Gaussian 09 GINC-KIMIK2069 CBGUSER 000210984 EM64L-G09RevD.01 20-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:20,21,10,17,18,14,15,13,19,11,12,7,16,8,9,5,6,4,3,1,2/E:(1,2)(4,5)(6,7)(10,11)(14,15)(16,17)(20,21)/CRV:6.3,7.3,8.2,9.2,10.3,11.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:42O1O1NCC3C3CC3C3CC3C3C2C3C3CCCC2CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s2s4;s4;s5;s6s8;s4;s8;s9;s7;s11;s12s14;s3;s3;s3;s13s16;s17;s18;s7;s7;s10;s10;s10;s11;s12;s14;s15;s16;s16;s17;s17;s18;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6158.inp" -scrdir="/scratch/" chk=000210984.chk nprocshared=4 mem=3GB #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 000210984 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 4 4 4 4 5 6 7 7 7 8 8 9 10 10 10 11 11 12 12 13 14 14 15 16 16 16 17 17 17 18 18 18 20 20 20 21 21 21 5 6 16 17 18 5 6 7 10 8 9 13 22 23 9 11 12 24 25 26 14 27 15 28 19 15 29 30 19 31 32 20 33 34 21 35 36 37 38 39 40 41 42 1.2018 1.2014 1.505 1.5023 1.5017 1.5537 1.5543 1.5405 1.5233 1.497 1.4973 1.4404 1.1173 1.1176 1.4153 1.3852 1.3851 1.0991 1.0992 1.0974 1.4089 1.0903 1.409 1.0905 1.2067 1.3947 1.0903 1.0904 1.4461 1.1219 1.1182 1.5295 1.1108 1.1148 1.5292 1.1112 1.1143 1.0998 1.0954 1.0946 1.0995 1.0955 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 16 16 17 5 5 5 6 6 7 1 1 4 2 2 4 4 4 4 13 13 22 5 5 9 6 6 8 4 4 4 24 24 25 8 8 14 9 9 15 11 11 15 12 12 14 3 3 3 19 19 31 3 3 3 20 20 33 3 3 3 21 21 35 17 17 17 37 37 38 18 18 18 40 40 41 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 17 18 18 6 7 10 7 10 10 4 8 8 4 9 9 13 22 23 22 23 23 9 11 11 8 12 12 24 25 26 25 26 26 14 27 27 15 28 28 15 29 29 14 30 30 19 31 32 31 32 32 20 33 34 33 34 34 21 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 111.11 110.3562 111.3351 104.7979 110.4473 109.7166 110.3506 109.6849 111.6243 125.8018 127.0501 107.1443 125.7147 127.1586 107.118 112.8019 109.0193 108.9896 109.8659 109.854 106.0819 110.4724 128.5545 120.9699 110.4662 128.5598 120.972 111.2414 111.2098 112.0559 107.7682 107.1751 107.1563 118.1551 120.8078 121.0367 118.1461 120.8328 121.0204 120.8712 119.2724 119.8562 120.8854 119.2355 119.8786 110.7052 107.6218 113.1219 108.8517 109.7686 106.587 109.8358 112.9159 108.2539 110.3442 108.7822 106.5614 110.246 112.9651 107.7652 110.2594 108.9224 106.5133 110.5181 112.1544 110.8476 107.0811 108.0325 108.0331 110.7012 112.239 111.0525 106.9031 107.8844 107.8572 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A76 A77 A78 A79 7 13 7 13 13 19 13 19 19 16 19 16 8 11 8 11 -1 -1 -2 -2 180.7132 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.21 180.2815 179.6402 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 17 17 17 18 18 18 16 16 16 18 18 18 16 16 16 17 17 17 6 6 7 7 10 10 5 5 7 7 10 10 5 5 5 6 6 6 10 10 10 5 5 5 6 6 6 7 7 7 1 1 4 4 2 2 4 4 4 4 4 22 22 22 23 23 23 5 5 11 11 5 5 9 9 6 6 8 8 8 8 27 27 9 9 28 28 11 11 29 29 3 3 3 33 33 33 34 34 34 3 3 3 35 35 35 36 36 36 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 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 9 9 9 9 16 16 16 16 16 16 16 16 16 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 19 31 32 19 31 32 20 33 34 20 33 34 21 35 36 21 35 36 1 8 1 8 1 8 2 9 2 9 2 9 13 22 23 13 22 23 13 22 23 24 25 26 24 25 26 24 25 26 9 11 9 11 8 12 8 12 3 31 32 3 31 32 3 31 32 6 12 6 12 14 27 14 27 15 28 15 28 15 29 15 29 14 30 14 30 12 30 12 30 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 -65.7733 175.3781 57.9062 170.2252 51.3766 -66.0954 162.99 -73.3853 44.3441 -73.5669 50.0578 167.7872 -73.003 50.8554 168.2381 163.1254 -73.0163 44.3665 -179.6439 -0.3186 61.5155 -119.1592 -61.9483 117.377 179.1435 0.158 -61.9507 119.0638 61.4262 -117.5593 56.2675 -66.0648 178.5633 -59.1381 178.5297 63.1577 178.6191 56.2868 -59.0851 62.5669 -177.2977 -57.3883 177.1725 -62.6921 57.2172 -60.203 59.9324 179.8418 179.6952 -0.9544 0.3809 179.7312 -178.896 1.6279 0.0704 -179.4056 -21.13 97.0461 -146.8708 100.9166 -140.9072 -24.8242 -143.0667 -24.8905 91.1925 -0.2851 179.2371 -179.6926 -0.1704 -179.2988 0.4724 -0.0086 179.7626 179.648 -0.0486 0.2206 -179.476 0.1299 179.9329 -179.6409 0.1622 -0.0991 -179.8219 179.5969 -0.1258 -0.0771 179.6439 -179.879 -0.158 -50.2387 69.1677 -169.9875 -175.3545 -55.9482 64.8966 68.0811 -172.5126 -51.6677 -48.3143 71.0471 -168.1311 -173.7247 -54.3634 66.4584 69.7351 -170.9035 -50.0817 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 239 252 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 42 42 42 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= 14196 NPrTT= 72135 LenC2= 12878 LenP2D= 41066. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 4.18D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00071 0.00131 0.00249 0.00357 0.00374 0.00407 0.00444 0.00522 0.00602 0.00962 0.01560 0.01723 0.02026 0.02048 0.02063 0.02073 0.02130 0.02162 0.02177 0.02569 0.02836 0.02928 0.03182 0.03382 0.04085 0.04145 0.04291 0.04611 0.04718 0.05271 0.05321 0.05431 0.05470 0.05480 0.05622 0.05630 0.05710 0.05780 0.06083 0.07460 0.07856 0.08061 0.09268 0.09477 0.09636 0.12288 0.12727 0.12850 0.13020 0.13478 0.14022 0.15113 0.15685 0.15965 0.16000 0.16000 0.16000 0.16003 0.16009 0.16012 0.16017 0.16059 0.16107 0.16189 0.18570 0.19034 0.19369 0.21490 0.22001 0.22606 0.23835 0.24514 0.24748 0.24970 0.25003 0.25071 0.25625 0.26580 0.27138 0.29437 0.29522 0.29650 0.29878 0.31331 0.31530 0.31624 0.31698 0.31841 0.32010 0.32048 0.32271 0.32401 0.32521 0.32901 0.33721 0.33747 0.33776 0.33790 0.33962 0.34034 0.34061 0.34278 0.34345 0.34638 0.34757 0.34768 0.34784 0.34832 0.35616 0.38411 0.38965 0.40021 0.41493 0.44138 0.45262 0.46900 0.47678 0.86968 1.01383 1.04056 RFO step: Lambda=-4.68011973D-08. 1 2 0.00116308 0.00000092 0.00000040 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 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 2.37839 2.37754 2.82078 2.81769 2.81299 2.92890 2.92883 2.96061 2.92967 2.81972 2.82037 2.78378 2.09276 2.09322 2.68285 2.66574 2.66539 2.08667 2.08677 2.08697 2.67018 2.06865 2.67015 2.06828 2.33131 2.69049 2.07034 2.07025 2.78689 2.08918 2.12278 2.91015 2.11871 2.08809 2.91260 2.12101 2.08636 2.08666 2.08844 2.08980 2.08605 2.08800 2.08964 1.95120 1.93200 1.96782 1.81038 1.93644 1.93611 1.93786 1.93505 1.90688 2.18383 2.21097 1.88835 2.18339 2.21168 1.88801 1.99124 1.87363 1.87311 1.92272 1.91789 1.88138 1.91893 2.25101 2.11324 1.91909 2.25043 2.11367 1.91585 1.91478 1.94853 1.90965 1.88739 1.88698 2.05899 2.10051 2.12368 2.05897 2.10016 2.12405 2.11082 2.09147 2.08090 2.11068 2.09178 2.08073 1.98365 1.88526 1.94479 1.89306 1.89348 1.85887 1.97067 1.94297 1.86869 1.91920 1.89399 1.86385 1.98055 1.94164 1.87336 1.91530 1.88879 1.85893 1.91501 1.96528 1.91940 1.88861 1.89809 1.87587 1.91896 1.96629 1.92212 1.88642 1.89635 1.87177 3.12625 3.17290 3.14259 3.13819 -1.06652 3.11526 1.07927 3.00707 0.90566 -1.13033 2.82464 -1.28990 0.74124 -1.26856 0.90008 2.93122 -1.25052 0.91945 2.94671 2.83232 -1.28090 0.74636 -3.13855 -0.00607 1.06278 -2.08792 -1.06017 2.07231 3.13190 0.00489 -1.07040 2.08577 1.05280 -2.07421 0.99168 -1.14396 3.12079 -1.01194 3.13561 1.11717 3.13166 0.99601 -1.02242 1.08498 -3.09922 -1.00773 3.08672 -1.09749 0.99401 -1.05520 1.04378 3.13527 3.13754 -0.00399 0.00524 -3.13629 -3.12867 0.01003 -0.00196 3.13674 -0.50070 1.60098 -2.67805 1.60916 -2.57234 -0.56819 -2.60403 -0.50235 1.50181 -0.00205 -3.14101 3.13949 0.00053 3.14090 -0.00112 -0.00063 3.14054 -3.13846 0.00679 -0.00004 -3.13797 0.00028 3.14064 -3.14089 -0.00053 -0.00031 -3.13945 3.13756 -0.00158 0.00020 3.13935 -3.14017 -0.00102 -0.97058 1.13403 -3.05767 3.13099 -1.04759 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0.00000 0.00001 0.00004 -0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00003 -0.00004 -0.00005 -0.00002 0.00002 -0.00004 -0.00007 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00017 -0.00014 0.00001 0.00000 0.00013 -0.00006 0.00004 -0.00013 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00009 0.00003 -0.00001 -0.00001 -0.00006 -0.00004 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00004 -0.00002 -0.00001 -0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00005 0.00005 0.00000 -0.00008 0.00003 -0.00005 0.00002 -0.00002 -0.00004 0.00006 0.00000 -0.00002 -0.00022 -0.00001 0.00006 0.00007 0.00010 0.00002 0.00006 -0.00001 0.00003 -0.00005 -0.00002 -0.00001 -0.00004 -0.00010 0.00012 -0.00007 0.00004 0.00005 0.00017 -0.00009 0.00001 -0.00005 -0.00157 -0.00153 -0.00150 -0.00134 -0.00130 -0.00127 -0.00014 -0.00007 -0.00012 -0.00047 -0.00039 -0.00045 -0.00055 -0.00064 -0.00058 -0.00021 -0.00030 -0.00024 -0.00022 -0.00032 -0.00033 -0.00043 -0.00040 -0.00050 0.00019 0.00029 0.00036 0.00046 0.00033 0.00042 -0.00035 -0.00041 -0.00037 -0.00045 -0.00051 -0.00047 -0.00032 -0.00039 -0.00035 0.00052 0.00053 0.00053 0.00041 0.00041 0.00041 0.00039 0.00039 0.00039 0.00014 0.00010 0.00025 0.00021 -0.00006 -0.00008 -0.00015 -0.00017 0.00113 0.00114 0.00106 0.00126 0.00127 0.00118 0.00111 0.00113 0.00104 -0.00006 -0.00004 -0.00002 0.00000 0.00003 0.00004 -0.00001 0.00000 0.00004 0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00051 -0.00054 -0.00054 -0.00054 -0.00057 -0.00057 -0.00055 -0.00058 -0.00058 -0.00092 -0.00110 -0.00102 -0.00080 -0.00098 -0.00090 -0.00092 -0.00110 -0.00101 2.37837 2.37752 2.82086 2.81780 2.81306 2.92887 2.92887 2.96053 2.92969 2.81971 2.82034 2.78377 2.09277 2.09322 2.68289 2.66571 2.66537 2.08666 2.08676 2.08696 2.67018 2.06865 2.67015 2.06828 2.33129 2.69046 2.07033 2.07025 2.78688 2.08921 2.12274 2.91010 2.11869 2.08811 2.91256 2.12094 2.08636 2.08665 2.08844 2.08979 2.08603 2.08800 2.08963 1.95103 1.93185 1.96783 1.81037 1.93657 1.93605 1.93790 1.93493 1.90690 2.18383 2.21096 1.88835 2.18337 2.21169 1.88802 1.99133 1.87366 1.87310 1.92271 1.91782 1.88134 1.91893 2.25101 2.11324 1.91907 2.25045 2.11366 1.91589 1.91476 1.94852 1.90964 1.88737 1.88700 2.05900 2.10049 2.12369 2.05897 2.10014 2.12406 2.11082 2.09148 2.08089 2.11068 2.09179 2.08071 1.98370 1.88530 1.94479 1.89297 1.89351 1.85883 1.97069 1.94295 1.86865 1.91925 1.89399 1.86383 1.98033 1.94163 1.87342 1.91537 1.88889 1.85896 1.91507 1.96526 1.91943 1.88856 1.89806 1.87586 1.91892 1.96619 1.92224 1.88635 1.89638 1.87182 3.12642 3.17281 3.14261 3.13814 -1.06809 3.11373 1.07777 3.00573 0.90436 -1.13160 2.82450 -1.28997 0.74111 -1.26903 0.89969 2.93077 -1.25107 0.91881 2.94613 2.83211 -1.28120 0.74612 -3.13877 -0.00639 1.06246 -2.08836 -1.06057 2.07181 3.13209 0.00518 -1.07004 2.08623 1.05313 -2.07379 0.99133 -1.14438 3.12041 -1.01238 3.13510 1.11670 3.13133 0.99563 -1.02277 1.08550 -3.09870 -1.00721 3.08712 -1.09708 0.99442 -1.05481 1.04417 3.13566 3.13768 -0.00389 0.00549 -3.13608 -3.12872 0.00996 -0.00212 3.13656 -0.49957 1.60212 -2.67699 1.61042 -2.57107 -0.56700 -2.60292 -0.50123 1.50285 -0.00210 -3.14105 3.13947 0.00052 3.14093 -0.00107 -0.00064 3.14054 -3.13843 0.00682 -0.00003 -3.13797 0.00028 3.14064 -3.14089 -0.00054 -0.00033 -3.13945 3.13756 -0.00156 0.00020 3.13934 -3.14016 -0.00103 -0.97109 1.13349 -3.05821 3.13045 -1.04816 1.04333 1.09760 -3.08101 -0.98952 -0.93756 1.16751 -3.02676 -3.12161 -1.01653 1.07238 1.13957 -3.03854 -0.94963 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000011 0.005606 0.001163 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.574938e-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 1 2 3 3 3 4 4 4 4 5 6 7 7 7 8 8 9 10 10 10 11 11 12 12 13 14 14 15 16 16 16 17 17 17 18 18 18 20 20 20 21 21 21 5 6 16 17 18 5 6 7 10 8 9 13 22 23 9 11 12 24 25 26 14 27 15 28 19 15 29 30 19 31 32 20 33 34 21 35 36 37 38 39 40 41 42 1.2586 1.2581 1.4927 1.4911 1.4886 1.5499 1.5499 1.5667 1.5503 1.4921 1.4925 1.4731 1.1074 1.1077 1.4197 1.4106 1.4105 1.1042 1.1043 1.1044 1.413 1.0947 1.413 1.0945 1.2337 1.4237 1.0956 1.0955 1.4748 1.1055 1.1233 1.54 1.1212 1.105 1.5413 1.1224 1.1041 1.1042 1.1052 1.1059 1.1039 1.1049 1.1058 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 17 5 5 5 6 6 7 1 1 4 2 2 4 4 4 4 13 13 22 5 5 9 6 6 8 4 4 4 24 24 25 8 8 14 9 9 15 11 11 15 12 12 14 3 3 3 19 19 31 3 3 3 20 20 33 3 3 3 21 21 35 17 17 17 37 37 38 18 18 18 40 40 41 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 17 18 18 6 7 10 7 10 10 4 8 8 4 9 9 13 22 23 22 23 23 9 11 11 8 12 12 24 25 26 25 26 26 14 27 27 15 28 28 15 29 29 14 30 30 19 31 32 31 32 32 20 33 34 33 34 34 21 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 111.7956 110.6953 112.7478 103.727 110.9499 110.9307 111.031 110.8704 109.2564 125.124 126.6792 108.1945 125.099 126.7198 108.1753 114.0898 107.351 107.3212 110.1638 109.8869 107.7951 109.9466 128.9734 121.08 109.9555 128.94 121.1043 109.7701 109.7091 111.6424 109.4149 108.1395 108.1162 117.9715 120.3504 121.6781 117.9701 120.3303 121.6992 120.9409 119.8323 119.2267 120.9331 119.8499 119.2168 113.6549 108.0172 111.4285 108.4642 108.4886 106.5056 112.9113 111.3241 107.0681 109.962 108.5176 106.791 113.4771 111.248 107.3354 109.7388 108.2198 106.5091 109.7221 112.6021 109.9737 108.2093 108.7523 107.4795 109.9484 112.6601 110.1293 108.084 108.6527 107.2445 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A76 A77 A78 7 13 7 13 19 13 19 16 19 8 11 8 -1 -1 -2 179.1211 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 181.7937 180.0574 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 17 17 17 18 18 18 16 16 16 18 18 18 16 16 16 17 17 17 6 6 7 7 10 10 5 5 7 7 10 10 5 5 5 6 6 6 10 10 10 5 5 5 6 6 6 7 7 7 1 1 4 4 2 2 4 4 4 4 4 22 22 22 23 23 23 5 5 11 11 5 5 9 9 6 6 8 8 8 8 27 27 9 9 28 28 11 11 29 29 3 3 3 33 33 33 34 34 34 3 3 3 35 35 35 36 36 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 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 9 9 9 9 16 16 16 16 16 16 16 16 16 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 19 31 32 19 31 32 20 33 34 20 33 34 21 35 36 21 35 36 1 8 1 8 1 8 2 9 2 9 2 9 13 22 23 13 22 23 13 22 23 24 25 26 24 25 26 24 25 26 9 11 9 11 8 12 8 12 3 31 32 3 31 32 3 31 32 6 12 6 12 14 27 14 27 15 28 15 28 15 29 15 29 14 30 14 30 12 30 12 30 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 -61.1068 178.4913 61.8377 172.2923 51.8904 -64.7632 161.8398 -73.906 42.4696 -72.6833 51.5709 167.9466 -71.6494 52.6805 168.8339 162.2799 -73.3902 42.7632 -179.8258 -0.348 60.893 -119.6292 -60.7433 118.7345 179.4447 0.2804 -61.3296 119.5061 60.3209 -118.8434 56.8189 -65.5444 178.808 -57.9797 179.657 64.0093 179.4307 57.0675 -58.5802 62.1647 -177.5725 -57.7388 176.8559 -62.8813 56.9524 -60.4586 59.8042 179.6379 179.7677 -0.2289 0.3003 -179.6963 -179.2595 0.5749 -0.1125 179.7219 -28.6881 91.7294 -153.4408 92.198 -147.3845 -32.5546 -149.2002 -28.7827 86.0472 -0.1172 -179.9668 179.8797 0.0301 179.9601 -0.0641 -0.0361 179.9397 -179.8206 0.3893 -0.0025 -179.7925 0.0158 179.9453 -179.9597 -0.0301 -0.0179 -179.8774 179.7691 -0.0904 0.0113 179.8718 -179.9187 -0.0582 -55.6101 64.975 -175.1916 179.3926 -60.0223 59.8111 62.919 -176.4959 -56.6624 -53.6655 66.9567 -173.3625 -178.809 -58.1867 61.4941 65.3451 -174.0327 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 262.19809999999984 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4.733404 3.108189 2.527892 4.108012 4.080275 5.403915 0.000000 7.982053 6.902635 2.892665 7.273382 7.326088 6.748911 6.661079 6.885624 6.531372 8.768764 7.175706 6.470635 5.264354 7.107443 6.764273 2.897145 4.326304 2.215539 4.134610 5.115219 1.104923 7.372128 6.934056 9.283150 8.950227 9.362447 7.711767 6.518341 7.601936 7.031350 2.128901 3.343020 4.661213 4.944847 2.554197 3.100406 5.183594 4.995115 6.164760 1.787919 0.000000 8.835174 8.272263 3.476021 8.497701 8.279050 7.978121 8.028326 7.670380 7.480674 10.036357 7.641971 7.251698 6.609395 7.404489 7.207733 4.100794 4.630025 2.184349 5.438953 4.995623 1.105789 8.677439 8.445388 10.521355 10.345499 10.540658 8.060475 7.395490 7.653840 7.316548 3.663390 4.441146 4.849418 5.523219 2.537954 2.459270 5.158409 4.498229 6.034223 1.795038 1.779897 0.000000 0.3965058 0.2209813 0.1945094 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= 241 243 244 244 244 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 14196 NPrTT= 72135 LenC2= 12759 LenP2D= 40338. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 4.22D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 241 241 241 243 243 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -902.011981533449 -902.152775905192 -0.140794371742 -902.280018777272 -0.127242872080 -901.491086741103 0.788932036169 -902.350414983185 -0.859328242082 -902.418661881489 -0.068246898304 -902.421722545118 -0.003060663630 -902.421848686802 -0.000126141684 -902.421856970437 -0.000008283635 -902.421637953755 0.000219016682 -902.421638818115 -0.000000864360 -902.421638316490 0.000000501625 -902.421639961810 -0.000001645320 -902.421639979948 -0.000000018138 -902.421639980863 -0.000000000914 -902.421639981101 -0.000000000239 -902.421639981144 -0.000000000043 -902.421639981129 0.000000000015 -902.421639981 18 8.987633423446e+02 -5.449343060881e+03 1.973984959758e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212170 IEndB= 212170 NGot= 402653184 MDV= 402521411 LenX= 402521411 LenY= 402457466 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. -7.84572524e-01 8.44991894e-01 -2.00099644e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 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 0.004694741 -0.007901188 0.083452608 0.017115498 -0.035246755 -0.074284324 -0.009748526 -0.007991779 0.010865856 -0.000391792 0.004680291 -0.001098714 -0.005416358 0.008260776 -0.083042977 -0.017760446 0.035402252 0.073893797 0.017640614 -0.017101413 0.004183211 0.006294496 -0.013047431 -0.003474672 0.004921557 -0.011090734 0.008400872 0.011491421 -0.004712624 0.001593106 -0.004395728 0.011729234 0.008623671 -0.003588533 0.007837617 -0.013129266 0.028429794 -0.006728029 0.002093929 -0.002287147 0.006583050 0.015123012 -0.000633993 0.000689791 -0.016985688 -0.014199954 0.006157404 -0.012043518 0.010465689 0.000999758 -0.006738829 0.007750435 0.009925934 -0.000983186 -0.033861844 0.000139044 -0.002653198 0.001402016 0.003027457 -0.000499688 -0.000455840 0.001913065 -0.003325048 0.000377087 0.003539589 -0.003890667 -0.000191160 0.004662273 0.002624903 -0.000888033 -0.001225095 0.004298992 -0.000318541 -0.002595723 -0.003637936 0.001999342 0.004898556 -0.000713324 0.000075520 0.000233077 0.003159499 0.000465469 -0.000929235 -0.002840900 -0.001619843 0.003284875 0.000655271 -0.001367289 0.002844060 -0.001800009 0.002300801 0.001759798 0.008926344 -0.001938903 0.000668494 0.001568072 -0.003998466 -0.003131912 0.001360538 -0.005178213 0.001098111 -0.003555351 -0.001078860 -0.004142915 0.003068408 0.002641969 -0.005632747 -0.002558425 0.001917079 -0.001518658 -0.001703866 -0.006007430 0.002661145 0.001112884 0.001227414 0.001954847 0.007310838 0.002370306 0.002986364 0.000982158 -0.000948032 -0.005789279 -0.002595299 -0.007306316 0.000848655 -0.001743087 0.083452608 0.016441207 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -902.438852338141 -902.438860730974 -0.000008392833 -902.438860534199 0.000000196775 -902.438860784459 -0.000000250260 -902.438860799345 -0.000000014886 -902.438860801743 -0.000000002398 -902.438860802095 -0.000000000352 -902.438860802090 0.000000000005 -902.438860802100 -0.000000000010 -902.438860802 9 8.977898689145e+02 -5.377182246919e+03 1.938455404994e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212170 IEndB= 212170 NGot= 402653184 MDV= 402521411 LenX= 402521411 LenY= 402457466 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 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 -18.769072 -18.768524 -13.986930 -9.998370 -9.997893 -9.938946 -9.938549 -9.938262 -9.937624 -9.937436 -9.937332 -9.935896 -9.935573 -9.930997 -9.916857 -9.910637 -9.903035 -9.901419 -9.901058 -9.882405 -9.878546 -0.964277 -0.960007 -0.835331 -0.817882 -0.771308 -0.723262 -0.707388 -0.698385 -0.682718 -0.669300 -0.634613 -0.624102 -0.599087 -0.598567 -0.556504 -0.553055 -0.518778 -0.512412 -0.507118 -0.456036 -0.455063 -0.438238 -0.433285 -0.422451 -0.419575 -0.416204 -0.410450 -0.408055 -0.386033 -0.383418 -0.382654 -0.377737 -0.373045 -0.368503 -0.361956 -0.347999 -0.344263 -0.341424 -0.337091 -0.336761 -0.332149 -0.325125 -0.323752 -0.314623 -0.310998 -0.307734 -0.298167 -0.284008 -0.255313 -0.254427 -0.231055 -0.222057 -0.219208 -0.203666 -0.161266 -0.119630 -0.099650 -0.022006 -0.019917 0.006115 0.025222 0.076756 0.082821 0.087510 0.091808 0.098148 0.100564 0.108487 0.113324 0.120484 0.123690 0.126648 0.127918 0.132798 0.135032 0.138545 0.139946 0.143261 0.149305 0.157415 0.160888 0.164615 0.171168 0.177760 0.179541 0.185380 0.189996 0.191818 0.192925 0.203302 0.204830 0.207517 0.210773 0.216696 0.219741 0.222288 0.230347 0.234730 0.242921 0.255686 0.257741 0.266458 0.271312 0.272285 0.276911 0.284985 0.292057 0.297144 0.305218 0.315173 0.318619 0.321492 0.327228 0.329104 0.335775 0.340039 0.342200 0.349064 0.350960 0.358008 0.372318 0.378512 0.385811 0.388640 0.396563 0.400766 0.406271 0.411417 0.415203 0.419519 0.429820 0.434885 0.446076 0.453380 0.460472 0.465979 0.472396 0.478790 0.498377 0.501701 0.515473 0.520050 0.526634 0.542027 0.567059 0.570722 0.585655 0.591590 0.599972 0.601286 0.608152 0.618022 0.624570 0.652216 0.677734 0.709695 0.728338 0.742604 0.749236 0.786598 0.788548 0.804697 0.817994 0.823624 0.828131 0.842038 0.876829 0.881569 0.889204 0.899814 0.909054 0.914783 0.929129 0.950460 0.954887 0.970644 0.977748 0.987588 0.991170 1.019506 1.032747 1.047490 1.061265 1.062979 1.073061 1.086510 1.099771 1.102419 1.110907 1.125185 1.134999 1.137553 1.162053 1.175482 1.186290 1.216346 1.227395 1.232794 1.254960 1.262044 1.298444 1.303683 1.312630 1.356330 1.385660 1.400044 1.459057 1.530159 1.719755 1.746035 22.284496 22.409787 22.484939 22.525929 22.555040 22.557785 22.565176 22.571896 22.616534 22.636930 22.643666 22.656334 22.670036 22.680483 22.681124 22.707025 22.768518 22.874903 31.541628 41.543617 41.565119 29.116634 29.116636 22.049662 15.954096 15.954123 15.957962 15.956011 15.955893 15.951385 15.956313 15.950782 15.954522 15.954601 15.957229 15.958920 15.958808 15.944957 15.959049 15.956286 15.957128 15.956917 2.604687 2.682923 1.714344 1.556475 1.493757 1.561063 1.660886 1.594984 1.392099 1.488265 1.542207 1.461814 1.764779 1.600829 1.386714 1.550229 1.689852 1.346361 1.306010 1.263902 1.302487 1.257021 1.615361 1.118101 1.158305 1.275206 1.251833 1.070647 1.448974 2.026940 1.092931 1.149291 1.425982 1.216142 1.168798 1.749502 1.321127 1.570477 1.274161 1.183313 1.453077 1.382501 1.268502 1.470268 1.349252 1.225768 1.256397 1.192573 1.438899 1.264263 1.614320 1.773360 1.395135 2.323566 1.670368 1.874080 1.638374 1.827600 1.706398 1.531809 1.415542 1.195232 1.140330 1.139167 1.224588 1.137115 1.780369 1.152381 1.229094 1.406942 1.388158 1.159093 1.180789 1.481406 1.277931 1.215427 1.256886 1.206194 1.236351 1.151412 1.255793 1.192969 1.150726 1.407009 1.373457 1.210436 1.319713 1.390591 1.366451 1.357396 1.439952 1.335458 1.387160 1.364008 1.315254 1.508474 1.362733 1.526695 1.479137 1.464233 1.459272 1.531553 1.396396 1.366819 1.878934 1.537433 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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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13255 0.85911 0.97981 0.85754 1.01559 1.28190 1.06534 0.35867 0.40826 0.20571 1.13255 0.85911 0.98005 0.85754 1.00568 1.22697 1.12989 0.34994 0.36631 0.25461 1.15947 0.83081 0.83571 0.76994 0.97080 1.01822 0.99870 0.14315 0.20652 0.16477 1.17433 0.81385 0.72092 0.55809 0.87133 0.86266 0.86060 0.03520 0.02718 0.04359 1.17463 0.81361 0.78733 0.38315 0.70422 0.88608 0.87015 0.16083 0.17348 0.08000 1.17463 0.81361 0.78754 0.38150 0.70303 0.87229 0.88528 0.15451 0.13543 0.11980 1.17425 0.81418 0.72647 0.66561 0.84986 0.87568 0.95905 0.06867 0.13260 0.23040 1.17436 0.81371 0.75585 0.47517 0.78891 0.89957 0.91953 0.17351 -0.00999 -0.24424 1.17436 0.81371 0.75608 0.47617 0.78713 0.89210 0.92813 0.17198 -0.02692 -0.22828 1.17424 0.81427 0.72383 0.72270 0.83908 0.92863 0.94061 0.12428 0.23977 0.22622 1.17439 0.81398 0.75590 0.55848 0.76089 0.88634 0.96033 0.18915 0.07979 0.19549 1.17439 0.81399 0.75598 0.56069 0.76053 0.88641 0.96027 0.18695 0.08393 0.19173 1.17447 0.81378 0.74337 0.34564 0.93856 0.80128 0.81511 0.01377 0.19418 0.16724 1.17445 0.81412 0.75976 0.53248 0.76663 0.91269 0.91252 0.22353 0.15490 -0.03947 1.17445 0.81412 0.76002 0.53252 0.76410 0.90211 0.92511 0.20966 0.09566 0.03053 1.17429 0.81418 0.73330 0.65023 0.86050 0.83932 0.95714 0.10340 0.08501 0.18558 1.17434 0.81422 0.73153 0.62468 0.94776 0.88656 0.78999 0.18649 0.08332 0.07182 1.17435 0.81424 0.73324 0.61062 0.79337 0.94185 0.88898 0.08036 0.17727 0.08891 1.17450 0.81372 0.74830 0.33437 0.93994 0.79908 0.80317 0.01807 0.19952 0.21968 1.17425 0.81432 0.72582 0.68691 0.91963 0.86581 0.92017 0.22619 0.13612 0.22454 1.17425 0.81435 0.72637 0.68120 0.91955 0.92211 0.86440 0.22226 0.24030 0.12674 0.50521 0.24114 0.50447 0.24107 0.50737 0.25177 0.50735 0.25163 0.50995 0.25798 0.51086 0.21188 0.51102 0.21100 0.51441 0.24525 0.51441 0.24631 0.51099 0.25440 0.50560 0.28382 0.51177 0.31156 0.51425 0.24923 0.51146 0.31431 0.51807 0.27238 0.50955 0.25401 0.51313 0.28264 0.50927 0.28009 0.50826 0.26015 0.51325 0.27559 0.50944 0.27896 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 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 -0.164466 -0.162652 -0.098094 0.032253 -0.033488 -0.027632 -0.496763 0.253616 0.255537 -0.733635 -0.374739 -0.374876 -0.007398 -0.211604 -0.208282 -0.402945 -0.310732 -0.303180 -0.050346 -0.693750 -0.691537 0.253649 0.254457 0.240854 0.241023 0.232072 0.277258 0.277981 0.240342 0.239278 0.234607 0.210580 0.176663 0.236521 0.174230 0.209551 0.236433 0.204231 0.210636 0.231598 0.211155 0.211593 0.00000 -7.29434391e-01 9.55487716e-01 -8.62635755e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8540 2.4286 -0.2193 3.0633 -116.8737 -111.3337 -134.0889 0.2957 0.9069 -5.4129 3.8917 9.4318 -13.3235 0.2957 0.9069 -5.4129 10.3186 31.8453 -6.2156 12.8782 -23.5992 11.4377 -21.7296 23.5939 -0.9004 -12.5618 -4822.9944 -2114.9993 -1469.4747 -78.6494 144.9695 -110.1627 39.0485 102.6642 13.7277 -1207.2236 -1155.5490 -573.5312 8.2817 57.1802 9.7339 0 -902.4388608 5.048E-9 1.888E-5 2.89342,7.0122763,-9.9056962,0.2198177,0.6742578,-4.0243403 C01 [X(C18H21N1O2)] -0.7294344 0.9554877 -0.0862636 @ -0.000001083 0.000012920 -0.000079887 -0.000015606 0.000029943 0.000080555 -0.000022698 0.000027980 -0.000012204 -0.000023023 0.000017316 0.000017373 0.000003149 -0.000016873 0.000087488 0.000025421 -0.000043121 -0.000089842 -0.000008023 -0.000025345 0.000001691 -0.000003624 0.000023144 0.000024296 -0.000000578 0.000004326 -0.000037638 0.000012783 0.000006228 0.000000589 0.000005771 -0.000008193 -0.000017944 0.000000378 -0.000008389 0.000012703 0.000008545 0.000003746 0.000001841 -0.000001148 0.000002904 -0.000014318 -0.000002629 0.000001600 -0.000002460 0.000005618 -0.000017290 0.000027590 -0.000011539 0.000013772 0.000013056 0.000008055 -0.000011543 0.000007036 -0.000009206 -0.000015709 -0.000006214 0.000001363 -0.000015532 -0.000004926 0.000004363 -0.000012119 0.000016716 0.000001103 0.000005021 0.000003126 -0.000000500 0.000009219 0.000007849 0.000004001 0.000003940 0.000004107 0.000001058 -0.000000525 0.000003810 -0.000002974 0.000001943 0.000002932 -0.000000102 0.000000534 -0.000001416 0.000001193 -0.000010654 -0.000005675 -0.000002223 0.000001527 -0.000013239 -0.000002134 -0.000002441 -0.000005480 -0.000003925 -0.000011950 -0.000010805 0.000008548 0.000016453 -0.000001205 0.000002028 0.000004790 0.000006400 -0.000000914 0.000005486 0.000004556 0.000006027 0.000007640 -0.000006734 -0.000000640 -0.000002430 -0.000006683 -0.000001386 0.000010714 -0.000000944 0.000004175 0.000009868 -0.000001479 0.000001163 0.000003240 -0.000002540 -0.000002198 -0.000007388 -0.000003097 0.000014954 -0.000007071 0.000002023 -0.000003543 -0.000007678 -0.000001006 262.19809999999984 AuxInfo=1/0/N:20,21,10,17,18,14,15,13,19,11,12,7,16,8,9,5,6,4,3,1,2/E:(1,2)(4,5)(6,7)(10,11)(14,15)(16,17)(20,21)/CRV:6.3,7.3,8.2,9.2,10.3,11.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:42O1O1NCC3C3CC3C3CC3C3C2C3C3CCCC2CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s2s4;s4;s5;s6s8;s4;s8;s9;s7;s11;s12s14;s3;s3;s3;s13s16;s17;s18;s7;s7;s10;s10;s10;s11;s12;s14;s15;s16;s16;s17;s17;s18;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000210984 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C18H21NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.19809999999984 0 1 AuxInfo=1/0/N:20,21,10,17,18,14,15,13,19,11,12,7,16,8,9,5,6,4,3,1,2/E:(1,2)(4,5)(6,7)(10,11)(14,15)(16,17)(20,21)/CRV:6.3,7.3,8.2,9.2,10.3,11.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:42O1O1NCC3C3CC3C3CC3C3C2C3C3CCCC2CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s2s4;s4;s5;s6s8;s4;s8;s9;s7;s11;s12s14;s3;s3;s3;s13s16;s17;s18;s7;s7;s10;s10;s10;s11;s12;s14;s15;s16;s16;s17;s17;s18;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7055.inp" -scrdir="/scratch/" chk=000210984-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 000210984 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000281 0.000061 0.065647 0.026709 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.414235e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1638.4981469527 252 588 252 76 76 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 42 42 42 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 0 262.19809999999984 AuxInfo=1/0/N:20,21,10,17,18,14,15,13,19,11,12,7,16,8,9,5,6,4,3,1,2/E:(1,2)(4,5)(6,7)(10,11)(14,15)(16,17)(20,21)/CRV:6.3,7.3,8.2,9.2,10.3,11.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:42O1O1NCC3C3CC3C3CC3C3C2C3C3CCCC2CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s2s4;s4;s5;s6s8;s4;s8;s9;s7;s11;s12s14;s3;s3;s3;s13s16;s17;s18;s7;s7;s10;s10;s10;s11;s12;s14;s15;s16;s16;s17;s17;s18;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.847996 0.000000 5.472842 6.062174 0.000000 2.496179 2.495480 5.484994 0.000000 1.258590 3.660782 5.091362 1.549904 0.000000 3.661343 1.258140 5.413722 1.549869 2.438102 0.000000 3.125347 3.129511 4.988999 1.566685 2.567708 2.568929 0.000000 2.460500 3.596940 4.821025 2.464321 1.492130 2.385233 3.582806 0.000000 3.596841 2.460856 5.019677 2.464271 2.384817 1.492475 3.582733 1.419702 0.000000 3.113882 3.108918 7.015671 1.550315 2.553910 2.552956 2.541659 3.561289 3.561497 0.000000 3.132389 4.874269 4.989218 3.846925 2.619950 3.725396 4.876354 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6.494515 6.715168 3.236002 7.086492 7.187688 1.123327 2.771114 2.773376 2.118362 4.267172 3.608643 4.946289 5.109825 7.254336 7.374397 7.915696 6.732162 7.100549 7.731525 7.892741 1.785989 0.000000 5.475253 7.531883 2.167053 6.283675 5.591925 6.684877 5.674373 5.666087 6.316596 7.673416 5.655332 6.912521 4.443875 6.298479 6.891494 2.868169 1.121175 2.704720 3.551873 2.192599 4.216839 5.740705 6.524573 7.679377 8.296583 8.288168 5.501406 7.619431 6.632428 7.594558 3.826741 2.715684 0.000000 3.780563 5.963680 2.100326 4.545262 3.807271 5.016955 4.118694 3.965385 4.682657 5.934772 4.153294 5.460975 3.044933 4.995387 5.583709 2.547929 1.104970 3.399010 2.471794 2.161801 4.627284 4.246787 5.069367 5.987362 6.610846 6.510220 4.093113 6.234516 5.525602 6.436246 3.590518 2.881680 1.787110 0.000000 7.452759 7.970490 2.164852 7.510880 7.189123 7.460029 6.780473 6.982736 7.144592 9.014679 7.065769 7.386972 5.319774 7.297580 7.453476 2.672671 2.876283 1.122390 4.101648 3.757909 2.191759 7.158640 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5.115220 1.104923 7.372129 6.934056 9.283150 8.950227 9.362447 7.711767 6.518341 7.601935 7.031349 2.128902 3.343021 4.661213 4.944847 2.554197 3.100406 5.183594 4.995115 6.164760 1.787919 0.000000 8.835174 8.272263 3.476021 8.497701 8.279050 7.978121 8.028326 7.670380 7.480674 10.036356 7.641971 7.251697 6.609395 7.404489 7.207733 4.100794 4.630025 2.184349 5.438953 4.995623 1.105789 8.677439 8.445388 10.521355 10.345499 10.540659 8.060474 7.395489 7.653840 7.316548 3.663390 4.441146 4.849419 5.523219 2.537954 2.459270 5.158410 4.498229 6.034223 1.795038 1.779897 0.000000 C18H21NO2 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 0 262.19809999999984 AuxInfo=1/0/N:20,21,10,17,18,14,15,13,19,11,12,7,16,8,9,5,6,4,3,1,2/E:(1,2)(4,5)(6,7)(10,11)(14,15)(16,17)(20,21)/CRV:6.3,7.3,8.2,9.2,10.3,11.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:42O1O1NCC3C3CC3C3CC3C3C2C3C3CCCC2CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s2s4;s4;s5;s6s8;s4;s8;s9;s7;s11;s12s14;s3;s3;s3;s13s16;s17;s18;s7;s7;s10;s10;s10;s11;s12;s14;s15;s16;s16;s17;s17;s18;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3965058 0.2209813 0.1945094 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= 14196 NPrTT= 72135 LenC2= 12759 LenP2D= 40338. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 4.22D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 242 242 243 244 244 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -902.042208733165 -902.168854710749 -0.126645977584 -902.251350988933 -0.082496278184 -901.638183631679 0.613167357254 -902.392804562912 -0.754620931232 -902.437357312419 -0.044552749508 -902.438559699917 -0.001202387497 -902.438668005069 -0.000108305152 -902.438685659319 -0.000017654250 -902.438841364664 -0.000155705345 -902.438841817226 -0.000000452563 -902.438840909915 0.000000907311 -902.438843182826 -0.000002272910 -902.438843362105 -0.000000179279 -902.438843363220 -0.000000001115 -902.438843363478 -0.000000000258 -902.438843363522 -0.000000000044 -902.438843363599 -0.000000000077 -902.438843364 18 8.977900742493e+02 -5.377182780559e+03 1.938455715993e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 212590 IEndB= 212590 NGot= 402653184 MDV= 402520991 LenX= 402520991 LenY= 402457046 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 402652508 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= 800000000 NMat= 129 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= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.34D-14 1.00D-09 XBig12= 4.12D+02 1.39D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 2.04D+02 3.74D+00. 126 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 5.10D-01 8.44D-02. 126 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 4.74D-04 2.11D-03. 72 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 4.13D-08 1.50D-05. 6 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 3.37D-12 1.32D-07. 3 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 2.18D-15 4.61D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 585 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 199.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 197.551 -32.012 209.188 0.601 -1.525 191.812 317.556 -82.363 383.650 -8.797 -3.945 421.185 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6117.100S 2017-11-20T09:20:13.000+01:00 -18.76907 -18.76852 -13.98691 -9.99837 -9.99789 -9.93893 -9.93855 -9.93826 -9.93764 -9.93743 -9.93734 -9.93590 -9.93557 -9.93099 -9.91686 -9.91063 -9.90302 -9.90141 -9.90105 -9.88241 -9.87854 -0.96428 -0.96001 -0.83532 -0.81788 -0.77131 -0.72326 -0.70739 -0.69838 -0.68272 -0.66930 -0.63461 -0.62410 -0.59909 -0.59856 -0.55651 -0.55306 -0.51878 -0.51241 -0.50712 -0.45603 -0.45506 -0.43823 -0.43329 -0.42245 -0.41957 -0.41620 -0.41045 -0.40805 -0.38603 -0.38342 -0.38265 -0.37774 -0.37304 -0.36850 -0.36195 -0.34800 -0.34426 -0.34142 -0.33709 -0.33676 -0.33215 -0.32513 -0.32375 -0.31462 -0.31100 -0.30773 -0.29817 -0.28401 -0.25532 -0.25443 -0.23105 -0.22205 -0.21920 -0.20366 -0.16126 -0.11963 -0.09965 -0.02201 -0.01992 0.00612 0.02524 0.07675 0.08282 0.08751 0.09181 0.09816 0.10057 0.10850 0.11332 0.12048 0.12369 0.12665 0.12792 0.13280 0.13506 0.13855 0.13995 0.14326 0.14931 0.15742 0.16091 0.16462 0.17116 0.17776 0.17954 0.18538 0.19000 0.19182 0.19293 0.20331 0.20483 0.20752 0.21078 0.21670 0.21977 0.22229 0.23037 0.23473 0.24292 0.25569 0.25776 0.26645 0.27132 0.27231 0.27693 0.28500 0.29205 0.29715 0.30523 0.31518 0.31861 0.32149 0.32722 0.32912 0.33577 0.34005 0.34221 0.34906 0.35096 0.35802 0.37233 0.37851 0.38581 0.38865 0.39656 0.40076 0.40626 0.41142 0.41521 0.41953 0.42981 0.43486 0.44608 0.45338 0.46047 0.46600 0.47240 0.47881 0.49837 0.50169 0.51548 0.52007 0.52664 0.54203 0.56703 0.57074 0.58568 0.59158 0.59996 0.60129 0.60816 0.61803 0.62460 0.65225 0.67772 0.70971 0.72833 0.74262 0.74923 0.78658 0.78853 0.80470 0.81799 0.82362 0.82813 0.84206 0.87683 0.88158 0.88921 0.89981 0.90906 0.91480 0.92913 0.95046 0.95489 0.97066 0.97776 0.98761 0.99118 1.01952 1.03275 1.04750 1.06126 1.06300 1.07307 1.08651 1.09978 1.10242 1.11091 1.12517 1.13501 1.13754 1.16206 1.17549 1.18630 1.21635 1.22740 1.23282 1.25493 1.26204 1.29845 1.30366 1.31263 1.35634 1.38567 1.40005 1.45904 1.53018 1.71978 1.74604 22.28449 22.40980 22.48494 22.52593 22.55504 22.55778 22.56517 22.57190 22.61654 22.63693 22.64366 22.65634 22.67004 22.68048 22.68113 22.70702 22.76851 22.87492 31.54165 41.54362 41.56512 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 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 -0.164425 -0.162685 -0.097997 0.032420 -0.033550 -0.027755 -0.496575 0.253498 0.255362 -0.733636 -0.374735 -0.374749 -0.007468 -0.211524 -0.208248 -0.402955 -0.310779 -0.303124 -0.050327 -0.693775 -0.691646 0.253640 0.254404 0.240857 0.240998 0.232068 0.277289 0.278001 0.240327 0.239277 0.234594 0.210537 0.176672 0.236520 0.174260 0.209512 0.236434 0.204227 0.210653 0.231615 0.211179 0.211609 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 -0.164425 -0.162685 -0.097997 0.032420 -0.033550 -0.027755 0.011469 0.253498 0.255362 -0.019713 -0.097445 -0.096748 -0.007468 0.028804 0.031029 0.042175 0.102413 0.080648 -0.050327 -0.042461 -0.037243 0.00000 -6.89752656e-01 9.88722587e-01 6.50706836e-03 1.97551484e+02 -3.20117783e+01 2.09187838e+02 6.01370386e-01 -1.52536642e+00 1.91811724e+02 -13.0064 -7.5435 -2.3534 -0.0009 -0.0006 -0.0004 10.9952 16.9432 26.9281 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -6.3141 16.3358 26.6846 35.2197 48.8474 57.5907 78.1337 110.2484 122.1712 158.5759 168.4373 185.3204 189.1848 212.3293 218.5462 221.9641 231.0373 249.0788 250.9371 269.5577 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