354 5.116206 5.839388 2.420191 6.032903 3.700608 6.129920 6.447660 5.879063 5.302977 3.964973 4.803057 1.397216 2.802477 6.839369 0.000000 5.585640 7.059040 4.509356 6.495735 4.768340 4.160863 4.687678 3.692320 3.780303 3.896281 4.706926 2.419797 6.087999 3.812294 4.514684 4.885679 5.865486 4.202674 4.115434 4.307119 2.801997 1.397783 6.794303 2.424355 0.000000 6.576752 7.575391 5.017165 7.070701 5.206916 4.847953 5.195312 4.204743 4.276380 4.590137 5.674669 2.792831 6.628780 3.818840 5.499904 5.983284 6.423476 4.625437 3.871749 4.297513 2.423230 2.423551 7.345554 1.399179 1.398692 0.000000 3.876473 3.515532 4.209551 4.463786 1.113693 2.169935 2.142940 2.664778 2.883618 4.081609 3.435905 3.103783 3.221713 2.500734 4.881117 4.642075 4.825972 5.013182 3.808212 4.911527 3.306723 3.950106 6.294234 4.266789 4.780102 4.915486 0.000000 2.757386 2.347704 4.548382 3.959750 1.122787 2.138372 2.143094 3.260715 3.415440 4.452606 2.801158 4.154113 2.529232 3.724365 4.792913 4.145135 4.718443 5.653630 5.057299 5.899718 4.771311 4.801834 6.191772 5.837834 5.862060 6.315225 1.777571 0.000000 5.259995 5.047702 1.016386 3.303101 4.626939 5.097737 3.316766 5.793177 2.107879 6.663761 5.429456 2.558999 3.843417 6.061715 6.905485 6.358987 2.138028 7.623152 7.068876 7.802171 3.262605 3.224191 2.646922 4.305065 4.277198 4.727847 4.924295 5.454208 0.000000 4.985489 5.277512 5.238528 6.037713 2.594383 2.720287 3.611536 2.174486 3.868984 3.433352 4.096731 3.346018 4.901141 1.093025 4.637061 4.905585 6.163039 3.899305 2.146586 3.426892 3.133884 3.881050 7.569271 3.508277 4.185541 4.019594 1.770412 3.322313 5.706513 0.000000 4.563279 7.600772 7.430983 8.129790 5.440971 3.937672 6.216316 3.446808 6.375945 2.175463 3.410320 5.928416 7.238871 4.625190 1.090162 2.142009 8.203391 2.697940 4.864184 4.064078 6.812907 4.984119 9.379974 6.879182 5.080901 6.086564 5.949702 5.858281 7.768600 5.576987 0.000000 2.661243 6.012544 6.350136 6.493749 4.690652 3.441320 5.140213 3.920394 5.521176 3.428472 2.177706 5.656259 5.742348 5.354686 2.148085 1.086193 6.745346 4.630633 6.145872 5.843102 6.855037 4.954022 7.844600 7.381537 5.666849 6.860684 5.581420 4.868323 6.861533 5.971566 2.493323 0.000000 6.196586 8.649384 8.177315 9.232995 5.989639 4.643065 6.956252 3.443564 6.971006 2.173722 4.840258 6.108128 8.238051 3.895419 2.692903 4.058717 9.201485 1.089155 3.419166 2.143480 6.521336 5.254735 10.447704 6.164293 4.808394 5.321180 6.054691 6.568134 8.401346 4.988369 2.445294 4.770477 0.000000 7.002558 7.754613 7.287567 8.431748 4.998863 4.649795 5.996679 3.436632 5.989789 3.903984 5.841329 5.010774 7.357656 2.143221 5.333147 6.150298 8.398402 3.395453 1.088972 2.170539 4.484739 5.102171 9.722362 4.003875 4.681001 4.114985 4.256072 5.681578 7.525811 2.489192 5.931213 7.221281 4.303436 0.000000 7.471660 9.137619 8.527610 9.765643 6.284492 5.356658 7.317593 3.922554 7.253035 3.431979 6.122025 6.172483 8.714807 3.399217 4.628902 5.841575 9.682738 2.146022 2.171599 1.087730 6.030151 5.683124 10.969034 5.365673 4.972015 4.793950 5.897718 6.946889 8.691795 4.308732 4.771921 6.769040 2.491482 2.473876 0.000000 6.014031 5.370925 3.364513 4.916823 3.799401 4.516321 3.396438 4.614156 2.701673 5.793728 5.622933 2.164547 4.504355 4.031588 6.703861 6.641351 4.473987 6.368271 4.812483 5.961000 1.089320 3.419579 5.518084 2.162038 3.891285 3.412103 3.237186 4.734058 3.453725 3.318121 7.653474 7.544847 7.364273 4.857636 6.712761 0.000000 3.760030 5.608369 3.348863 4.951765 3.818920 3.164674 3.456773 3.433926 2.712997 3.729624 3.206145 2.163852 4.630692 4.204446 3.774092 3.536600 4.444238 4.674042 5.024942 5.235125 3.419945 1.090152 5.422419 3.892455 2.163987 3.413447 4.322736 4.778595 3.397632 4.497053 4.493379 4.123657 5.258388 5.830533 6.142433 4.317877 0.000000 6.683917 5.389763 2.794757 3.177856 6.292033 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3.198308 6.334209 7.207041 4.817564 8.317882 4.148136 9.309913 7.282559 5.072662 4.426094 8.742593 9.311963 8.380759 2.176677 10.484124 9.964761 10.784465 6.032336 5.385619 1.106497 7.085747 6.545418 7.314406 6.697319 6.729874 2.669731 8.270520 10.210247 8.641980 11.273901 10.425215 11.768823 6.170894 5.033600 0.000000 5.668582 5.496324 2.794144 3.199949 6.267053 6.875811 4.785484 8.089121 4.127021 8.890730 6.606860 5.045917 4.432580 8.792518 8.624398 7.551715 2.176186 10.158437 10.047158 10.683306 6.286098 5.034874 1.106242 7.301756 6.258684 7.294889 6.893645 6.604231 2.716401 8.501425 9.434303 7.606453 10.834907 10.672356 11.704132 6.624112 4.354967 1.789647 0.000000 6.073103 4.763566 3.374471 2.534928 6.282932 7.217003 4.815331 8.507237 4.575208 9.503889 7.114592 5.807455 3.965532 9.068721 9.366477 8.261439 2.129551 10.798582 10.393431 11.203313 6.885868 6.182276 1.098817 8.084696 7.495852 8.356515 6.816180 6.395727 3.680561 8.595453 10.277412 8.405007 11.579655 10.923991 12.248112 6.945767 5.672720 1.791388 1.792985 0.000000 0.989039 4.519667 4.781943 4.726115 3.764431 3.239163 3.773762 4.426501 4.192988 4.684745 1.990343 4.728881 4.147097 5.732611 3.889828 2.507892 4.990663 6.097889 6.899272 7.065199 5.728069 4.810234 6.071841 6.614999 5.839509 6.668350 4.852779 3.721893 5.428354 5.988872 4.611325 2.318237 6.557977 7.863531 8.115633 6.060643 4.378847 6.984386 5.921987 6.428389 0.000000 6.717051 7.517169 5.665604 7.412921 5.131416 4.863525 5.336793 4.260238 4.702413 4.777469 5.800620 3.444265 6.734806 3.793964 5.741415 6.193919 6.943951 4.848459 3.904560 4.453930 2.172014 3.916983 8.026432 1.095164 3.439354 2.179652 4.684464 6.200796 5.574684 3.910776 6.387220 7.110630 5.604392 4.093706 4.978505 2.499519 5.013435 7.919904 8.273605 8.953322 7.482393 0.000000 5.938512 8.187270 5.020716 7.221059 6.236782 5.554605 5.832243 5.616491 4.695849 5.530346 5.437095 3.450838 7.079009 6.289448 5.397232 5.357321 6.326237 6.113561 6.794784 6.714371 3.920799 2.174939 6.949067 3.439514 1.095605 2.180473 6.581611 7.230523 4.511329 6.718927 5.722560 5.660127 6.388882 7.528224 7.392007 5.015363 2.500990 7.048491 6.583475 7.993245 6.227256 4.347272 0.000000 7.051637 8.787557 6.114279 8.245488 6.423115 5.769257 6.392851 5.285377 5.428515 5.240542 6.180304 3.938435 7.813734 5.413509 5.699869 6.152337 7.504245 5.316713 5.492781 5.442926 3.441929 3.441351 8.346236 2.180396 2.181189 1.095434 6.363401 7.511158 5.726982 5.854233 6.037694 6.794091 5.676261 5.974321 5.885440 4.344900 4.345190 8.281014 8.262650 9.386354 7.566251 2.513215 2.514100 0.000000 0.3414798 0.1629720 0.1402714 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= 282 284 284 284 284 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 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= 18528 NPrTT= 95866 LenC2= 16377 LenP2D= 51906. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 3.10D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 285 285 285 285 285 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1107.17932533055 -1106.61021717008 0.569108160469 -1107.16429796037 -0.554080790288 -1107.10978190202 0.054516058346 -1107.60551457563 -0.495732673608 -1107.61672625748 -0.011211681852 -1107.63663931651 -0.019913059025 -1107.64082271718 -0.004183400669 -1107.64135717146 -0.000534454287 -1107.64141794279 -0.000060771329 -1107.64142079372 -0.000002850924 -1107.64156370847 -0.000142914749 -1107.64157482525 -0.000011116786 -1107.64156567160 0.000009153657 -1107.64157613448 -0.000010462884 -1107.64157655784 -0.000000423357 -1107.64157656728 -0.000000009445 -1107.64157656782 -0.000000000534 -1107.64157656789 -0.000000000079 -1107.64157656793 -0.000000000039 -1107.64157657 20 1.103205658519e+03 -7.138956438224e+03 2.648583998949e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285038 IEndB= 285038 NGot= 939524096 MDV= 939343611 LenX= 939343611 LenY= 939255554 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. 9.86719367e-01 -2.13291958e+00 -1.98985931e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.021725099 0.011494660 -0.000387379 0.004707736 0.063317771 0.046015871 -0.003661781 0.021850323 0.010231198 -0.006752228 0.006662367 -0.000005457 0.004735909 0.006635329 0.016422567 0.010429812 -0.007093232 0.005278687 -0.009569386 0.019410672 0.007592992 -0.007647972 -0.001826712 0.010171937 -0.012558335 -0.017309495 -0.011991810 0.013351705 0.001756345 -0.010936740 0.008386329 0.000436797 -0.006201014 -0.006225288 0.007809956 0.002330741 -0.006147684 -0.063931011 -0.043307291 -0.016316188 0.008368612 0.000511490 0.015554279 -0.007127204 -0.000653313 -0.011196094 0.001348604 0.004812902 0.017626921 -0.015412501 -0.002266479 -0.004284048 0.011140890 -0.011902896 0.014545923 -0.007837835 0.002305092 0.005605041 -0.011721142 0.011871529 -0.003042416 -0.001460434 0.005252513 -0.000539837 0.002631740 -0.006806264 -0.017611238 0.005775893 -0.002150929 0.002254946 -0.008518785 0.006350967 0.004900338 0.000662825 -0.009332865 0.007089499 -0.007534046 -0.001514078 -0.001827393 0.005524420 -0.005077717 -0.004403251 -0.008725144 -0.004798865 -0.000945001 -0.003550553 -0.002164034 0.003524554 -0.002754620 0.001271725 0.002988103 0.000754197 -0.002718657 -0.001326601 0.005099545 -0.005888831 0.003645379 0.001100267 -0.003643271 -0.000133889 -0.002955344 0.003758902 0.005167247 -0.001991192 -0.000586093 -0.002833943 0.000135613 0.003440577 -0.000932435 0.002405189 -0.001975013 0.000730433 -0.005455018 0.000719525 0.002263530 -0.002506183 -0.004478521 0.006433614 -0.001202563 0.001289937 -0.000953371 0.000274503 0.000193890 0.000963074 -0.003349388 0.003003022 0.002372807 0.000397345 -0.003353287 0.003356299 -0.002731459 -0.000685261 0.063931011 0.012101039 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1107.65695320084 -1107.65700389393 -0.000050693092 -1107.65700288084 0.000001013099 -1107.65700430149 -0.000001420656 -1107.65700431613 -0.000000014642 -1107.65700433567 -0.000000019540 -1107.65700433636 -0.000000000687 -1107.65700433644 -0.000000000076 -1107.65700433656 -0.000000000126 -1107.65700434 9 1.102166313936e+03 -7.057658006235e+03 2.608419042040e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285038 IEndB= 285038 NGot= 939524096 MDV= 939343611 LenX= 939343611 LenY= 939255554 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 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 1.13230 0.85942 0.94700 0.90715 1.10445 1.18989 1.15929 0.36651 0.40967 0.36063 1.13253 0.85917 0.97408 0.86215 1.31428 1.03307 1.02290 0.44758 0.28602 0.30884 1.15914 0.83109 0.82687 0.75298 0.99074 1.03893 1.09397 0.08977 0.26592 0.38915 1.15978 0.83026 0.89170 0.73248 1.07083 0.96507 0.89033 0.19836 0.12569 0.12669 1.17416 0.81408 0.71320 0.74161 0.85861 0.95363 0.89902 0.08733 0.25920 0.16270 1.17432 0.81384 0.74599 0.41555 0.89752 0.82808 0.87350 -0.11044 0.13062 -0.04589 1.17437 0.81387 0.74844 0.46690 0.89792 0.85784 0.82653 0.00621 -0.03597 0.10781 1.17435 0.81372 0.74860 0.51893 0.90236 0.80866 0.89028 -0.12620 0.14284 -0.08078 1.17435 0.81376 0.75519 0.39964 0.81782 0.90904 0.84893 -0.13846 0.04149 0.13456 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0.85748 0.83955 0.91598 0.21264 0.18220 0.11389 1.17417 0.81431 0.72429 0.71904 0.88402 0.94003 0.91996 0.17500 0.23091 0.19715 1.17442 0.81411 0.75640 0.52638 0.84895 0.83008 0.92488 0.15847 0.16229 0.01610 1.17441 0.81413 0.75468 0.53347 0.84073 0.82441 0.93909 0.09074 0.12301 0.13435 1.17443 0.81415 0.75603 0.54235 0.85243 0.83475 0.91298 0.17574 0.18900 -0.01276 0.51453 0.26380 0.49759 0.21428 0.49188 0.18043 0.51914 0.25497 0.51576 0.24689 0.51372 0.27084 0.51666 0.24511 0.51663 0.25755 0.51622 0.25592 0.51605 0.23615 0.51572 0.23719 0.50559 0.26302 0.50579 0.26384 0.50407 0.21123 0.48403 0.15935 0.51502 0.25380 0.51583 0.25528 0.51541 0.25199 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 N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.436318 -0.240610 -0.438579 0.008812 -0.663539 0.276921 0.136076 0.207246 0.243688 0.440376 0.132124 0.300543 -0.071179 -0.396264 -0.465316 -0.424318 0.117794 -0.441995 -0.278235 -0.255652 -0.365767 -0.425483 -0.778881 -0.212072 -0.229036 -0.239077 0.221666 0.288136 0.327689 0.225895 0.237342 0.215442 0.238230 0.225820 0.227862 0.247794 0.247098 0.231390 0.230372 0.284705 0.356626 0.231181 0.228890 0.232602 0.00000 1.01681250e+00 -2.24178070e+00 -2.45260567e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5845 -5.6980 -6.2339 8.8323 -146.8384 -151.3648 -140.9124 15.3851 17.1742 -15.8942 -0.4665 -4.9929 5.4594 15.3851 17.1742 -15.8942 46.9617 2.8447 -43.9012 39.9702 -96.6082 -81.4662 35.0716 -12.6596 -56.8184 14.1093 -6616.1248 -2592.8888 -1534.3307 344.2221 175.9455 67.7970 -304.3082 6.7195 -276.4889 -1714.6775 -1467.4774 -649.7079 -212.2197 37.8458 65.0438 0 -1107.6570043 8.65E-9 6.77E-6 -0.3468407,-3.7121167,4.0589575,11.4384472,12.7685844,-11.816959 C01 [X(C22H18N2O2)] 1.0168125 -2.2417807 -2.4526057 @ -0.000010538 -0.000001584 0.000002060 0.000001411 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AuxInfo=1/0/N:23,26,24,25,20,19,18,21,22,14,15,16,5,17,10,12,8,6,7,11,9,13,3,4,1,2/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,26.1/rA:44OO1NN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s3s7;s8;s1s6;s9;s2s4s7;s8;s10;s11s15;s3s4;s10;s14;s18s19;s12;s12;s17;s21;s22;s24s25;s5;s5;s3;s14;s15;s16;s18;s19;s20;s21;s22;s23;s23;s23;s1;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000270271 EM64L-G09RevD.01 17-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C22H18N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 324.24759999999975 0 1 AuxInfo=1/0/N:23,26,24,25,20,19,18,21,22,14,15,16,5,17,10,12,8,6,7,11,9,13,3,4,1,2/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,26.1/rA:44OO1NN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s3s7;s8;s1s6;s9;s2s4s7;s8;s10;s11s15;s3s4;s10;s14;s18s19;s12;s12;s17;s21;s22;s24s25;s5;s5;s3;s14;s15;s16;s18;s19;s20;s21;s22;s23;s23;s23;s1;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31685.inp" -scrdir="/scratch/" chk=000270271-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000270271 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000175 0.000037 0.124570 0.025565 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.354805e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2239.4157094864 296 696 296 90 90 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 0 324.24759999999975 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4.496578 4.639471 5.050515 2.522481 1.406544 3.119143 2.442532 3.551750 2.827482 0.000000 3.982052 4.982450 2.436166 4.328054 3.180654 3.211976 2.581300 3.761364 1.490844 4.579046 3.674827 0.000000 3.361491 1.269492 2.779003 1.432112 2.549287 3.787298 1.492747 5.085224 2.482294 6.285832 4.089174 3.912154 0.000000 4.934450 5.765268 6.096342 6.788403 3.062905 2.533985 4.299929 1.438867 4.693355 2.469416 3.785031 4.225801 5.550062 0.000000 3.728042 6.814406 6.568990 7.402621 4.398633 2.877786 5.257514 2.491872 5.406612 1.430896 2.440700 4.887570 6.429957 3.782069 0.000000 2.461432 5.900082 5.736164 6.366114 3.860501 2.485747 4.489553 2.851089 4.707257 2.449812 1.428273 4.502891 5.492160 4.287685 1.391916 0.000000 4.429916 3.528900 1.391708 1.321907 4.314553 5.201747 2.799742 6.431146 2.449820 7.454723 5.248857 3.749658 2.381220 6.976888 7.434502 6.445002 0.000000 5.670102 7.869259 7.698174 8.686088 5.111755 3.818482 6.234692 2.500826 6.370330 1.433708 4.261125 5.560729 7.559279 2.827525 2.488737 3.760145 8.713545 0.000000 6.175291 7.138503 7.325354 8.157831 4.459417 3.809987 5.666322 2.475893 5.940576 2.837978 4.917108 5.259949 6.937054 1.396531 4.268698 5.117456 8.286018 2.438761 0.000000 6.495963 8.098423 8.056349 9.028185 5.332827 4.326988 6.519005 2.882173 6.688686 2.463827 5.119966 5.857994 7.845183 2.456706 3.768295 4.913240 9.084532 1.394945 1.430048 0.000000 4.903788 5.537719 3.578011 5.265228 3.390847 3.423208 3.250741 3.483094 2.532410 4.382777 4.289244 1.417812 4.641199 3.478915 5.077115 5.044045 4.824122 5.076954 4.319761 5.059254 0.000000 4.302247 6.047791 2.983214 5.110621 4.308988 3.972071 3.697281 4.436504 2.522359 4.857718 4.013773 1.422158 4.919397 5.125649 4.862617 4.474900 4.316385 5.797083 6.006374 6.310757 2.446068 0.000000 5.668567 4.806320 2.472101 2.465430 5.823696 6.650604 4.307910 7.868636 3.796986 8.821484 6.577875 4.892381 3.785442 8.432137 8.708644 7.674891 1.511596 10.075226 9.713232 10.479436 6.000011 5.184977 0.000000 5.885023 6.921007 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4.215064 2.468572 3.721727 4.853432 4.196050 4.632809 5.697180 5.081012 5.943764 4.491755 5.287675 6.116715 5.699344 6.346255 6.525949 1.755434 0.000000 4.866219 5.065417 1.022624 3.289463 4.670762 5.156174 3.313749 6.085079 2.095599 6.927605 5.261640 2.545786 3.799438 6.599884 6.958682 6.204995 2.097858 8.030275 7.731217 8.391112 3.671081 2.722743 2.622917 4.622899 3.914477 4.726535 5.072620 5.396686 0.000000 5.095252 5.167939 5.777251 6.281806 2.716108 2.780710 3.897730 2.197959 4.416277 3.469630 4.170328 4.174934 5.024108 1.094373 4.680014 4.956963 6.552462 3.921317 2.147070 3.438375 3.367467 5.304728 8.015794 3.979726 5.713297 5.148903 1.914927 3.333447 6.345799 0.000000 4.621167 7.871119 7.496443 8.405943 5.494339 3.973622 6.320055 3.482751 6.391544 2.186084 3.439552 5.776098 7.481901 4.653315 1.095857 2.163491 8.386745 2.710556 4.896629 4.101400 5.952668 5.562100 9.601430 5.915059 5.522495 5.704567 6.014167 5.925572 7.812444 5.625515 0.000000 2.696159 6.407948 6.149424 6.710292 4.712957 3.467399 5.148731 3.949046 5.307704 3.449788 2.190549 5.187745 5.991365 5.385767 2.166613 1.098219 6.758988 4.652456 6.190189 5.891451 5.905791 4.947487 7.860276 6.341891 5.461743 6.143431 5.604962 4.941874 6.576467 6.038489 2.502998 0.000000 6.272582 8.787992 8.488381 9.540014 6.071168 4.688446 7.141277 3.485237 7.212070 2.181215 4.883234 6.344912 8.458639 3.924336 2.698920 4.085937 9.522808 1.096884 3.440219 2.167232 5.948575 6.380712 10.838732 5.563890 6.023898 5.604398 6.157150 6.624514 8.765541 5.018137 2.456515 4.792367 0.000000 7.089759 7.617497 7.901625 8.693437 5.092987 4.692450 6.262948 3.464207 6.548005 3.933838 5.895339 5.889784 7.471424 2.160798 5.364447 6.188819 8.840753 3.428157 1.095949 2.189202 4.783129 6.734397 10.257457 4.658612 6.646451 5.687711 4.376962 5.680724 8.294970 2.463358 5.974320 7.268859 4.343096 0.000000 7.574493 9.151683 9.063057 10.091670 6.401089 5.422292 7.580906 3.977415 7.709710 3.459338 6.189012 6.805812 8.911301 3.443999 4.654946 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10.484123 9.964760 10.784465 6.032336 5.385619 1.106496 7.085747 6.545418 7.314405 6.697318 6.729873 2.669731 8.270520 10.210247 8.641979 11.273901 10.425214 11.768822 6.170894 5.033600 0.000000 5.668582 5.496323 2.794143 3.199948 6.267053 6.875811 4.785484 8.089121 4.127021 8.890729 6.606860 5.045917 4.432580 8.792518 8.624398 7.551715 2.176185 10.158437 10.047158 10.683306 6.286097 5.034874 1.106242 7.301755 6.258683 7.294888 6.893644 6.604230 2.716401 8.501425 9.434303 7.606453 10.834907 10.672356 11.704131 6.624112 4.354967 1.789647 0.000000 6.073103 4.763565 3.374471 2.534928 6.282932 7.217004 4.815331 8.507237 4.575208 9.503889 7.114593 5.807455 3.965532 9.068721 9.366477 8.261439 2.129551 10.798581 10.393432 11.203313 6.885868 6.182277 1.098818 8.084696 7.495852 8.356515 6.816179 6.395726 3.680562 8.595454 10.277412 8.405007 11.579655 10.923991 12.248112 6.945766 5.672721 1.791388 1.792985 0.000000 0.989040 4.519667 4.781942 4.726114 3.764431 3.239164 3.773762 4.426501 4.192987 4.684746 1.990344 4.728881 4.147097 5.732612 3.889828 2.507892 4.990662 6.097889 6.899272 7.065200 5.728069 4.810234 6.071841 6.614999 5.839508 6.668350 4.852779 3.721893 5.428353 5.988872 4.611326 2.318237 6.557977 7.863531 8.115633 6.060643 4.378847 6.984386 5.921986 6.428389 0.000000 6.717051 7.517169 5.665605 7.412921 5.131416 4.863525 5.336793 4.260239 4.702414 4.777469 5.800620 3.444266 6.734806 3.793965 5.741416 6.193920 6.943951 4.848460 3.904560 4.453931 2.172014 3.916983 8.026432 1.095164 3.439355 2.179653 4.684464 6.200796 5.574684 3.910776 6.387221 7.110631 5.604392 4.093706 4.978505 2.499519 5.013436 7.919904 8.273605 8.953323 7.482393 0.000000 5.938511 8.187270 5.020716 7.221058 6.236782 5.554605 5.832242 5.616492 4.695849 5.530345 5.437095 3.450837 7.079008 6.289448 5.397232 5.357320 6.326236 6.113561 6.794784 6.714372 3.920799 2.174938 6.949067 3.439514 1.095604 2.180473 6.581610 7.230523 4.511329 6.718927 5.722559 5.660126 6.388882 7.528224 7.392007 5.015363 2.500989 7.048490 6.583474 7.993245 6.227256 4.347272 0.000000 7.051637 8.787558 6.114279 8.245488 6.423116 5.769257 6.392851 5.285377 5.428516 5.240542 6.180303 3.938435 7.813734 5.413509 5.699870 6.152338 7.504246 5.316713 5.492781 5.442927 3.441930 3.441351 8.346236 2.180396 2.181189 1.095434 6.363401 7.511158 5.726982 5.854233 6.037694 6.794091 5.676261 5.974321 5.885440 4.344901 4.345189 8.281014 8.262650 9.386354 7.566251 2.513216 2.514101 0.000000 C22H18N2O2 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 0 324.24759999999975 AuxInfo=1/0/N:23,26,24,25,20,19,18,21,22,14,15,16,5,17,10,12,8,6,7,11,9,13,3,4,1,2/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,26.1/rA:44OO1NN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s3s7;s8;s1s6;s9;s2s4s7;s8;s10;s11s15;s3s4;s10;s14;s18s19;s12;s12;s17;s21;s22;s24s25;s5;s5;s3;s14;s15;s16;s18;s19;s20;s21;s22;s23;s23;s23;s1;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3414798 0.1629720 0.1402714 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= 18528 NPrTT= 95866 LenC2= 16377 LenP2D= 51906. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 3.10D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 283 284 285 285 285 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1107.20745301654 -1106.55005728218 0.657395734358 -1107.16685722750 -0.616799945323 -1107.62512158333 -0.458264355834 -1107.63801363817 -0.012892054838 -1107.65506005640 -0.017046418224 -1107.65633913884 -0.001279082447 -1107.65673023514 -0.000391096292 -1107.65686914604 -0.000138910901 -1107.65689498333 -0.000025837292 -1107.65690190511 -0.000006921785 -1107.65699504273 -0.000093137615 -1107.65700711754 -0.000012074809 -1107.65700067367 0.000006443863 -1107.65700779444 -0.000007120768 -1107.65700806924 -0.000000274793 -1107.65700807654 -0.000000007305 -1107.65700807718 -0.000000000637 -1107.65700807722 -0.000000000047 -1107.65700807727 -0.000000000041 -1107.65700808 20 1.102166271912e+03 -7.057657958724e+03 2.608418969248e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 285526 IEndB= 285526 NGot= 939524096 MDV= 939343123 LenX= 939343123 LenY= 939255066 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= 939523356 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= 790000000 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. 132 vectors produced by pass 0 Test12= 1.85D-14 1.00D-09 XBig12= 7.16D+02 1.15D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.85D-14 1.00D-09 XBig12= 2.92D+02 3.79D+00. 132 vectors produced by pass 2 Test12= 1.85D-14 1.00D-09 XBig12= 8.71D-01 8.02D-02. 132 vectors produced by pass 3 Test12= 1.85D-14 1.00D-09 XBig12= 6.85D-04 1.68D-03. 106 vectors produced by pass 4 Test12= 1.85D-14 1.00D-09 XBig12= 1.02D-07 1.98D-05. 15 vectors produced by pass 5 Test12= 1.85D-14 1.00D-09 XBig12= 9.90D-12 2.37D-07. 3 vectors produced by pass 6 Test12= 1.85D-14 1.00D-09 XBig12= 3.76D-15 3.98D-09. InvSVY: IOpt=1 It= 1 EMax= 8.17D-14 Solved reduced A of dimension 652 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 255.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 324.211 39.529 214.623 -25.359 10.971 228.675 603.925 129.423 464.106 -75.580 51.308 537.831 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9205.800S 2018-03-17T08:34:32.000+01:00 -18.79333 -18.71156 -14.06280 -13.98500 -9.99272 -9.97642 -9.96769 -9.96558 -9.93606 -9.92414 -9.92205 -9.92079 -9.92064 -9.91937 -9.91915 -9.91890 -9.91454 -9.91444 -9.91382 -9.91074 -9.91018 -9.90646 -9.90597 -9.90444 -9.90381 -9.89849 -0.97107 -0.93263 -0.90696 -0.82050 -0.79553 -0.79069 -0.75137 -0.74226 -0.71564 -0.69286 -0.69029 -0.68064 -0.67016 -0.65572 -0.62321 -0.59038 -0.57291 -0.56902 -0.56252 -0.55810 -0.54467 -0.52704 -0.50160 -0.49838 -0.48623 -0.46837 -0.46066 -0.44854 -0.43017 -0.42398 -0.41919 -0.40946 -0.39989 -0.39602 -0.39230 -0.38892 -0.38323 -0.37718 -0.37663 -0.37182 -0.36243 -0.36101 -0.34768 -0.34457 -0.34018 -0.33575 -0.32640 -0.32435 -0.31987 -0.31455 -0.31404 -0.30884 -0.30263 -0.28956 -0.27231 -0.26274 -0.24848 -0.23971 -0.23357 -0.21210 -0.20912 -0.19329 -0.18575 -0.17496 -0.07428 -0.06794 -0.05493 -0.05054 -0.03609 -0.03005 -0.00748 0.03008 0.04057 0.05209 0.06932 0.07404 0.08257 0.09111 0.09366 0.10005 0.11633 0.11768 0.12333 0.12508 0.12888 0.12933 0.13410 0.13674 0.14000 0.14778 0.15231 0.16153 0.16380 0.17033 0.17298 0.17978 0.18356 0.19042 0.19237 0.20143 0.20907 0.21859 0.21972 0.22200 0.22772 0.23158 0.23594 0.24465 0.24647 0.25020 0.25359 0.25572 0.26113 0.26553 0.26865 0.27717 0.28544 0.29565 0.29811 0.30470 0.30881 0.31643 0.32134 0.32606 0.32843 0.33405 0.34241 0.34284 0.34651 0.34950 0.35786 0.36362 0.36599 0.36800 0.37625 0.37831 0.38023 0.38318 0.38709 0.38883 0.39455 0.40051 0.40369 0.40541 0.40974 0.41678 0.42104 0.42460 0.42875 0.43127 0.43444 0.44637 0.45147 0.46113 0.47145 0.48135 0.48383 0.48711 0.49827 0.50064 0.51250 0.52182 0.53536 0.54622 0.54968 0.56319 0.56650 0.57392 0.58200 0.58702 0.58985 0.59583 0.60967 0.61513 0.61872 0.62760 0.63722 0.65564 0.66898 0.67374 0.68086 0.68718 0.69310 0.70339 0.71865 0.72457 0.73940 0.74413 0.75546 0.77234 0.78686 0.80239 0.81333 0.82542 0.83634 0.84764 0.85541 0.86267 0.87577 0.89141 0.90027 0.91244 0.91892 0.92278 0.93440 0.94222 0.95727 0.96638 0.98199 0.98655 0.99539 1.00449 1.02367 1.03019 1.03980 1.04649 1.05944 1.07673 1.10332 1.11731 1.12533 1.13839 1.15531 1.16431 1.16832 1.18475 1.19948 1.22804 1.23660 1.25398 1.26286 1.27567 1.29182 1.32442 1.36007 1.37394 1.38789 1.41732 1.44152 1.45447 1.49953 1.52204 1.72319 1.79948 22.27228 22.34741 22.43933 22.47142 22.48115 22.54135 22.55884 22.57575 22.58740 22.60055 22.61468 22.62440 22.65955 22.66847 22.68213 22.70322 22.71536 22.75037 22.75460 22.76649 22.77350 22.80975 31.47220 31.54222 41.53509 41.59405 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 N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.436327 -0.240592 -0.438859 0.008689 -0.663480 0.276972 0.135817 0.207097 0.244266 0.440434 0.132122 0.300431 -0.071099 -0.396151 -0.465372 -0.424283 0.118028 -0.441981 -0.278282 -0.255568 -0.365911 -0.425496 -0.778873 -0.212116 -0.229088 -0.239064 0.221572 0.288109 0.327699 0.225863 0.237351 0.215447 0.238221 0.225839 0.227833 0.247850 0.247083 0.231380 0.230362 0.284705 0.356636 0.231199 0.228926 0.232610 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O N N C C C C C C C C C C C C C C C C C C C C C C -0.079691 -0.240592 -0.111160 0.008689 -0.153799 0.276972 0.135817 0.207097 0.244266 0.440434 0.132122 0.300431 -0.071099 -0.170287 -0.228021 -0.208836 0.118028 -0.203760 -0.052444 -0.027735 -0.118061 -0.178413 -0.032426 0.019083 -0.000162 -0.006454 0.00000 1.07476025e+00 2.88978261e+00 1.60317467e+00 3.24210544e+02 3.95286445e+01 2.14623277e+02 -2.53588576e+01 1.09706232e+01 2.28675125e+02 -10.8072 -5.1289 -0.0011 -0.0008 -0.0006 5.9878 14.5898 22.5571 33.2246 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 13.9782 22.4096 33.0654 41.4873 45.7802 62.9941 77.2353 97.8014 112.2790 137.2005 155.7402 186.7178 216.3564 235.1833 261.6697 269.1782 295.4499 310.8649 323.4125 329.9465 342.4573 355.8952 403.7022 414.0639 427.7257 456.8165 486.8379 496.1188 516.8635 530.6109 545.3052 550.6533 587.7771 591.3307 612.9810 631.9140 638.4335 649.5258 657.5646 661.2949 695.7597 701.5012 728.8027 750.6016 753.9912 765.5481 777.0065 802.0043 807.7207 836.7284 850.3931 854.5489 869.7993 882.3840 920.3700 932.9057 954.9935 960.3780 975.7461 981.3825 985.3962 989.5759 997.1425 1014.4118 1032.6475 1033.3203 1045.2306 1045.9002 1075.4922 1082.7208 1145.1489 1152.4573 1161.2157 1174.3208 1175.1183 1183.0384 1189.2680 1206.9996 1228.7173 1240.6143 1250.6531 1270.4551 1286.8600 1306.3283 1315.8480 1339.7704 1368.7599 1377.7244 1390.4149 1403.7991 1420.0652 1426.4822 1435.7174 1436.0587 1463.8772 1469.4758 1470.4711 1472.7452 1482.8637 1517.4381 1559.1085 1583.2092 1588.5709 1592.1034 1608.3117 1611.5902 1627.3700 1634.1239 2979.7931 2984.2234 3045.7157 3062.9520 3108.2693 3118.8273 3120.2329 3127.6202 3133.5279 3137.7855 3143.3101 3144.2125 3146.5065 3155.5533 3161.6313 3169.9150 3525.4070 3580.7149 5.1199 4.9232 1.2650 3.2186 3.7439 6.4991 4.8204 4.4798 6.0323 4.1958 6.5858 4.8873 4.2783 4.5088 3.4105 3.5796 4.1285 5.3579 1.3563 2.2559 5.9938 4.2193 2.8212 3.2767 7.0817 4.3962 4.0874 4.3414 4.2642 3.6361 8.0645 4.2038 4.4813 4.4296 6.1231 4.9881 2.2527 4.9626 1.9655 3.7251 5.1733 1.8343 5.3546 1.5824 3.1400 2.5439 2.6175 1.7473 2.8826 5.6444 1.2700 3.6559 1.7054 3.8617 1.4215 1.3358 2.9284 1.4299 1.4130 1.9406 1.4200 4.6315 1.3555 5.2156 2.2439 2.2441 2.9883 1.6402 3.2240 1.6369 1.4254 2.1718 1.2963 1.1119 1.0611 4.3664 1.1176 1.7187 1.6539 1.6241 3.7838 1.7118 1.8714 1.9758 1.4765 2.2408 2.7025 6.9449 1.2873 2.9932 3.8525 2.1679 2.2178 2.9162 1.2653 1.9714 1.1036 1.4229 2.3975 3.7354 8.3709 5.9474 7.7939 4.6014 5.7441 6.4374 7.4343 6.6550 1.0663 1.0394 1.0901 1.0980 1.0876 1.0858 1.0871 1.0880 1.0868 1.0967 1.0962 1.0921 1.0936 1.0960 1.1001 1.1014 1.0780 1.0661 0.0006 0.0015 0.0008 0.0033 0.0046 0.0152 0.0169 0.0252 0.0448 0.0465 0.0941 0.1004 0.1180 0.1469 0.1376 0.1528 0.2123 0.3051 0.0836 0.1447 0.4142 0.3149 0.2709 0.3310 0.7633 0.5405 0.5708 0.6296 0.6712 0.6032 1.4129 0.7510 0.9122 0.9126 1.3556 1.1735 0.5410 1.2335 0.5007 0.9598 1.4755 0.5318 1.6757 0.5253 1.0518 0.8784 0.9311 0.6622 1.1081 2.3283 0.5411 1.5730 0.7602 1.7715 0.7094 0.6849 1.5735 0.7771 0.7926 1.1012 0.8124 2.6722 0.7941 3.1621 1.4098 1.4117 1.9235 1.0572 2.1971 1.1306 1.1013 1.6995 1.0299 0.9034 0.8633 3.6006 0.9313 1.4753 1.4712 1.4728 3.4870 1.6279 1.8259 1.9865 1.5063 2.3698 2.9831 7.7668 1.4662 3.4753 4.5774 2.5991 2.6934 3.5434 1.5976 2.5081 1.4059 1.8183 3.1061 5.0677 11.9888 8.7832 11.5882 6.8719 8.7541 9.8507 11.6002 10.4705 5.5783 5.4537 5.9579 6.0691 6.1909 6.2226 6.2356 6.2708 6.2874 6.3621 6.3814 6.3611 6.3793 6.4301 6.4791 6.5204 7.8941 8.0537 0.0449 0.4200 1.9045 0.4785 0.8330 2.7756 0.8928 0.6412 0.7353 1.0031 2.3988 2.2340 8.9292 2.5655 3.8386 1.6194 8.0640 1.2956 64.7729 30.6758 1.5664 7.9734 0.4247 3.4436 1.2513 4.6451 6.7606 22.5266 2.5460 2.1631 0.5957 4.8104 2.9041 1.5147 0.2109 6.0000 27.6853 4.5944 47.9515 10.0802 2.2608 46.4765 5.6098 26.7867 1.6469 57.1323 3.9401 24.9777 67.1500 7.2893 3.3689 1.8034 5.4372 4.7507 5.1104 1.3249 18.2578 4.5277 0.6899 37.5502 2.4395 3.9078 1.4424 28.3297 14.7007 18.6196 29.4771 3.2507 4.6024 6.8620 50.6114 7.3374 17.4079 0.7509 0.2827 23.9792 0.6023 13.5125 4.5668 22.4990 97.7761 14.9273 34.0440 2.1871 3.1491 12.0325 8.5772 0.2012 45.2787 10.1334 36.6353 111.4399 32.3101 22.3436 22.8601 6.1509 15.6693 54.7635 8.3020 31.1106 381.3202 5.8633 1.8974 90.0277 12.2417 35.6222 75.4675 28.5663 24.2922 17.8522 13.5846 15.8275 10.8279 3.4524 4.7142 5.2856 0.6719 2.8701 12.5026 16.0073 38.1719 28.4644 29.5056 14.2787 33.1591 45.7741 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.05 -0.13 -0.08 -0.02 0.01 0.01 0.03 0.01 0.03 0.02 0.00 0.08 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