Gaussian 09 GINC-KIMIK2125 CBGUSER 000039651 EM64L-G09RevD.01 7-May-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 226.1692999999999 0 1 AuxInfo=1/0/N:17,18,15,16,11,12,13,14,6,8,7,9,5,10,3,2,4,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,14.3,18.1/rA:39O1NNNCCC3CC3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s6;s2;s7s8;s1s3s5;s7;s9;s3;s4s13;s11;s12s15;s4;s4;s5;s6;s6;s8;s8;s2;s11;s12;s3;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18509.inp" -scrdir="/scratch/" chk=000039651.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 000039651 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 16 14 14 14 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 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 (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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 11 11 12 12 13 13 13 14 14 15 15 16 17 17 17 18 18 18 10 5 8 24 10 13 27 14 17 18 6 10 19 7 20 21 9 11 9 22 23 12 15 25 16 26 14 28 29 30 31 16 32 33 34 35 36 37 38 39 1.2283 1.4641 1.4688 1.0202 1.3843 1.4451 1.0158 1.4589 1.4637 1.4637 1.5313 1.4955 1.0987 1.5084 1.0983 1.0974 1.4067 1.4009 1.5097 1.0972 1.096 1.4011 1.3944 1.0871 1.3947 1.0871 1.5256 1.0955 1.0934 1.0985 1.0979 1.3933 1.0861 1.0862 1.0958 1.0961 1.0957 1.0942 1.0971 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 8 10 10 13 14 14 17 2 2 2 6 6 10 5 5 5 7 7 20 6 6 9 2 2 2 9 9 22 7 7 8 1 1 3 7 7 15 9 9 16 3 3 3 14 14 28 4 4 4 13 13 30 11 11 16 12 12 15 4 4 4 34 34 35 4 4 4 37 37 38 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 8 24 24 13 27 27 17 18 18 6 10 19 10 19 19 7 20 21 20 21 21 9 11 11 9 22 23 22 23 23 8 12 12 3 5 5 15 25 25 16 26 26 14 28 29 28 29 29 13 30 31 30 31 31 16 32 32 15 33 33 34 35 36 35 36 36 37 38 39 38 39 39 109.9685 110.0195 108.5753 123.1664 119.4472 117.3778 110.5875 110.5865 110.3118 110.9831 106.4423 108.981 110.6011 110.2684 109.4748 112.2012 110.5396 109.037 108.187 109.5822 107.1631 120.286 120.0102 119.6497 113.9372 109.6447 107.6266 108.6103 109.2066 107.634 120.5581 119.511 119.8672 125.901 121.8443 112.246 120.3315 120.3231 119.3454 120.3822 120.3224 119.2954 110.1708 107.2515 106.6251 111.0692 112.899 108.5738 110.1653 111.3628 109.8019 110.0956 108.6327 106.6872 120.0531 119.9702 119.9767 120.0533 119.9597 119.987 110.5597 112.1685 110.6237 108.3628 106.5261 108.3999 111.9623 110.3023 112.5466 104.7097 109.4203 107.518 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 24 24 24 5 5 5 24 24 24 13 13 27 27 10 10 10 27 27 27 17 17 17 18 18 18 14 14 14 18 18 18 14 14 14 17 17 17 2 2 2 10 10 10 19 19 19 2 2 6 6 19 19 5 5 20 20 21 21 6 6 11 11 6 6 9 9 2 2 22 22 23 23 7 7 8 8 7 7 25 25 9 9 26 26 3 3 3 28 28 28 29 29 29 11 11 32 32 2 2 2 2 2 2 2 2 2 2 2 2 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 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 5 5 5 5 5 5 8 8 8 8 8 8 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 7 7 7 7 7 7 9 9 9 9 11 11 11 11 9 9 9 9 9 9 12 12 12 12 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 16 16 16 16 6 10 19 6 10 19 9 22 23 9 22 23 1 5 1 5 14 28 29 14 28 29 13 30 31 13 30 31 34 35 36 34 35 36 37 38 39 37 38 39 7 20 21 7 20 21 7 20 21 1 3 1 3 1 3 9 11 9 11 9 11 8 12 8 12 15 25 15 25 7 12 7 12 7 12 16 26 16 26 16 32 16 32 15 33 15 33 4 30 31 4 30 31 4 30 31 12 33 12 33 -65.3119 174.2835 56.3074 175.1429 54.7383 -63.2378 50.0824 -71.8691 171.3281 170.5041 48.5526 -68.2502 0.0004 178.938 178.9087 -2.1537 89.9977 -148.9981 -32.8429 -88.9317 32.0725 148.2277 -178.4522 59.0904 -58.8495 59.0551 -63.4023 178.6579 58.857 -62.217 176.6166 -178.49 60.436 -60.7304 -73.1766 170.6483 50.5756 164.1698 47.9947 -72.078 48.175 -72.6827 169.7599 166.0814 45.2237 -72.3337 -72.6875 166.4548 48.8974 31.7254 -147.2615 -88.9252 92.0878 149.375 -29.612 -17.6766 165.0091 104.5287 -72.7856 -138.9489 43.7368 3.8697 -179.0366 -178.8063 -1.7127 178.5361 -1.4701 1.2047 -178.8015 -19.8053 163.1114 102.7151 -74.3682 -140.1686 42.7481 1.2713 -178.7316 178.3853 -1.6176 -0.2352 179.7581 179.7709 -0.2358 -0.3043 179.7348 179.6986 -0.2624 179.2434 -57.5559 58.9335 60.5514 -176.2479 -59.7585 -61.6756 61.5251 178.0145 -0.2201 179.7409 179.7866 -0.2524 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 234 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 39 39 39 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= 11325 NPrTT= 57057 LenC2= 9680 LenP2D= 30880. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.28D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00166 0.00237 0.00410 0.00614 0.00710 0.00836 0.00882 0.00979 0.01185 0.01381 0.01435 0.01501 0.01640 0.02109 0.02115 0.02120 0.02161 0.02166 0.02168 0.02283 0.02527 0.03342 0.03568 0.04381 0.04464 0.04497 0.04918 0.05409 0.05533 0.05716 0.05924 0.06798 0.07031 0.07052 0.07162 0.07459 0.07532 0.08761 0.09239 0.09262 0.09480 0.09826 0.10015 0.12140 0.12777 0.12884 0.14885 0.15780 0.15985 0.15994 0.15999 0.16000 0.16007 0.16010 0.16052 0.16059 0.16091 0.16139 0.17623 0.18375 0.19082 0.20024 0.21957 0.22000 0.22134 0.22625 0.24072 0.24671 0.25062 0.25452 0.27501 0.27981 0.29927 0.30336 0.30822 0.32952 0.33741 0.33839 0.33922 0.33936 0.33966 0.34030 0.34081 0.34120 0.34139 0.34157 0.34163 0.34205 0.34413 0.34530 0.34796 0.35147 0.35154 0.35208 0.35262 0.35383 0.35999 0.36527 0.36804 0.38463 0.40220 0.41287 0.41807 0.44668 0.45015 0.45343 0.46066 0.46349 0.46950 0.48463 0.88055 RFO step: Lambda=-2.27904974D-08. 1 2 3 0.00179168 0.00000270 0.00000000 0.00000418 0.00000380 0.00000380 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 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 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 2.40336 2.77259 2.76952 1.94260 2.60682 2.78340 1.92871 2.79719 2.79263 2.79581 2.92432 2.91730 2.12584 2.88792 2.09316 2.09829 2.68696 2.68016 2.88577 2.12173 2.09076 2.67693 2.66561 2.07450 2.66564 2.07439 2.92733 2.08711 2.08333 2.11390 2.09241 2.67394 2.07060 2.07060 2.08759 2.11590 2.08813 2.08388 2.08732 2.11495 1.98509 1.95210 2.02866 2.13062 2.07634 2.07375 1.96402 1.97339 1.94721 1.88130 1.88257 1.95577 2.02217 1.87825 1.84562 1.93212 1.89045 1.94674 1.91337 1.89419 1.88632 2.11267 2.09172 2.07879 1.93926 1.97292 1.89906 1.87875 1.91024 1.86143 2.11115 2.08291 2.08886 2.13627 2.10971 2.03610 2.11651 2.07847 2.08820 2.11542 2.07932 2.08844 1.95329 1.91641 1.86460 1.90569 1.92642 1.89639 1.94881 1.96574 1.88363 1.89486 1.89677 1.87136 2.08631 2.09740 2.09947 2.08642 2.09724 2.09953 1.91704 1.98164 1.91118 1.88605 1.88382 1.88136 1.93134 1.90892 1.97023 1.87970 1.88196 1.88903 -1.20977 2.87807 0.85366 2.73203 0.53669 -1.48772 0.86655 -1.24793 2.97085 -3.11176 1.05695 -1.00746 0.02000 3.11159 3.08510 -0.10650 1.62791 -2.53599 -0.48253 -1.43730 0.68199 2.73545 -2.76567 1.38018 -0.68211 1.29167 -0.84567 -2.90797 0.98875 -1.12504 3.05459 -3.05480 1.11460 -0.98896 -1.00384 -3.07185 1.10717 3.04471 0.97670 -1.12747 0.88475 -1.21352 2.99585 2.99487 0.89660 -1.17722 -1.22785 2.95706 0.88325 -0.48431 2.70647 -2.59375 0.59703 1.61101 -1.48139 -0.34440 2.80010 1.74013 -1.39855 -2.48636 0.65814 0.02752 -3.13914 -3.11696 -0.00043 3.13308 -0.00845 -0.00566 3.13599 -0.25802 2.90873 1.91085 -1.20559 -2.35570 0.81105 0.00652 -3.14026 3.12337 -0.02340 0.00571 -3.13869 -3.13595 0.00284 -0.00651 3.13435 3.14029 -0.00204 3.11327 -0.99249 1.03750 0.98781 -3.11795 -1.08796 -1.09571 1.08172 3.11171 0.00038 -3.14047 -3.13840 0.00393 -0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -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 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 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 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00001 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 0.00000 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 0.00000 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 -0.00003 -0.00001 -0.00002 0.00002 -0.00001 -0.00003 -0.00005 -0.00001 -0.00005 0.00014 0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00002 -0.00001 0.00000 0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00005 0.00004 0.00034 0.00010 0.00006 0.00008 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0.00005 0.00024 0.00017 0.00022 0.00015 -0.00001 -0.00003 0.00005 0.00004 0.00005 0.00001 -0.00002 -0.00005 -0.00005 -0.00003 -0.00001 0.00000 -0.00007 -0.00006 -0.00003 -0.00001 -0.00005 -0.00002 0.00000 -0.00001 0.00003 0.00002 0.00000 0.00001 -0.00002 -0.00002 0.00138 0.00134 0.00132 0.00123 0.00119 0.00118 0.00140 0.00137 0.00135 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00002 0.00007 -0.00001 0.00002 -0.00002 0.00001 -0.00005 -0.00005 -0.00006 -0.00003 -0.00008 0.00003 0.00005 -0.00002 0.00000 -0.00001 0.00001 -0.00004 -0.00004 0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00003 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00003 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00002 -0.00007 0.00000 -0.00001 -0.00002 0.00009 0.00008 -0.00005 0.00000 0.00004 0.00006 0.00001 -0.00004 -0.00006 -0.00001 0.00001 0.00001 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00001 0.00005 -0.00003 0.00005 0.00003 0.00001 -0.00004 -0.00005 0.00008 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00007 -0.00005 -0.00001 0.00003 -0.00003 -0.00001 -0.00004 0.00006 -0.00004 0.00002 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00004 0.00003 0.00000 0.00002 0.00003 -0.00001 -0.00004 0.00001 -0.00001 0.00001 -0.00005 -0.00009 -0.00007 0.00007 0.00003 0.00006 -0.00003 -0.00006 -0.00010 -0.00014 -0.00016 -0.00021 0.00006 0.00031 -0.00036 -0.00010 -0.00071 -0.00065 -0.00070 -0.00029 -0.00024 -0.00028 0.00077 0.00073 0.00074 0.00069 0.00066 0.00067 -0.00023 -0.00026 -0.00025 -0.00008 -0.00011 -0.00011 0.00056 0.00053 0.00054 0.00041 0.00038 0.00040 -0.00002 -0.00006 -0.00006 0.00003 0.00000 -0.00001 -0.00007 -0.00010 -0.00011 0.00030 0.00006 0.00027 0.00002 0.00035 0.00011 0.00016 0.00020 0.00018 0.00022 0.00018 0.00022 -0.00024 -0.00007 -0.00028 -0.00011 0.00003 0.00008 0.00007 0.00012 0.00018 0.00001 0.00016 -0.00001 0.00023 0.00006 0.00007 0.00001 0.00024 0.00017 0.00002 0.00003 -0.00003 -0.00002 0.00002 0.00000 0.00009 0.00006 0.00011 0.00017 0.00016 0.00010 0.00016 0.00016 0.00011 0.00018 0.00017 -0.00007 -0.00005 -0.00008 -0.00006 -0.00003 -0.00004 0.00004 -0.00002 -0.00001 0.00000 0.00000 -0.00008 -0.00009 -0.00007 -0.00008 0.00006 0.00004 0.00002 -0.00001 0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00002 0.00000 -0.00006 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 0.00000 0.00003 -0.00003 0.00001 -0.00006 0.00002 0.00043 0.00018 0.00001 0.00007 -0.00001 0.00006 0.00006 -0.00001 -0.00017 0.00003 0.00010 -0.00007 0.00001 -0.00007 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00004 -0.00005 0.00001 0.00002 0.00000 -0.00001 0.00004 0.00001 -0.00005 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00017 -0.00005 0.00005 0.00015 -0.00020 -0.00012 -0.00022 0.00015 0.00003 -0.00002 0.00014 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00003 -0.00004 0.00004 -0.00003 -0.00003 0.00000 0.00005 0.00002 0.00009 -0.00014 -0.00002 0.00006 -0.00005 0.00013 0.00008 -0.00003 0.00015 -0.00006 -0.00010 -0.00012 -0.00005 -0.00009 -0.00011 -0.00004 -0.00006 -0.00052 -0.00055 -0.00061 -0.00034 -0.00049 -0.00012 0.00014 0.00000 0.00275 0.00283 0.00282 0.00222 0.00230 0.00228 -0.00075 -0.00084 -0.00080 -0.00013 -0.00022 -0.00018 0.00265 0.00251 0.00249 0.00190 0.00176 0.00173 -0.00016 -0.00025 -0.00028 -0.00008 -0.00017 -0.00020 -0.00027 -0.00036 -0.00039 -0.00023 -0.00020 -0.00036 -0.00033 -0.00026 -0.00023 0.00028 0.00025 0.00042 0.00039 0.00039 0.00036 -0.00026 -0.00010 -0.00023 -0.00007 0.00008 0.00009 0.00005 0.00006 0.00013 -0.00003 0.00015 -0.00001 0.00016 0.00000 0.00004 0.00000 0.00019 0.00015 0.00002 0.00002 0.00000 0.00001 0.00003 0.00001 0.00007 0.00005 0.00148 0.00151 0.00149 0.00133 0.00136 0.00134 0.00152 0.00154 0.00152 -0.00006 -0.00003 -0.00006 -0.00004 2.40333 2.77255 2.76956 1.94259 2.60682 2.78340 1.92871 2.79711 2.79254 2.79573 2.92424 2.91736 2.12588 2.88794 2.09315 2.09829 2.68694 2.68017 2.88575 2.12172 2.09077 2.67694 2.66560 2.07451 2.66563 2.07439 2.92735 2.08709 2.08333 2.11384 2.09240 2.67395 2.07060 2.07060 2.08759 2.11590 2.08815 2.08388 2.08733 2.11496 1.98509 1.95213 2.02863 2.13062 2.07628 2.07377 1.96446 1.97357 1.94722 1.88138 1.88256 1.95583 2.02223 1.87824 1.84544 1.93215 1.89055 1.94667 1.91338 1.89411 1.88633 2.11268 2.09171 2.07879 1.93926 1.97292 1.89906 1.87878 1.91020 1.86144 2.11117 2.08290 2.08885 2.13632 2.10972 2.03605 2.11650 2.07845 2.08823 2.11541 2.07932 2.08843 1.95346 1.91637 1.86465 1.90584 1.92622 1.89627 1.94859 1.96588 1.88367 1.89484 1.89691 1.87129 2.08630 2.09741 2.09947 2.08642 2.09724 2.09953 1.91707 1.98167 1.91115 1.88609 1.88378 1.88133 1.93134 1.90897 1.97025 1.87979 1.88182 1.88902 -1.20971 2.87803 0.85380 2.73211 0.53666 -1.48757 0.86649 -1.24803 2.97073 -3.11181 1.05686 -1.00757 0.01996 3.11153 3.08457 -0.10705 1.62730 -2.53633 -0.48302 -1.43742 0.68213 2.73545 -2.76291 1.38301 -0.67930 1.29388 -0.84337 -2.90569 0.98800 -1.12588 3.05379 -3.05492 1.11438 -0.98914 -1.00119 -3.06934 1.10965 3.04661 0.97846 -1.12573 0.88459 -1.21377 2.99557 2.99479 0.89642 -1.17741 -1.22812 2.95670 0.88286 -0.48454 2.70626 -2.59411 0.59670 1.61075 -1.48162 -0.34412 2.80035 1.74056 -1.39816 -2.48597 0.65850 0.02726 -3.13924 -3.11719 -0.00051 3.13315 -0.00836 -0.00562 3.13606 -0.25789 2.90870 1.91100 -1.20560 -2.35554 0.81105 0.00656 -3.14026 3.12356 -0.02325 0.00573 -3.13867 -3.13595 0.00284 -0.00648 3.13435 3.14036 -0.00199 3.11475 -0.99099 1.03899 0.98914 -3.11659 -1.08662 -1.09419 1.08326 3.11323 0.00033 -3.14051 -3.13846 0.00389 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000006 0.011282 0.001792 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.075316e-07 Optimization completed on the basis of negligible forces. -- 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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 11 11 12 12 13 13 13 14 14 15 15 16 17 17 17 18 18 18 10 5 8 24 10 13 27 14 17 18 6 10 19 7 20 21 9 11 9 22 23 12 15 25 16 26 14 28 29 30 31 16 32 33 34 35 36 37 38 39 1.2718 1.4672 1.4656 1.028 1.3795 1.4729 1.0206 1.4802 1.4778 1.4795 1.5475 1.5438 1.1249 1.5282 1.1077 1.1104 1.4219 1.4183 1.5271 1.1228 1.1064 1.4166 1.4106 1.0978 1.4106 1.0977 1.5491 1.1045 1.1025 1.1186 1.1073 1.415 1.0957 1.0957 1.1047 1.1197 1.105 1.1027 1.1046 1.1192 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 8 10 10 13 14 14 17 2 2 2 6 6 10 5 5 5 7 7 20 6 6 9 2 2 2 9 9 22 7 7 8 1 1 3 7 7 15 9 9 16 3 3 3 14 14 28 4 4 4 13 13 30 11 11 16 12 12 15 4 4 4 34 34 35 4 4 4 37 37 38 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 8 24 24 13 27 27 17 18 18 6 10 19 10 19 19 7 20 21 20 21 21 9 11 11 9 22 23 22 23 23 8 12 12 3 5 5 15 25 25 16 26 26 14 28 29 28 29 29 13 30 31 30 31 31 16 32 32 15 33 33 34 35 36 35 36 36 37 38 39 38 39 39 113.737 111.8473 116.2338 122.0754 118.9657 118.8171 112.5303 113.0667 111.5671 107.7907 107.8631 112.0571 115.8618 107.6159 105.746 110.7024 108.315 111.54 109.6281 108.5288 108.0782 121.0473 119.8468 119.1057 111.1115 113.0399 108.8079 107.6443 109.4489 106.6521 120.9599 119.3417 119.6829 122.3995 120.8773 116.6602 121.2669 119.0878 119.6453 121.2044 119.1364 119.6585 111.9155 109.8025 106.834 109.1883 110.3759 108.6551 111.6585 112.6284 107.9243 108.5676 108.6769 107.2213 119.5366 120.1724 120.2908 119.5428 120.1632 120.294 109.8386 113.5394 109.5028 108.0625 107.9349 107.7941 110.6577 109.3732 112.8857 107.6987 107.8286 108.2336 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 24 24 24 5 5 5 24 24 24 13 13 27 27 10 10 10 27 27 27 17 17 17 18 18 18 14 14 14 18 18 18 14 14 14 17 17 17 2 2 2 10 10 10 19 19 19 2 2 6 6 19 19 5 5 20 20 21 21 6 6 11 11 6 6 9 9 2 2 22 22 23 23 7 7 8 8 7 7 25 25 9 9 26 26 3 3 3 28 28 28 29 29 29 11 11 32 2 2 2 2 2 2 2 2 2 2 2 2 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 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 5 5 5 5 5 5 8 8 8 8 8 8 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 7 7 7 7 7 7 9 9 9 9 11 11 11 11 9 9 9 9 9 9 12 12 12 12 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 16 16 16 6 10 19 6 10 19 9 22 23 9 22 23 1 5 1 5 14 28 29 14 28 29 13 30 31 13 30 31 34 35 36 34 35 36 37 38 39 37 38 39 7 20 21 7 20 21 7 20 21 1 3 1 3 1 3 9 11 9 11 9 11 8 12 8 12 15 25 15 25 7 12 7 12 7 12 16 26 16 26 16 32 16 32 15 33 15 33 4 30 31 4 30 31 4 30 31 12 33 12 -69.3147 164.9015 48.9113 156.5339 30.7502 -85.24 49.6494 -71.501 170.2169 -178.2906 60.5589 -57.7231 1.1458 178.281 176.763 -6.1018 93.2721 -145.3015 -27.6469 -82.3514 39.075 156.7296 -158.4611 79.0785 -39.0823 74.0071 -48.4533 -166.6141 56.6513 -64.46 175.0151 -175.0269 63.8618 -56.6631 -57.5159 -176.004 63.4359 174.449 55.961 -64.5992 50.6927 -69.5297 171.6496 171.5935 51.3712 -67.4495 -70.3505 169.4271 50.6065 -27.7491 155.0692 -148.611 34.2073 92.3041 -84.8777 -19.7327 160.4339 99.7023 -80.1311 -142.458 37.7085 1.5767 -179.8595 -178.5887 -0.0249 179.5121 -0.4841 -0.3245 179.6792 -14.7833 166.6578 109.4836 -69.0753 -134.9715 46.4695 0.3736 -179.9234 178.956 -1.341 0.3272 -179.8336 -179.6766 0.1626 -0.3731 179.5848 179.9254 -0.1167 178.377 -56.8657 59.4443 56.5972 -178.6455 -62.3355 -62.7795 61.9778 178.2878 0.022 -179.9358 -179.817 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.1692999999999 AuxInfo=1/0/N:17,18,15,16,11,12,13,14,6,8,7,9,5,10,3,2,4,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,14.3,18.1/rA:39O1NNNCCC3CC3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s6;s2;s7s8;s1s3s5;s7;s9;s3;s4s13;s11;s12s15;s4;s4;s5;s6;s6;s8;s8;s2;s11;s12;s3;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.666722 0.000000 2.327884 3.544680 0.000000 4.637123 6.943290 3.716979 0.000000 2.384031 1.464137 2.391719 5.908348 0.000000 3.206619 2.468682 3.221092 6.271696 1.531324 0.000000 4.460929 2.857737 4.604043 7.774113 2.523068 1.508411 0.000000 4.120820 1.468759 4.700412 8.251656 2.402027 2.936279 2.533276 0.000000 4.795678 2.497184 5.184772 8.615244 2.832668 2.528680 1.406681 1.509733 0.000000 1.228290 2.370609 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5.550654 4.207979 4.585104 7.686667 7.711615 5.869981 6.463512 9.328174 2.857213 2.511981 3.093242 1.791856 0.000000 8.353646 6.165613 7.546019 10.837833 5.949458 4.727930 3.455385 5.464698 3.937982 7.312802 2.178066 3.437424 8.947847 9.397442 1.095714 2.183304 11.380261 11.744701 6.024866 5.085456 4.778986 5.885776 5.926236 7.183766 2.504297 4.344809 6.852378 9.249410 9.595450 9.266299 8.896710 0.000000 8.496601 5.898749 8.364624 11.849719 6.202792 5.468081 3.940028 4.723297 3.453190 7.721542 3.437377 2.177982 9.829194 10.371363 2.183339 1.095714 12.536158 12.506255 6.203430 5.926696 5.908759 4.966952 4.839360 6.788165 4.344731 2.504350 7.922030 10.312456 10.244917 10.039787 10.096700 2.520377 0.000000 6.265884 7.960788 4.946366 2.124224 7.147964 7.031616 8.466396 9.315196 9.451289 5.979470 9.008506 10.766996 3.974358 2.691260 10.379690 11.192540 1.104705 3.400747 7.822646 6.393275 6.796876 9.953645 9.891948 7.994098 8.475118 11.566754 5.069206 3.974031 4.643905 3.306072 2.300420 10.909961 12.257397 0.000000 5.932822 7.730115 5.275211 2.181574 7.215802 7.313782 8.715564 9.142756 9.494226 5.966571 9.441910 10.820145 4.311309 2.814902 10.771769 11.406643 1.119685 2.792396 8.015884 6.576298 7.346813 9.832844 9.549866 7.589853 9.083612 11.500269 5.660697 4.701556 4.683136 2.844674 2.903004 11.411069 12.460662 1.800304 0.000000 6.722163 8.819767 5.842419 2.120193 8.104532 8.272697 9.754554 10.248978 10.604437 6.742852 10.450365 11.970396 4.585161 3.408586 11.832085 12.537254 1.104990 2.667869 8.730944 7.691834 8.114745 10.812678 10.774657 8.656019 10.007450 12.683539 6.207415 4.601099 4.883657 3.905094 3.567769 12.441768 13.615790 1.786942 1.797468 0.000000 4.048751 6.688166 4.098616 2.134482 6.083963 6.893114 8.360005 8.114294 8.864943 4.540243 9.409897 10.278196 2.793894 2.721196 10.749889 11.143616 3.404824 1.102742 6.481465 6.667478 6.911499 8.404206 8.658267 6.237513 9.279369 10.796903 4.932209 3.179297 2.181928 2.969009 3.766251 11.577084 12.222164 4.236817 3.819747 3.658512 0.000000 5.666710 8.188771 5.450708 2.119689 7.587583 8.198292 9.694087 9.642979 10.304253 6.064426 10.641424 11.715127 4.055106 3.414148 12.010197 12.503945 2.660675 1.104561 8.076569 7.814039 8.162773 10.030148 10.144273 7.784070 10.397281 12.283188 6.138505 4.233357 3.777678 3.737874 4.209240 12.771630 13.589167 3.654078 3.101808 2.403620 1.782329 0.000000 4.528761 6.898272 4.766802 2.174692 6.541957 7.200728 8.621056 8.360380 9.100840 5.074230 9.656876 10.486525 3.655405 2.808072 10.969453 11.347020 2.788859 1.119181 7.192885 6.716764 7.385617 8.844886 8.732843 6.439370 9.538628 10.988749 5.556734 4.282854 3.341521 2.570185 3.724739 11.789935 12.409508 3.810083 2.672180 3.114677 1.795644 1.801727 0.000000 1.0928370 0.1459144 0.1342361 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= 213 213 213 213 213 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 11325 NPrTT= 57057 LenC2= 9604 LenP2D= 30525. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.70D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 212 212 212 212 212 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -784.128463607881 -784.108015490519 0.020448117361 -784.344255007553 -0.236239517034 -784.358746756701 -0.014491749148 -784.485508458123 -0.126761701422 -784.488498122416 -0.002989664293 -784.488988319104 -0.000490196688 -784.489014435340 -0.000026116236 -784.489019136867 -0.000004701526 -784.489028450952 -0.000009314086 -784.489028500632 -0.000000049680 -784.489028781619 -0.000000280987 -784.489028854395 -0.000000072776 -784.489028883529 -0.000000029135 -784.489028884170 -0.000000000640 -784.489028884354 -0.000000000185 -784.489028884370 -0.000000000016 -784.489028884 17 7.816904509188e+02 -4.401309760667e+03 1.547841705745e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312082141. IVT= 169588 IEndB= 169588 NGot= 4160749568 MDV= 3854212100 LenX= 3854212100 LenY= 3854162375 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.22107231e-02 -4.55868943e-01 1.36742981e+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 8 7 7 7 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 -0.028139100 0.017391539 -0.041095608 0.014537973 -0.007278567 -0.003411867 0.006137087 0.002543307 0.000212661 -0.008472444 -0.002555175 0.004352976 0.009128609 0.005064275 -0.007985216 0.003514439 -0.002077368 0.001764000 -0.006458233 0.001994408 -0.002478929 0.002327589 0.004773981 -0.007900630 -0.005311494 0.005462900 0.002474876 0.001887478 -0.017678707 0.040060190 -0.001372200 -0.004831112 0.000540108 0.002799088 0.004652795 0.000035794 0.005256569 0.000270201 0.002028064 -0.004559077 0.003463001 0.008868045 0.002872316 -0.012944125 -0.000951690 0.012764386 0.002927037 0.001011299 -0.006022438 -0.003976584 0.007993077 -0.014430880 0.006287730 0.002712891 0.000987185 -0.006195081 0.015863701 -0.004711982 0.002537014 -0.004882735 -0.003256238 -0.005291350 0.002938278 0.006652774 0.003892387 0.014507851 0.004932303 0.004628671 -0.002151350 -0.007178024 0.007665743 -0.005833426 -0.005010276 -0.004956227 -0.000163073 0.002538169 0.006561747 -0.000157541 0.005547218 -0.000587541 0.002512745 -0.008170250 -0.000051064 0.003755912 -0.003429798 0.002437228 -0.004916212 0.007731421 0.000941868 -0.012096527 -0.000110524 -0.005044228 0.004281051 0.003138622 -0.006008546 -0.000429751 0.006669078 -0.000201940 0.000008379 0.003546920 -0.004228066 0.003620618 0.003887811 -0.004373228 -0.013679066 -0.005781544 0.001638000 -0.000843118 0.003986982 0.004529095 0.002166962 -0.005342564 -0.003511810 -0.000705850 0.006913050 0.002127792 -0.012026888 0.041095608 0.008511680 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -784.513695982588 -784.513718242223 -0.000022259635 -784.513718111129 0.000000131094 -784.513718363483 -0.000000252354 -784.513718373945 -0.000000010462 -784.513718378512 -0.000000004567 -784.513718378609 -0.000000000097 -784.513718378591 0.000000000017 -784.513718379 8 7.805313996965e+02 -4.360032275111e+03 1.527892685164e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312082141. IVT= 169588 IEndB= 169588 NGot= 4160749568 MDV= 3854212100 LenX= 3854212100 LenY= 3854162375 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 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 -18.734104 -14.031359 -13.990758 -13.974095 -10.000267 -9.940634 -9.931709 -9.923855 -9.920946 -9.913449 -9.910911 -9.910820 -9.908933 -9.907251 -9.902585 -9.902292 -9.901721 -9.901136 -0.947768 -0.849598 -0.833899 -0.832140 -0.772428 -0.714930 -0.690604 -0.682599 -0.658267 -0.634811 -0.604685 -0.593544 -0.571079 -0.541452 -0.536564 -0.522111 -0.499924 -0.478236 -0.448991 -0.441971 -0.435696 -0.423633 -0.415211 -0.402148 -0.397252 -0.388479 -0.386628 -0.382464 -0.370587 -0.365590 -0.360204 -0.359368 -0.345558 -0.340805 -0.335418 -0.328539 -0.323622 -0.322228 -0.312531 -0.302406 -0.298185 -0.292001 -0.288626 -0.221814 -0.219267 -0.211973 -0.207606 -0.163775 -0.161407 -0.037206 -0.030602 -0.022755 0.042407 0.070078 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H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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|38 H 1S|2S|39 H 1S|2S 1.13251 0.85921 0.97045 0.86340 1.26219 1.06579 1.05248 0.41168 0.29125 0.37080 1.15927 0.83111 0.82345 0.77141 0.91360 1.06309 1.09356 0.09405 0.28648 0.32460 1.15916 0.83115 0.82389 0.71115 0.96286 1.01504 1.13468 0.11241 0.19518 0.40585 1.15939 0.83097 0.83211 0.72507 0.90802 0.90716 1.19511 0.08932 0.04240 0.39758 1.17433 0.81406 0.72592 0.60170 0.86580 0.86943 0.86982 0.06326 0.07301 0.13144 1.17426 0.81409 0.72323 0.65892 0.87883 0.87385 0.92387 0.15849 0.12209 0.19963 1.17439 0.81388 0.75207 0.42130 0.89001 0.90585 0.78596 -0.08310 -0.14636 0.17146 1.17428 0.81419 0.72886 0.66901 0.80481 0.90292 0.94285 0.08863 0.17074 0.22792 1.17439 0.81384 0.75507 0.41994 0.91982 0.88581 0.77779 -0.11959 -0.07378 0.19378 1.17455 0.81398 0.78862 0.26709 0.91161 0.81655 0.74723 0.10731 0.07087 0.13950 1.17438 0.81403 0.75094 0.55182 0.92151 0.90934 0.78412 0.08003 0.16511 0.25498 1.17437 0.81404 0.75044 0.55061 0.91813 0.91624 0.78310 0.06066 0.15839 0.24921 1.17431 0.81422 0.73374 0.62946 0.74704 0.97226 0.91719 0.04796 0.19449 0.15475 1.17437 0.81420 0.73525 0.61290 0.78990 0.92990 0.90130 0.02921 0.17225 0.16738 1.17441 0.81416 0.75436 0.52291 0.91654 0.91454 0.77533 0.02515 0.11833 0.22835 1.17441 0.81416 0.75466 0.52624 0.93524 0.89762 0.77274 0.15037 -0.00145 0.22130 1.17431 0.81434 0.73473 0.68360 0.91887 0.86004 0.89198 0.20910 0.14711 0.18259 1.17429 0.81434 0.73397 0.69195 0.92120 0.82454 0.92982 0.19840 0.11089 0.21377 0.50813 0.26620 0.50829 0.24104 0.51440 0.30656 0.50924 0.29194 0.51397 0.25078 0.49198 0.19511 0.51691 0.25457 0.51639 0.25460 0.49733 0.19463 0.51239 0.25602 0.51053 0.23857 0.51007 0.27133 0.51648 0.28711 0.51632 0.25757 0.51625 0.25713 0.51410 0.26207 0.50905 0.29945 0.51313 0.26386 0.51522 0.25517 0.51328 0.26655 0.50810 0.29650 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 O N N N 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 -0.279770 -0.360608 -0.351370 -0.087118 -0.188762 -0.527266 0.314556 -0.524207 0.252930 0.162699 -0.406266 -0.375206 -0.385427 -0.326672 -0.244062 -0.245290 -0.616662 -0.613167 0.225665 0.250672 0.179036 0.198820 0.235243 0.312909 0.228516 0.229015 0.308040 0.231591 0.250899 0.218607 0.196404 0.226120 0.226616 0.223824 0.191498 0.223008 0.229617 0.220168 0.195398 0.00000 -1.08957625e-02 -9.13376987e-01 4.55429594e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0277 -2.3216 1.1576 2.5943 -99.2017 -105.9429 -111.0553 7.0805 2.2617 -2.0548 6.1982 -0.5429 -5.6553 7.0805 2.2617 -2.0548 51.0306 -14.2622 -21.6348 38.9989 1.4182 -44.1956 4.1345 3.3026 -4.7392 -16.6619 -8562.2928 -1108.5238 -375.9702 -73.4521 22.7345 4.7766 13.1014 -117.3367 37.1628 -1653.1245 -1705.3879 -245.1872 8.0040 -29.2679 2.4110 0 -784.5137184 9.101E-9 1.087E-5 4.6082435,-0.4036638,-4.2045797,5.2641996,1.6815,-1.5277113 C01 [X(C14H21N3O1)] -0.0108958 -0.913377 0.4554296 @ 0.000002483 -0.000014976 -0.000003678 -0.000036089 -0.000008721 0.000009041 -0.000006470 0.000001071 0.000031959 0.000022631 0.000010953 -0.000011964 0.000007820 -0.000015977 -0.000041343 -0.000019729 0.000012422 -0.000006838 0.000010953 0.000010954 -0.000007440 0.000029363 0.000012113 0.000018206 -0.000025337 -0.000005423 0.000011926 0.000011873 0.000032896 -0.000003520 0.000016770 -0.000011138 0.000000511 0.000017173 -0.000005636 0.000004860 0.000000138 -0.000015501 -0.000011307 -0.000011707 0.000010008 0.000002142 -0.000015265 -0.000007546 0.000006383 -0.000001022 0.000014397 -0.000005895 -0.000002645 0.000002427 -0.000008650 -0.000010989 -0.000013295 -0.000004668 -0.000007086 -0.000000259 0.000020965 0.000003751 -0.000002015 0.000008325 0.000006538 0.000002065 0.000002974 -0.000005067 -0.000003526 -0.000006590 0.000000290 -0.000006892 -0.000002927 0.000009367 -0.000005203 0.000004251 -0.000003962 0.000000016 -0.000002380 -0.000000286 0.000000985 0.000003198 0.000001258 -0.000002281 -0.000009475 0.000008784 0.000001410 0.000000822 -0.000004514 -0.000004797 0.000002850 0.000006490 -0.000001059 0.000009402 -0.000005862 0.000000264 -0.000009966 0.000000498 -0.000000497 -0.000001615 0.000000359 -0.000000844 0.000004991 0.000000741 0.000002034 -0.000001446 -0.000001108 0.000003751 0.000001852 -0.000001972 0.000000455 0.000002061 0.000004488 0.000003450 -0.000008300 -0.000000331 -0.000000339 0.000001799 -0.000002329 0.000004250 -0.000000515 226.1692999999999 AuxInfo=1/0/N:17,18,15,16,11,12,13,14,6,8,7,9,5,10,3,2,4,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,14.3,18.1/rA:39O1NNNCCC3CC3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s6;s2;s7s8;s1s3s5;s7;s9;s3;s4s13;s11;s12s15;s4;s4;s5;s6;s6;s8;s8;s2;s11;s12;s3;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000039651 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C14H21N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.1692999999999 0 1 AuxInfo=1/0/N:17,18,15,16,11,12,13,14,6,8,7,9,5,10,3,2,4,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,14.3,18.1/rA:39O1NNNCCC3CC3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s6;s2;s7s8;s1s3s5;s7;s9;s3;s4s13;s11;s12s15;s4;s4;s5;s6;s6;s8;s8;s2;s11;s12;s3;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28675.inp" -scrdir="/scratch/" chk=000039651-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 000039651 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 16 14 14 14 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 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 (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| 0.000171 0.000043 0.107616 0.027658 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.233742e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1267.0944563009 222 516 222 67 67 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 39 39 39 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 0 226.1692999999999 AuxInfo=1/0/N:17,18,15,16,11,12,13,14,6,8,7,9,5,10,3,2,4,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,14.3,18.1/rA:39O1NNNCCC3CC3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s6;s2;s7s8;s1s3s5;s7;s9;s3;s4s13;s11;s12s15;s4;s4;s5;s6;s6;s8;s8;s2;s11;s12;s3;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.729029 0.000000 2.323904 3.663180 0.000000 4.673259 6.858086 3.809823 0.000000 2.452734 1.467192 2.489426 6.090874 0.000000 3.737776 2.436143 2.944871 6.423269 1.547484 0.000000 4.911480 2.810055 4.445190 7.934503 2.530259 1.528219 0.000000 4.106686 1.465567 4.913606 8.287924 2.455946 2.995854 2.566660 0.000000 5.050048 2.468216 5.207999 8.714517 2.854463 2.568763 1.421876 1.527084 0.000000 1.271803 2.434219 1.379473 4.676800 1.543767 2.619553 3.940329 3.764250 4.359924 0.000000 6.212990 4.223331 5.393030 8.754108 3.833954 2.550364 1.418279 3.858695 2.448490 5.145424 0.000000 6.425238 3.775732 6.601649 10.109622 4.257155 3.860946 2.449973 2.545801 1.416568 5.771933 2.805907 0.000000 2.848526 4.897786 1.472913 2.506629 3.879497 4.386608 5.900985 6.238724 6.646782 2.496072 6.810530 8.050166 0.000000 3.587780 5.492792 2.504458 1.480208 4.697196 4.957806 6.462043 6.898633 7.255950 3.372249 7.298970 8.644106 1.549076 0.000000 7.374474 5.102063 6.751225 10.142568 4.972301 3.857555 2.465355 4.369003 2.842284 6.388117 1.410582 2.441376 8.186904 8.679911 0.000000 7.465593 4.921883 7.272513 10.759423 5.142990 4.372378 2.844336 3.853253 2.463122 6.652588 2.441285 1.410598 8.735843 9.281948 1.414990 0.000000 5.879608 7.824525 4.931977 1.477798 7.121971 7.229756 8.695436 9.239342 9.552312 5.817517 9.389362 10.906857 3.800902 2.459927 10.762739 11.461527 0.000000 4.612824 7.093716 4.450362 1.479477 6.516239 7.142114 8.625641 8.550667 9.211999 4.999995 9.603925 10.621109 3.125861 2.468989 10.960497 11.423912 2.445428 0.000000 2.952541 2.158189 2.923161 6.664027 1.124943 2.171146 2.838734 2.682659 3.048611 2.142726 4.031249 4.320705 4.264438 5.348864 5.068743 5.187641 7.804373 7.049220 0.000000 3.811883 2.742902 2.999034 5.976924 2.167686 1.107651 2.167849 3.511192 3.152260 2.794847 2.992290 4.390641 4.283021 4.500399 4.283211 4.852967 6.611404 6.755923 3.077605 0.000000 4.215602 3.413226 2.823460 6.303821 2.211189 1.110367 2.155654 3.941698 3.385451 2.967374 2.695302 4.549987 4.208139 4.896838 4.073218 4.834001 7.110812 7.164235 2.465871 1.795304 0.000000 4.387856 2.167142 5.284573 8.778297 2.866837 3.631939 3.202480 1.122771 2.152208 4.123789 4.407731 2.884099 6.581700 7.439123 4.813944 4.191837 9.845616 8.963329 2.647192 4.349382 4.397635 0.000000 4.669356 2.101782 5.747060 8.875382 3.390415 3.881948 3.357665 1.106384 2.163607 4.532931 4.538451 2.752922 6.997388 7.512490 4.850685 4.118632 9.761741 9.050312 3.739119 4.181445 4.903440 1.787914 0.000000 2.242437 1.027982 3.822743 6.684706 2.081331 3.324926 3.835187 2.129918 3.406857 2.461155 5.249793 4.627224 4.841258 5.432751 6.113593 5.854437 7.716611 6.707270 2.644841 3.533489 4.225769 2.558894 2.469597 0.000000 6.466125 4.848798 5.260362 8.419899 4.198140 2.737154 2.174963 4.738545 3.440324 5.297182 1.097780 3.903675 6.590145 7.010950 2.174106 3.435626 8.965882 9.404550 4.422472 3.033201 2.505138 5.295066 5.474857 5.851170 0.000000 6.825721 4.138198 7.315315 10.791619 4.871385 4.740024 3.441397 2.732257 2.173910 6.344486 3.903626 1.097721 8.733103 9.347043 3.435733 2.174215 11.630223 11.184904 4.886715 5.252763 5.498394 2.871009 2.600150 4.823975 5.001391 0.000000 3.224012 3.944674 1.020629 4.315181 2.614842 2.541059 4.022450 5.021275 5.010693 2.075647 4.757725 6.342351 2.158792 2.998333 6.148993 6.832286 5.271286 5.185717 2.979639 2.651536 2.098127 5.424643 5.924605 4.339523 4.473795 7.167347 0.000000 3.808808 5.736859 2.119319 2.728421 4.557450 4.918909 6.413083 6.990287 7.271743 3.331346 7.180434 8.642974 1.104451 2.178093 8.568177 9.224102 3.959468 3.512200 4.757586 4.918142 4.498529 7.254107 7.832479 5.757225 6.837430 9.381262 2.430594 0.000000 2.456910 4.932776 2.079756 2.794018 4.086710 4.927853 6.383253 6.292263 6.931057 2.582410 7.431694 8.340920 1.102451 2.191860 8.761528 9.164934 4.231212 2.854071 4.375321 4.913606 4.885506 6.524039 6.996369 4.659207 7.339410 8.912475 2.977267 1.792809 0.000000 3.154064 4.954539 2.726676 2.171749 4.437089 4.788485 6.217790 6.392468 6.864200 3.153080 7.159733 8.240408 2.180486 1.118628 8.486912 8.967658 2.920630 2.693709 5.244038 4.210444 4.977746 7.017813 6.872862 4.810726 7.001967 8.869816 3.346341 3.093404 2.530386 0.000000 4.281751 5.744302 2.743966 2.103770 4.860393 4.767234 6.236315 7.068127 7.195573 3.778476 6.887258 8.533572 2.173518 1.107255 8.275773 9.016092 2.537604 3.393515 5.550654 4.207979 4.585104 7.686667 7.711615 5.869982 6.463511 9.328175 2.857214 2.511981 3.093242 1.791857 0.000000 8.353646 6.165612 7.546018 10.837833 5.949458 4.727930 3.455385 5.464697 3.937981 7.312802 2.178066 3.437424 8.947847 9.397441 1.095713 2.183304 11.380261 11.744701 6.024865 5.085455 4.778986 5.885776 5.926236 7.183766 2.504297 4.344808 6.852378 9.249409 9.595450 9.266299 8.896710 0.000000 8.496602 5.898749 8.364623 11.849719 6.202792 5.468080 3.940027 4.723297 3.453190 7.721542 3.437377 2.177982 9.829193 10.371363 2.183339 1.095713 12.536158 12.506255 6.203430 5.926696 5.908759 4.966952 4.839361 6.788165 4.344731 2.504350 7.922029 10.312455 10.244917 10.039787 10.096700 2.520377 0.000000 6.265884 7.960789 4.946366 2.124224 7.147965 7.031617 8.466397 9.315197 9.451289 5.979471 9.008506 10.766997 3.974359 2.691261 10.379690 11.192541 1.104705 3.400746 7.822647 6.393276 6.796876 9.953645 9.891949 7.994098 8.475119 11.566754 5.069206 3.974031 4.643905 3.306073 2.300420 10.909961 12.257398 0.000000 5.932821 7.730115 5.275210 2.181574 7.215801 7.313782 8.715564 9.142756 9.494225 5.966571 9.441909 10.820145 4.311309 2.814902 10.771768 11.406643 1.119685 2.792396 8.015883 6.576298 7.346813 9.832844 9.549865 7.589853 9.083611 11.500269 5.660696 4.701555 4.683135 2.844674 2.903004 11.411069 12.460661 1.800304 0.000000 6.722162 8.819767 5.842419 2.120193 8.104531 8.272696 9.754553 10.248978 10.604436 6.742852 10.450364 11.970395 4.585160 3.408586 11.832084 12.537254 1.104990 2.667868 8.730943 7.691834 8.114745 10.812678 10.774657 8.656018 10.007450 12.683539 6.207415 4.601099 4.883656 3.905094 3.567769 12.441767 13.615790 1.786942 1.797468 0.000000 4.048751 6.688167 4.098617 2.134482 6.083963 6.893115 8.360005 8.114294 8.864943 4.540243 9.409897 10.278197 2.793894 2.721196 10.749889 11.143617 3.404824 1.102742 6.481465 6.667478 6.911499 8.404207 8.658267 6.237514 9.279369 10.796904 4.932209 3.179296 2.181928 2.969009 3.766251 11.577084 12.222164 4.236817 3.819747 3.658511 0.000000 5.666710 8.188772 5.450708 2.119689 7.587583 8.198292 9.694087 9.642980 10.304253 6.064426 10.641424 11.715127 4.055107 3.414148 12.010197 12.503945 2.660675 1.104562 8.076569 7.814039 8.162773 10.030148 10.144273 7.784071 10.397281 12.283188 6.138505 4.233358 3.777678 3.737875 4.209240 12.771630 13.589168 3.654078 3.101808 2.403620 1.782329 0.000000 4.528760 6.898272 4.766802 2.174692 6.541957 7.200728 8.621056 8.360380 9.100840 5.074230 9.656876 10.486525 3.655406 2.808072 10.969453 11.347020 2.788860 1.119181 7.192885 6.716765 7.385617 8.844886 8.732843 6.439370 9.538628 10.988749 5.556734 4.282854 3.341520 2.570186 3.724739 11.789934 12.409509 3.810083 2.672180 3.114677 1.795644 1.801727 0.000000 C14H21N3O 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 0 226.1692999999999 AuxInfo=1/0/N:17,18,15,16,11,12,13,14,6,8,7,9,5,10,3,2,4,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,14.3,18.1/rA:39O1NNNCCC3CC3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s6;s2;s7s8;s1s3s5;s7;s9;s3;s4s13;s11;s12s15;s4;s4;s5;s6;s6;s8;s8;s2;s11;s12;s3;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0928369 0.1459144 0.1342361 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= 11325 NPrTT= 57057 LenC2= 9604 LenP2D= 30525. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.70D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 212 212 212 212 212 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -784.176654774305 -784.134093584130 0.042561190175 -784.375896307889 -0.241802723759 -784.324177788672 0.051718519217 -784.482679028853 -0.158501240181 -784.512972305561 -0.030293276708 -784.513422226208 -0.000449920647 -784.513594338819 -0.000172112610 -784.513616709773 -0.000022370954 -784.513619929759 -0.000003219986 -784.513639694354 -0.000019764595 -784.513639881571 -0.000000187216 -784.513639850743 0.000000030827 -784.513640008388 -0.000000157645 -784.513640020879 -0.000000012491 -784.513640021667 -0.000000000788 -784.513640021722 -0.000000000055 -784.513640021711 0.000000000011 -784.513640022 18 7.805317698946e+02 -4.360032750813e+03 1.527892884595e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082069. IVT= 169516 IEndB= 169516 NGot= 939524096 MDV= 632986700 LenX= 632986700 LenY= 632936975 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= 24753 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523480 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311924026. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.04D-14 1.00D-09 XBig12= 2.86D+02 7.51D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.04D-14 1.00D-09 XBig12= 8.65D+01 2.01D+00. 117 vectors produced by pass 2 Test12= 1.04D-14 1.00D-09 XBig12= 2.28D-01 5.65D-02. 117 vectors produced by pass 3 Test12= 1.04D-14 1.00D-09 XBig12= 4.44D-05 5.52D-04. 64 vectors produced by pass 4 Test12= 1.04D-14 1.00D-09 XBig12= 8.78D-09 1.11D-05. 4 vectors produced by pass 5 Test12= 1.04D-14 1.00D-09 XBig12= 1.22D-12 1.08D-07. 2 vectors produced by pass 6 Test12= 1.04D-14 1.00D-09 XBig12= 5.36D-16 2.04D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 538 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 231.416 -2.689 172.980 5.969 10.942 110.774 335.829 -2.749 340.179 14.267 40.996 188.234 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2627.400S Sun May 7 20:41:09 2017 -18.73411 -14.03135 -13.99076 -13.97408 -10.00027 -9.94063 -9.93170 -9.92385 -9.92094 -9.91345 -9.91091 -9.91081 -9.90893 -9.90725 -9.90258 -9.90229 -9.90171 -9.90113 -0.94777 -0.84960 -0.83389 -0.83214 -0.77243 -0.71493 -0.69060 -0.68260 -0.65826 -0.63481 -0.60468 -0.59354 -0.57108 -0.54145 -0.53656 -0.52211 -0.49992 -0.47823 -0.44899 -0.44197 -0.43569 -0.42363 -0.41521 -0.40215 -0.39725 -0.38848 -0.38662 -0.38246 -0.37059 -0.36559 -0.36020 -0.35937 -0.34556 -0.34080 -0.33542 -0.32854 -0.32362 -0.32223 -0.31253 -0.30240 -0.29819 -0.29200 -0.28862 -0.22181 -0.21926 -0.21197 -0.20761 -0.16377 -0.16142 -0.03720 -0.03060 -0.02276 0.04241 0.07008 0.08344 0.08994 0.09598 0.09903 0.10450 0.11186 0.11370 0.12043 0.12164 0.12585 0.13560 0.13988 0.14158 0.14685 0.15179 0.15378 0.15683 0.16215 0.16895 0.17888 0.18265 0.18537 0.19301 0.19394 0.20069 0.20677 0.20992 0.21646 0.22135 0.22468 0.23243 0.24646 0.25385 0.25516 0.26288 0.27122 0.27650 0.29052 0.29410 0.30118 0.30894 0.31132 0.31550 0.32543 0.33655 0.34254 0.34462 0.34736 0.35302 0.36137 0.36513 0.36882 0.37398 0.38528 0.38950 0.39270 0.40119 0.40791 0.41314 0.41671 0.42133 0.42611 0.42920 0.43347 0.44437 0.45439 0.46471 0.48569 0.49704 0.50696 0.52256 0.53298 0.54457 0.56120 0.57068 0.58457 0.59698 0.62709 0.63666 0.63843 0.65388 0.68100 0.69253 0.70115 0.74096 0.76558 0.77751 0.80060 0.81248 0.81856 0.84045 0.84518 0.85676 0.88211 0.89780 0.90476 0.92459 0.92857 0.93418 0.94349 0.95182 0.97538 0.98676 1.00491 1.00867 1.02093 1.04077 1.06278 1.06441 1.07506 1.09050 1.10337 1.11381 1.12017 1.13048 1.13631 1.16520 1.18548 1.21402 1.22364 1.24020 1.26302 1.28345 1.30499 1.33071 1.39514 1.43084 1.45992 1.47128 1.53030 1.54484 1.69975 22.32039 22.47497 22.50236 22.54218 22.56278 22.58256 22.59376 22.61442 22.62477 22.63755 22.67489 22.70475 22.71070 22.79501 31.49307 31.52027 31.52504 41.56113 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 O N N N 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 -0.279764 -0.360630 -0.351352 -0.087033 -0.188640 -0.527336 0.314311 -0.524137 0.253150 0.162680 -0.406148 -0.375254 -0.385388 -0.326667 -0.244077 -0.245241 -0.616624 -0.613208 0.225645 0.250694 0.179036 0.198778 0.235207 0.312881 0.228466 0.229034 0.308037 0.231574 0.250891 0.218584 0.196398 0.226117 0.226580 0.223806 0.191481 0.222991 0.229595 0.220179 0.195385 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 O N N N C C C C C C C C C C C C C C -0.279764 -0.047750 -0.043316 -0.087033 0.037005 -0.097605 0.314311 -0.090152 0.253150 0.162680 -0.177682 -0.146220 0.097077 0.088316 -0.017960 -0.018661 0.021655 0.031950 0.00000 8.29980380e-03 9.58829248e-01 3.49539911e-01 2.31416476e+02 -2.68854293e+00 1.72980179e+02 5.96932192e+00 1.09423062e+01 1.10773594e+02 -13.5861 -4.7971 -0.6605 -0.0006 -0.0004 0.0001 14.3204 22.0448 28.6969 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.7026 21.6032 28.5643 50.6245 71.4213 97.0508 111.2580 138.2707 179.2215 196.1676 214.4144 228.3426 257.2195 262.5648 275.4835 308.8598 345.3273 362.1983 407.8117 427.8470 430.5566 447.6093 454.0647 500.6811 520.0474 565.1635 579.1485 591.4771 628.7768 689.1553 714.2366 731.3428 742.3018 753.7987 804.8082 820.6191 844.4984 865.5075 903.0133 916.7045 944.7302 983.4888 992.5582 1018.3184 1024.5168 1033.7179 1037.1512 1052.9599 1069.7122 1074.6748 1089.1905 1090.2365 1113.3448 1139.6985 1166.7098 1172.9777 1182.0963 1195.3572 1200.9122 1214.0678 1230.6379 1241.5762 1246.3929 1255.1792 1267.6664 1292.6748 1302.1788 1305.7916 1323.1491 1335.2502 1354.4634 1380.2941 1387.3422 1419.4357 1434.6389 1440.1222 1441.4967 1442.9245 1449.8910 1461.3649 1465.9915 1467.8432 1475.8617 1479.4737 1487.0721 1490.3981 1498.9582 1592.1482 1607.3460 1616.6533 2799.2594 2818.1450 2855.7990 2866.2461 2881.4319 2955.2376 3013.8428 3015.4367 3017.9917 3020.0148 3023.2209 3032.9622 3076.0584 3089.0549 3096.8128 3109.1239 3113.2805 3135.9319 3158.6631 3463.5291 3557.4976 3.0181 3.7989 4.0767 4.9415 4.2416 2.2165 3.4998 3.3678 2.5924 2.4135 1.1224 1.4952 2.6378 2.7515 3.4343 5.2917 2.4712 3.5342 2.8631 2.5802 2.5973 3.1816 3.5618 3.6720 3.7661 1.3920 3.1177 4.1837 2.0182 2.5853 3.1839 2.2045 2.5460 1.4561 1.9180 4.3351 2.9340 1.3380 2.9398 2.2824 1.6117 1.3209 1.9690 2.7498 2.5412 1.5843 2.3491 2.8944 2.5148 1.9387 1.3554 2.6508 1.7786 1.5170 2.1090 1.0689 1.6878 1.2901 2.2917 1.2123 2.2147 2.0634 1.3730 1.6183 2.3946 1.6335 1.4149 1.1637 1.4335 1.3612 1.6505 1.3233 5.0981 1.1408 1.3064 1.9567 1.1541 1.3065 1.1104 1.0594 1.1789 1.0581 1.0533 1.0924 1.0589 2.2686 1.9180 6.7430 6.9766 6.4446 1.0785 1.0711 1.0567 1.0599 1.0651 1.0603 1.0857 1.0894 1.0734 1.0992 1.0603 1.0738 1.1010 1.1013 1.1031 1.0867 1.0892 1.0924 1.1004 1.0752 1.0773 0.0003 0.0010 0.0020 0.0075 0.0127 0.0123 0.0255 0.0379 0.0491 0.0547 0.0304 0.0459 0.1028 0.1118 0.1536 0.2974 0.1736 0.2732 0.2806 0.2783 0.2837 0.3756 0.4327 0.5423 0.6001 0.2620 0.6161 0.8624 0.4701 0.7234 0.9570 0.6947 0.8266 0.4875 0.7319 1.7200 1.2329 0.5905 1.4124 1.1301 0.8475 0.7528 1.1429 1.6800 1.5716 0.9975 1.4888 1.8908 1.6955 1.3192 0.9474 1.8564 1.2989 1.1610 1.6914 0.8665 1.3896 1.0861 1.9473 1.0528 1.9762 1.8740 1.2567 1.5022 2.2672 1.6083 1.4136 1.1690 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