Gaussian 09 GINC-KIMIK2027 CBGUSER 000243012 EM64L-G09RevD.01 21-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 174.13449999999995 0 1 AuxInfo=1/0/N:14,12,10,11,7,5,8,13,6,4,9,3,2,1/E:(3,4)/rA:37ONCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s5;s4s6;s2;s1s8;s3;s3;s4;s1s9;s6;s4;s5;s5;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s13;s13;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5695.inp" -scrdir="/scratch/" chk=000243012.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000243012 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 9 13 3 4 8 5 10 11 7 12 15 6 16 17 7 14 18 19 20 9 21 22 13 23 24 25 26 27 28 29 32 33 34 30 31 35 36 37 1.4665 1.4641 1.5028 1.4967 1.4921 1.5525 1.5449 1.5472 1.5421 1.5394 1.1269 1.5371 1.1082 1.1041 1.5374 1.533 1.1177 1.1044 1.1081 1.5214 1.1111 1.1153 1.5034 1.0961 1.0934 1.0991 1.0938 1.0968 1.0937 1.0935 1.0994 1.0942 1.0944 1.0869 1.0861 1.0952 1.0951 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 2 2 2 5 5 10 2 2 2 7 7 12 3 3 3 6 6 16 5 5 5 7 7 14 4 4 4 6 6 19 2 2 2 9 9 21 1 1 8 8 13 3 3 3 24 24 25 3 3 3 27 27 28 4 4 4 32 32 33 1 1 9 9 30 6 6 6 35 35 36 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 14 14 14 14 14 14 4 8 8 5 10 11 10 11 11 7 12 15 12 15 15 6 16 17 16 17 17 7 14 18 14 18 18 6 19 20 19 20 20 9 21 22 21 22 22 8 23 13 23 23 24 25 26 25 26 26 27 28 29 28 29 29 32 33 34 33 34 34 30 31 30 31 31 35 36 37 36 37 37 117.5671 114.4818 112.1578 108.7203 113.5749 107.8858 110.1375 107.7243 108.616 109.8424 115.148 105.1905 111.0693 107.5131 107.6212 113.0492 108.8557 109.339 109.1818 110.2046 105.9556 108.7276 110.8207 109.0892 110.8919 108.9913 108.2833 111.9302 109.7114 108.9054 110.519 109.5807 106.0078 107.3521 112.7582 112.3827 111.1661 108.0231 105.1146 114.3183 113.6816 121.1131 115.466 119.6448 111.2889 111.2225 111.8265 107.5565 107.4037 107.3187 110.8782 111.0991 112.2885 107.8511 107.1789 107.3279 111.5531 111.118 111.7817 107.487 107.2928 107.3761 114.1653 114.112 120.858 121.2793 114.2381 111.3142 111.3436 111.8566 107.4236 107.3336 107.3324 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 8 8 8 3 3 3 8 8 8 3 3 3 4 4 4 2 2 2 10 10 10 11 11 11 2 2 2 5 5 5 11 11 11 2 2 2 5 5 5 10 10 10 2 2 2 12 12 12 15 15 15 2 2 2 7 7 7 15 15 15 3 3 3 16 16 16 17 17 17 5 5 5 14 14 14 18 18 18 5 5 5 7 7 7 18 18 18 2 2 2 21 21 21 22 22 22 8 8 23 23 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 3 3 3 3 3 3 4 4 4 4 4 4 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 13 13 13 13 5 10 11 5 10 11 7 12 15 7 12 15 9 21 22 9 21 22 6 16 17 6 16 17 6 16 17 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 6 19 20 6 19 20 6 19 20 32 33 34 32 33 34 32 33 34 7 14 18 7 14 18 7 14 18 4 19 20 4 19 20 4 19 20 35 36 37 35 36 37 35 36 37 1 13 23 1 13 23 1 13 23 30 31 30 31 -51.0071 71.9822 -167.5667 174.1466 -62.8642 57.587 52.1938 -74.0779 167.6282 -171.9698 61.7586 -56.5353 -106.0166 16.756 135.3476 116.7196 -120.5078 -1.9162 52.7979 -68.7109 175.9669 -72.235 166.2562 50.9341 169.461 47.9522 -67.37 179.2829 -60.8093 59.1598 -58.5096 61.3983 -178.6326 59.2447 179.1526 -60.8783 48.6483 168.5713 -71.2183 -68.5581 51.3649 171.5753 172.1641 -67.9129 52.2975 -54.0086 -177.0759 67.3079 74.5393 -48.528 -164.1442 -167.9608 68.9718 -46.6444 61.3877 -178.6854 -58.7453 -64.253 55.6739 175.6141 178.3131 -61.7601 58.1801 -57.4512 -179.5764 61.2953 63.8735 -58.2516 -177.3799 179.8602 57.7351 -61.3933 57.4948 -179.8961 -63.4312 179.5767 -57.8142 58.6507 -61.3132 61.2959 177.7608 -179.4587 -59.6206 60.4697 59.6891 179.5271 -60.3825 -59.8461 59.992 -179.9177 -161.4678 131.2572 -26.7665 74.7808 7.5058 -150.518 -40.0551 -107.3302 94.6461 -157.0371 0.2643 0.0864 157.3877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 222 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 37 37 37 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= 8515 NPrTT= 41979 LenC2= 8111 LenP2D= 27245. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.72D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00146 0.00228 0.00228 0.00271 0.00330 0.00425 0.00467 0.00543 0.01266 0.01342 0.02234 0.02272 0.02635 0.02884 0.03713 0.04272 0.04347 0.04408 0.04637 0.04780 0.04918 0.04961 0.05267 0.05279 0.05402 0.05424 0.05447 0.05465 0.05520 0.05521 0.05558 0.05634 0.05750 0.05904 0.06392 0.06902 0.08034 0.08187 0.08647 0.09105 0.09455 0.12002 0.12624 0.13104 0.14128 0.14740 0.15314 0.15774 0.15848 0.15880 0.15967 0.16000 0.16000 0.16000 0.16003 0.16009 0.16037 0.16050 0.16108 0.16180 0.16292 0.16454 0.18007 0.18951 0.19768 0.20885 0.24833 0.26091 0.27680 0.27897 0.28150 0.28202 0.28450 0.28972 0.29246 0.29666 0.30211 0.31091 0.31557 0.31871 0.32054 0.32261 0.32421 0.32605 0.32797 0.32808 0.33215 0.33250 0.33620 0.33772 0.34104 0.34146 0.34161 0.34210 0.34226 0.34296 0.34362 0.34386 0.34421 0.34441 0.34776 0.35054 0.35243 0.36923 0.37039 RFO step: Lambda=-7.41137911D-08. 1 2 0.00090681 0.00000049 0.00000042 0.00000007 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 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 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 2.87266 2.85495 2.83407 2.81947 2.79362 2.94525 2.95786 2.93503 2.92208 2.95160 2.09839 2.91852 2.09714 2.09471 2.91939 2.91691 2.09766 2.09343 2.09518 2.88662 2.09270 2.09592 2.82662 2.07689 2.09076 2.08454 2.09019 2.08669 2.08919 2.08752 2.08489 2.09106 2.08941 2.07407 2.07484 2.09053 2.09051 2.09247 2.09337 2.05697 1.98644 1.89660 1.97894 1.90893 1.92427 1.86494 1.88675 1.92721 2.02068 1.83590 1.94391 1.87125 1.85414 2.00511 1.88669 1.88906 1.88585 1.92186 1.87055 1.89021 1.94243 1.90180 1.94637 1.89986 1.88240 1.95785 1.90571 1.90142 1.92832 1.89170 1.87687 1.95047 1.95949 1.92499 1.90740 1.87231 1.84423 2.01543 1.97786 2.14913 1.99864 2.05920 1.92792 1.95570 1.93310 1.88234 1.87993 1.88220 1.92444 1.91132 1.96093 1.89525 1.89606 1.87412 1.96077 1.91663 1.94339 1.88100 1.88103 1.87799 2.00361 2.00033 2.09303 2.07823 2.01808 1.94054 1.94360 1.93254 1.88379 1.88039 1.88043 -0.80733 1.33887 -2.83729 2.92337 -1.21362 0.89341 0.85706 -1.37199 2.87048 -2.85136 1.20278 -0.83794 -1.87973 0.27066 2.32234 1.81607 -2.31672 -0.26505 0.85812 -1.24898 3.01363 -1.32065 2.85543 0.83486 2.91618 0.80908 -1.21149 2.95082 -1.23316 0.86944 -1.20149 0.89771 3.00031 0.83131 2.93051 -1.25008 0.87875 2.96316 -1.23904 -1.17121 0.91320 2.99418 3.04102 -1.15776 0.92323 -0.92179 -3.06541 1.17263 1.34878 -0.79483 -2.83998 -2.91291 1.22666 -0.81848 1.32030 -2.86976 -0.79155 -0.90043 1.19270 -3.01228 -2.93241 -0.83928 1.23893 -0.98019 -3.12566 1.08394 1.12737 -1.01809 -3.09168 -3.11814 1.01958 -1.05400 0.99302 3.12381 -1.10705 3.13610 -1.01630 1.03602 -1.07235 1.05844 3.11077 -3.13380 -1.03228 1.05959 1.03649 3.13801 -1.05331 -1.04863 1.05289 -3.13843 -3.13004 1.93784 -0.78487 0.97350 -0.24181 -2.96452 -1.01804 -2.23334 1.32713 -2.68813 -0.01783 0.02104 2.69133 0.00002 0.00003 0.00000 0.00001 0.00003 0.00002 0.00003 0.00001 0.00002 0.00005 -0.00002 0.00002 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 0.00003 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00002 -0.00007 0.00005 -0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00004 0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00003 0.00000 -0.00002 -0.00001 -0.00002 0.00005 0.00000 0.00000 0.00004 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00009 0.00001 -0.00001 0.00002 -0.00004 0.00001 0.00002 -0.00003 -0.00002 0.00005 -0.00002 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0.00027 0.00024 0.00024 0.00027 -0.00002 -0.00003 -0.00002 -0.00003 -0.00004 -0.00003 0.00001 0.00000 0.00000 0.00003 0.00000 0.00001 0.00003 0.00001 0.00001 0.00003 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00066 -0.00065 -0.00067 -0.00063 -0.00062 -0.00064 -0.00058 -0.00057 -0.00059 -0.00002 -0.00013 -0.00001 -0.00012 0.00005 0.00014 0.00005 -0.00001 0.00015 0.00009 0.00002 0.00002 0.00004 0.00012 -0.00004 0.00008 -0.00002 0.00000 0.00009 0.00003 -0.00003 0.00003 -0.00002 0.00000 -0.00001 -0.00002 -0.00003 0.00002 -0.00001 0.00001 0.00004 0.00000 0.00000 0.00004 0.00003 -0.00002 0.00001 -0.00001 0.00002 0.00002 0.00002 0.00001 0.00007 -0.00016 0.00005 -0.00004 0.00003 -0.00008 0.00009 0.00004 -0.00005 -0.00006 0.00014 -0.00003 0.00001 0.00000 -0.00007 0.00009 -0.00006 -0.00003 -0.00006 0.00007 -0.00001 0.00015 0.00003 -0.00004 -0.00001 -0.00004 -0.00010 0.00012 -0.00005 -0.00002 0.00004 -0.00007 -0.00003 -0.00017 -0.00009 -0.00001 0.00022 -0.00003 0.00009 0.00021 0.00001 0.00009 -0.00027 0.00012 0.00008 0.00000 0.00005 -0.00003 -0.00008 -0.00003 -0.00004 -0.00002 0.00003 0.00002 -0.00002 0.00004 -0.00002 0.00012 -0.00002 -0.00009 0.00002 -0.00001 0.00003 -0.00019 0.00004 -0.00007 0.00010 0.00006 0.00000 -0.00004 -0.00001 0.00000 0.00000 -0.00019 -0.00007 -0.00017 -0.00014 -0.00003 -0.00013 0.00020 0.00012 0.00015 0.00009 0.00002 0.00005 -0.00091 -0.00081 -0.00076 -0.00088 -0.00078 -0.00073 -0.00019 -0.00012 -0.00006 -0.00026 -0.00019 -0.00013 -0.00028 -0.00021 -0.00015 0.00053 0.00055 0.00054 0.00057 0.00058 0.00058 0.00064 0.00066 0.00066 0.00152 0.00150 0.00155 0.00158 0.00156 0.00161 0.00147 0.00145 0.00150 0.00014 0.00004 0.00011 0.00028 0.00019 0.00026 0.00020 0.00011 0.00018 0.00083 0.00078 0.00083 0.00079 0.00074 0.00079 0.00083 0.00078 0.00083 0.00043 0.00032 0.00045 0.00036 0.00026 0.00038 0.00035 0.00024 0.00037 -0.00038 -0.00033 -0.00038 -0.00025 -0.00020 -0.00025 -0.00040 -0.00035 -0.00040 0.00002 0.00005 0.00002 -0.00018 -0.00016 -0.00019 -0.00007 -0.00004 -0.00007 0.00004 -0.00016 -0.00001 0.00011 -0.00009 0.00005 -0.00009 -0.00029 -0.00014 0.00027 0.00046 0.00004 0.00022 0.00007 0.00017 0.00005 -0.00003 0.00014 0.00006 0.00006 0.00002 0.00004 0.00016 -0.00004 0.00007 -0.00002 0.00000 0.00008 0.00002 -0.00002 0.00003 -0.00002 -0.00002 0.00001 -0.00001 -0.00004 0.00002 -0.00002 0.00002 0.00005 0.00000 0.00000 0.00005 0.00004 -0.00003 0.00002 -0.00001 0.00003 0.00002 0.00003 0.00001 0.00008 -0.00015 0.00014 -0.00003 0.00002 -0.00006 0.00005 0.00006 -0.00003 -0.00009 0.00012 0.00002 -0.00001 -0.00001 -0.00003 0.00006 -0.00007 -0.00003 -0.00003 0.00008 0.00000 0.00015 0.00003 -0.00004 -0.00001 -0.00004 -0.00010 0.00012 -0.00007 -0.00001 0.00004 -0.00006 -0.00003 -0.00012 -0.00010 0.00005 0.00017 -0.00005 0.00008 0.00017 0.00004 0.00011 -0.00028 0.00011 0.00014 -0.00002 0.00004 -0.00005 -0.00009 -0.00003 -0.00001 -0.00002 0.00000 0.00002 -0.00003 0.00005 -0.00004 0.00017 -0.00005 -0.00011 0.00002 0.00000 0.00005 -0.00015 0.00004 -0.00014 0.00012 0.00006 0.00000 -0.00004 -0.00001 0.00000 0.00000 -0.00021 -0.00016 -0.00023 -0.00038 -0.00033 -0.00040 0.00020 0.00020 0.00016 0.00027 0.00027 0.00023 -0.00054 -0.00049 -0.00042 -0.00068 -0.00063 -0.00057 -0.00017 -0.00011 -0.00006 -0.00021 -0.00015 -0.00009 -0.00023 -0.00017 -0.00011 0.00044 0.00046 0.00043 0.00045 0.00047 0.00044 0.00052 0.00054 0.00052 0.00159 0.00159 0.00164 0.00162 0.00163 0.00167 0.00155 0.00155 0.00160 0.00014 0.00005 0.00013 0.00021 0.00012 0.00020 0.00016 0.00008 0.00016 0.00099 0.00095 0.00103 0.00103 0.00099 0.00107 0.00107 0.00102 0.00110 0.00041 0.00030 0.00043 0.00033 0.00022 0.00035 0.00035 0.00024 0.00037 -0.00035 -0.00033 -0.00038 -0.00021 -0.00019 -0.00024 -0.00037 -0.00034 -0.00039 0.00002 0.00004 0.00001 -0.00019 -0.00017 -0.00020 -0.00007 -0.00005 -0.00008 -0.00062 -0.00081 -0.00068 -0.00052 -0.00072 -0.00058 -0.00067 -0.00086 -0.00073 0.00025 0.00033 0.00003 0.00011 2.87273 2.85512 2.83412 2.81945 2.79375 2.94531 2.95792 2.93504 2.92212 2.95176 2.09834 2.91859 2.09712 2.09471 2.91947 2.91693 2.09764 2.09346 2.09516 2.88661 2.09270 2.09591 2.82658 2.07691 2.09074 2.08456 2.09023 2.08670 2.08919 2.08756 2.08493 2.09103 2.08943 2.07406 2.07487 2.09056 2.09054 2.09248 2.09345 2.05681 1.98658 1.89657 1.97896 1.90887 1.92432 1.86500 1.88671 1.92712 2.02080 1.83592 1.94390 1.87124 1.85412 2.00517 1.88661 1.88903 1.88582 1.92193 1.87055 1.89036 1.94246 1.90176 1.94636 1.89982 1.88230 1.95798 1.90564 1.90141 1.92836 1.89164 1.87685 1.95035 1.95938 1.92504 1.90757 1.87226 1.84431 2.01560 1.97789 2.14924 1.99836 2.05932 1.92806 1.95569 1.93314 1.88229 1.87984 1.88217 1.92443 1.91130 1.96093 1.89527 1.89603 1.87417 1.96074 1.91680 1.94335 1.88089 1.88105 1.87799 2.00365 2.00018 2.09307 2.07809 2.01820 1.94060 1.94360 1.93250 1.88378 1.88039 1.88043 -0.80754 1.33871 -2.83752 2.92299 -1.21394 0.89302 0.85726 -1.37179 2.87064 -2.85109 1.20305 -0.83771 -1.88027 0.27018 2.32191 1.81539 -2.31735 -0.26561 0.85795 -1.24910 3.01357 -1.32086 2.85528 0.83477 2.91595 0.80891 -1.21161 2.95126 -1.23270 0.86987 -1.20105 0.89818 3.00075 0.83183 2.93105 -1.24956 0.88033 2.96474 -1.23741 -1.16959 0.91482 2.99585 3.04257 -1.15620 0.92483 -0.92166 -3.06536 1.17276 1.34899 -0.79471 -2.83978 -2.91275 1.22674 -0.81833 1.32129 -2.86881 -0.79052 -0.89940 1.19368 -3.01121 -2.93134 -0.83826 1.24003 -0.97978 -3.12536 1.08437 1.12770 -1.01787 -3.09133 -3.11778 1.01983 -1.05363 0.99267 3.12348 -1.10742 3.13588 -1.01649 1.03579 -1.07271 1.05810 3.11038 -3.13378 -1.03224 1.05960 1.03630 3.13784 -1.05351 -1.04870 1.05284 -3.13851 -3.13066 1.93703 -0.78555 0.97297 -0.24252 -2.96510 -1.01871 -2.23420 1.32640 -2.68788 -0.01751 0.02107 2.69144 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000013 0.004316 0.000907 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.368542e-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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 9 13 3 4 8 5 10 11 7 12 15 6 16 17 7 14 18 19 20 9 21 22 13 23 24 25 26 27 28 29 32 33 34 30 31 35 36 37 1.5201 1.5108 1.4997 1.492 1.4783 1.5586 1.5652 1.5531 1.5463 1.5619 1.1104 1.5444 1.1098 1.1085 1.5449 1.5436 1.11 1.1078 1.1087 1.5275 1.1074 1.1091 1.4958 1.099 1.1064 1.1031 1.1061 1.1042 1.1055 1.1047 1.1033 1.1065 1.1057 1.0976 1.098 1.1063 1.1063 1.1073 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 2 2 2 5 5 10 2 2 2 7 7 12 3 3 3 6 6 16 5 5 5 7 7 14 4 4 4 6 6 19 2 2 2 9 9 21 1 1 8 8 13 3 3 3 24 24 25 3 3 3 27 27 28 4 4 4 32 32 33 1 1 9 9 30 6 6 6 35 35 36 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 14 14 14 14 14 14 4 8 8 5 10 11 10 11 11 7 12 15 12 15 15 6 16 17 16 17 17 7 14 18 14 18 18 6 19 20 19 20 20 9 21 22 21 22 22 8 23 13 23 23 24 25 26 25 26 26 27 28 29 28 29 29 32 33 34 33 34 34 30 31 30 31 31 35 36 37 36 37 37 119.9414 117.8556 113.8147 108.6674 113.3847 109.3738 110.2527 106.8534 108.1026 110.4208 115.7766 105.1894 111.3779 107.2149 106.2346 114.8846 108.0991 108.2353 108.0513 110.1143 107.1746 108.301 111.293 108.9652 111.5187 108.854 107.8538 112.1767 109.1889 108.9431 110.4846 108.3861 107.537 111.7537 112.2702 110.2938 109.2862 107.2755 105.6666 115.4754 113.323 123.1363 114.5136 117.9837 110.4618 112.0535 110.7585 107.8502 107.7119 107.8423 110.2625 109.5107 112.3532 108.5898 108.6363 107.3792 112.344 109.8149 111.3482 107.7734 107.7754 107.6007 114.7982 114.6104 119.9219 119.0739 115.6275 111.1848 111.3602 110.7262 107.9332 107.7383 107.7406 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 8 8 8 3 3 3 8 8 8 3 3 3 4 4 4 2 2 2 10 10 10 11 11 11 2 2 2 5 5 5 11 11 11 2 2 2 5 5 5 10 10 10 2 2 2 12 12 12 15 15 15 2 2 2 7 7 7 15 15 15 3 3 3 16 16 16 17 17 17 5 5 5 14 14 14 18 18 18 5 5 5 7 7 7 18 18 18 2 2 2 21 21 21 22 22 22 8 8 23 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 3 3 3 3 3 3 4 4 4 4 4 4 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 13 13 13 5 10 11 5 10 11 7 12 15 7 12 15 9 21 22 9 21 22 6 16 17 6 16 17 6 16 17 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 6 19 20 6 19 20 6 19 20 32 33 34 32 33 34 32 33 34 7 14 18 7 14 18 7 14 18 4 19 20 4 19 20 4 19 20 35 36 37 35 36 37 35 36 37 1 13 23 1 13 23 1 13 23 30 31 30 -46.2567 76.7115 -162.5645 167.4966 -69.5352 51.1888 49.1059 -78.6093 164.4665 -163.3708 68.9141 -48.0102 -107.7007 15.508 133.0601 104.0532 -132.7381 -15.186 49.1668 -71.5615 172.6683 -75.6676 163.6042 47.834 167.0849 46.3567 -69.4135 169.0697 -70.6548 49.8153 -68.8404 51.4351 171.9052 47.6304 167.9058 -71.6241 50.3485 169.7763 -70.992 -67.1056 52.3223 171.5539 174.2376 -66.3345 52.8971 -52.815 -175.6351 67.1865 77.2797 -45.5405 -162.7189 -166.8972 70.2826 -46.8957 75.6475 -164.4251 -45.3523 -51.5909 68.3365 -172.5907 -168.0147 -48.0873 70.9855 -56.1609 -179.0869 62.1053 64.5936 -58.3324 -177.1402 -178.6562 58.4179 -60.3899 56.8961 178.9812 -63.4291 179.685 -58.2299 59.3598 -61.4409 60.6442 178.2339 -179.5535 -59.1453 60.7098 59.3864 179.7947 -60.3502 -60.0822 60.3261 -179.8188 -179.3382 111.0301 -44.9699 55.7772 -13.8545 -169.8545 -58.3295 -127.9612 76.0389 -154.0185 -1.0219 1.2054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 174.13449999999995 AuxInfo=1/0/N:14,12,10,11,7,5,8,13,6,4,9,3,2,1/E:(3,4)/rA:37ONCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s5;s4s6;s2;s1s8;s3;s3;s4;s1s9;s6;s4;s5;s5;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s13;s13;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.745645 0.000000 4.775448 1.502763 0.000000 4.587100 1.496725 2.565210 0.000000 6.022089 2.483154 1.552482 2.953518 0.000000 6.642473 2.922925 2.577091 2.552026 1.537084 0.000000 5.870376 2.487033 2.980677 1.542146 2.498747 1.537417 0.000000 2.510571 1.492064 2.518516 2.480119 3.852176 4.364329 3.828190 0.000000 1.466521 2.427954 3.416540 3.484559 4.585145 5.282947 4.629529 1.521404 0.000000 5.474736 2.549890 1.544872 3.243102 2.539338 3.172968 3.803503 3.097859 4.336846 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3.366485 2.175637 2.745739 2.167122 1.108722 4.045027 4.407131 4.563944 4.351861 3.500913 5.573494 2.772078 2.387298 2.525590 3.762332 3.081759 1.787920 0.000000 2.801848 2.156992 2.634969 3.326284 4.150383 4.894774 4.609240 1.107408 2.162671 2.895955 2.758824 3.739969 2.732826 6.377305 3.618494 4.514363 4.784833 4.983155 5.465523 4.923460 0.000000 2.789746 2.133755 3.361038 2.506587 4.582024 4.807590 4.023609 1.109114 2.137697 3.755572 4.014742 2.770060 3.387572 6.285793 2.386740 4.923251 5.455586 4.891516 4.629349 4.382235 1.766305 0.000000 2.200375 2.711195 3.906820 3.312910 4.703868 5.173949 4.218575 2.221348 1.099044 5.096588 3.959659 4.513851 2.233380 6.325681 2.771501 4.418152 5.692234 5.780609 4.985093 3.869857 3.109588 2.638207 0.000000 6.344993 3.501406 2.210161 4.351390 2.885474 3.797788 4.712290 4.138631 5.311206 1.106384 2.668073 4.471827 5.724347 4.934544 5.345789 3.774777 2.565317 3.489384 5.540580 5.307885 3.669044 4.774525 5.925798 0.000000 6.276420 2.938808 2.227853 3.196268 2.768464 2.928713 3.619082 3.758843 5.164556 1.103089 3.498247 2.903051 6.005763 4.253685 4.256398 3.835598 2.888905 2.283105 4.221189 4.486743 3.620074 4.049449 5.615458 1.785803 0.000000 5.078131 2.764515 2.213727 3.620800 3.526489 4.189643 4.540939 2.882294 4.250243 1.106079 2.870417 3.507134 4.818077 5.628292 4.446631 4.354038 3.743708 3.857730 5.315004 5.203722 2.276493 3.289872 4.997387 1.786644 1.785467 0.000000 4.306310 2.669111 2.195337 4.004867 2.792059 4.149143 4.309797 3.111378 3.097572 3.495558 1.104231 5.204088 3.115464 5.126296 4.428074 2.428695 3.263480 4.786214 5.415273 4.081624 3.184350 4.203841 3.421416 3.730037 4.373172 3.835901 0.000000 5.619376 3.441694 2.186656 4.710302 2.654762 4.175708 4.893120 4.035204 4.518660 2.802982 1.105550 5.561614 4.500035 5.078409 5.447955 2.762133 2.489349 4.533214 5.958540 4.958345 3.733818 5.057126 5.020719 2.499953 3.746976 3.325849 1.794412 0.000000 4.068099 2.865068 2.222067 4.334595 3.487804 4.798753 5.056179 2.781768 3.227503 2.733694 1.104666 5.085485 3.082469 6.030663 4.874899 3.665827 3.750394 5.063740 6.108016 5.176790 2.216540 3.802810 4.017866 2.879088 3.806717 2.645299 1.794217 1.781037 0.000000 2.208618 4.363267 4.936444 5.489524 5.887815 6.867575 6.316577 3.607354 2.253841 6.030800 4.118248 6.629723 1.097551 7.959064 5.216437 5.461503 6.599026 7.492840 7.250209 5.905137 3.792394 4.332784 2.559107 6.531965 6.884573 5.796692 3.437514 4.973987 3.801766 0.000000 2.206698 3.827374 4.101223 5.176837 5.375767 6.480705 6.192749 2.882154 2.244768 4.810170 3.196129 6.029114 1.097957 7.748124 5.200233 5.264330 5.927104 6.878252 7.175991 6.083228 2.523754 3.697390 3.164954 5.218299 5.762394 4.379890 3.013420 4.027898 2.459146 1.858104 0.000000 6.271006 3.014048 3.320388 2.228688 3.641767 2.927480 2.786746 3.802561 5.177349 2.984031 4.833223 1.103277 6.417483 4.237390 3.091715 4.523375 4.225605 2.258576 2.892532 3.854767 4.148024 3.576340 5.342753 3.924773 2.183847 3.255326 5.391283 5.397140 5.169465 7.280789 6.508440 0.000000 6.116074 3.502853 4.405266 2.199038 4.700965 3.791498 2.881615 4.042496 5.137951 4.489547 5.834261 1.106539 6.569722 4.936657 2.405965 5.307983 5.523953 3.480381 2.572303 3.766536 4.710507 3.471299 5.042521 5.526085 3.884811 4.597138 6.131638 6.590959 6.143001 7.352436 6.922959 1.785208 0.000000 4.973372 2.783885 3.651470 2.217984 4.510926 4.160711 3.530704 2.842844 4.179937 3.470209 4.902472 1.105668 5.463952 5.603614 2.580066 5.204837 5.266445 3.807216 3.754470 4.359919 3.233299 2.185451 4.454696 4.549868 3.128750 3.208977 5.363161 5.723015 4.930902 6.400109 5.634743 1.784526 1.785171 0.000000 8.705105 5.004761 4.803741 4.256643 3.517683 2.200128 2.814209 6.448836 7.226016 5.334276 5.996841 4.705553 8.320622 1.106263 4.926471 3.773270 3.804078 2.511636 2.601162 3.138169 7.046665 6.723247 6.895880 5.730887 4.782992 6.282882 6.100112 6.114778 6.950650 8.747323 8.579277 4.328663 4.795904 5.777289 0.000000 8.753174 5.000586 4.283042 4.759686 2.810360 2.202333 3.521970 6.464403 7.261762 4.722575 5.215790 5.310253 8.110948 1.106252 5.622310 3.115464 2.590922 2.515853 3.814930 3.788641 6.839215 6.973357 7.114976 4.789349 4.360217 5.799533 5.430924 5.031317 6.223087 8.528777 8.174626 4.762565 5.733233 6.246405 1.789204 0.000000 8.031968 4.579630 4.272237 4.251241 2.813607 2.195091 2.815306 6.027537 6.512684 5.218447 5.098244 5.209497 7.406688 1.107288 4.836115 2.558300 3.151763 3.091339 3.153899 2.576237 6.633580 6.548286 6.127687 5.522612 5.031109 6.196253 4.960785 5.160399 6.154863 7.662729 7.686031 5.025591 5.522790 6.183584 1.787824 1.787841 0.000000 1.0844225 0.4181246 0.3780766 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= 184 184 184 184 184 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 8515 NPrTT= 41979 LenC2= 8106 LenP2D= 27137. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.71D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 184 184 184 184 184 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -599.813273685382 -599.917892680413 -0.104618995031 -600.143993867340 -0.226101186927 -600.146915601148 -0.002921733809 -600.154089538147 -0.007173936998 -600.154501621722 -0.000412083575 -600.154513041093 -0.000011419372 -600.154515939194 -0.000002898101 -600.154648678279 -0.000132739085 -600.154649251725 -0.000000573446 -600.154649233843 0.000000017882 -600.154649279555 -0.000000045713 -600.154649282494 -0.000000002939 -600.154649282699 -0.000000000205 -600.154649282693 0.000000000007 -600.154649282694 -0.000000000001 -600.154649283 16 5.974738783995e+02 -3.410967464416e+03 1.205662697436e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626288. IVT= 124644 IEndB= 124644 NGot= 939524096 MDV= 788167317 LenX= 788167317 LenY= 788132280 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.83575046e-01 5.29124173e-01 -1.38724572e-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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.027612011 -0.022467272 -0.014354035 0.000430089 0.000165007 -0.013068587 -0.001638180 0.002314000 0.008417186 -0.004642681 -0.008836346 0.007588406 -0.002172011 -0.000514219 -0.000149626 0.002584467 -0.000158354 -0.000445247 -0.002690048 -0.003205277 0.001932627 0.004399970 -0.004209042 0.006952259 0.004303056 0.008103817 -0.002217230 0.005173138 -0.001281712 -0.004559081 -0.000552676 -0.002385884 0.001184478 0.002723687 0.001833846 -0.005182430 0.000326696 0.006174420 0.010355452 0.001919011 0.000747201 -0.003012259 0.005948584 0.006966601 -0.002410929 -0.001168818 -0.002237345 -0.000005624 0.000614475 0.002913858 -0.001780158 -0.000170115 -0.001459751 0.004933828 0.000659871 -0.001128195 -0.002581794 0.000232150 0.002468696 0.001325096 -0.000308073 -0.001998682 0.002191997 0.003822140 0.000942473 0.005492754 0.002915855 0.001594610 0.000674765 0.003589008 0.007259026 0.002584737 0.001700183 0.004706864 -0.000089977 -0.006726940 0.001842380 -0.003237206 0.000197166 -0.003855758 0.003913264 0.005865307 0.005687103 0.000378873 -0.005779060 0.002938880 -0.004060365 -0.000268121 0.001339636 0.008514143 0.004326721 0.007670324 -0.005121761 0.000865244 -0.004116410 -0.002390793 0.002379857 -0.007550587 -0.001423036 -0.006136412 0.000979534 -0.003599706 0.003515571 -0.005680914 -0.003496017 0.004388691 0.006221969 0.000025539 -0.003015789 -0.001784501 0.006720456 0.027612011 0.005501980 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -600.165950537553 -600.166024894731 -0.000074357179 -600.166023396959 0.000001497772 -600.166025600317 -0.000002203358 -600.166246793770 -0.000221193453 -600.166247253765 -0.000000459995 -600.166247209349 0.000000044416 -600.166247381734 -0.000000172385 -600.166247396494 -0.000000014760 -600.166247396660 -0.000000000166 -600.166247396670 -0.000000000010 -600.166247396670 0.000000000000 -600.166247397 12 5.969963791312e+02 -3.392528151605e+03 1.196720941918e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626288. IVT= 124644 IEndB= 124644 NGot= 939524096 MDV= 788167317 LenX= 788167317 LenY= 788132280 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= 17391 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 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 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0.03710 -0.00900 0.01873 0.00015 0.00049 -0.00003 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|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 1.13275 0.85895 0.97760 0.96616 0.98434 1.14334 1.17369 0.30585 0.36184 0.40374 1.15924 0.83108 0.80764 0.76691 0.89109 0.92242 1.23202 0.07476 0.05018 0.42493 1.17447 0.81398 0.73491 0.47654 0.85216 0.80089 0.86498 0.00359 -0.03783 -0.01011 1.17441 0.81407 0.73165 0.58419 0.89238 0.81955 0.85813 0.08057 0.07475 0.06344 1.17431 0.81409 0.72287 0.65566 0.87103 0.89277 0.89141 0.10076 0.15588 0.16505 1.17432 0.81413 0.72256 0.54617 0.86066 0.86019 0.89519 0.02392 0.01442 0.13322 1.17430 0.81413 0.72301 0.65046 0.86839 0.88430 0.90696 0.07336 0.15408 0.16991 1.17430 0.81415 0.73539 0.64277 0.80091 0.95452 0.89235 0.04808 0.20550 0.13796 1.17451 0.81397 0.77230 0.49905 0.72949 0.91986 0.88969 0.00235 0.13488 0.07366 1.17427 0.81424 0.72445 0.70032 0.91344 0.90436 0.88365 0.23950 0.20700 0.16309 1.17427 0.81419 0.72607 0.71173 0.90603 0.89996 0.89789 0.18890 0.21462 0.20448 1.17426 0.81430 0.72492 0.69044 0.91553 0.91670 0.87038 0.23800 0.22503 0.14770 1.17440 0.81423 0.76413 0.60239 0.83210 0.88824 0.87550 0.12041 0.12767 0.15969 1.17426 0.81428 0.72428 0.70723 0.88447 0.91529 0.90157 0.17573 0.23296 0.20984 0.52034 0.27249 0.51234 0.29096 0.51425 0.29729 0.51832 0.27787 0.51384 0.29645 0.51286 0.28672 0.51454 0.28859 0.51377 0.26517 0.51628 0.24687 0.51076 0.27622 0.51449 0.27096 0.51193 0.27428 0.51026 0.26020 0.51097 0.27542 0.51419 0.28391 0.51460 0.26985 0.51473 0.27597 0.51394 0.27271 0.51036 0.27209 0.51176 0.27136 0.51103 0.27464 0.51110 0.27508 0.51028 0.28118 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 O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.308249 -0.160263 0.326419 -0.093127 -0.443841 -0.044773 -0.418894 -0.405939 -0.009756 -0.724320 -0.738130 -0.717243 -0.358759 -0.739919 0.207178 0.196696 0.188457 0.203812 0.189713 0.200419 0.196866 0.221066 0.236846 0.213017 0.214555 0.213793 0.229541 0.213612 0.201909 0.215553 0.209302 0.213344 0.217549 0.216879 0.214330 0.213816 0.208539 0.00000 1.05543982e+00 2.79569742e-01 1.91950796e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6827 0.7106 0.4879 2.8177 -103.2708 -85.2626 -86.8393 -3.6796 -3.6801 1.0833 -11.4799 6.5283 4.9516 -3.6796 -3.6801 1.0833 59.0221 6.3028 16.7824 -10.0318 21.5782 14.1693 -19.0555 0.7090 2.5083 -0.5017 -3258.0358 -919.5911 -704.0545 64.9509 -9.7872 132.6207 -73.4650 41.3889 -86.2746 -605.8137 -556.7336 -277.7191 -11.3730 17.1610 42.6608 0 -600.1662474 4.665E-9 1.944E-5 -8.5350296,4.8536589,3.6813707,-2.7356715,-2.7360735,0.8054442 C01 [X(C12H23N1O1)] 1.0554398 0.2795697 0.1919508 @ -0.000031717 -0.000031144 -0.000035144 0.000053749 -0.000049980 0.000013158 -0.000011857 0.000025888 0.000007935 -0.000039422 -0.000009127 0.000036609 0.000017245 0.000006784 -0.000004445 -0.000000404 0.000007598 0.000029349 0.000004860 0.000020756 0.000013641 -0.000024429 0.000000516 0.000003004 -0.000039478 0.000030313 -0.000002500 0.000003533 0.000007531 0.000010029 -0.000013496 -0.000002491 -0.000018578 0.000008356 -0.000054674 -0.000015304 0.000004098 -0.000005691 0.000060754 0.000001129 0.000011897 -0.000003847 0.000022433 0.000003207 0.000011168 -0.000003055 0.000016498 -0.000006781 -0.000013302 0.000021207 -0.000008950 0.000006764 0.000000805 0.000016292 0.000005701 -0.000008885 0.000012104 0.000012780 0.000013106 0.000012471 0.000012501 -0.000006786 -0.000008798 0.000001025 -0.000021749 0.000013715 0.000032051 -0.000009827 -0.000010633 -0.000008647 -0.000004383 -0.000032692 0.000004296 -0.000008832 -0.000016375 -0.000018869 -0.000004228 -0.000027524 -0.000006436 0.000010354 -0.000003050 -0.000005366 0.000011684 -0.000023033 -0.000041501 -0.000006076 -0.000025531 0.000000748 -0.000000414 -0.000001241 0.000007038 0.000003061 -0.000041464 0.000022241 -0.000014483 0.000002392 0.000015782 -0.000002398 0.000003913 -0.000002059 -0.000015147 0.000006038 0.000016639 0.000009073 0.000013439 0.000009497 0.000031779 0.000002631 -0.000002428 0.000024259 0.000017248 174.13449999999995 AuxInfo=1/0/N:14,12,10,11,7,5,8,13,6,4,9,3,2,1/E:(3,4)/rA:37ONCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s5;s4s6;s2;s1s8;s3;s3;s4;s1s9;s6;s4;s5;s5;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s13;s13;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000243012 EM64L-G09RevD.01 21-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C12H23NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 174.13449999999995 0 1 AuxInfo=1/0/N:14,12,10,11,7,5,8,13,6,4,9,3,2,1/E:(3,4)/rA:37ONCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s5;s4s6;s2;s1s8;s3;s3;s4;s1s9;s6;s4;s5;s5;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s13;s13;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6405.inp" -scrdir="/scratch/" chk=000243012-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000243012 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000582 0.000125 0.096953 0.028416 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.551786e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 998.6445725313 186 428 186 55 55 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 37 37 37 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 0 174.13449999999995 AuxInfo=1/0/N:14,12,10,11,7,5,8,13,6,4,9,3,2,1/E:(3,4)/rA:37ONCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s5;s4s6;s2;s1s8;s3;s3;s4;s1s9;s6;s4;s5;s5;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s13;s13;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.871153 0.000000 4.846614 1.499727 0.000000 4.739912 1.492002 2.590151 0.000000 6.083614 2.484869 1.558559 2.955902 0.000000 6.755809 2.933645 2.615351 2.565360 1.544412 0.000000 5.982950 2.495404 3.008619 1.546298 2.504044 1.544873 0.000000 2.577163 1.478318 2.550771 2.488511 3.858659 4.396455 3.820150 0.000000 1.520146 2.488500 3.528597 3.438385 4.634230 5.291186 4.551987 1.527536 0.000000 5.597593 2.561743 1.565232 3.330707 2.562808 3.265669 3.897618 3.219467 4.522184 0.000000 4.575159 2.491353 1.553148 3.879235 2.499000 3.911641 4.300092 2.962317 3.427843 2.524474 0.000000 5.481436 2.586981 3.386758 1.561921 3.879874 3.244860 2.567371 3.178246 4.438315 3.411896 4.811942 0.000000 1.510775 3.613615 4.225020 4.800542 5.375322 6.324497 5.802995 2.658700 1.495781 5.161575 3.545985 5.790026 0.000000 8.086764 4.373874 3.969319 3.935258 2.549343 1.543561 2.553152 5.850760 6.583786 4.624359 5.030746 4.607120 7.554928 0.000000 4.332950 2.080209 3.453869 1.110419 3.862691 3.488478 2.154160 2.588829 3.148435 4.310726 4.511372 2.154622 4.616918 4.695606 0.000000 5.997016 2.804229 2.176080 3.348814 1.109759 2.163090 2.751302 4.102915 4.514854 3.495687 2.587930 4.569164 5.145428 2.754100 4.021196 0.000000 6.908615 3.432892 2.176930 3.968035 1.108472 2.188920 3.478324 4.699060 5.519178 2.679212 2.786894 4.677053 6.090834 2.786516 4.931672 1.785149 0.000000 7.136331 3.279925 2.875924 2.811074 2.175245 1.110034 2.174201 4.624492 5.758706 2.957856 4.316354 2.919345 6.822906 2.159949 3.846501 3.079953 2.516569 0.000000 6.751791 3.446261 4.029584 2.178142 3.480531 2.193552 1.107794 4.643780 5.396463 4.708764 5.385593 2.688426 6.734282 2.795253 2.546407 3.764527 4.344363 2.522201 0.000000 5.871488 2.794114 3.366485 2.175638 2.745739 2.167122 1.108722 4.045027 4.407131 4.563945 4.351861 3.500913 5.573495 2.772077 2.387299 2.525591 3.762332 3.081760 1.787920 0.000000 2.801848 2.156993 2.634970 3.326283 4.150383 4.894775 4.609240 1.107408 2.162671 2.895956 2.758825 3.739969 2.732827 6.377305 3.618494 4.514364 4.784834 4.983155 5.465523 4.923461 0.000000 2.789746 2.133756 3.361039 2.506586 4.582024 4.807590 4.023609 1.109114 2.137697 3.755572 4.014742 2.770060 3.387573 6.285793 2.386739 4.923251 5.455586 4.891515 4.629348 4.382235 1.766305 0.000000 2.200375 2.711196 3.906821 3.312910 4.703868 5.173949 4.218576 2.221348 1.099044 5.096589 3.959659 4.513851 2.233380 6.325681 2.771502 4.418151 5.692234 5.780610 4.985093 3.869858 3.109588 2.638207 0.000000 6.344993 3.501406 2.210161 4.351390 2.885474 3.797788 4.712290 4.138630 5.311206 1.106383 2.668072 4.471827 5.724347 4.934544 5.345789 3.774777 2.565317 3.489384 5.540580 5.307886 3.669045 4.774525 5.925798 0.000000 6.276421 2.938808 2.227853 3.196267 2.768464 2.928712 3.619081 3.758843 5.164556 1.103089 3.498246 2.903050 6.005763 4.253685 4.256398 3.835598 2.888904 2.283104 4.221188 4.486743 3.620074 4.049449 5.615458 1.785803 0.000000 5.078130 2.764514 2.213727 3.620800 3.526489 4.189644 4.540939 2.882293 4.250242 1.106079 2.870416 3.507134 4.818077 5.628292 4.446631 4.354038 3.743708 3.857730 5.315004 5.203722 2.276493 3.289872 4.997387 1.786644 1.785468 0.000000 4.306310 2.669110 2.195337 4.004867 2.792060 4.149143 4.309797 3.111378 3.097571 3.495559 1.104231 5.204088 3.115464 5.126295 4.428074 2.428695 3.263480 4.786214 5.415272 4.081624 3.184350 4.203841 3.421415 3.730037 4.373172 3.835901 0.000000 5.619377 3.441694 2.186656 4.710302 2.654762 4.175708 4.893120 4.035205 4.518660 2.802983 1.105550 5.561614 4.500035 5.078409 5.447955 2.762133 2.489349 4.533215 5.958541 4.958346 3.733819 5.057127 5.020719 2.499953 3.746976 3.325850 1.794412 0.000000 4.068099 2.865068 2.222067 4.334595 3.487804 4.798753 5.056179 2.781768 3.227503 2.733695 1.104666 5.085485 3.082469 6.030663 4.874900 3.665827 3.750393 5.063740 6.108016 5.176791 2.216541 3.802810 4.017866 2.879088 3.806717 2.645298 1.794216 1.781037 0.000000 2.208618 4.363267 4.936445 5.489523 5.887815 6.867575 6.316577 3.607354 2.253841 6.030801 4.118248 6.629723 1.097551 7.959063 5.216437 5.461503 6.599026 7.492840 7.250208 5.905137 3.792394 4.332784 2.559107 6.531964 6.884573 5.796691 3.437514 4.973986 3.801766 0.000000 2.206698 3.827374 4.101223 5.176836 5.375767 6.480704 6.192749 2.882153 2.244767 4.810170 3.196129 6.029114 1.097956 7.748123 5.200233 5.264329 5.927103 6.878251 7.175990 6.083228 2.523754 3.697390 3.164953 5.218299 5.762394 4.379889 3.013420 4.027897 2.459146 1.858104 0.000000 6.271006 3.014048 3.320388 2.228688 3.641767 2.927480 2.786746 3.802561 5.177349 2.984031 4.833222 1.103277 6.417484 4.237389 3.091715 4.523375 4.225605 2.258575 2.892532 3.854767 4.148025 3.576340 5.342754 3.924773 2.183847 3.255327 5.391283 5.397141 5.169465 7.280789 6.508440 0.000000 6.116074 3.502854 4.405266 2.199038 4.700965 3.791499 2.881616 4.042496 5.137951 4.489548 5.834261 1.106539 6.569723 4.936658 2.405965 5.307984 5.523954 3.480381 2.572303 3.766537 4.710506 3.471298 5.042521 5.526085 3.884811 4.597139 6.131638 6.590960 6.143001 7.352436 6.922959 1.785208 0.000000 4.973372 2.783885 3.651470 2.217983 4.510925 4.160711 3.530704 2.842843 4.179938 3.470209 4.902471 1.105669 5.463952 5.603614 2.580066 5.204837 5.266444 3.807216 3.754470 4.359919 3.233299 2.185451 4.454696 4.549867 3.128749 3.208977 5.363160 5.723015 4.930902 6.400108 5.634742 1.784527 1.785171 0.000000 8.705106 5.004761 4.803741 4.256644 3.517683 2.200128 2.814210 6.448836 7.226016 5.334276 5.996841 4.705552 8.320622 1.106264 4.926472 3.773271 3.804078 2.511637 2.601163 3.138169 7.046666 6.723247 6.895880 5.730888 4.782991 6.282883 6.100112 6.114779 6.950651 8.747324 8.579277 4.328662 4.795904 5.777289 0.000000 8.753175 5.000586 4.283043 4.759686 2.810360 2.202332 3.521970 6.464403 7.261762 4.722575 5.215790 5.310252 8.110949 1.106252 5.622311 3.115465 2.590922 2.515853 3.814930 3.788641 6.839215 6.973357 7.114977 4.789350 4.360217 5.799534 5.430925 5.031318 6.223087 8.528778 8.174626 4.762564 5.733234 6.246405 1.789204 0.000000 8.031969 4.579630 4.272237 4.251241 2.813607 2.195091 2.815305 6.027537 6.512684 5.218447 5.098244 5.209497 7.406688 1.107287 4.836116 2.558301 3.151763 3.091339 3.153899 2.576237 6.633581 6.548286 6.127688 5.522612 5.031108 6.196253 4.960785 5.160400 6.154863 7.662729 7.686031 5.025590 5.522790 6.183584 1.787824 1.787841 0.000000 C12H23NO 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 0 174.13449999999995 AuxInfo=1/0/N:14,12,10,11,7,5,8,13,6,4,9,3,2,1/E:(3,4)/rA:37ONCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s5;s4s6;s2;s1s8;s3;s3;s4;s1s9;s6;s4;s5;s5;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s13;s13;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0844225 0.4181245 0.3780766 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= 8515 NPrTT= 41979 LenC2= 8106 LenP2D= 27137. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.71D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 184 184 184 184 184 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -599.835892194490 -599.935064481152 -0.099172286662 -600.153363023772 -0.218298542621 -600.154825610761 -0.001462586989 -600.165405046020 -0.010579435259 -600.166026854700 -0.000621808680 -600.166041540250 -0.000014685550 -600.166045193420 -0.000003653170 -600.166293157573 -0.000247964153 -600.166293750147 -0.000000592574 -600.166293689678 0.000000060469 -600.166293783797 -0.000000094119 -600.166293789691 -0.000000005894 -600.166293789932 -0.000000000241 -600.166293789919 0.000000000013 -600.166293789933 -0.000000000013 -600.166293790 16 5.969962206289e+02 -3.392528139601e+03 1.196721052651e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626604. IVT= 124960 IEndB= 124960 NGot= 939524096 MDV= 788167001 LenX= 788167001 LenY= 788131964 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= 17391 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523536 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154512316. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 7.21D-15 1.00D-09 XBig12= 1.33D+02 2.58D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 7.21D-15 1.00D-09 XBig12= 2.62D+01 1.37D+00. 111 vectors produced by pass 2 Test12= 7.21D-15 1.00D-09 XBig12= 1.11D-01 5.58D-02. 111 vectors produced by pass 3 Test12= 7.21D-15 1.00D-09 XBig12= 2.72D-05 5.10D-04. 45 vectors produced by pass 4 Test12= 7.21D-15 1.00D-09 XBig12= 1.38D-09 4.22D-06. 3 vectors produced by pass 5 Test12= 7.21D-15 1.00D-09 XBig12= 8.16D-14 3.75D-08. InvSVY: IOpt=1 It= 1 EMax= 6.04D-15 Solved reduced A of dimension 492 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 155.496 4.539 134.921 -0.517 0.792 118.630 228.448 1.955 222.111 -0.094 0.700 198.526 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2434.200S 2018-01-21T12:46:10.000+01:00 -18.76213 -13.98014 -9.94454 -9.94101 -9.93786 -9.92662 -9.92133 -9.89806 -9.88619 -9.88556 -9.88092 -9.88066 -9.87949 -9.87883 -0.94842 -0.83493 -0.73374 -0.71805 -0.67529 -0.63168 -0.61603 -0.60882 -0.60435 -0.59073 -0.54204 -0.52868 -0.50849 -0.46470 -0.44431 -0.42734 -0.41507 -0.41141 -0.40729 -0.38703 -0.37664 -0.37057 -0.36197 -0.35002 -0.34657 -0.34047 -0.33763 -0.33407 -0.32465 -0.32030 -0.31694 -0.31118 -0.30540 -0.29716 -0.28488 -0.27207 -0.26333 -0.25924 -0.25699 -0.20562 -0.15347 0.03519 0.04600 0.07166 0.08036 0.08235 0.09172 0.09972 0.10274 0.11108 0.11933 0.12385 0.12752 0.12933 0.13267 0.13377 0.14580 0.14989 0.15659 0.15849 0.16619 0.16875 0.17535 0.18163 0.18435 0.19239 0.19697 0.19952 0.20933 0.21524 0.22011 0.22797 0.23425 0.23946 0.24450 0.24730 0.25206 0.25349 0.27067 0.28402 0.29023 0.30554 0.30885 0.31450 0.31968 0.33443 0.33710 0.33969 0.35156 0.35722 0.36588 0.36647 0.37633 0.38836 0.39625 0.40059 0.40631 0.41793 0.42880 0.43862 0.44940 0.45833 0.47114 0.47488 0.48700 0.50262 0.50951 0.53364 0.55592 0.57296 0.58447 0.61986 0.65288 0.67905 0.71589 0.72704 0.75661 0.80256 0.84366 0.84654 0.86527 0.88083 0.88596 0.90581 0.93111 0.95735 0.96503 0.97963 0.98845 1.01094 1.02063 1.03901 1.04731 1.06504 1.07278 1.09884 1.10196 1.10933 1.11488 1.12800 1.13903 1.14798 1.18995 1.19923 1.21176 1.23214 1.24480 1.25521 1.26059 1.27510 1.30411 1.33470 1.37712 1.42673 1.47242 1.52738 1.55700 1.63446 22.41880 22.48261 22.56162 22.57825 22.59229 22.62640 22.65271 22.65766 22.67344 22.68315 22.70490 22.71351 31.57588 41.49187 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 O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.308252 -0.160202 0.326080 -0.093094 -0.443602 -0.045173 -0.418816 -0.406076 -0.009565 -0.724053 -0.738115 -0.717267 -0.358759 -0.739894 0.207163 0.196683 0.188456 0.203918 0.189710 0.200459 0.196874 0.221070 0.236776 0.212986 0.214534 0.213757 0.229524 0.213633 0.201939 0.215538 0.209299 0.213351 0.217542 0.216880 0.214347 0.213803 0.208548 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 O N C C C C C C C C C C C C -0.308252 -0.160202 0.326080 0.114068 -0.058463 0.158745 -0.028647 0.011868 0.227211 -0.082776 -0.093019 -0.069495 0.066078 -0.103197 0.00000 9.95010659e-01 -4.87887220e-01 -3.36716540e-02 1.55495842e+02 4.53875960e+00 1.34920776e+02 -5.17032071e-01 7.92165895e-01 1.18630326e+02 -6.7417 -0.0002 0.0007 0.0010 8.1826 19.6060 35.9450 65.3213 80.3746 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.4758 65.2747 80.3413 123.8908 140.1113 173.0653 176.7858 210.3752 222.0660 242.3134 249.3865 260.0093 275.9413 283.0305 301.5091 324.7335 357.1185 380.7067 402.5056 435.2869 440.7843 467.9683 521.8547 525.1709 635.9801 679.8456 740.4591 774.5757 787.9078 837.1509 847.8649 852.9131 874.4803 904.9610 912.9772 929.8686 938.3938 976.2686 981.4948 987.5651 1003.1596 1024.7219 1041.2813 1061.2560 1085.1100 1093.4537 1108.7319 1120.5315 1127.3346 1153.2371 1160.6850 1174.3090 1198.7623 1219.3506 1233.9467 1238.2346 1271.5912 1286.4764 1294.2897 1309.4726 1318.7760 1339.7251 1344.5218 1359.5728 1367.5633 1372.8109 1382.8231 1385.4836 1389.2022 1393.2398 1445.3345 1455.4533 1459.4846 1461.6837 1466.0511 1472.5055 1473.3287 1475.8201 1477.1399 1481.3779 1485.7112 1490.3547 2951.7361 2960.9053 2965.2337 2965.6768 2967.6773 2975.1237 2976.9956 2980.8289 2983.8042 3019.5697 3024.0313 3035.2127 3055.9041 3061.2857 3062.2348 3065.2027 3066.6996 3074.8995 3084.9588 3088.6568 3091.4871 3095.8721 3161.0168 2.8858 3.5412 4.3767 2.9877 2.3910 1.4392 1.4526 1.0688 1.9119 1.7435 1.8782 1.3942 2.8763 2.5576 2.2382 2.6269 2.8854 2.4538 1.9352 2.0449 2.8961 2.1658 2.7769 3.4536 2.8662 3.9147 6.5329 3.3540 2.9321 2.0312 1.5008 2.3958 1.3202 1.6946 1.5742 1.7003 2.0724 1.5740 1.5123 1.2992 1.4765 1.3773 1.7198 1.6240 2.4118 1.4467 1.4557 3.1095 1.4644 2.2766 2.1952 2.1074 2.7486 1.5818 1.6466 2.0943 1.7543 1.2793 1.4543 1.6579 1.3333 1.2814 1.4791 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