Gaussian 09 GINC-KIMIK2154 CBGUSER 000005411 EM64L-G09RevD.01 14-Apr-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 240.17269999999985 0 1 AuxInfo=1/0/N:11,18,19,7,5,15,16,13,14,6,9,10,12,8,17,3,4,2,1/E:(2,3)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,13.3,14.3,15.3,18.1/rA:43OO1NNCCCC3CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s3;s4;s1s9;s7;;s8;s8;s12s13;s12s14;s1s2s12;s4;s4;s5;s5;s6;s6;s7;s7;s3;s9;s9;s10;s10;s11;s11;s11;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4611.inp" -scrdir="/scratch/" chk=000005411.chk nprocshared=12 mem=21GB #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 000005411 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 16 18 18 18 19 19 19 10 17 17 6 8 26 9 18 19 6 7 20 21 22 23 11 24 25 13 14 10 27 28 29 30 31 32 33 15 16 17 15 34 16 35 36 37 38 39 40 41 42 43 1.4316 1.3682 1.2381 1.443 1.3862 1.0142 1.4552 1.4649 1.465 1.5264 1.5308 1.0977 1.0976 1.0967 1.0966 1.521 1.096 1.0962 1.4071 1.4072 1.5202 1.0979 1.0985 1.0966 1.0942 1.0946 1.0945 1.0946 1.3948 1.3948 1.4544 1.3949 1.0878 1.3949 1.0867 1.0864 1.0869 1.0958 1.0961 1.0958 1.0943 1.097 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 10 6 6 8 9 9 18 6 6 6 7 7 20 3 3 3 5 5 22 5 5 5 11 11 24 3 3 13 4 4 4 10 10 27 1 1 1 9 9 29 7 7 7 31 31 32 15 15 16 8 8 15 8 8 16 12 12 13 12 12 14 1 1 2 4 4 4 38 38 39 4 4 4 41 41 42 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 17 8 26 26 18 19 19 7 20 21 20 21 21 5 22 23 22 23 23 11 24 25 24 25 25 13 14 14 10 27 28 27 28 28 9 29 30 29 30 30 31 32 33 32 33 33 16 17 17 15 34 34 16 35 35 13 36 36 14 37 37 2 12 12 38 39 40 39 40 40 41 42 43 42 43 43 116.8739 123.7342 118.7649 117.4978 110.7223 110.7244 110.1711 112.6663 109.2282 109.515 109.3236 109.5065 106.4059 110.7667 110.0388 110.1408 108.5547 109.0375 108.2442 111.4088 109.771 109.8236 109.3883 109.0755 107.2785 120.8441 120.8724 118.2835 110.6796 110.2588 111.9605 108.2806 109.6056 105.8859 108.7498 109.1028 106.7483 110.6131 112.0453 109.4667 111.0226 110.2406 110.978 108.0815 108.3186 108.0942 120.0046 120.002 119.9935 120.857 120.07 119.0729 120.8596 121.621 117.5193 120.0004 122.5572 117.4424 119.9948 121.1587 118.8464 123.985 111.5753 124.4397 110.5298 112.1423 110.6193 108.3814 106.5416 108.4299 111.9086 110.302 112.4761 104.809 109.3789 107.602 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 10 10 8 8 8 26 26 26 6 6 26 26 18 18 18 19 19 19 9 9 9 19 19 19 9 9 9 18 18 18 7 7 7 20 20 20 21 21 21 6 6 6 20 20 20 21 21 21 5 5 5 24 24 24 25 25 25 3 3 14 14 3 3 13 13 4 4 4 27 27 27 28 28 28 16 16 17 17 15 15 17 17 15 15 16 16 8 8 34 34 8 8 35 35 1 1 1 1 1 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 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 10 10 10 17 17 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 18 18 18 18 18 18 19 19 19 19 19 19 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 10 10 10 10 10 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 16 16 16 16 9 29 30 2 12 5 22 23 5 22 23 13 14 13 14 10 27 28 10 27 28 38 39 40 38 39 40 41 42 43 41 42 43 3 22 23 3 22 23 3 22 23 11 24 25 11 24 25 11 24 25 31 32 33 31 32 33 31 32 33 15 34 15 34 16 35 16 35 1 29 30 1 29 30 1 29 30 13 36 13 36 14 37 14 37 1 2 1 2 12 36 12 36 12 37 12 37 179.9963 -59.2722 58.9262 0.0 -179.9375 177.4544 57.4175 -61.8387 -3.208 -123.2449 117.4988 -179.9244 0.0047 0.7303 -179.3406 -178.2312 -58.4492 59.1592 59.2675 179.0494 -63.3421 58.8163 -62.2426 176.5737 -178.3606 60.5805 -60.6032 -72.3257 171.4093 51.277 164.8524 48.5874 -71.5449 -178.0927 -57.1728 60.5478 -56.3944 64.5255 -177.7539 59.7716 -179.3085 -61.5879 177.3084 -61.3701 56.3454 55.6642 176.9856 -65.2989 -60.5511 60.7703 178.4858 -60.406 179.852 60.1228 178.0498 58.3078 -61.4214 60.9936 -58.7485 -178.4776 179.9328 -0.0565 0.0018 -179.9874 -179.9232 0.1759 0.0077 -179.8932 179.2612 59.4645 -62.978 58.2991 -61.4975 176.0599 -56.768 -176.5646 60.9928 0.0003 179.9702 -179.934 0.0359 0.0092 179.9909 179.9435 -0.0748 -0.1163 179.9466 179.9494 0.0123 -0.0058 -179.9773 179.9836 0.0121 -0.0133 -179.9954 179.8916 -0.0905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 226 258 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 43 43 43 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= 13203 NPrTT= 66174 LenC2= 9903 LenP2D= 30961. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 5.22D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 226 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00099 0.00343 0.00390 0.00435 0.00490 0.00743 0.00846 0.01021 0.01122 0.01371 0.01421 0.01868 0.01901 0.01965 0.02021 0.02068 0.02085 0.02109 0.02125 0.02156 0.02157 0.02158 0.02470 0.03577 0.03588 0.04437 0.04527 0.04868 0.04877 0.05460 0.05565 0.05595 0.05614 0.05681 0.05769 0.06283 0.07046 0.07057 0.07458 0.07512 0.08299 0.08368 0.09225 0.09236 0.11171 0.12171 0.12219 0.12678 0.12745 0.13408 0.14748 0.15958 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16013 0.16022 0.16023 0.16129 0.16356 0.17812 0.18810 0.21835 0.21893 0.21921 0.21954 0.22015 0.22131 0.22938 0.23884 0.24110 0.24441 0.25016 0.25060 0.25205 0.28127 0.29386 0.29820 0.30542 0.30731 0.33717 0.33865 0.33939 0.33964 0.33976 0.34004 0.34049 0.34065 0.34106 0.34117 0.34126 0.34141 0.34165 0.34232 0.34283 0.34287 0.34322 0.34356 0.34496 0.35060 0.35143 0.35203 0.35241 0.36303 0.36546 0.37622 0.39288 0.39674 0.40720 0.41721 0.41912 0.44915 0.45174 0.45303 0.46502 0.47451 0.48667 0.49386 0.86716 RFO step: Lambda=-8.79862367D-08. 1 2 3 0.00146197 0.00000176 0.00000000 0.00000107 0.00000011 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 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 2.80781 2.66164 2.38114 2.77334 2.62195 1.92783 2.79972 2.79072 2.79325 2.91227 2.92022 2.09682 2.09705 2.10000 2.10035 2.91690 2.09503 2.09505 2.70646 2.70402 2.89858 2.08878 2.11528 2.08663 2.08670 2.09041 2.08808 2.09046 2.69095 2.68440 2.79248 2.64582 2.07403 2.65102 2.06728 2.06671 2.07014 2.08695 2.11709 2.08810 2.08439 2.08728 2.11734 2.01826 2.17357 2.04943 2.06018 1.96125 1.97785 1.94944 1.96224 1.90860 1.90927 1.90727 1.90667 1.86738 1.93456 1.92150 1.92296 1.90897 1.90941 1.86510 1.96531 1.90683 1.90675 1.91206 1.91222 1.85753 2.09266 2.12360 2.06693 1.94304 1.89015 1.96487 1.88654 1.90639 1.86976 1.84716 1.91133 1.89804 1.93621 1.97814 1.89175 1.93830 1.94258 1.93829 1.88103 1.87996 1.88100 2.07020 2.14331 2.06967 2.10873 2.08203 2.09243 2.09784 2.09780 2.08754 2.10599 2.07713 2.10006 2.11667 2.06298 2.10353 2.12847 1.95894 2.19578 1.91591 1.98173 1.91129 1.88648 1.88431 1.88142 1.93022 1.90951 1.97189 1.87766 1.88568 1.88601 2.98532 -1.20975 0.85456 -0.01359 3.12873 3.13002 1.01556 -1.03718 -0.01482 -2.12927 2.10117 -3.14129 -0.00023 0.00356 -3.13856 -2.77016 -0.69847 1.36555 1.28267 -2.92882 -0.86481 0.98888 -1.12471 3.05470 -3.04900 1.12060 -0.98318 -1.01091 -3.07611 1.10523 3.03579 0.97059 -1.13125 3.14031 -1.02104 1.01636 -1.02106 1.10077 3.13818 1.01880 3.14063 -1.10516 3.13844 -1.01602 1.00958 1.01587 -3.13859 -1.11299 -1.02174 1.10698 3.13258 -1.04739 3.13997 1.04421 3.11003 1.01421 -1.08155 1.07837 -1.01745 -3.11321 3.14070 -0.00070 -0.00038 3.14141 -3.13990 0.00156 0.00116 -3.14055 3.08644 1.01475 -1.11814 1.01258 -1.05911 3.09119 -1.01614 -3.08783 1.06247 0.00057 3.14145 -3.13918 0.00170 0.00022 -3.14092 3.14006 -0.00108 -0.00950 3.13285 3.13393 -0.00691 -0.00049 -3.14136 3.14091 0.00004 -0.00110 3.14003 3.14062 -0.00144 0.00010 0.00007 0.00001 0.00003 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00007 -0.00003 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 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-0.00022 -0.00026 -0.00128 -0.00138 -0.00133 -0.00138 -0.00148 -0.00143 0.00022 0.00024 0.00025 0.00021 0.00023 0.00024 0.00025 0.00027 0.00028 0.00062 0.00064 0.00059 0.00063 0.00066 0.00060 0.00056 0.00059 0.00054 -0.00023 -0.00026 -0.00027 -0.00025 -0.00028 -0.00029 -0.00022 -0.00025 -0.00025 0.00008 0.00010 0.00009 0.00011 -0.00007 -0.00007 -0.00008 -0.00008 0.00080 0.00081 0.00081 0.00090 0.00091 0.00090 0.00076 0.00077 0.00076 -0.00004 -0.00008 -0.00009 -0.00013 0.00005 0.00004 0.00010 0.00009 0.00054 0.00018 0.00048 0.00013 -0.00004 0.00000 -0.00005 -0.00001 0.00000 0.00002 0.00001 0.00003 0.00027 0.00018 -0.00001 0.00007 0.00002 0.00000 -0.00010 -0.00006 -0.00005 -0.00002 0.00003 0.00001 -0.00001 -0.00002 -0.00004 0.00000 -0.00001 -0.00001 0.00001 0.00004 -0.00006 0.00003 0.00000 -0.00004 -0.00003 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00012 -0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00001 0.00002 0.00001 0.00008 0.00006 -0.00006 0.00000 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0.00026 0.00024 0.00029 0.00032 0.00031 -0.00001 0.00002 0.00002 -0.00004 -0.00001 -0.00002 -0.00005 -0.00002 -0.00003 -0.00002 0.00004 -0.00006 0.00001 -0.00010 -0.00011 -0.00006 -0.00008 -0.00039 -0.00017 -0.00020 -0.00047 -0.00025 -0.00029 -0.00048 -0.00026 -0.00029 -0.00006 -0.00005 -0.00008 -0.00008 -0.00007 -0.00001 -0.00004 0.00001 0.00069 0.00095 0.00067 0.00092 0.00012 0.00012 0.00005 0.00005 0.00012 0.00007 0.00014 0.00009 0.00018 0.00006 0.00009 0.00011 -0.00005 0.00000 0.00000 0.00002 -0.00002 -0.00005 0.00001 -0.00001 -0.00003 -0.00002 -0.00003 -0.00004 0.00000 -0.00001 0.00004 0.00005 -0.00006 -0.00003 -0.00004 -0.00004 -0.00004 -0.00001 -0.00001 -0.00001 0.00006 0.00005 -0.00024 -0.00010 -0.00001 -0.00011 -0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00004 0.00000 -0.00004 0.00000 0.00018 0.00009 -0.00015 0.00006 -0.00002 -0.00008 0.00016 0.00000 0.00001 0.00001 -0.00005 0.00002 0.00002 0.00000 -0.00003 -0.00004 0.00006 0.00001 0.00001 0.00005 0.00000 -0.00006 0.00002 0.00001 -0.00003 -0.00003 -0.00001 0.00004 -0.00008 -0.00004 -0.00001 0.00013 -0.00009 0.00010 0.00007 -0.00024 0.00008 0.00004 0.00008 -0.00004 0.00004 0.00001 0.00000 -0.00003 -0.00003 0.00001 0.00005 -0.00005 0.00000 -0.00002 -0.00016 0.00017 -0.00001 -0.00013 0.00015 -0.00003 -0.00020 0.00023 -0.00003 -0.00021 0.00024 0.00010 -0.00001 -0.00009 -0.00003 0.00011 -0.00008 -0.00005 0.00003 0.00001 0.00011 0.00003 -0.00007 -0.00002 -0.00001 -0.00003 -0.00356 -0.00360 -0.00374 0.00036 0.00027 -0.00015 -0.00020 -0.00017 0.00056 0.00051 0.00054 0.00046 0.00049 -0.00026 -0.00023 0.00073 0.00082 0.00092 0.00060 0.00068 0.00078 -0.00054 -0.00053 -0.00056 -0.00053 -0.00052 -0.00055 -0.00216 -0.00222 -0.00215 -0.00221 -0.00227 -0.00220 0.00051 0.00051 0.00056 0.00045 0.00045 0.00050 0.00048 0.00048 0.00053 0.00082 0.00089 0.00082 0.00085 0.00092 0.00085 0.00085 0.00091 0.00084 -0.00024 -0.00024 -0.00025 -0.00029 -0.00029 -0.00030 -0.00027 -0.00027 -0.00028 0.00006 0.00014 0.00003 0.00012 -0.00017 -0.00019 -0.00014 -0.00016 0.00042 0.00065 0.00061 0.00043 0.00066 0.00062 0.00028 0.00051 0.00047 -0.00009 -0.00013 -0.00017 -0.00021 -0.00001 0.00002 0.00006 0.00010 0.00123 0.00112 0.00115 0.00105 0.00008 0.00012 0.00000 0.00004 0.00013 0.00009 0.00015 0.00012 2.80799 2.66170 2.38123 2.77345 2.62190 1.92783 2.79972 2.79075 2.79323 2.91221 2.92023 2.09681 2.09702 2.09999 2.10032 2.91687 2.09503 2.09504 2.70650 2.70407 2.89852 2.08875 2.11524 2.08660 2.08666 2.09040 2.08807 2.09045 2.69100 2.68445 2.79223 2.64571 2.07402 2.65091 2.06726 2.06672 2.07015 2.08694 2.11707 2.08806 2.08439 2.08724 2.11734 2.01844 2.17366 2.04928 2.06025 1.96123 1.97777 1.94960 1.96223 1.90861 1.90928 1.90722 1.90669 1.86739 1.93456 1.92146 1.92291 1.90903 1.90942 1.86512 1.96537 1.90683 1.90669 1.91208 1.91223 1.85750 2.09263 2.12359 2.06697 1.94295 1.89012 1.96485 1.88667 1.90630 1.86986 1.84723 1.91109 1.89812 1.93625 1.97823 1.89171 1.93835 1.94258 1.93829 1.88100 1.87993 1.88100 2.07025 2.14325 2.06968 2.10871 2.08187 2.09260 2.09783 2.09767 2.08769 2.10597 2.07692 2.10030 2.11664 2.06277 2.10377 2.12857 1.95893 2.19568 1.91588 1.98184 1.91121 1.88643 1.88435 1.88143 1.93033 1.90954 1.97182 1.87764 1.88566 1.88598 2.98176 -1.21335 0.85082 -0.01322 3.12899 3.12987 1.01536 -1.03735 -0.01425 -2.12876 2.10171 -3.14083 0.00026 0.00331 -3.13879 -2.76943 -0.69765 1.36647 1.28326 -2.92814 -0.86403 0.98833 -1.12525 3.05414 -3.04953 1.12007 -0.98373 -1.01308 -3.07834 1.10308 3.03358 0.96832 -1.13345 3.14082 -1.02053 1.01692 -1.02061 1.10122 3.13868 1.01927 3.14110 -1.10463 3.13927 -1.01513 1.01040 1.01672 -3.13768 -1.11215 -1.02089 1.10790 3.13343 -1.04763 3.13974 1.04396 3.10974 1.01392 -1.08185 1.07810 -1.01772 -3.11349 3.14076 -0.00055 -0.00034 3.14153 -3.14007 0.00138 0.00103 -3.14071 3.08686 1.01539 -1.11753 1.01301 -1.05846 3.09180 -1.01586 -3.08733 1.06293 0.00048 3.14132 -3.13935 0.00149 0.00021 -3.14090 3.14012 -0.00099 -0.00827 3.13397 3.13508 -0.00586 -0.00041 -3.14124 3.14091 0.00007 -0.00097 3.14012 3.14077 -0.00132 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000097 0.000013 0.007530 0.001462 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.741160e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 16 18 18 18 19 19 19 10 17 17 6 8 26 9 18 19 6 7 20 21 22 23 11 24 25 13 14 10 27 28 29 30 31 32 33 15 16 17 15 34 16 35 36 37 38 39 40 41 42 43 1.4858 1.4085 1.26 1.4676 1.3875 1.0202 1.4815 1.4768 1.4781 1.5411 1.5453 1.1096 1.1097 1.1113 1.1115 1.5436 1.1086 1.1087 1.4322 1.4309 1.5339 1.1053 1.1194 1.1042 1.1042 1.1062 1.105 1.1062 1.424 1.4205 1.4777 1.4001 1.0975 1.4029 1.094 1.0937 1.0955 1.1044 1.1203 1.105 1.103 1.1045 1.1204 -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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 10 6 6 8 9 9 18 6 6 6 7 7 20 3 3 3 5 5 22 5 5 5 11 11 24 3 3 13 4 4 4 10 10 27 1 1 1 9 9 29 7 7 7 31 31 32 15 15 16 8 8 15 8 8 16 12 12 13 12 12 14 1 1 2 4 4 4 38 38 39 4 4 4 41 41 42 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 17 8 26 26 18 19 19 7 20 21 20 21 21 5 22 23 22 23 23 11 24 25 24 25 25 13 14 14 10 27 28 27 28 28 9 29 30 29 30 30 31 32 33 32 33 33 16 17 17 15 34 34 16 35 35 13 36 36 14 37 37 2 12 12 38 39 40 39 40 40 41 42 43 42 43 43 115.6376 124.5362 117.4237 118.0398 112.3714 113.3225 111.6949 112.4278 109.3548 109.3932 109.2786 109.2439 106.9928 110.8422 110.0936 110.1773 109.376 109.4012 106.8624 112.6042 109.2534 109.2485 109.5532 109.562 106.4289 119.9005 121.6732 118.4263 111.3278 108.2977 112.5785 108.0908 109.2282 107.1291 105.8344 109.5112 108.7496 110.9364 113.3393 108.3893 111.0566 111.3014 111.0561 107.7753 107.7139 107.7731 118.614 122.8024 118.5835 120.8211 119.2915 119.8874 120.1974 120.1953 119.6073 120.6646 119.0107 120.3247 121.2765 118.2003 120.5232 121.9524 112.2389 125.8087 109.7734 113.5448 109.5086 108.0873 107.9633 107.7977 110.5935 109.4071 112.9811 107.5822 108.0414 108.0603 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 17 10 10 8 8 8 26 26 26 6 6 26 26 18 18 18 19 19 19 9 9 9 19 19 19 9 9 9 18 18 18 7 7 7 20 20 20 21 21 21 6 6 6 20 20 20 21 21 21 5 5 5 24 24 24 25 25 25 3 3 14 14 3 3 13 13 4 4 4 27 27 27 28 28 28 16 16 17 17 15 15 17 17 15 15 16 16 8 8 34 34 8 8 35 1 1 1 1 1 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 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 10 10 10 17 17 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 18 18 18 18 18 18 19 19 19 19 19 19 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 10 10 10 10 10 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 16 16 16 9 29 30 2 12 5 22 23 5 22 23 13 14 13 14 10 27 28 10 27 28 38 39 40 38 39 40 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179.9105 179.9441 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.17269999999985 AuxInfo=1/0/N:11,18,19,7,5,15,16,13,14,6,9,10,12,8,17,3,4,2,1/E:(2,3)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,13.3,14.3,15.3,18.1/rA:43OO1NNCCCC3CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s3;s4;s1s9;s7;;s8;s8;s12s13;s12s14;s1s2s12;s4;s4;s5;s5;s6;s6;s7;s7;s3;s9;s9;s10;s10;s11;s11;s11;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.301899 0.000000 6.287751 6.436366 0.000000 3.688375 5.085338 9.868795 0.000000 8.710172 8.644347 2.444185 12.310384 0.000000 7.385345 7.158663 1.443043 11.039579 1.526351 0.000000 9.927387 9.594444 3.812063 13.580558 1.530817 2.544406 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11.784396 8.676927 3.101120 2.564634 1.791057 0.000000 11.584311 11.473849 5.211205 15.226720 2.838089 4.269229 2.198458 6.553303 13.772455 13.043797 1.106199 9.367411 7.546952 7.196841 8.882242 8.588683 10.824083 15.986948 15.916229 2.612909 3.167910 4.454869 4.801827 3.107828 2.546302 5.047212 13.468374 13.580774 13.313302 13.392574 0.000000 12.308323 11.922473 5.985078 16.017099 3.532490 4.759794 2.200616 7.256228 14.578064 13.739054 1.104965 9.988078 8.420691 7.643972 9.693650 9.031424 11.410435 16.888989 16.578800 3.813652 3.814262 4.918277 4.917652 2.525623 2.526934 6.038365 14.391938 14.358456 14.032474 13.958305 1.786318 0.000000 11.592340 11.489452 5.210571 15.217014 2.836662 4.270162 2.198471 6.557110 13.750611 13.055983 1.106226 9.376714 7.548976 7.205891 8.887337 8.599929 10.835658 16.006659 15.776089 3.161797 2.613609 4.801786 4.459826 2.547358 3.107969 5.040003 13.548981 13.428071 13.457570 13.302571 1.786637 1.786315 0.000000 4.825462 5.853871 2.672125 8.109126 4.912942 4.139657 6.413549 2.189485 6.632815 6.283726 7.401125 3.447191 1.097528 3.454417 2.167091 3.916206 4.711878 8.717351 8.892618 4.835731 4.834792 4.636790 4.638370 6.742627 6.742624 2.392485 6.274348 6.355554 6.773774 6.832160 7.394823 8.427733 7.392692 0.000000 5.826277 4.955757 2.719837 9.540375 4.172733 2.641017 4.864090 2.195183 8.226274 7.098788 6.379959 3.445999 3.457331 1.093958 3.925170 2.163602 4.655333 10.653165 9.979645 4.695469 4.707241 2.414441 2.434894 4.753260 4.737438 3.731655 8.273013 8.186827 7.332495 7.179852 6.765512 7.009806 6.776111 4.367527 0.000000 2.422405 4.028601 4.606747 5.626429 7.065077 5.954484 8.458511 3.455596 4.150749 3.826799 9.626327 2.175862 2.168553 3.924869 1.093657 3.434645 2.769694 6.326811 6.433906 7.086253 7.092129 6.218767 6.227267 8.649386 8.642954 4.705739 3.865232 3.972470 4.384089 4.463792 9.685394 10.589092 9.689316 2.499199 5.018741 0.000000 4.048870 2.562992 4.630693 7.526569 6.574089 5.035112 7.361941 3.454115 6.376030 5.041148 8.870742 2.165332 3.913951 2.174650 3.431277 1.095470 2.665964 8.783285 7.854336 6.989501 7.004706 4.806760 4.827555 7.219558 7.200784 5.498934 6.611368 6.491457 5.194595 4.971624 9.216327 9.508260 9.230437 5.011470 2.499719 4.328309 0.000000 4.832034 6.630760 10.664867 2.122263 13.116762 11.967954 14.491454 9.454190 2.687134 3.956974 15.669372 7.129683 8.246149 9.536438 7.011599 8.479798 6.153726 1.104365 3.399033 13.026778 13.177108 12.051521 12.215603 14.693323 14.557468 10.735339 2.306777 3.292865 3.989317 4.670601 15.637689 16.628881 15.763129 8.414453 10.549691 6.101681 8.792679 0.000000 5.159450 6.998227 10.966393 2.181241 13.419978 12.286109 14.808634 9.767434 2.812270 4.292204 15.974119 7.469422 8.534972 9.878981 7.313728 8.833533 6.506322 1.120315 2.796066 13.435825 13.349231 12.507710 12.416293 14.913640 14.989124 11.012147 2.915811 2.831394 4.716792 4.714934 16.031398 16.942574 15.958485 8.669189 10.901449 6.376689 9.160697 1.800824 0.000000 5.760550 7.224750 11.948109 2.119377 14.423050 13.201414 15.755386 10.678162 3.407570 4.568517 16.991316 8.153723 9.539500 10.611991 8.231810 9.443264 6.989300 1.104976 2.666021 14.426005 14.465303 13.291086 13.335138 15.864485 15.826718 12.092062 3.575514 3.898303 4.623749 4.920501 17.036947 17.922967 17.070480 9.800204 11.580815 7.389739 9.606896 1.786978 1.798009 0.000000 4.112378 4.671457 10.335847 2.132701 12.753175 11.371968 13.907914 8.979973 2.727718 2.782780 15.279433 6.218535 8.162964 8.547088 6.790070 7.239920 4.854468 3.403609 1.103010 13.007024 12.818339 11.456797 11.242513 13.799750 13.971488 10.723275 3.768620 2.992651 3.187993 2.220969 15.532231 16.099460 15.375629 8.746060 9.360384 6.312646 7.130130 4.232963 3.824121 3.654520 0.000000 5.427101 6.291645 11.774312 2.118926 14.228263 12.890999 15.446017 10.435108 3.417306 4.041713 16.780062 7.711917 9.489858 10.115446 8.117176 8.832115 6.376487 2.659044 1.104541 14.407477 14.271770 12.982267 12.832213 15.394296 15.516951 12.076738 4.214208 3.746955 4.254060 3.819942 16.973706 17.638339 16.859465 9.953856 10.979011 7.480359 8.785534 3.650740 3.103494 2.399951 1.781204 0.000000 4.721655 5.889169 10.737201 2.175655 13.168409 11.894632 14.422393 9.452079 2.813469 3.638845 15.705387 6.907784 8.456302 9.260920 7.152385 8.078581 5.742823 2.793071 1.120448 13.396127 13.098145 12.121634 11.792314 14.335442 14.604591 10.976805 3.738085 2.583311 4.295109 3.374118 15.938750 16.588034 15.689381 8.846906 10.164030 6.477870 8.169989 3.814127 2.680407 3.115960 1.799317 1.800766 0.000000 1.5260717 0.0831508 0.0797519 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= 217 219 219 219 219 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 13203 NPrTT= 66174 LenC2= 9778 LenP2D= 30533. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 5.78D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 217 217 217 217 217 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -844.399918028534 -844.444569234257 -0.044651205722 -844.669081106490 -0.224511872234 -843.771433510080 0.897647596410 -844.722159780111 -0.950726270030 -844.810251976652 -0.088092196542 -844.812039462554 -0.001787485902 -844.812214718496 -0.000175255942 -844.812261768013 -0.000047049517 -844.812267906484 -0.000006138471 -844.812236344869 0.000031561615 -844.812236397144 -0.000000052275 -844.812236597626 -0.000000200482 -844.812236667712 -0.000000070087 -844.812236702436 -0.000000034724 -844.812236703323 -0.000000000886 -844.812236703425 -0.000000000102 -844.812236703426 0.000000000000 -844.812236703 18 8.417247090423e+02 -4.644636277201e+03 1.619922173855e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411478153. IVT= 192852 IEndB= 192852 NGot= 2818572288 MDV= 2413919976 LenX= 2413919976 LenY= 2413862891 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.47844433e+00 1.43950681e+00 -4.35972170e-01 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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004317453 0.026595980 0.001155227 0.015489425 -0.030908714 0.001303370 0.012558356 0.006256886 0.000256911 0.008787979 -0.003399394 0.003722527 0.000876355 -0.001733222 0.000196453 -0.006275156 0.002681735 0.000135522 0.003099678 0.003073021 -0.000110640 -0.016300918 0.003243705 -0.000606438 -0.012079648 -0.000818310 0.009241791 0.013693709 -0.007505605 -0.000133540 -0.005196914 -0.001472603 -0.000311563 0.014277246 -0.000827690 0.000502777 0.007616492 0.009875099 -0.000201153 -0.000217321 -0.017367079 0.000463724 -0.014185864 0.021807530 -0.001117028 -0.012936678 -0.005983382 -0.000137696 -0.017470291 0.003351615 -0.000492398 0.003672605 -0.000686517 0.010132930 0.012149710 -0.010171107 0.003929791 -0.000259221 0.004160069 0.006598300 -0.000636607 0.004107680 -0.006702814 0.000307807 -0.007208653 0.005956528 -0.000221319 -0.007816479 -0.006126802 0.000807681 -0.005536198 -0.005574850 0.001642537 -0.005540432 0.005392404 -0.002156764 0.004673924 -0.000172604 0.000685882 0.002511216 0.005720616 -0.003952364 0.006034301 -0.013634405 0.004375389 -0.004677473 0.003183452 0.004814313 -0.005922334 -0.002823737 -0.000763306 0.004672225 0.005484740 -0.007231744 -0.002114471 0.000236038 -0.001459204 0.004916822 -0.005266564 -0.002470883 0.006294605 -0.000254869 -0.005758863 -0.001026573 -0.000185020 0.006622218 -0.001809441 0.000245247 0.005200840 -0.004163563 0.000290475 -0.003477477 0.003207396 0.004330701 -0.000724904 0.009462598 -0.011671314 0.005216807 -0.002604694 -0.000671750 -0.004785110 -0.004130952 0.000072546 0.005663772 0.002400205 0.001102530 -0.004680794 0.004098276 -0.013459414 0.030908714 0.007423885 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -844.826521520264 -844.826828628423 -0.000307108159 -844.826827042276 0.000001586147 -844.826829592079 -0.000002549803 -844.826971512049 -0.000141919969 -844.826971350412 0.000000161637 -844.826971743553 -0.000000393141 -844.826971826720 -0.000000083167 -844.826971863435 -0.000000036715 -844.826971864158 -0.000000000723 -844.826971864227 -0.000000000069 -844.826971864257 -0.000000000030 -844.826971864 12 8.405267600185e+02 -4.597320110805e+03 1.597085812723e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411478153. IVT= 192852 IEndB= 192852 NGot= 2818572288 MDV= 2413919976 LenX= 2413919976 LenY= 2413862891 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.784969 -18.735376 -14.021870 -13.987820 -10.006003 -9.954128 -9.941349 -9.936843 -9.916081 -9.911168 -9.907564 -9.906360 -9.906204 -9.904761 -9.903812 -9.903398 -9.902151 -9.899543 -9.892327 -0.982935 -0.905510 -0.865225 -0.832483 -0.769914 -0.732021 -0.694888 -0.679835 -0.671971 -0.649090 -0.632707 -0.596935 -0.588300 -0.560259 -0.540993 -0.532882 -0.515766 -0.499847 -0.480935 -0.452999 -0.443599 -0.441109 -0.430525 -0.407255 -0.404039 -0.393909 -0.393550 -0.392699 -0.388819 -0.380573 -0.373436 -0.368356 -0.359474 -0.349149 -0.346079 -0.342151 -0.337827 -0.329469 -0.320147 -0.317466 -0.313199 -0.307898 -0.304485 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H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13238 0.85930 0.94700 0.90541 0.97955 1.17125 1.26715 0.18901 0.37676 0.47158 1.13252 0.85918 0.97303 0.85942 1.28713 1.05916 1.03195 0.43544 0.24240 0.39258 1.15906 0.83124 0.81207 0.73706 0.94829 0.96431 1.21310 0.10275 0.16320 0.48962 1.15939 0.83098 0.83199 0.72261 0.89253 1.00494 1.11327 0.07418 0.17534 0.28426 1.17429 0.81421 0.72225 0.63635 0.85780 0.87859 0.92273 0.06136 0.15627 0.20108 1.17431 0.81427 0.73128 0.62858 0.80942 0.87418 0.95116 0.04335 0.11093 0.20125 1.17430 0.81430 0.72433 0.60768 0.84942 0.88049 0.92260 0.04113 0.13789 0.18619 1.17444 0.81410 0.77185 0.29570 0.85107 0.94058 0.76833 -0.08322 -0.19073 0.18546 1.17434 0.81418 0.73295 0.62597 0.79082 0.89495 0.94604 0.03493 0.11810 0.22866 1.17443 0.81412 0.74983 0.60686 0.67622 0.92392 0.97874 0.02089 0.09313 0.22140 1.17426 0.81437 0.72473 0.68671 0.88162 0.90129 0.91862 0.16173 0.19899 0.22470 1.17428 0.81396 0.74707 0.46380 0.88480 0.91474 0.83346 -0.06406 -0.23673 0.24545 1.17431 0.81413 0.74308 0.53961 0.90926 0.91441 0.81222 0.08041 0.15816 0.27604 1.17430 0.81412 0.74396 0.53867 0.93384 0.89702 0.81081 0.08189 0.08658 0.28285 1.17441 0.81399 0.75481 0.55818 0.94130 0.92849 0.73197 0.08514 0.10858 0.22686 1.17441 0.81395 0.75324 0.57869 0.91902 0.95521 0.72580 0.05276 0.16718 0.22233 1.17461 0.81384 0.80234 0.23590 0.88705 0.82593 0.73728 0.06686 0.10141 0.17764 1.17431 0.81434 0.73486 0.68162 0.90290 0.83602 0.93212 0.19281 0.13107 0.21239 1.17430 0.81435 0.73404 0.68960 0.92668 0.90375 0.84430 0.20875 0.17875 0.13980 0.51222 0.28258 0.51227 0.28354 0.51321 0.27239 0.51318 0.27246 0.51350 0.28789 0.51348 0.28791 0.49862 0.20213 0.51460 0.26451 0.50995 0.29755 0.51186 0.25047 0.51388 0.25800 0.51060 0.27862 0.51090 0.26772 0.51060 0.27886 0.51539 0.26869 0.51752 0.23983 0.51282 0.22390 0.51108 0.22547 0.51382 0.25864 0.50909 0.30370 0.51314 0.26506 0.51509 0.25601 0.51309 0.26395 0.50814 0.30420 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.299401 -0.272810 -0.420704 -0.089486 -0.424937 -0.338726 -0.338347 0.472417 -0.360947 -0.259530 -0.687010 0.223238 -0.421636 -0.364040 -0.323745 -0.362598 0.177137 -0.612442 -0.614303 0.205193 0.204191 0.214402 0.214362 0.198611 0.198603 0.299252 0.220883 0.192500 0.237671 0.228119 0.210782 0.221384 0.210546 0.215915 0.242650 0.263278 0.263457 0.227543 0.187210 0.221801 0.228902 0.222964 0.187654 0.00000 -1.65929150e+00 1.41925277e+00 -3.57110293e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.2175 3.6074 -0.9077 5.6236 -80.3615 -115.9387 -118.9889 6.4204 -4.8200 1.4726 24.7348 -10.8423 -13.8925 6.4204 -4.8200 1.4726 -33.8965 11.5259 4.0259 -21.0690 34.6689 -32.6169 7.0927 -5.7710 0.4876 9.0297 -15103.7166 -937.8271 -247.2207 153.0915 -138.8394 11.7444 9.3464 75.7977 0.1492 -2879.0828 -2836.5811 -193.5586 48.0885 26.7049 -7.6978 0 -844.8269719 6.389E-9 2.366E-5 18.3897496,-8.0610037,-10.3287459,4.7733904,-3.5835691,1.0948336 C01 [X(C15H24N2O2)] -1.6592915 1.4192528 -0.3571103 @ -0.000049976 0.000076742 0.000053780 -0.000008457 -0.000013245 -0.000016272 0.000048156 -0.000003131 -0.000018750 0.000017304 0.000009941 -0.000014644 0.000022911 -0.000006831 -0.000005717 -0.000046351 -0.000020046 -0.000000832 -0.000019369 0.000002060 -0.000003262 -0.000019651 0.000017970 0.000005685 -0.000001506 0.000003342 -0.000005614 0.000124964 -0.000024487 -0.000028181 0.000013346 -0.000008827 -0.000001519 0.000068450 -0.000048932 0.000005666 0.000051159 -0.000000729 -0.000001652 0.000039720 -0.000022391 -0.000002229 -0.000032755 0.000037672 -0.000015743 -0.000058866 -0.000009169 0.000004266 -0.000097103 -0.000007949 -0.000028726 -0.000009846 -0.000015587 -0.000000072 -0.000025535 0.000013800 0.000025174 -0.000001463 -0.000007554 0.000000370 -0.000003483 -0.000001409 0.000012646 0.000000119 0.000007674 -0.000006278 0.000004136 0.000013589 0.000007123 0.000001973 0.000000447 0.000006524 0.000002271 0.000004869 -0.000002419 -0.000010468 -0.000002352 0.000012810 -0.000002233 -0.000003936 -0.000005080 0.000010081 -0.000004351 0.000005609 -0.000008611 0.000017650 -0.000010058 -0.000018311 0.000004321 0.000010633 -0.000005734 -0.000005427 -0.000002007 0.000002034 0.000002927 0.000002746 -0.000001613 -0.000001492 0.000009819 -0.000017670 -0.000007541 0.000004716 -0.000002179 0.000010395 0.000002665 0.000008542 -0.000012232 0.000007347 0.000017491 0.000004332 -0.000005476 0.000002653 0.000000981 -0.000000743 0.000004346 -0.000001526 0.000014673 -0.000012186 0.000002579 0.000003647 0.000027815 -0.000008184 -0.000000374 -0.000003597 0.000004980 -0.000020698 -0.000010508 0.000001055 0.000000446 240.17269999999985 AuxInfo=1/0/N:11,18,19,7,5,15,16,13,14,6,9,10,12,8,17,3,4,2,1/E:(2,3)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,13.3,14.3,15.3,18.1/rA:43OO1NNCCCC3CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s3;s4;s1s9;s7;;s8;s8;s12s13;s12s14;s1s2s12;s4;s4;s5;s5;s6;s6;s7;s7;s3;s9;s9;s10;s10;s11;s11;s11;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000005411 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C15H24N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.17269999999985 0 1 AuxInfo=1/0/N:11,18,19,7,5,15,16,13,14,6,9,10,12,8,17,3,4,2,1/E:(2,3)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,13.3,14.3,15.3,18.1/rA:43OO1NNCCCC3CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s3;s4;s1s9;s7;;s8;s8;s12s13;s12s14;s1s2s12;s4;s4;s5;s5;s6;s6;s7;s7;s3;s9;s9;s10;s10;s11;s11;s11;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1335.inp" -scrdir="/scratch/" chk=000005411-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000005411 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000125 0.000024 0.032630 0.007664 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.202402e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1314.8805461582 238 552 238 72 72 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 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.17269999999985 AuxInfo=1/0/N:11,18,19,7,5,15,16,13,14,6,9,10,12,8,17,3,4,2,1/E:(2,3)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,13.3,14.3,15.3,18.1/rA:43OO1NNCCCC3CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s3;s4;s1s9;s7;;s8;s8;s12s13;s12s14;s1s2s12;s4;s4;s5;s5;s6;s6;s7;s7;s3;s9;s9;s10;s10;s11;s11;s11;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.334518 0.000000 6.420632 6.519814 0.000000 3.745475 5.152046 10.074018 0.000000 8.880142 8.770833 2.477547 12.549867 0.000000 7.550407 7.274437 1.467591 11.268687 1.541104 0.000000 10.115439 9.739584 3.857128 13.832472 1.545313 2.565183 0.000000 5.070346 5.153900 1.387476 8.761787 3.811410 2.527394 5.078777 0.000000 2.409177 4.218976 8.619599 1.481548 11.096633 9.841290 12.400864 7.324325 0.000000 1.485830 2.731666 7.889428 2.490129 10.338596 8.979691 11.541161 6.527424 1.533861 0.000000 11.438483 11.203570 5.047395 15.118204 2.569864 3.943843 1.543559 6.368440 13.666069 12.889110 0.000000 2.396435 2.439298 4.247486 6.137067 6.637075 5.233141 7.788167 2.860159 4.789656 3.760959 9.163222 0.000000 4.184392 4.891473 2.440786 7.715325 4.897065 3.822312 6.296720 1.432197 6.246183 5.669851 7.460486 2.453913 0.000000 4.857046 4.305763 2.461199 8.596266 4.483666 2.970838 5.449689 1.430908 7.243205 6.196540 6.898963 2.460709 2.459629 0.000000 2.784291 3.720401 3.722532 6.356751 6.200040 4.989368 7.530917 2.462981 4.899800 4.269788 8.769849 1.423988 1.400105 2.831261 0.000000 3.707607 2.903358 3.733151 7.390991 5.880145 4.373303 6.842315 2.456591 6.108950 4.938055 8.300407 1.420523 2.818678 1.402859 2.446037 0.000000 1.408481 1.260044 5.724592 4.921156 8.099985 6.670689 9.210207 4.337128 3.716315 2.449998 10.611013 1.477715 3.823647 3.793258 2.547804 2.492014 0.000000 4.833295 6.504919 10.906894 1.476788 13.378751 12.184051 14.730569 9.657170 2.457922 3.782941 15.945155 7.210094 8.486258 9.658396 7.200235 8.539303 6.130221 0.000000 4.420522 5.423446 10.710980 1.478124 13.162802 11.838433 14.390731 9.380698 2.472617 3.109714 15.713758 6.693923 8.428250 9.096543 7.065060 7.841479 5.403555 2.445324 0.000000 9.014421 9.067278 2.717819 12.629534 1.109589 2.177069 2.179774 4.047664 11.175123 10.480164 2.798140 6.862507 4.962787 4.876573 6.298643 6.230639 8.326572 13.376854 13.354513 0.000000 9.023743 9.084360 2.717448 12.617198 1.109711 2.177657 2.179415 4.053329 11.147782 10.494062 2.800312 6.873663 4.966581 4.887469 6.305723 6.243552 8.339772 13.400333 13.186385 1.783916 0.000000 7.618185 7.135698 2.123525 11.352846 2.178598 1.111274 2.796674 2.843642 9.965563 8.999694 4.233207 5.271549 4.186329 2.939827 5.212724 4.280199 6.644945 12.307331 11.963675 2.527442 3.095135 0.000000 7.630117 7.157040 2.124718 11.340239 2.179062 1.111459 2.795008 2.852792 9.936120 9.016616 4.234186 5.286526 4.192710 2.957182 5.222724 4.298440 6.661760 12.334353 11.776453 3.095069 2.530252 1.785171 0.000000 10.172149 9.649901 4.148465 13.887856 2.178744 2.792531 1.108643 5.245132 12.473225 11.567091 2.181081 7.821334 6.524827 5.439695 7.684304 6.792269 9.201080 14.851965 14.337078 3.093641 2.528849 3.123523 2.562367 0.000000 10.161358 9.630294 4.147230 13.896645 2.178688 2.789540 1.108651 5.238577 12.495320 11.551807 2.181201 7.808701 6.520421 5.426515 7.676521 6.776916 9.186091 14.828899 14.488564 2.531571 3.093382 2.561021 3.115810 1.775792 0.000000 6.777276 7.180395 1.020165 10.307615 2.542685 2.138613 4.071677 2.072823 8.833468 8.262680 5.008845 4.802459 2.603434 3.367885 3.997484 4.527868 6.266336 11.023941 11.005791 2.530881 2.520220 2.879151 2.872330 4.496959 4.502662 0.000000 2.601174 4.659726 8.418045 2.108322 10.885016 9.700322 12.238615 7.178694 1.105335 2.151148 13.448470 4.846314 6.005887 7.249140 4.729546 6.220466 3.974436 2.546843 3.399222 10.856181 10.955902 9.805333 9.917220 12.407989 12.318488 8.546788 0.000000 2.625936 4.539049 8.414350 2.172881 10.872247 9.665931 12.201724 7.166220 1.119358 2.176367 13.429886 4.806826 6.043590 7.185412 4.766705 6.138702 3.909976 2.911288 2.706086 11.005273 10.816402 9.911839 9.702982 12.228113 12.392703 8.574218 1.789844 0.000000 2.126704 2.835664 8.263913 2.748293 10.679218 9.299239 11.839909 6.901751 2.186869 1.104198 13.206941 4.134467 6.122969 6.484029 4.749349 5.197804 2.798829 3.978099 3.527149 10.761128 10.937357 9.191859 9.398251 11.914995 11.751270 8.677087 2.503362 3.103865 0.000000 2.117018 2.542131 8.225449 2.830128 10.630150 9.222247 11.760874 6.850847 2.216774 1.104231 13.151104 4.037706 6.132841 6.361656 4.757119 5.040902 2.639262 4.264442 2.893109 10.878755 10.766205 9.259582 9.127396 11.684093 11.784397 8.676927 3.101120 2.564634 1.791056 0.000000 11.584311 11.473848 5.211205 15.226720 2.838089 4.269229 2.198458 6.553303 13.772454 13.043796 1.106200 9.367411 7.546952 7.196840 8.882243 8.588683 10.824083 15.986948 15.916229 2.612909 3.167910 4.454869 4.801827 3.107828 2.546302 5.047212 13.468374 13.580773 13.313301 13.392574 0.000000 12.308323 11.922473 5.985078 16.017100 3.532490 4.759794 2.200616 7.256229 14.578064 13.739054 1.104966 9.988078 8.420692 7.643972 9.693650 9.031424 11.410436 16.888990 16.578800 3.813653 3.814263 4.918277 4.917652 2.525623 2.526934 6.038365 14.391938 14.358456 14.032475 13.958305 1.786318 0.000000 11.592341 11.489452 5.210572 15.217015 2.836662 4.270162 2.198471 6.557111 13.750611 13.055983 1.106225 9.376715 7.548976 7.205891 8.887338 8.599929 10.835659 16.006660 15.776089 3.161798 2.613609 4.801786 4.459826 2.547358 3.107969 5.040003 13.548982 13.428071 13.457570 13.302572 1.786637 1.786315 0.000000 4.825463 5.853871 2.672125 8.109126 4.912943 4.139657 6.413549 2.189486 6.632814 6.283726 7.401125 3.447191 1.097529 3.454418 2.167092 3.916206 4.711879 8.717352 8.892618 4.835731 4.834792 4.636791 4.638371 6.742628 6.742625 2.392485 6.274348 6.355554 6.773774 6.832161 7.394823 8.427734 7.392692 0.000000 5.826277 4.955757 2.719838 9.540375 4.172733 2.641018 4.864090 2.195183 8.226274 7.098787 6.379958 3.446000 3.457331 1.093958 3.925171 2.163602 4.655334 10.653165 9.979645 4.695469 4.707241 2.414442 2.434894 4.753260 4.737438 3.731655 8.273013 8.186827 7.332495 7.179853 6.765511 7.009806 6.776111 4.367527 0.000000 2.422405 4.028601 4.606747 5.626429 7.065077 5.954484 8.458511 3.455597 4.150749 3.826799 9.626327 2.175862 2.168552 3.924870 1.093657 3.434645 2.769694 6.326812 6.433906 7.086253 7.092129 6.218768 6.227267 8.649387 8.642955 4.705739 3.865232 3.972470 4.384088 4.463792 9.685394 10.589092 9.689317 2.499199 5.018741 0.000000 4.048870 2.562991 4.630693 7.526568 6.574089 5.035113 7.361942 3.454115 6.376029 5.041147 8.870742 2.165331 3.913950 2.174650 3.431277 1.095470 2.665964 8.783285 7.854335 6.989501 7.004707 4.806760 4.827555 7.219559 7.200784 5.498934 6.611367 6.491457 5.194594 4.971624 9.216327 9.508260 9.230437 5.011470 2.499719 4.328308 0.000000 4.832034 6.630760 10.664867 2.122264 13.116763 11.967954 14.491454 9.454191 2.687134 3.956974 15.669372 7.129683 8.246149 9.536439 7.011599 8.479799 6.153726 1.104365 3.399033 13.026778 13.177108 12.051521 12.215603 14.693323 14.557468 10.735339 2.306777 3.292865 3.989317 4.670601 15.637689 16.628881 15.763129 8.414453 10.549691 6.101681 8.792679 0.000000 5.159451 6.998228 10.966394 2.181242 13.419979 12.286109 14.808635 9.767435 2.812271 4.292206 15.974119 7.469423 8.534972 9.878982 7.313728 8.833534 6.506323 1.120315 2.796066 13.435825 13.349232 12.507711 12.416294 14.913641 14.989125 11.012148 2.915812 2.831395 4.716793 4.714934 16.031399 16.942575 15.958486 8.669190 10.901450 6.376689 9.160697 1.800824 0.000000 5.760550 7.224750 11.948109 2.119377 14.423051 13.201414 15.755386 10.678162 3.407571 4.568518 16.991315 8.153723 9.539499 10.611991 8.231810 9.443265 6.989299 1.104976 2.666021 14.426005 14.465303 13.291087 13.335138 15.864485 15.826718 12.092062 3.575514 3.898303 4.623749 4.920501 17.036947 17.922968 17.070480 9.800204 11.580816 7.389739 9.606896 1.786978 1.798009 0.000000 4.112377 4.671457 10.335846 2.132701 12.753175 11.371968 13.907914 8.979972 2.727717 2.782780 15.279432 6.218534 8.162963 8.547088 6.790069 7.239920 4.854467 3.403609 1.103011 13.007023 12.818339 11.456797 11.242513 13.799750 13.971488 10.723275 3.768620 2.992651 3.187992 2.220968 15.532230 16.099460 15.375629 8.746060 9.360384 6.312645 7.130129 4.232963 3.824121 3.654520 0.000000 5.427101 6.291646 11.774312 2.118926 14.228264 12.891000 15.446017 10.435108 3.417306 4.041714 16.780062 7.711918 9.489858 10.115447 8.117176 8.832115 6.376487 2.659044 1.104541 14.407477 14.271770 12.982268 12.832213 15.394296 15.516951 12.076739 4.214208 3.746955 4.254060 3.819942 16.973706 17.638339 16.859466 9.953856 10.979011 7.480359 8.785534 3.650740 3.103494 2.399951 1.781204 0.000000 4.721655 5.889170 10.737201 2.175655 13.168409 11.894632 14.422392 9.452079 2.813469 3.638845 15.705386 6.907784 8.456301 9.260920 7.152385 8.078582 5.742823 2.793071 1.120448 13.396126 13.098145 12.121634 11.792314 14.335443 14.604591 10.976805 3.738085 2.583311 4.295109 3.374118 15.938750 16.588034 15.689381 8.846905 10.164030 6.477870 8.169989 3.814127 2.680407 3.115960 1.799318 1.800767 0.000000 C15H24N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.17269999999985 AuxInfo=1/0/N:11,18,19,7,5,15,16,13,14,6,9,10,12,8,17,3,4,2,1/E:(2,3)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,13.3,14.3,15.3,18.1/rA:43OO1NNCCCC3CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s3;s4;s1s9;s7;;s8;s8;s12s13;s12s14;s1s2s12;s4;s4;s5;s5;s6;s6;s7;s7;s3;s9;s9;s10;s10;s11;s11;s11;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5260716 0.0831508 0.0797519 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= 13203 NPrTT= 66174 LenC2= 9778 LenP2D= 30533. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 5.78D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 217 217 217 217 217 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -844.435834927021 -844.444063904022 -0.008228977001 -844.662298261522 -0.218234357500 -843.907486530707 0.754811730814 -844.762889324530 -0.855402793823 -844.823775332709 -0.060886008179 -844.826539770201 -0.002764437491 -844.826768277967 -0.000228507766 -844.826813489204 -0.000045211238 -844.826821915069 -0.000008425865 -844.826966660427 -0.000144745358 -844.826968546347 -0.000001885920 -844.826967657216 0.000000889131 -844.826968805468 -0.000001148252 -844.826968863100 -0.000000057632 -844.826968863994 -0.000000000894 -844.826968864080 -0.000000000086 -844.826968864089 -0.000000000009 -844.826968864 18 8.405267630895e+02 -4.597320067746e+03 1.597085789634e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 191824 IEndB= 191824 NGot= 402653184 MDV= 402534883 LenX= 402534883 LenY= 402477798 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 402652512 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 620000000 NMat= 132 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 130 vectors produced by pass 0 Test12= 1.20D-14 1.00D-09 XBig12= 6.27D+02 2.07D+01. AX will form 130 AO Fock derivatives at one time. 130 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 2.08D+02 3.11D+00. 130 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 6.81D-01 9.24D-02. 129 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 1.99D-04 1.17D-03. 65 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 1.97D-08 1.54D-05. 5 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 1.65D-12 1.33D-07. 2 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 6.58D-16 2.37D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 591 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 324.873 12.324 173.953 -3.248 0.135 115.209 482.861 47.588 352.851 -9.950 -3.853 186.100 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3271.100S 2017-04-14T04:30:23.000+02:00 -18.78497 -18.73538 -14.02187 -13.98782 -10.00600 -9.95413 -9.94135 -9.93684 -9.91608 -9.91117 -9.90756 -9.90636 -9.90620 -9.90476 -9.90381 -9.90340 -9.90215 -9.89954 -9.89233 -0.98294 -0.90551 -0.86522 -0.83248 -0.76991 -0.73202 -0.69489 -0.67983 -0.67197 -0.64909 -0.63271 -0.59694 -0.58830 -0.56026 -0.54099 -0.53288 -0.51577 -0.49985 -0.48093 -0.45300 -0.44360 -0.44111 -0.43053 -0.40725 -0.40404 -0.39391 -0.39355 -0.39270 -0.38882 -0.38057 -0.37344 -0.36836 -0.35947 -0.34915 -0.34608 -0.34215 -0.33783 -0.32947 -0.32015 -0.31747 -0.31320 -0.30790 -0.30449 -0.30173 -0.29724 -0.29478 -0.28098 -0.25824 -0.23675 -0.22400 -0.20799 -0.17451 -0.15819 -0.05984 -0.03313 0.02782 0.05007 0.05370 0.07590 0.07810 0.09161 0.09976 0.10293 0.10491 0.11053 0.12027 0.12141 0.12251 0.13150 0.13939 0.13996 0.14149 0.14491 0.15757 0.15887 0.16220 0.16829 0.17065 0.17660 0.17829 0.17968 0.18013 0.18744 0.19519 0.19933 0.20125 0.20876 0.22067 0.22284 0.22439 0.22900 0.23407 0.23767 0.24333 0.25466 0.25940 0.26546 0.27118 0.27431 0.27789 0.28665 0.29132 0.29328 0.29594 0.30611 0.31106 0.32014 0.32103 0.32699 0.33005 0.33890 0.34562 0.35273 0.35932 0.36405 0.36730 0.36945 0.37817 0.38038 0.38428 0.39019 0.39525 0.39796 0.41020 0.42321 0.42682 0.43233 0.44522 0.45205 0.45955 0.46849 0.47785 0.48109 0.48444 0.50370 0.51426 0.52687 0.53107 0.54948 0.57066 0.62418 0.63072 0.63487 0.64230 0.66461 0.67529 0.69684 0.72350 0.73942 0.74706 0.79162 0.80194 0.82138 0.83434 0.84118 0.86214 0.87698 0.88058 0.89661 0.90659 0.92412 0.93551 0.93845 0.95415 0.96267 0.96482 0.97291 0.99582 1.00694 1.01936 1.02955 1.04214 1.04849 1.05930 1.06242 1.07081 1.08311 1.08622 1.10914 1.11120 1.12175 1.12878 1.13142 1.15000 1.16048 1.17226 1.19391 1.21877 1.23486 1.25800 1.28308 1.30917 1.34584 1.39136 1.41286 1.47790 1.49580 1.53290 1.69386 1.78378 22.28944 22.49353 22.49922 22.50718 22.55940 22.57563 22.57885 22.59307 22.59612 22.63024 22.63972 22.65419 22.67952 22.73655 22.79101 31.52021 31.53450 41.53605 41.57914 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.299402 -0.272809 -0.420703 -0.089492 -0.424932 -0.338722 -0.338345 0.472411 -0.360948 -0.259533 -0.687008 0.223242 -0.421640 -0.364038 -0.323747 -0.362598 0.177134 -0.612421 -0.614317 0.205191 0.204189 0.214401 0.214360 0.198610 0.198602 0.299252 0.220885 0.192505 0.237674 0.228117 0.210781 0.221383 0.210546 0.215916 0.242652 0.263279 0.263457 0.227539 0.187205 0.221796 0.228907 0.222967 0.187657 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N C C C C C C C C C C C C C C C -0.299402 -0.272809 -0.121451 -0.089492 -0.015552 0.090039 0.058867 0.472411 0.052442 0.206258 -0.044298 0.223242 -0.205724 -0.121387 -0.060468 -0.099142 0.177134 0.024119 0.025214 0.00000 -1.65384481e+00 -1.42358798e+00 3.64915404e-01 3.24872645e+02 1.23237513e+01 1.73953360e+02 -3.24752928e+00 1.34507845e-01 1.15208594e+02 -3.6517 -0.0407 -0.0011 0.0016 3.9500 14.9537 18.5638 33.6277 34.7152 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.7929 33.2415 33.9245 36.3041 60.7296 67.0187 76.3691 83.6336 95.4870 118.6799 137.2162 148.9257 163.2823 173.9885 216.5605 224.8088 225.2674 249.2392 265.5234 278.7624 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