Gaussian 09 GINC-KIMIK2125 CBGUSER 000094689 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 294.1968999999998 0 1 AuxInfo=1/0/N:11,22,23,8,12,14,13,15,16,18,17,19,9,10,20,21,7,6,5,1,2,3,4/E:(2,3)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(20,21)(22,23)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:44O1O1OONCCCC3C3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;;s5s6;s7;s6;s6;s8;s9;s10;s9;s10;s12;s13;s14;s15;s3s16s18;s4s17s19;s3;s4;s6;s7;s8;s8;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3724.inp" -scrdir="/scratch/" chk=000094689.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000094689 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 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 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 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 3 3 4 4 5 6 6 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 22 22 22 23 23 23 5 5 20 22 21 23 7 7 9 10 24 8 25 11 26 27 12 14 13 15 28 29 30 16 31 17 32 18 33 19 34 20 35 21 36 20 37 21 38 39 40 41 42 43 44 1.2358 1.2359 1.3611 1.4268 1.361 1.4268 1.4894 1.5559 1.5273 1.5301 1.1021 1.5376 1.0955 1.5257 1.0974 1.096 1.377 1.3771 1.3757 1.376 1.0939 1.0952 1.0948 1.3949 1.0857 1.3949 1.0854 1.3949 1.083 1.3948 1.0845 1.3949 1.0865 1.3949 1.0866 1.3948 1.0848 1.3948 1.0847 1.0949 1.0952 1.0953 1.0953 1.0949 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 21 1 1 2 7 7 7 9 9 10 5 5 5 6 6 8 7 7 7 11 11 26 6 6 12 6 6 13 8 8 8 28 28 29 9 9 16 10 10 17 9 9 18 10 10 19 12 12 20 13 13 21 14 14 20 15 15 21 3 3 16 4 4 17 3 3 3 39 39 40 4 4 4 42 42 43 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 22 23 2 7 7 9 10 24 10 24 24 6 8 25 8 25 25 11 26 27 26 27 27 12 14 14 13 15 15 28 29 30 29 30 30 16 31 31 17 32 32 18 33 33 19 34 34 20 35 35 21 36 36 20 37 37 21 38 38 16 18 18 17 19 19 39 40 41 40 41 41 42 43 44 43 44 44 117.071 117.0745 126.1071 117.0549 116.8303 113.5216 114.2291 105.7717 109.978 105.4413 107.2228 107.2695 106.5902 105.2808 113.6038 113.0512 110.4301 113.0706 111.1146 109.3671 108.5784 108.1576 106.2878 118.7033 118.6801 122.6165 118.6093 118.5759 122.8149 112.3578 109.675 111.052 107.108 108.6988 107.769 118.693 121.8348 119.4722 118.5865 122.0591 119.3544 118.6917 123.7444 117.5545 118.5912 122.6052 118.7966 119.9995 119.6645 120.336 120.0065 119.6648 120.3287 119.9987 116.2029 123.7979 120.0037 116.1816 123.8144 119.962 120.0373 120.0007 119.9599 120.0428 119.9972 107.1707 111.5475 111.5541 106.9716 106.9716 112.2716 111.5486 107.1752 111.5536 106.9743 112.2645 106.9715 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 20 20 20 23 23 21 21 21 1 1 1 2 2 2 9 9 9 10 10 10 24 24 24 7 7 10 10 24 24 7 7 9 9 24 24 5 5 5 6 6 6 25 25 25 7 7 7 26 26 26 27 27 27 6 6 14 14 6 6 12 12 6 6 15 15 6 6 13 13 9 9 31 31 10 10 32 32 9 9 33 33 10 10 34 34 12 12 35 35 13 13 36 36 14 14 37 37 15 15 38 38 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 22 22 22 21 21 23 23 23 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 16 18 39 40 41 17 19 42 43 44 6 8 25 6 8 25 5 8 25 5 8 25 5 8 25 12 14 12 14 12 14 13 15 13 15 13 15 11 26 27 11 26 27 11 26 27 28 29 30 28 29 30 28 29 30 16 31 16 31 18 33 18 33 17 32 17 32 19 34 19 34 20 35 20 35 21 36 21 36 20 37 20 37 21 38 21 38 3 18 3 18 4 19 4 19 3 16 3 16 4 17 4 17 179.9981 0.0522 -179.9734 63.2521 -63.1953 179.9932 0.0592 -63.2027 -179.9838 63.2357 120.3024 -117.6823 -0.3615 -60.6462 61.3691 178.6899 -175.5527 66.9215 -59.9436 -48.3603 -165.8861 67.2489 69.3174 -48.2084 -175.0735 -145.3925 34.65 85.2271 -94.7304 -30.0667 149.9758 115.666 -64.2941 -115.3378 64.7021 -1.1776 178.8623 54.1288 -68.2624 174.7099 172.0481 49.6569 -67.3708 -59.7268 177.882 60.8543 -68.9601 172.0356 53.0291 54.8359 -64.1684 176.8251 169.7729 50.7686 -68.2379 -179.9585 -0.0546 -0.0028 179.9011 179.9648 1.1105 0.0091 -178.8452 -179.9673 0.0606 -0.009 -179.9811 179.9692 0.9419 0.0109 -179.0164 -0.0001 179.9866 -179.9063 0.0804 0.0115 -179.9906 179.9844 -0.0177 -0.0125 -179.7746 178.913 -0.8492 -0.0153 -179.8072 179.0497 -0.7422 -179.9495 -0.0035 0.0639 -179.9901 -179.9503 -0.0163 0.0517 179.9858 179.9558 0.0099 -0.301 179.753 179.9522 0.0182 -0.2725 179.7935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 235 264 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= 16290 NPrTT= 83167 LenC2= 14032 LenP2D= 44000. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 4.86D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00222 0.00287 0.00352 0.00427 0.00531 0.00684 0.01318 0.01337 0.01570 0.01695 0.02024 0.02153 0.02157 0.02157 0.02157 0.02158 0.02166 0.02167 0.02182 0.02204 0.02207 0.02211 0.02215 0.02264 0.02289 0.02299 0.02314 0.02372 0.03494 0.04052 0.04153 0.04523 0.04797 0.05431 0.05566 0.05613 0.06038 0.06291 0.06518 0.08477 0.09916 0.10028 0.10700 0.10702 0.12290 0.14707 0.15582 0.15903 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16006 0.16023 0.16031 0.16086 0.17070 0.17720 0.19927 0.21862 0.21943 0.22018 0.22189 0.22727 0.23202 0.23739 0.24149 0.24340 0.24529 0.24994 0.25000 0.25008 0.25504 0.26789 0.28587 0.29014 0.29589 0.30120 0.30995 0.31490 0.33469 0.33977 0.34036 0.34093 0.34205 0.34207 0.34210 0.34216 0.34230 0.34248 0.34259 0.34341 0.34402 0.34492 0.35215 0.35231 0.35284 0.35375 0.35427 0.35517 0.35613 0.35741 0.39815 0.41449 0.42459 0.42667 0.43563 0.44269 0.46031 0.46442 0.46481 0.46829 0.48616 0.49079 0.49274 0.49551 0.52730 0.55733 0.82854 0.88298 RFO step: Lambda=-1.61674438D-07. 1 2 0.00138542 0.00000090 0.00000038 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 2.42708 2.43414 2.65118 2.76796 2.65251 2.76756 2.90853 2.95587 2.89713 2.90946 2.09281 2.92280 2.08521 2.91564 2.09141 2.08728 2.68573 2.67546 2.68505 2.67340 2.08773 2.08711 2.08987 2.65492 2.07234 2.65721 2.07140 2.67272 2.07256 2.66881 2.07059 2.67918 2.06771 2.67688 2.06755 2.67596 2.06767 2.67794 2.06747 2.07827 2.09300 2.09314 2.09329 2.07851 2.09301 2.05179 2.05084 2.17624 2.05865 2.04809 1.94841 1.94929 1.84233 1.96128 1.88200 1.87360 1.89498 1.87870 1.80289 1.98788 1.94403 1.94408 1.98486 1.88933 1.86985 1.92728 1.91903 1.86909 2.07418 2.15444 2.05347 2.09311 2.12928 2.06071 1.95392 1.92414 1.94301 1.87747 1.88020 1.88223 2.12219 2.08181 2.07916 2.11630 2.08620 2.08063 2.12416 2.09956 2.05942 2.12094 2.09350 2.06854 2.09170 2.12056 2.07092 2.09182 2.11947 2.07187 2.08506 2.08359 2.11454 2.08456 2.08507 2.11352 2.01354 2.17986 2.08977 2.01460 2.17659 2.09200 1.83472 1.94310 1.94376 1.91415 1.91374 1.91289 1.94405 1.83474 1.94303 1.91391 1.91235 1.91431 -3.13439 0.01123 3.13749 1.06615 -1.07451 -3.12755 0.01845 -1.08010 3.13153 1.06002 2.14521 -1.97844 0.07981 -1.01718 1.14235 -3.08258 -3.13736 1.05307 -1.16356 -0.92505 -3.01782 1.04874 1.10560 -0.98716 3.07940 -2.51015 0.68288 1.56727 -1.52289 -0.49411 2.69892 1.75736 -1.36964 -2.32053 0.83566 -0.25420 2.90199 1.07362 -1.07512 -3.08542 -3.10765 1.02680 -0.98351 -0.89105 -3.03979 1.23309 -1.11233 3.08158 0.99340 1.01552 -1.07376 3.12124 3.07427 0.98499 -1.10320 -3.09269 0.04170 0.00045 3.13484 3.09295 -0.05905 0.00222 3.13341 -3.12385 0.00595 0.00372 3.13352 3.11819 -0.04548 -0.00907 3.11044 -0.00067 -3.14143 -3.13508 0.00735 0.00352 3.13788 -3.12631 0.00804 -0.00461 3.13664 -3.13603 0.00522 0.00708 3.14108 -3.11274 0.02127 -3.13953 -0.00173 0.00126 3.13905 3.14015 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-0.00003 -0.00001 -0.00004 -0.00002 -0.00008 0.00002 -0.00008 -0.00005 0.00001 -0.00003 -0.00002 -0.00003 0.00000 -0.00003 -0.00003 -0.00002 -0.00005 0.00001 0.00001 0.00001 -0.00005 0.00000 0.00011 0.00007 -0.00004 0.00006 -0.00002 -0.00011 0.00027 -0.00013 0.00011 -0.00019 0.00001 -0.00009 -0.00005 -0.00013 0.00005 0.00001 0.00018 -0.00017 -0.00011 0.00012 -0.00023 0.00026 0.00016 -0.00004 0.00007 -0.00001 -0.00012 0.00022 -0.00010 -0.00010 0.00002 0.00003 0.00002 0.00004 0.00001 0.00003 -0.00003 0.00000 0.00006 -0.00005 0.00000 -0.00001 -0.00002 0.00003 0.00005 -0.00010 0.00004 -0.00002 -0.00002 0.00004 0.00000 0.00001 -0.00002 0.00008 -0.00002 -0.00006 0.00002 0.00003 -0.00006 0.00008 -0.00002 -0.00006 0.00004 0.00001 -0.00004 0.00004 0.00006 0.00003 -0.00002 0.00000 -0.00011 0.00001 0.00004 0.00007 0.00000 -0.00010 -0.00002 0.00011 0.00022 0.00005 0.00002 0.00009 -0.00011 -0.00003 -0.00033 -0.00036 -0.00040 -0.00118 -0.00120 -0.00108 -0.00148 -0.00150 -0.00138 0.00114 0.00123 0.00093 0.00141 0.00150 0.00120 0.00149 0.00158 0.00128 -0.00049 -0.00093 -0.00085 -0.00129 -0.00081 -0.00125 0.00041 0.00041 0.00057 0.00057 0.00041 0.00041 -0.00087 -0.00038 -0.00057 -0.00099 -0.00049 -0.00069 -0.00078 -0.00028 -0.00048 -0.00052 -0.00049 -0.00053 -0.00096 -0.00092 -0.00096 -0.00074 -0.00071 -0.00075 -0.00013 -0.00025 0.00029 0.00017 0.00026 0.00005 -0.00017 -0.00038 0.00010 0.00019 0.00009 0.00019 -0.00007 -0.00007 -0.00006 -0.00007 -0.00024 -0.00020 -0.00012 -0.00008 -0.00001 0.00005 -0.00011 -0.00005 0.00002 0.00003 0.00022 0.00023 -0.00004 -0.00015 -0.00004 -0.00015 0.00018 0.00008 0.00014 0.00004 -0.00003 -0.00010 -0.00008 -0.00015 -0.00008 0.00003 -0.00009 0.00002 0.00005 0.00013 0.00015 0.00023 2.42707 2.43427 2.65112 2.76779 2.65246 2.76740 2.90825 2.95625 2.89706 2.90947 2.09277 2.92257 2.08520 2.91560 2.09134 2.08725 2.68576 2.67535 2.68504 2.67341 2.08772 2.08709 2.08981 2.65489 2.07233 2.65717 2.07138 2.67264 2.07259 2.66873 2.07054 2.67919 2.06767 2.67687 2.06752 2.67596 2.06764 2.67791 2.06745 2.07822 2.09301 2.09315 2.09330 2.07846 2.09301 2.05190 2.05091 2.17621 2.05870 2.04806 1.94830 1.94956 1.84220 1.96138 1.88182 1.87361 1.89488 1.87866 1.80276 1.98793 1.94404 1.94426 1.98468 1.88922 1.86997 1.92705 1.91928 1.86925 2.07414 2.15452 2.05346 2.09299 2.12949 2.06062 1.95381 1.92416 1.94304 1.87748 1.88024 1.88224 2.12222 2.08178 2.07916 2.11635 2.08615 2.08063 2.12415 2.09954 2.05945 2.12099 2.09341 2.06858 2.09168 2.12055 2.07096 2.09183 2.11948 2.07185 2.08513 2.08357 2.11448 2.08459 2.08510 2.11347 2.01362 2.17984 2.08971 2.01463 2.17659 2.09195 1.83477 1.94316 1.94379 1.91413 1.91374 1.91278 1.94407 1.83479 1.94310 1.91391 1.91225 1.91429 -3.13427 0.01145 3.13754 1.06617 -1.07442 -3.12766 0.01841 -1.08043 3.13116 1.05962 2.14403 -1.97964 0.07873 -1.01866 1.14085 -3.08396 -3.13622 1.05429 -1.16263 -0.92364 -3.01632 1.04995 1.10709 -0.98558 3.08068 -2.51064 0.68195 1.56642 -1.52418 -0.49492 2.69767 1.75777 -1.36922 -2.31997 0.83623 -0.25379 2.90241 1.07275 -1.07550 -3.08600 -3.10864 1.02631 -0.98420 -0.89183 -3.04007 1.23261 -1.11285 3.08109 0.99287 1.01456 -1.07468 3.12028 3.07352 0.98428 -1.10394 -3.09282 0.04145 0.00073 3.13501 3.09321 -0.05899 0.00204 3.13303 -3.12375 0.00615 0.00381 3.13371 3.11812 -0.04556 -0.00913 3.11038 -0.00092 3.14155 -3.13520 0.00727 0.00351 3.13793 -3.12642 0.00799 -0.00459 3.13667 -3.13581 0.00545 0.00703 3.14093 -3.11278 0.02112 -3.13934 -0.00165 0.00140 3.13909 3.14013 -0.00571 0.00552 -3.14032 -3.14155 0.00433 0.00037 -3.13693 3.13746 0.00054 0.00369 -3.13323 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000119 0.000019 0.005856 0.001386 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.509535e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 3 3 4 4 5 6 6 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 22 22 22 23 23 23 5 5 20 22 21 23 7 7 9 10 24 8 25 11 26 27 12 14 13 15 28 29 30 16 31 17 32 18 33 19 34 20 35 21 36 20 37 21 38 39 40 41 42 43 44 1.2844 1.2881 1.4029 1.4647 1.4036 1.4645 1.5391 1.5642 1.5331 1.5396 1.1075 1.5467 1.1034 1.5429 1.1067 1.1045 1.4212 1.4158 1.4209 1.4147 1.1048 1.1044 1.1059 1.4049 1.0966 1.4061 1.0961 1.4143 1.0968 1.4123 1.0957 1.4178 1.0942 1.4165 1.0941 1.4161 1.0942 1.4171 1.0941 1.0998 1.1076 1.1076 1.1077 1.0999 1.1076 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 21 1 1 2 7 7 7 9 9 10 5 5 5 6 6 8 7 7 7 11 11 26 6 6 12 6 6 13 8 8 8 28 28 29 9 9 16 10 10 17 9 9 18 10 10 19 12 12 20 13 13 21 14 14 20 15 15 21 3 3 16 4 4 17 3 3 3 39 39 40 4 4 4 42 42 43 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 22 23 2 7 7 9 10 24 10 24 24 6 8 25 8 25 25 11 26 27 26 27 27 12 14 14 13 15 15 28 29 30 29 30 30 16 31 31 17 32 32 18 33 33 19 34 34 20 35 35 21 36 36 20 37 37 21 38 38 16 18 18 17 19 19 39 40 41 40 41 41 42 43 44 43 44 44 117.5587 117.5043 124.6896 117.9518 117.3467 111.6356 111.6861 105.5577 112.3728 107.8309 107.3491 108.5742 107.6418 103.2979 113.8969 111.3848 111.3875 113.7239 108.2506 107.1348 110.4249 109.9521 107.0909 118.8416 123.4405 117.6553 119.9261 121.9987 118.0701 111.9512 110.2453 111.3265 107.5708 107.7277 107.844 121.5928 119.2788 119.1272 121.2549 119.5303 119.2114 121.7056 120.296 117.9959 121.5208 119.949 118.5185 119.8456 121.4992 118.6551 119.8526 121.4367 118.7094 119.4649 119.381 121.1541 119.4368 119.4658 121.096 115.3676 124.8968 119.7353 115.4278 124.7092 119.8625 105.1219 111.3314 111.3691 109.6729 109.6491 109.6005 111.386 105.1231 111.3273 109.6589 109.5697 109.682 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 22 22 20 20 20 23 23 21 21 21 1 1 1 2 2 2 9 9 9 10 10 10 24 24 24 7 7 10 10 24 24 7 7 9 9 24 24 5 5 5 6 6 6 25 25 25 7 7 7 26 26 26 27 27 27 6 6 14 14 6 6 12 12 6 6 15 15 6 6 13 13 9 9 31 31 10 10 32 32 9 9 33 33 10 10 34 34 12 12 35 35 13 13 36 36 14 14 37 37 15 15 38 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 20 20 22 22 22 21 21 23 23 23 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 16 18 39 40 41 17 19 42 43 44 6 8 25 6 8 25 5 8 25 5 8 25 5 8 25 12 14 12 14 12 14 13 15 13 15 13 15 11 26 27 11 26 27 11 26 27 28 29 30 28 29 30 28 29 30 16 31 16 31 18 33 18 33 17 32 17 32 19 34 19 34 20 35 20 35 21 36 21 36 20 37 20 37 21 38 21 38 3 18 3 18 4 19 4 19 3 16 3 16 4 17 4 -179.5871 0.6433 179.7648 61.0858 -61.5649 -179.1955 1.0569 -61.8852 179.4233 60.7348 122.9117 -113.3563 4.5728 -58.2801 65.4518 -176.619 -179.7574 60.3362 -66.6671 -53.0017 -172.9081 60.0886 63.3465 -56.5599 176.4368 -143.8209 39.1259 89.798 -87.2552 -28.3102 154.6367 100.6895 -78.4743 -132.9567 47.8795 -14.5643 166.2719 61.514 -61.5998 -176.7818 -178.0551 58.8311 -56.3509 -51.0533 -174.167 70.651 -63.7316 176.5614 56.9174 58.185 -61.522 178.8341 176.1425 56.4355 -63.2084 -177.1984 2.3892 0.0256 179.6131 177.2129 -3.3832 0.1271 179.531 -178.9833 0.3411 0.213 179.5374 178.6592 -2.6061 -0.5194 178.2153 -0.0385 180.0094 -179.6266 0.4213 0.2019 179.7874 -179.1246 0.4609 -0.2643 179.7163 -179.6814 0.2992 0.4055 179.9708 -178.3467 1.2185 -179.8816 -0.0992 0.0719 179.8543 179.9176 -0.3216 0.3209 -179.9183 -179.9931 0.2466 0.0267 -179.7336 179.7607 0.0235 0.2028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 294.1968999999998 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7.311796 4.099345 9.744756 2.881189 8.417823 2.779669 9.577074 1.107645 10.951382 7.248359 6.850719 7.422603 5.804015 8.693136 7.691075 7.362727 6.129365 9.195969 4.737044 6.445305 4.525919 10.746597 2.384609 8.498944 1.804332 1.810154 0.000000 7.364951 8.030111 9.282489 2.134251 7.507520 6.674369 7.466725 8.971660 7.039922 5.211172 9.904473 7.517369 5.132654 7.277404 4.229966 8.162736 4.101654 7.947849 2.878367 8.366464 2.781608 9.806383 1.107720 7.279433 7.168240 9.379023 9.151069 9.998300 10.930031 9.710824 7.629484 6.134956 7.223634 4.733615 8.737089 4.530518 8.361946 2.375512 10.592669 9.101543 10.345148 0.000000 7.743539 8.431498 10.938519 2.048207 8.035044 7.663409 8.320836 9.859908 8.302819 6.131875 10.688864 8.831486 5.716477 8.666635 5.367662 9.632363 4.432064 9.488324 3.962614 9.943181 3.328647 11.515073 1.099903 8.153250 8.078428 10.191911 10.209863 10.604002 11.754888 10.544484 8.810272 6.595654 8.536253 6.041886 10.203268 4.491148 9.940340 3.681172 12.330237 10.840187 12.008525 1.804607 0.000000 6.449209 7.496188 10.048034 2.133412 6.876853 6.651764 7.088556 8.630269 7.282031 5.196626 9.327240 8.041752 5.115668 7.454150 4.223758 8.858053 4.087381 8.331586 2.875370 8.993945 2.772499 10.497224 1.107573 7.317258 6.676797 9.107412 8.969453 9.277960 10.406590 9.062316 8.194476 6.112255 7.156297 4.741484 9.580263 4.514300 8.680212 2.388422 11.389033 9.794062 10.871058 1.809877 1.804743 0.000000 0.2824723 0.1643366 0.1171922 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= 262 263 263 264 264 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 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= 16290 NPrTT= 83167 LenC2= 13857 LenP2D= 43303. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 5.51D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 262 263 263 263 263 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1052.18284465346 -1052.21191131927 -0.029066665815 -1052.61479615564 -0.402884836370 -1052.65271811468 -0.037921959036 -1052.62610490986 0.026613204820 -1052.66044826205 -0.034343352196 -1052.67198250668 -0.011534244631 -1052.67203404665 -0.000051539964 -1052.67207469451 -0.000040647864 -1052.67207636951 -0.000001674997 -1052.67215909119 -0.000082721682 -1052.67215995962 -0.000000868432 -1052.67215978884 0.000000170780 -1052.67216005545 -0.000000266606 -1052.67216006526 -0.000000009806 -1052.67216007194 -0.000000006683 -1052.67216007242 -0.000000000479 -1052.67216007254 -0.000000000119 -1052.67216007254 -0.000000000007 -1052.67216007 19 1.049407113688e+03 -6.315872004432e+03 2.284117429532e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699680226. IVT= 244398 IEndB= 244398 NGot= 4160749568 MDV= 3471242415 LenX= 3471242415 LenY= 3471167990 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.57672035e+00 8.43207652e-01 1.20545876e+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 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 0.041231941 -0.007019660 0.053641860 0.021914198 -0.020958019 -0.061006172 -0.020610304 0.018748691 -0.022774059 0.026223588 0.011038607 -0.021461365 -0.034151024 0.017383227 0.007936164 -0.003959195 0.001574715 -0.011381340 -0.017935006 0.008683723 -0.009163201 -0.006834474 -0.000992492 0.000099051 0.043094700 -0.036667677 0.006859029 -0.041910744 -0.037521935 0.000196954 -0.002262060 -0.003637933 0.002053722 -0.015796478 0.012590049 -0.011895538 0.019094419 0.010251494 -0.012387802 -0.017568759 0.010421835 0.011590246 0.012064525 0.012264174 0.013273158 -0.002399658 0.007403292 -0.018528001 0.009493899 0.001066073 -0.017911835 0.007953293 -0.008907275 0.017762205 -0.015255081 -0.004032765 0.018316541 0.005105609 -0.006381030 0.012153759 -0.008673918 -0.002176967 0.009663500 -0.016656546 0.008536171 0.006956989 0.013348952 0.012669246 0.007479751 0.003388257 -0.004053300 -0.002275092 0.000992935 0.001841691 0.003469923 0.003382839 0.003215389 -0.005825816 -0.004060818 0.006434116 0.001081745 0.006425693 -0.002599823 -0.000616964 -0.004356586 -0.004504161 -0.000645224 0.000791059 -0.000557517 0.007371015 0.003940941 -0.001401400 -0.004650731 -0.001843971 -0.004448334 -0.004012571 0.004685529 -0.005344875 0.003578401 -0.005766174 -0.001569214 0.003338044 -0.004867894 0.003718198 -0.002579198 0.005483746 0.002942068 -0.002201797 -0.006265414 0.003126159 0.002627625 0.005036094 0.004675089 0.002867132 -0.003322009 0.003272446 -0.004504735 0.005551823 -0.000588043 0.007517801 0.001411028 -0.007303482 0.005754840 -0.007636811 0.001598873 0.005096998 0.004617194 0.001679247 -0.004344587 -0.003099337 -0.004468673 0.007479574 0.061006172 0.014259986 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1052.70721036844 -1052.70732971196 -0.000119343517 -1052.70732542312 0.000004288832 -1052.70717851149 0.000146911634 -1052.70717401343 0.000004498057 -1052.70717936298 -0.000005349551 -1052.70717946290 -0.000000099918 -1052.70717964924 -0.000000186333 -1052.70717966208 -0.000000012843 -1052.70717966285 -0.000000000773 -1052.70717966306 -0.000000000211 -1052.70717966306 -0.000000000001 -1052.70717966 12 1.047619182807e+03 -6.228778421269e+03 2.241771654619e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699680226. IVT= 244398 IEndB= 244398 NGot= 4160749568 MDV= 3471242415 LenX= 3471242415 LenY= 3471167990 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.799130 -18.798643 -18.797614 -18.790676 -14.198170 -9.971677 -9.964001 -9.962553 -9.957561 -9.949976 -9.930987 -9.921350 -9.917428 -9.915980 -9.913085 -9.912187 -9.911668 -9.910130 -9.906655 -9.906064 -9.903961 -9.900131 -9.892911 -1.104731 -0.974744 -0.966152 -0.951258 -0.799459 -0.777365 -0.765760 -0.715001 -0.691580 -0.685429 -0.679145 -0.671958 -0.652922 -0.632287 -0.604960 -0.578941 -0.562781 -0.553202 -0.536068 -0.525208 -0.511265 -0.488510 -0.478887 -0.474736 -0.466157 -0.442179 -0.439617 -0.428791 -0.427765 -0.419314 -0.415337 -0.411326 -0.407517 -0.397635 -0.392890 -0.387388 -0.386251 -0.377253 -0.374915 -0.368313 -0.356421 -0.344964 -0.340179 -0.336627 -0.325009 -0.322955 -0.317544 -0.311184 -0.306760 -0.305011 -0.286030 -0.278684 -0.277062 -0.270523 -0.265561 -0.244584 -0.236121 -0.233917 -0.225837 -0.200327 -0.188066 -0.120330 -0.049511 -0.038763 -0.036573 -0.022127 0.036644 0.044734 0.052576 0.069843 0.081518 0.084125 0.086696 0.089535 0.092551 0.096101 0.102153 0.111011 0.120657 0.129427 0.138354 0.142182 0.146792 0.150199 0.151855 0.157248 0.158288 0.161267 0.164146 0.169073 0.170121 0.172056 0.178886 0.184007 0.184577 0.193203 0.195522 0.195884 0.207115 0.211758 0.214738 0.223649 0.225051 0.232330 0.240760 0.250401 0.255207 0.260959 0.268543 0.272419 0.286365 0.288716 0.289537 0.292248 0.297117 0.298344 0.301117 0.309259 0.318640 0.321467 0.330173 0.332397 0.343339 0.347064 0.351105 0.356177 0.357100 0.371313 0.378992 0.381523 0.382227 0.392165 0.401539 0.402775 0.408742 0.411789 0.420716 0.422742 0.430741 0.433883 0.443009 0.450910 0.462584 0.463988 0.474419 0.482328 0.489118 0.499457 0.502793 0.516467 0.521190 0.529675 0.547289 0.565958 0.572352 0.579943 0.596685 0.604455 0.614603 0.615548 0.622040 0.633785 0.636847 0.649648 0.658664 0.677582 0.706398 0.718221 0.725351 0.727568 0.733063 0.748658 0.762034 0.774574 0.782239 0.791538 0.793180 0.799714 0.830819 0.847637 0.857414 0.864457 0.885669 0.906138 0.911931 0.917326 0.932645 0.955825 0.980177 0.982744 0.991514 1.011737 1.015801 1.028452 1.038872 1.046464 1.051859 1.058272 1.062961 1.073400 1.076931 1.089598 1.091183 1.097896 1.102570 1.135979 1.140348 1.183249 1.187235 1.199365 1.204447 1.230322 1.244262 1.274780 1.300283 1.315085 1.378442 1.392913 1.448701 1.460116 1.500791 1.519289 1.656840 1.741711 1.788506 1.793353 22.283669 22.370077 22.503577 22.506943 22.513049 22.544161 22.566542 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0.00275 0.00183 -0.00496 -0.00240 0.04783 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 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|43 H 1S|2S|44 H 1S|2S 1.13277 0.85881 0.99256 0.93258 1.14818 1.07305 1.06226 0.33774 0.36931 0.28895 1.13275 0.85882 0.98902 0.93922 1.29698 1.07046 0.92141 0.43686 0.36879 0.20995 1.13233 0.85936 0.94555 0.90175 1.07951 1.24295 1.10642 0.27804 0.42743 0.29053 1.13233 0.85936 0.94554 0.90159 1.13902 1.15333 1.13645 0.34893 0.33089 0.31649 1.15975 0.83046 0.90338 0.62953 0.99748 0.95465 0.93242 0.17366 0.28087 0.01734 1.17427 0.81388 0.71286 0.74588 0.87467 0.85007 0.91893 0.05777 0.08198 0.21024 1.17448 0.81386 0.74341 0.60513 0.74591 0.86667 0.94430 0.00662 0.04060 0.15496 1.17426 0.81423 0.72320 0.63861 0.88860 0.86325 0.91759 0.15272 0.05543 0.14605 1.17436 0.81394 0.74692 0.43607 0.86003 0.82199 0.90843 -0.06407 0.09671 -0.30468 1.17436 0.81390 0.74684 0.41873 0.86465 0.84192 0.88525 -0.06782 0.02994 -0.21304 1.17423 0.81436 0.72280 0.69709 0.92935 0.88075 0.90010 0.23416 0.15835 0.18970 1.17439 0.81402 0.75231 0.55782 0.87975 0.80453 0.92733 0.13123 0.18840 0.18246 1.17440 0.81401 0.75270 0.56052 0.87832 0.83762 0.89481 0.10467 0.19915 0.20773 1.17436 0.81395 0.74637 0.57216 0.88017 0.81900 0.92004 0.11593 0.21495 0.14198 1.17437 0.81393 0.74910 0.57280 0.89734 0.82906 0.88907 0.14124 0.14288 0.16509 1.17435 0.81408 0.74890 0.55494 0.88723 0.82895 0.91089 0.11757 0.20883 0.11087 1.17434 0.81408 0.74875 0.55283 0.90803 0.83682 0.88350 0.16121 0.14794 0.12929 1.17431 0.81408 0.74342 0.54786 0.88904 0.83216 0.91747 0.12477 0.21277 0.13796 1.17431 0.81409 0.74475 0.53739 0.88114 0.86239 0.89507 0.07505 0.21583 0.16731 1.17448 0.81402 0.77582 0.32857 0.77192 0.80065 0.95463 0.02295 0.13853 -0.09619 1.17448 0.81402 0.77643 0.32750 0.79353 0.80795 0.92446 0.03490 0.06890 -0.04300 1.17435 0.81432 0.74835 0.68743 0.90755 0.96625 0.76138 0.18485 0.19970 0.09283 1.17435 0.81432 0.74826 0.68694 0.97082 0.87297 0.79132 0.22151 0.15118 0.10635 0.51139 0.24320 0.51442 0.23654 0.50974 0.25969 0.51064 0.25364 0.50982 0.25463 0.51007 0.26641 0.51005 0.27602 0.51574 0.24584 0.51495 0.23592 0.51822 0.25085 0.51785 0.24305 0.51130 0.23709 0.51150 0.23782 0.51573 0.24329 0.51596 0.24731 0.51283 0.23953 0.51169 0.26695 0.51177 0.26781 0.51189 0.26878 0.51303 0.24143 0.51164 0.26635 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 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 -0.196222 -0.224265 -0.263859 -0.263930 0.120474 -0.440552 -0.095941 -0.373949 0.510291 0.505266 -0.700892 -0.412239 -0.423916 -0.398904 -0.374866 -0.356610 -0.356792 -0.393833 -0.367323 0.314635 0.320826 -0.536997 -0.538023 0.245411 0.249040 0.230571 0.235713 0.235544 0.223521 0.213936 0.238423 0.249136 0.230932 0.239099 0.251604 0.250679 0.240976 0.236734 0.247646 0.221356 0.220420 0.219335 0.245533 0.222013 0.00000 -1.71063425e+00 1.05075134e+00 1.33610090e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.3480 2.6707 3.3960 6.1295 -132.1046 -136.5455 -125.7322 14.6356 -4.9308 8.5692 -0.6438 -5.0847 5.7285 14.6356 -4.9308 8.5692 -68.9640 51.2135 -14.1821 -11.9627 89.0867 79.4531 -8.1869 30.9399 33.0883 12.3649 -6725.6162 -3897.7719 -869.7870 -50.2955 -159.9304 196.9562 -33.3899 53.5463 -108.1440 -1748.4738 -1204.7197 -817.9131 203.4333 88.1299 -1.4237 0 -1052.7071797 6.837E-9 3.448E-5 -0.4786757,-3.7803397,4.2590154,10.8812209,-3.6659629,6.3709912 C01 [X(C18H21N1O4)] -1.7106342 1.0507513 1.3361009 @ -0.000003087 -0.000013521 -0.000000876 0.000011429 -0.000053215 -0.000112888 -0.000005777 -0.000020938 0.000059823 -0.000017648 0.000028985 0.000043832 -0.000084872 0.000125088 0.000128579 0.000045012 0.000109864 -0.000063031 -0.000030939 -0.000197283 0.000026905 -0.000011201 0.000050307 0.000001731 0.000014147 -0.000001247 0.000058598 -0.000034208 -0.000001626 0.000004108 0.000022971 0.000000791 -0.000002521 -0.000034428 0.000003444 -0.000015811 0.000010225 0.000019816 0.000010630 -0.000012240 0.000018042 -0.000041787 0.000062792 0.000045798 0.000006902 0.000017236 -0.000002560 -0.000011707 -0.000013026 -0.000010769 -0.000006323 0.000025736 -0.000023625 -0.000019888 -0.000025207 -0.000026764 -0.000007298 -0.000025482 0.000014899 0.000002542 0.000011129 0.000001389 0.000007234 0.000006963 0.000007443 -0.000055279 0.000013338 -0.000027560 -0.000044143 -0.000017691 -0.000000316 0.000015721 0.000017765 -0.000003565 -0.000001634 0.000023551 -0.000007484 0.000015202 0.000016018 -0.000003910 -0.000015349 0.000001885 0.000008724 -0.000012943 0.000004335 0.000003997 -0.000000056 0.000008087 -0.000006379 -0.000024666 0.000000765 -0.000004559 0.000006237 -0.000007227 0.000008762 0.000010885 0.000000774 -0.000024248 -0.000001932 0.000015260 -0.000007663 -0.000014336 0.000007287 0.000000253 0.000011441 -0.000005877 0.000010736 0.000010887 0.000001845 0.000002098 -0.000007110 0.000004858 0.000005048 -0.000005788 0.000012660 -0.000013602 0.000008529 -0.000004648 -0.000010372 0.000006220 0.000004843 -0.000001580 0.000005999 -0.000003057 -0.000002139 0.000008416 -0.000016649 -0.000007993 0.000010527 -0.000007645 0.000007435 0.000004418 294.1968999999998 AuxInfo=1/0/N:11,22,23,8,12,14,13,15,16,18,17,19,9,10,20,21,7,6,5,1,2,3,4/E:(2,3)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(20,21)(22,23)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:44O1O1OONCCCC3C3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;;s5s6;s7;s6;s6;s8;s9;s10;s9;s10;s12;s13;s14;s15;s3s16s18;s4s17s19;s3;s4;s6;s7;s8;s8;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000094689 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C18H21NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 294.1968999999998 0 1 AuxInfo=1/0/N:11,22,23,8,12,14,13,15,16,18,17,19,9,10,20,21,7,6,5,1,2,3,4/E:(2,3)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(20,21)(22,23)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:44O1O1OONCCCC3C3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;;s5s6;s7;s6;s6;s8;s9;s10;s9;s10;s12;s13;s14;s15;s3s16s18;s4s17s19;s3;s4;s6;s7;s8;s8;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3965.inp" -scrdir="/scratch/" chk=000094689-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000094689 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 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 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 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 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| 0.000324 0.000074 0.082397 0.025899 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.237889e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1886.6804730189 272 636 272 84 84 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 0 294.1968999999998 AuxInfo=1/0/N:11,22,23,8,12,14,13,15,16,18,17,19,9,10,20,21,7,6,5,1,2,3,4/E:(2,3)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(20,21)(22,23)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:44O1O1OONCCCC3C3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;;s5s6;s7;s6;s6;s8;s9;s10;s9;s10;s12;s13;s14;s15;s3s16s18;s4s17s19;s3;s4;s6;s7;s8;s8;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.278563 0.000000 8.878375 8.569017 0.000000 6.104199 6.500846 9.614664 0.000000 1.284354 1.288093 8.071418 6.210439 0.000000 3.504266 2.938657 5.784104 5.787282 2.519777 0.000000 2.423146 2.418585 6.599429 6.521598 1.539128 1.564176 0.000000 3.405444 2.972905 6.598658 8.035540 2.490793 2.607475 1.546680 0.000000 4.800392 4.380849 4.254666 6.565836 3.896212 1.533095 2.562293 3.103426 0.000000 3.540879 3.365341 6.488654 4.248980 2.923211 1.539622 2.568439 3.959451 2.552977 0.000000 3.476169 3.610019 7.732874 8.957180 3.017883 3.990490 2.587072 1.542892 4.515210 5.153805 0.000000 6.022620 5.200946 3.683612 7.085286 4.996664 2.544090 3.794769 4.095604 1.421225 3.380939 5.586570 0.000000 3.889311 3.284178 7.598141 3.685127 3.296479 2.563595 3.504549 4.810993 3.731739 1.420870 5.967486 4.245702 0.000000 5.167583 5.277210 3.764030 7.129525 4.511277 2.597517 3.032628 3.449592 1.415792 3.415809 4.559627 2.427394 4.774601 0.000000 4.040114 4.525158 6.426236 3.762080 3.799821 2.584603 3.328116 4.778998 3.069332 1.414702 5.812063 3.988956 2.431455 3.411986 0.000000 7.257273 6.562366 2.383822 8.036123 6.285210 3.851913 4.964131 5.099760 2.466934 4.612118 6.495661 1.404925 5.535114 2.814961 4.946689 0.000000 4.627481 4.385641 8.499670 2.384180 4.351481 3.866604 4.716146 6.116193 4.904323 2.463599 7.172173 5.375821 1.406133 5.804272 2.816511 6.554173 0.000000 6.567163 6.632071 2.499318 8.084407 5.911795 3.896566 4.411845 4.598399 2.471757 4.647444 5.633705 2.819319 5.963515 1.414342 4.499285 2.450877 6.922484 0.000000 4.755883 5.388171 7.469927 2.498733 4.749458 3.887352 4.589815 6.095551 4.425078 2.466777 7.045542 5.182644 2.822105 4.744616 1.412276 6.070293 2.452309 5.706248 0.000000 7.495208 7.185530 1.402945 8.499000 6.676485 4.386471 5.217957 5.314419 2.855108 5.139092 6.520036 2.442623 6.283750 2.444561 5.164510 1.417762 7.249378 1.416055 6.304109 0.000000 5.015896 5.327705 8.447068 1.403650 4.979802 4.387812 5.163647 6.668039 5.188803 2.848499 7.648575 5.777108 2.442700 5.795322 2.443332 6.791999 1.416546 6.816777 1.417102 7.262596 0.000000 9.454444 9.438858 1.464739 10.343524 8.786795 6.674142 7.273649 7.247402 5.160754 7.346694 8.181627 4.893809 8.571370 4.307286 7.080000 3.725550 9.422253 2.894026 8.085093 2.452588 9.208635 0.000000 6.887957 7.619085 9.928222 1.464531 7.142018 6.667437 7.323250 8.860914 7.262156 5.152137 9.705645 7.844304 4.893664 7.581128 4.301385 8.642607 3.724777 8.410555 2.890109 8.908102 2.452302 10.488976 0.000000 3.905052 2.623559 6.182193 6.179047 2.720241 1.107469 2.145310 2.768407 2.148642 2.147978 4.218500 2.625382 2.600729 3.434166 3.447128 4.017514 4.001898 4.600041 4.608350 4.830891 4.826514 7.223381 7.225104 0.000000 2.397337 3.256042 6.618114 6.445528 2.089927 2.218768 1.103446 2.203310 2.887316 2.839886 2.798270 4.277396 3.962124 2.870890 3.112807 5.289072 4.978520 4.230515 4.330914 5.273922 5.131489 7.095644 7.048683 3.083154 0.000000 3.829250 2.677704 6.950899 8.270695 2.712548 2.824759 2.165461 1.106728 3.446381 4.202288 2.190244 4.136147 4.790987 4.123685 5.262995 5.218760 6.155720 5.214815 6.537832 5.687135 6.917221 7.761845 9.237097 2.529689 3.095022 0.000000 4.319928 3.956079 5.635507 8.428924 3.438859 2.786602 2.149156 1.104541 2.685515 4.244167 2.182563 3.578602 5.271005 2.791650 4.923323 4.352594 6.585762 3.731145 6.314285 4.419601 7.033768 6.239942 9.171344 3.054019 2.573808 1.778587 0.000000 3.010737 3.177839 8.698419 8.868813 2.728827 4.361714 2.901300 2.208038 5.183750 5.340254 1.104778 6.262656 5.941747 5.384191 6.069968 7.301094 7.071805 6.562149 7.182983 7.436340 7.628547 9.199947 9.679049 4.483938 3.177884 2.547661 3.113316 0.000000 4.543988 4.424503 7.918469 9.997808 4.023862 4.788266 3.535106 2.186245 5.120275 6.079362 1.104449 6.030927 6.884279 5.126828 6.782482 6.811462 8.143485 6.021872 8.060563 6.811097 8.669930 8.336290 10.764322 4.890575 3.808734 2.542961 2.502241 1.782427 0.000000 3.543840 4.275442 7.684421 8.944619 3.397705 4.297020 2.839925 2.201059 4.684133 5.317220 1.105911 5.893473 6.281541 4.416553 5.711700 6.700502 7.388021 5.439174 6.908616 6.508520 7.665124 7.954012 9.539910 4.772675 2.602135 3.115839 2.562556 1.785392 1.786448 0.000000 6.165717 4.985992 4.545773 6.973078 5.047652 2.725040 4.099136 4.410880 2.178750 3.436629 5.951144 1.096635 3.942380 3.423920 4.307229 2.162472 5.082608 3.915915 5.381610 3.431926 5.710085 5.852574 7.890608 2.384527 4.777562 4.191287 4.091190 6.492821 6.389969 6.414654 0.000000 4.057197 2.822933 7.936035 4.547654 3.255649 2.755648 3.631081 4.694397 4.013675 2.180756 5.871358 4.359605 1.096140 5.224703 3.427701 5.716219 2.164061 6.415473 3.918174 6.621551 3.431870 9.006864 5.852771 2.341522 4.338213 4.427439 5.239535 5.766946 6.700130 6.368156 3.838612 0.000000 4.594039 5.145776 4.650528 7.078113 4.170890 2.834215 2.757734 3.284921 2.184944 3.522951 4.101822 3.431594 4.930304 1.096754 3.330913 3.911435 5.889818 2.158589 4.628319 3.426382 5.768376 4.945122 7.440246 3.817416 2.224573 4.176557 2.789244 4.893332 4.774059 3.735107 4.344969 5.458575 0.000000 4.346759 5.049643 5.780777 4.652516 4.149023 2.800772 3.347747 4.658806 2.838284 2.179373 5.615503 3.889798 3.430910 2.718569 1.095708 4.636215 3.911856 3.707892 2.161650 4.562959 3.428142 6.264752 4.945253 3.830182 2.878454 5.317558 4.614211 6.032296 6.539123 5.356899 4.471037 4.342877 2.506879 0.000000 8.197626 7.311597 2.562038 8.624817 7.168470 4.729125 5.918472 5.988394 3.464034 5.422812 7.408105 2.185732 6.175939 3.909005 5.815774 1.094182 7.143935 3.433674 6.841573 2.166814 7.446370 4.023618 9.263773 4.716321 6.324422 5.967695 5.254499 8.195395 7.653032 7.687789 2.510541 6.265028 5.005327 5.594731 0.000000 5.267377 4.814135 9.416694 2.563394 5.007366 4.748833 5.565743 6.893873 5.842070 3.461254 7.922589 6.193809 2.186103 6.828400 3.910461 7.386575 1.094102 7.940326 3.435135 8.185893 2.166253 10.400960 4.024524 4.695052 5.917219 6.807619 7.434260 7.719452 8.872282 8.218722 5.752919 2.511839 6.943272 5.005694 7.884425 0.000000 7.056397 7.389725 2.792971 8.681010 6.547808 4.767490 5.053432 5.191743 3.452662 5.449708 6.000026 3.913306 6.819715 2.171641 5.107213 3.450894 7.709128 1.094163 6.238728 2.192153 7.462040 2.594357 8.856231 5.555899 4.673197 5.935284 4.302236 6.968921 6.347015 5.624540 5.009931 7.340986 2.466029 4.169449 4.346477 8.760402 0.000000 5.456085 6.351932 7.684358 2.789868 5.595806 4.754340 5.351946 6.834490 5.089712 3.449000 7.693513 5.865411 3.916027 5.147689 2.170619 6.582611 3.451238 5.954046 1.094060 6.624401 2.192401 8.135856 2.587240 5.571007 4.910115 7.385611 6.974404 7.877666 8.709955 7.418846 6.189346 5.012124 4.940480 2.473691 7.364169 4.346532 6.325260 0.000000 10.531664 10.438911 2.048276 11.209799 9.833421 7.666576 8.322491 8.251517 6.139431 8.325384 9.194628 5.715506 9.501471 5.372824 8.068411 4.431802 10.327860 3.965992 9.023253 3.328450 10.115099 1.099774 11.331284 8.152278 8.180685 8.709093 7.225378 10.224138 9.291732 8.993840 6.593972 9.912609 6.041536 7.282775 4.488930 11.278583 3.688380 9.050855 0.000000 9.285385 9.485004 2.133642 9.813154 8.735344 6.663216 7.259391 7.434660 5.211158 7.139849 8.341826 5.121812 8.394483 4.233120 6.667636 4.092409 9.121258 2.882348 7.555233 2.775670 8.749701 1.107568 9.824188 7.340776 6.947260 8.046908 6.498640 9.321705 8.617713 8.008536 6.119627 8.953212 4.739598 5.789713 4.518183 10.128453 2.394943 7.475266 1.804533 0.000000 9.240000 9.291007 2.134167 10.774447 8.598527 6.686096 7.062096 6.856040 5.216156 7.518443 7.633505 5.128628 8.802735 4.235313 7.311795 4.099345 9.744755 2.881189 8.417822 2.779669 9.577073 1.107644 10.951382 7.248360 6.850719 7.422603 5.804015 8.693136 7.691075 7.362727 6.129364 9.195969 4.737044 6.445305 4.525919 10.746597 2.384608 8.498944 1.804332 1.810154 0.000000 7.364951 8.030111 9.282489 2.134251 7.507520 6.674369 7.466725 8.971660 7.039922 5.211173 9.904473 7.517370 5.132654 7.277404 4.229966 8.162736 4.101654 7.947850 2.878367 8.366465 2.781608 9.806383 1.107720 7.279433 7.168240 9.379023 9.151070 9.998299 10.930031 9.710825 7.629484 6.134956 7.223634 4.733615 8.737089 4.530518 8.361947 2.375512 10.592670 9.101542 10.345148 0.000000 7.743539 8.431497 10.938519 2.048207 8.035044 7.663409 8.320836 9.859908 8.302819 6.131875 10.688864 8.831486 5.716477 8.666635 5.367662 9.632364 4.432065 9.488324 3.962614 9.943182 3.328647 11.515073 1.099902 8.153250 8.078429 10.191911 10.209864 10.604001 11.754888 10.544485 8.810272 6.595654 8.536253 6.041886 10.203268 4.491148 9.940341 3.681172 12.330237 10.840187 12.008525 1.804607 0.000000 6.449209 7.496187 10.048034 2.133412 6.876853 6.651763 7.088555 8.630268 7.282030 5.196626 9.327239 8.041751 5.115668 7.454149 4.223758 8.858053 4.087381 8.331586 2.875370 8.993945 2.772498 10.497223 1.107572 7.317257 6.676796 9.107412 8.969454 9.277958 10.406589 9.062316 8.194475 6.112254 7.156296 4.741484 9.580262 4.514300 8.680212 2.388421 11.389033 9.794061 10.871058 1.809877 1.804743 0.000000 C18H21NO4 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 0 294.1968999999998 AuxInfo=1/0/N:11,22,23,8,12,14,13,15,16,18,17,19,9,10,20,21,7,6,5,1,2,3,4/E:(2,3)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(20,21)(22,23)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:44O1O1OONCCCC3C3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;;s5s6;s7;s6;s6;s8;s9;s10;s9;s10;s12;s13;s14;s15;s3s16s18;s4s17s19;s3;s4;s6;s7;s8;s8;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2824724 0.1643366 0.1171922 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= 16290 NPrTT= 83167 LenC2= 13857 LenP2D= 43303. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 5.51D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 263 263 263 263 264 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1052.22830146352 -1052.10322401366 0.125077449859 -1052.55428307615 -0.451059062494 -1052.67801745311 -0.123734376954 -1052.68143795653 -0.003420503421 -1052.68878170459 -0.007343748063 -1052.70612249229 -0.017340787700 -1052.70710265671 -0.000980164422 -1052.70718503177 -0.000082375058 -1052.70719541238 -0.000010380608 -1052.70713971263 0.000055699750 -1052.70713983300 -0.000000120368 -1052.70714067654 -0.000000843547 -1052.70714102842 -0.000000351880 -1052.70714123446 -0.000000206033 -1052.70714128636 -0.000000051906 -1052.70714128760 -0.000000001234 -1052.70714128793 -0.000000000332 -1052.70714128795 -0.000000000016 -1052.70714129 19 1.047619439846e+03 -6.228779011308e+03 2.241771957155e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680678. IVT= 244850 IEndB= 244850 NGot= 4160749568 MDV= 3471241963 LenX= 3471241963 LenY= 3471167538 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 4160748852 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699448828. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.58D-14 1.00D-09 XBig12= 4.47D+02 1.05D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.58D-14 1.00D-09 XBig12= 4.84D+02 7.74D+00. 132 vectors produced by pass 2 Test12= 1.58D-14 1.00D-09 XBig12= 8.68D-01 1.08D-01. 132 vectors produced by pass 3 Test12= 1.58D-14 1.00D-09 XBig12= 4.04D-04 1.40D-03. 88 vectors produced by pass 4 Test12= 1.58D-14 1.00D-09 XBig12= 4.88D-08 1.59D-05. 10 vectors produced by pass 5 Test12= 1.58D-14 1.00D-09 XBig12= 4.30D-12 3.53D-07. 3 vectors produced by pass 6 Test12= 1.58D-14 1.00D-09 XBig12= 1.96D-15 5.19D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 629 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 273.830 2.385 197.266 8.423 12.290 186.560 447.383 17.145 310.721 17.876 43.052 453.797 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3483.900S 2017-06-21T04:48:59.000+02:00 -18.79914 -18.79864 -18.79761 -18.79068 -14.19817 -9.97168 -9.96400 -9.96255 -9.95756 -9.94997 -9.93098 -9.92135 -9.91743 -9.91598 -9.91309 -9.91219 -9.91166 -9.91013 -9.90664 -9.90605 -9.90395 -9.90012 -9.89291 -1.10473 -0.97475 -0.96615 -0.95126 -0.79946 -0.77736 -0.76575 -0.71500 -0.69158 -0.68543 -0.67914 -0.67196 -0.65292 -0.63229 -0.60496 -0.57894 -0.56278 -0.55320 -0.53607 -0.52520 -0.51126 -0.48851 -0.47887 -0.47473 -0.46616 -0.44218 -0.43962 -0.42879 -0.42776 -0.41932 -0.41534 -0.41132 -0.40752 -0.39763 -0.39289 -0.38739 -0.38625 -0.37725 -0.37492 -0.36831 -0.35642 -0.34496 -0.34017 -0.33663 -0.32501 -0.32296 -0.31755 -0.31118 -0.30676 -0.30501 -0.28603 -0.27868 -0.27706 -0.27052 -0.26556 -0.24458 -0.23612 -0.23391 -0.22583 -0.20033 -0.18806 -0.12033 -0.04951 -0.03876 -0.03657 -0.02212 0.03664 0.04474 0.05259 0.06984 0.08152 0.08413 0.08669 0.08954 0.09256 0.09610 0.10215 0.11101 0.12066 0.12943 0.13836 0.14219 0.14680 0.15020 0.15186 0.15725 0.15829 0.16126 0.16415 0.16907 0.17012 0.17206 0.17888 0.18401 0.18458 0.19321 0.19552 0.19589 0.20712 0.21176 0.21476 0.22365 0.22504 0.23233 0.24077 0.25041 0.25521 0.26098 0.26855 0.27243 0.28637 0.28873 0.28953 0.29225 0.29712 0.29834 0.30113 0.30926 0.31866 0.32147 0.33017 0.33241 0.34334 0.34708 0.35112 0.35617 0.35711 0.37133 0.37901 0.38152 0.38226 0.39217 0.40155 0.40279 0.40875 0.41179 0.42073 0.42274 0.43076 0.43388 0.44303 0.45091 0.46258 0.46399 0.47442 0.48233 0.48912 0.49946 0.50280 0.51647 0.52119 0.52968 0.54730 0.56596 0.57234 0.57994 0.59669 0.60446 0.61460 0.61556 0.62203 0.63379 0.63684 0.64967 0.65866 0.67758 0.70641 0.71823 0.72534 0.72759 0.73306 0.74867 0.76203 0.77458 0.78223 0.79155 0.79318 0.79972 0.83082 0.84766 0.85742 0.86446 0.88567 0.90616 0.91194 0.91733 0.93265 0.95584 0.98018 0.98275 0.99152 1.01174 1.01580 1.02845 1.03888 1.04646 1.05186 1.05829 1.06297 1.07339 1.07694 1.08960 1.09118 1.09791 1.10256 1.13599 1.14036 1.18325 1.18723 1.19937 1.20445 1.23033 1.24426 1.27478 1.30030 1.31509 1.37844 1.39293 1.44870 1.46013 1.50079 1.51928 1.65682 1.74170 1.78850 1.79335 22.28367 22.37008 22.50358 22.50694 22.51306 22.54416 22.56655 22.57102 22.58279 22.60781 22.63508 22.65415 22.67455 22.71738 22.72394 22.73107 22.77611 22.80308 31.30939 41.47482 41.55030 41.55396 41.56182 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 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 -0.196213 -0.224240 -0.263840 -0.263916 0.120438 -0.440433 -0.096009 -0.373906 0.510194 0.505136 -0.700917 -0.412163 -0.423891 -0.398899 -0.374699 -0.356648 -0.356796 -0.393682 -0.367335 0.314502 0.320805 -0.536987 -0.538077 0.245393 0.249051 0.230574 0.235700 0.235550 0.223517 0.213949 0.238396 0.249105 0.230920 0.239072 0.251624 0.250676 0.240961 0.236748 0.247644 0.221359 0.220420 0.219349 0.245541 0.222031 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 O O O O N C C C C C C C C C C C C C C C C C C -0.196213 -0.224240 -0.263840 -0.263916 0.120438 -0.195041 0.153042 0.092368 0.510194 0.505136 -0.027902 -0.173767 -0.174787 -0.167979 -0.135626 -0.105024 -0.106120 -0.152720 -0.130587 0.314502 0.320805 0.152436 0.148843 0.00000 -1.71539466e+00 -1.17876251e+00 -1.21813809e+00 2.73830374e+02 2.38515680e+00 1.97266145e+02 8.42341085e+00 1.22898637e+01 1.86560441e+02 -10.4244 -7.4316 0.0006 0.0007 0.0008 6.6577 23.4989 26.6427 35.9750 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 22.8546 26.6202 35.9101 41.8248 45.4927 62.9598 65.9488 91.9287 99.4629 108.1023 149.1112 159.2074 167.4167 181.8969 205.1439 220.3221 232.6024 239.8646 251.2511 254.1470 293.6856 300.3758 338.0012 365.6298 411.1789 412.8960 421.6006 440.1348 459.6028 511.2276 518.1570 535.8859 552.1430 566.2283 626.2420 630.5310 636.4819 670.3614 716.0921 731.6135 752.2234 763.4257 769.5546 803.6647 809.0187 819.9290 831.1749 839.7479 851.5276 866.0586 913.1728 937.5133 939.9158 964.6623 966.0536 987.7926 988.3675 1001.0984 1003.0458 1021.7657 1059.8198 1090.5891 1110.7571 1112.0406 1113.3534 1115.2456 1121.6436 1156.2252 1157.8356 1177.8313 1182.3962 1188.2691 1201.6984 1215.9047 1230.6682 1232.8258 1236.3847 1259.0800 1267.4777 1291.6419 1303.3824 1316.5004 1328.2947 1338.9699 1377.4058 1391.3241 1401.3817 1418.8472 1420.0822 1432.7350 1436.3191 1437.4226 1461.1844 1466.9165 1467.8470 1471.4922 1473.0014 1477.3144 1486.1157 1498.5336 1502.0566 1581.7011 1582.3763 1621.3931 1623.6430 2957.6441 2958.9442 2983.8834 3003.3722 3005.1864 3044.8871 3046.4977 3053.6547 3064.6117 3082.5234 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