Gaussian 09 GINC-KIMIK2035 CBGUSER 000201409 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 254.17609999999985 0 1 AuxInfo=1/0/N:19,20,9,10,11,12,13,14,15,16,7,8,17,18,5,6,4,1,2,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:39OOONCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s5;s6;s7;s7;s8;s8;s9;s10;s11;s12;s2s13s14;s3s15s16;s2;s3;s5;s6;s4;s4;s9;s10;s11;s12;s1;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31535.inp" -scrdir="/scratch/" chk=000201409.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000201409 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 19 19 19 20 20 20 6 29 17 19 18 20 5 23 24 6 7 21 8 22 9 10 11 12 13 25 14 26 15 27 16 28 17 30 17 31 18 32 18 33 34 35 36 37 38 39 1.4393 0.9885 1.3761 1.4481 1.3787 1.4474 1.4927 1.0165 1.0166 1.563 1.5133 1.125 1.51 1.1135 1.4088 1.3992 1.4072 1.3996 1.3883 1.0914 1.3988 1.0905 1.3893 1.0909 1.3986 1.0944 1.4119 1.088 1.3997 1.0843 1.4111 1.0868 1.3992 1.0837 1.0935 1.0937 1.0983 1.0938 1.0936 1.0976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 17 18 5 5 23 4 4 4 6 6 7 1 1 1 5 5 8 5 5 9 6 6 11 7 7 13 7 7 14 8 8 15 8 8 16 9 9 17 10 10 17 11 11 18 12 12 18 2 2 13 3 3 15 2 2 2 34 34 35 3 3 3 37 37 38 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 29 19 20 23 24 24 6 7 21 7 21 21 5 8 22 8 22 22 9 10 10 11 12 12 13 25 25 14 26 26 15 27 27 16 28 28 17 30 30 17 31 31 18 32 32 18 33 33 13 14 14 15 16 16 34 35 36 35 36 36 37 38 39 38 39 39 110.1967 117.9445 117.8282 111.3835 110.3579 106.8358 107.6844 113.1249 107.1017 111.555 106.9931 110.0936 109.5738 105.9198 106.7745 111.5808 111.2049 111.5201 119.4798 121.138 119.3822 119.9481 120.2517 119.7973 120.7852 119.7773 119.4361 121.0829 120.1611 118.7554 120.515 119.9621 119.5212 120.8456 119.1212 120.0291 118.6927 121.8389 119.4674 118.4134 119.9454 121.641 118.6385 121.8131 119.5483 118.3248 119.8686 121.8057 112.6378 125.7214 121.6408 112.5365 125.5866 121.8768 110.3614 110.3615 101.7113 112.0445 110.9765 110.9315 110.3368 110.3239 101.8221 111.9052 110.9983 111.0237 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 29 19 19 17 17 17 20 20 18 18 18 23 23 23 24 24 24 4 4 4 7 7 7 21 21 21 4 4 6 6 21 21 1 1 5 5 22 22 5 5 10 10 5 5 9 9 6 6 12 12 6 6 11 11 7 7 25 25 7 7 26 26 8 8 27 27 8 8 28 28 9 9 30 30 10 10 31 31 11 11 32 32 12 12 33 33 1 1 1 2 2 2 2 2 3 3 3 3 3 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 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 6 6 6 17 17 19 19 19 18 18 20 20 20 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 5 8 22 13 14 34 35 36 15 16 37 38 39 6 7 21 6 7 21 1 8 22 1 8 22 1 8 22 9 10 9 10 9 10 11 12 11 12 11 12 13 25 13 25 14 26 14 26 15 27 15 27 16 28 16 28 17 30 17 30 17 31 17 31 18 32 18 32 18 33 18 33 2 14 2 14 2 13 2 13 3 16 3 16 3 15 3 15 38.9376 159.4258 -81.6018 179.1167 -0.9405 62.5372 -61.8486 -179.6298 -179.0191 1.0789 61.5983 -62.566 179.5043 -76.2427 47.5003 168.9832 165.2638 -70.9932 50.4897 -53.8674 -170.8489 63.9402 -178.5591 64.4594 -60.7515 60.9786 -56.0028 178.7863 121.9374 -58.0787 -116.4721 63.5118 2.1548 -177.8612 157.4727 -21.9023 -83.3531 97.2719 41.6826 -137.6924 -179.4214 1.0169 0.5944 -178.9673 179.4249 -0.8514 -0.5912 179.1326 -179.9277 0.5553 -0.5499 179.9331 179.7544 0.4958 0.3785 -178.8801 -0.2253 -179.8492 179.3379 -0.286 0.2179 -179.9405 -179.5096 0.332 0.4059 -179.6754 179.925 -0.1562 -0.0712 -179.7493 179.1807 -0.4974 179.7887 -0.1568 -0.5783 179.4762 -179.7768 0.1613 0.3845 -179.6775 179.9984 -0.0955 0.0778 179.9839 179.8215 -0.0718 -0.5069 179.5997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 234 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= 12561 NPrTT= 64023 LenC2= 11016 LenP2D= 35212. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 5.84D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00199 0.00547 0.00633 0.00663 0.01055 0.01063 0.01434 0.01498 0.01963 0.01990 0.01999 0.02007 0.02016 0.02028 0.02061 0.02070 0.02095 0.02097 0.02099 0.02101 0.02104 0.02106 0.02109 0.02114 0.02148 0.02150 0.02809 0.03237 0.04562 0.05325 0.06033 0.06398 0.06770 0.07984 0.09904 0.09908 0.10586 0.10598 0.14355 0.15862 0.15949 0.15996 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16007 0.16028 0.16088 0.16325 0.16742 0.17151 0.18745 0.21580 0.22009 0.22099 0.22735 0.22988 0.23423 0.24028 0.24289 0.24953 0.24974 0.25001 0.25288 0.25800 0.28096 0.30866 0.31144 0.32051 0.32277 0.33163 0.33888 0.33980 0.34259 0.34381 0.34396 0.34406 0.34466 0.34652 0.34703 0.34765 0.35025 0.35166 0.35503 0.35613 0.38541 0.38690 0.39896 0.40745 0.41190 0.41536 0.41730 0.42292 0.43184 0.44619 0.44871 0.44953 0.45082 0.45165 0.45661 0.45766 0.46913 0.47372 0.48373 0.49600 0.51253 RFO step: Lambda=-7.46062980D-08. 1 2 0.00078228 0.00000034 0.00000023 0.00000001 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 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 2.75114 1.92113 2.65214 2.76758 2.66016 2.76474 2.83383 1.94331 1.93900 2.99951 2.87873 2.08962 2.87640 2.10590 2.68182 2.67792 2.68305 2.66963 2.65801 2.07218 2.66973 2.07559 2.65869 2.07210 2.67204 2.06791 2.67791 2.06766 2.67942 2.06787 2.67814 2.06795 2.67715 2.06827 2.09311 2.09294 2.07827 2.09357 2.09375 2.07906 1.78325 2.05104 2.04768 1.97182 1.97356 1.92495 1.85691 1.99997 1.85614 1.97821 1.85396 1.90925 1.86493 1.92650 1.92131 1.95593 1.88548 1.90890 2.11098 2.11441 2.05778 2.11158 2.10212 2.06929 2.11906 2.08394 2.08012 2.12303 2.09612 2.06402 2.11160 2.09166 2.07992 2.11574 2.06198 2.10503 2.09144 2.12086 2.07088 2.08299 2.08570 2.11449 2.09099 2.12051 2.07168 2.08431 2.08489 2.11393 2.01529 2.17587 2.09203 2.01245 2.17638 2.09432 1.94354 1.94386 1.83476 1.91256 1.91388 1.91378 1.94486 1.94490 1.83600 1.90916 1.91379 1.91386 0.47102 2.60194 -1.57226 3.13573 -0.00480 1.07059 -1.07002 -3.14133 -3.12703 0.00617 1.07109 -1.06683 -3.13951 -1.50417 0.69626 2.80780 2.57705 -1.50571 0.60583 -0.65737 -2.76968 1.40944 -2.87089 1.29998 -0.80409 1.31535 -0.79696 -2.90103 2.12182 -1.01395 -2.02543 1.12199 0.03977 -3.09599 2.75871 -0.40428 -1.44810 1.67209 0.64233 -2.52067 -3.12952 0.02412 0.00643 -3.12311 3.12582 -0.02079 -0.01012 3.12646 3.10457 -0.03404 -0.01602 3.12855 -3.10764 0.06556 0.01306 -3.09692 0.00125 -3.13711 3.13083 -0.00754 0.00604 3.14143 -3.13062 0.00477 0.00679 -3.14056 -3.13776 -0.00193 -0.00093 -3.13024 3.10828 -0.02103 3.13708 -0.00552 -0.00765 3.13293 -3.14075 0.00195 0.00715 -3.13334 3.13932 0.00569 0.00333 -3.13030 -3.14142 -0.00858 -0.01232 3.12051 0.00000 0.00001 -0.00002 0.00001 -0.00004 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00004 0.00004 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00010 -0.00006 -0.00006 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00003 -0.00001 -0.00001 0.00004 -0.00002 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00007 0.00006 0.00002 -0.00001 -0.00006 0.00006 0.00002 -0.00002 0.00000 -0.00003 -0.00002 0.00004 -0.00001 0.00011 -0.00010 0.00005 0.00009 -0.00013 0.00000 0.00003 -0.00003 0.00004 0.00002 -0.00006 0.00001 0.00002 -0.00003 0.00007 -0.00003 -0.00003 0.00009 -0.00005 -0.00003 -0.00004 -0.00001 0.00005 -0.00006 0.00004 0.00003 -0.00002 -0.00002 0.00004 -0.00005 0.00003 0.00003 0.00047 0.00046 0.00041 -0.00004 0.00008 -0.00016 -0.00004 -0.00010 -0.00017 -0.00021 0.00003 0.00012 0.00007 -0.00030 -0.00015 -0.00027 -0.00027 -0.00012 -0.00023 -0.00036 -0.00029 -0.00016 -0.00028 -0.00021 -0.00008 -0.00032 -0.00025 -0.00012 -0.00094 -0.00083 -0.00094 -0.00083 -0.00088 -0.00077 -0.00013 -0.00006 -0.00004 0.00003 -0.00019 -0.00012 0.00029 0.00027 0.00018 0.00016 -0.00023 -0.00027 -0.00012 -0.00017 0.00010 0.00006 0.00004 -0.00001 -0.00015 -0.00009 -0.00009 -0.00002 -0.00013 -0.00007 -0.00011 -0.00005 0.00001 -0.00002 0.00006 0.00002 0.00001 -0.00006 0.00006 -0.00001 0.00009 0.00001 0.00003 -0.00005 0.00013 0.00001 0.00007 -0.00005 -0.00008 0.00004 -0.00004 0.00008 -0.00005 -0.00001 0.00002 0.00006 0.00000 -0.00004 0.00008 0.00004 2.75106 1.92104 2.65208 2.76763 2.66008 2.76479 2.83386 1.94332 1.93897 2.99950 2.87873 2.08966 2.87632 2.10602 2.68183 2.67796 2.68303 2.66965 2.65798 2.07218 2.66976 2.07557 2.65866 2.07210 2.67206 2.06790 2.67794 2.06767 2.67938 2.06790 2.67818 2.06797 2.67713 2.06831 2.09312 2.09294 2.07826 2.09357 2.09376 2.07905 1.78381 2.05088 2.04750 1.97170 1.97364 1.92495 1.85686 1.99982 1.85621 1.97844 1.85392 1.90919 1.86508 1.92638 1.92145 1.95591 1.88540 1.90885 2.11096 2.11446 2.05775 2.11151 2.10218 2.06931 2.11906 2.08388 2.08019 2.12305 2.09610 2.06402 2.11158 2.09164 2.07997 2.11573 2.06209 2.10493 2.09149 2.12095 2.07075 2.08299 2.08572 2.11445 2.09103 2.12053 2.07161 2.08432 2.08490 2.11390 2.01536 2.17583 2.09199 2.01254 2.17632 2.09429 1.94350 1.94385 1.83481 1.91249 1.91392 1.91381 1.94484 1.94488 1.83604 1.90910 1.91382 1.91389 0.47149 2.60240 -1.57185 3.13569 -0.00472 1.07043 -1.07007 -3.14143 -3.12720 0.00597 1.07111 -1.06671 -3.13944 -1.50447 0.69611 2.80753 2.57678 -1.50582 0.60560 -0.65773 -2.76997 1.40928 -2.87118 1.29977 -0.80417 1.31503 -0.79721 -2.90114 2.12088 -1.01478 -2.02637 1.12116 0.03889 -3.09676 2.75858 -0.40434 -1.44814 1.67212 0.64214 -2.52079 -3.12923 0.02439 0.00661 -3.12295 3.12559 -0.02106 -0.01024 3.12629 3.10467 -0.03399 -0.01598 3.12855 -3.10780 0.06548 0.01297 -3.09694 0.00112 -3.13718 3.13072 -0.00758 0.00605 3.14141 -3.13057 0.00478 0.00680 -3.14062 -3.13770 -0.00194 -0.00083 -3.13022 3.10831 -0.02108 3.13720 -0.00551 -0.00759 3.13288 -3.14083 0.00199 0.00710 -3.13326 3.13927 0.00568 0.00335 -3.13024 -3.14142 -0.00863 -0.01224 3.12055 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000101 0.000014 0.003086 0.000782 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.869953e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 19 19 19 20 20 20 6 29 17 19 18 20 5 23 24 6 7 21 8 22 9 10 11 12 13 25 14 26 15 27 16 28 17 30 17 31 18 32 18 33 34 35 36 37 38 39 1.4558 1.0166 1.4035 1.4645 1.4077 1.463 1.4996 1.0284 1.0261 1.5873 1.5234 1.1058 1.5221 1.1144 1.4192 1.4171 1.4198 1.4127 1.4066 1.0965 1.4128 1.0984 1.4069 1.0965 1.414 1.0943 1.4171 1.0942 1.4179 1.0943 1.4172 1.0943 1.4167 1.0945 1.1076 1.1075 1.0998 1.1079 1.108 1.1002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 17 18 5 5 23 4 4 4 6 6 7 1 1 1 5 5 8 5 5 9 6 6 11 7 7 13 7 7 14 8 8 15 8 8 16 9 9 17 10 10 17 11 11 18 12 12 18 2 2 13 3 3 15 2 2 2 34 34 35 3 3 3 37 37 38 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 29 19 20 23 24 24 6 7 21 7 21 21 5 8 22 8 22 22 9 10 10 11 12 12 13 25 25 14 26 26 15 27 27 16 28 28 17 30 30 17 31 31 18 32 32 18 33 33 13 14 14 15 16 16 34 35 36 35 36 36 37 38 39 38 39 39 102.173 117.5157 117.3234 112.9768 113.0767 110.2914 106.393 114.59 106.3492 113.3433 106.224 109.3918 106.8525 110.3805 110.083 112.0663 108.0302 109.3721 120.9503 121.1468 117.9021 120.9846 120.4428 118.5615 121.4133 119.4009 119.1823 121.6406 120.099 118.2598 120.986 119.843 119.1708 121.2231 118.1426 120.6092 119.8306 121.5163 118.6528 119.3464 119.5016 121.1511 119.8048 121.4961 118.6983 119.4219 119.4552 121.119 115.4676 124.6679 119.8644 115.3051 124.6973 119.9959 111.3567 111.3748 105.1239 109.5814 109.6572 109.6515 111.4324 111.4343 105.1948 109.3866 109.6522 109.6559 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 29 29 29 19 19 17 17 17 20 20 18 18 18 23 23 23 24 24 24 4 4 4 7 7 7 21 21 21 4 4 6 6 21 21 1 1 5 5 22 22 5 5 10 10 5 5 9 9 6 6 12 12 6 6 11 11 7 7 25 25 7 7 26 26 8 8 27 27 8 8 28 28 9 9 30 30 10 10 31 31 11 11 32 32 12 12 33 1 1 1 2 2 2 2 2 3 3 3 3 3 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 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 6 6 6 17 17 19 19 19 18 18 20 20 20 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 5 8 22 13 14 34 35 36 15 16 37 38 39 6 7 21 6 7 21 1 8 22 1 8 22 1 8 22 9 10 9 10 9 10 11 12 11 12 11 12 13 25 13 25 14 26 14 26 15 27 15 27 16 28 16 28 17 30 17 30 17 31 17 31 18 32 18 32 18 33 18 33 2 14 2 14 2 13 2 13 3 16 3 16 3 15 3 26.9874 149.0799 -90.0836 179.6643 -0.2748 61.3403 -61.3079 -179.9851 -179.1657 0.3537 61.3687 -61.1249 -179.8808 -86.1827 39.8927 160.875 147.6539 -86.2707 34.7116 -37.6643 -158.6909 80.7549 -164.49 74.4834 -46.0708 75.3643 -45.6623 -166.2165 121.5712 -58.095 -116.0485 64.2854 2.2789 -177.3872 158.0625 -23.1636 -82.97 95.8039 36.8026 -144.4236 -179.3081 1.382 0.3686 -178.9413 179.0962 -1.1913 -0.5798 179.1327 177.8787 -1.9506 -0.9177 179.253 -178.0548 3.7565 0.7484 -177.4404 0.0717 -179.7432 179.3831 -0.4318 0.346 179.9908 -179.3716 0.2732 0.3892 -179.941 -179.7804 -0.1105 -0.0531 -179.3493 178.0912 -1.205 179.7412 -0.3165 -0.4385 179.5037 -179.9518 0.1116 0.4095 -179.5271 179.8697 0.326 0.1907 -179.3531 -179.9902 -0.4919 -0.706 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 254.17609999999985 AuxInfo=1/0/N:19,20,9,10,11,12,13,14,15,16,7,8,17,18,5,6,4,1,2,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:39OOONCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s5;s6;s7;s7;s8;s8;s9;s10;s11;s12;s2s13s14;s3s15s16;s2;s3;s5;s6;s4;s4;s9;s10;s11;s12;s1;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 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2.6976 -3.0191 22.7398 -5133.4394 -2616.7949 -591.4701 65.6630 100.6708 54.3339 21.8430 -264.0215 46.2826 -1280.2799 -1011.5114 -496.6416 -28.5396 -14.6381 -8.8746 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.17609999999985 AuxInfo=1/0/N:19,20,9,10,11,12,13,14,15,16,7,8,17,18,5,6,4,1,2,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:39OOONCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s5;s6;s7;s7;s8;s8;s9;s10;s11;s12;s2s13s14;s3s15s16;s2;s3;s5;s6;s4;s4;s9;s10;s11;s12;s1;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.941769 0.000000 6.450846 8.714362 0.000000 2.599007 6.546309 7.882980 0.000000 2.445149 5.774258 6.501892 1.499600 0.000000 1.455841 6.588807 5.768151 2.472200 1.587271 0.000000 3.805355 4.251451 6.686997 2.543740 1.523357 2.599277 0.000000 2.445359 6.786289 4.246795 3.809103 2.579070 1.522126 3.243936 0.000000 4.888580 3.685947 6.473154 3.654728 2.560923 3.670127 1.419160 3.848407 0.000000 4.415904 3.761865 7.495467 3.143020 2.561622 3.222689 1.417093 4.029559 2.429894 0.000000 3.747485 6.082599 3.688625 4.746389 3.365416 2.560832 3.399618 1.419809 3.737915 3.957143 0.000000 2.797156 7.978199 3.767030 4.539984 3.470214 2.547871 4.379558 1.412707 4.793210 5.340622 2.435062 0.000000 6.164382 2.384994 7.103459 4.841398 3.860380 4.861660 2.464390 4.965143 1.406558 2.815904 4.524892 5.985349 0.000000 5.800753 2.498782 8.061403 4.469903 3.868075 4.538392 2.470733 5.116460 2.822821 1.412762 4.717498 6.444105 2.453480 0.000000 4.881937 6.729749 2.386543 6.028015 4.603221 3.856805 4.586387 2.460097 4.594127 5.207401 1.406920 2.819830 5.221438 5.780803 0.000000 4.198163 8.499122 2.501808 5.873614 4.688936 3.855416 5.366049 2.462931 5.500223 6.337473 2.824788 1.413984 6.542835 7.274973 2.454179 0.000000 6.552649 1.403453 7.879659 5.174884 4.374502 5.219749 2.851205 5.513118 2.443264 2.443302 4.966189 6.721579 1.417086 1.417887 5.785891 7.364448 0.000000 5.063853 7.932747 1.407697 6.507435 5.150971 4.364042 5.446897 2.842338 5.408025 6.277061 2.443367 2.444262 6.199438 6.984806 1.417213 1.416687 6.948544 0.000000 8.654654 1.464540 9.707364 7.275233 6.650486 7.329890 5.155064 7.648112 4.894303 4.301350 6.907358 8.937055 3.725626 2.889634 7.617126 9.514254 2.452289 8.914210 0.000000 7.075793 10.024425 1.463038 8.665196 7.374181 6.638393 7.755681 5.146181 7.535356 8.681477 4.894046 4.301858 8.270774 9.343322 3.724339 2.888853 9.152798 2.452096 11.076524 0.000000 2.774072 6.208290 6.153198 2.098833 1.105780 2.173234 2.159157 2.667389 2.626526 3.459606 3.552490 3.160112 4.031203 4.629250 4.562721 4.270190 4.853675 4.860489 7.251438 6.881504 0.000000 2.115546 6.307928 6.226035 2.872411 2.203697 1.114394 2.730017 2.164264 3.962282 2.825883 2.723261 3.386863 4.937532 4.081784 4.102232 4.579517 4.989548 4.861651 6.848952 7.228358 3.075438 0.000000 3.154099 6.293355 8.509786 1.028353 2.123740 2.922488 2.688603 4.361917 3.937559 2.794160 5.132358 5.275783 4.920455 4.060053 6.488892 6.611521 4.971578 7.129388 6.837992 9.390134 2.968963 2.933105 0.000000 3.366008 6.794879 8.396561 1.026073 2.123170 3.340646 3.011553 4.524040 3.829329 3.752199 5.473049 5.091040 5.002196 4.947583 6.672677 6.368812 5.473294 7.060223 7.608059 9.100411 2.295172 3.860921 1.685879 0.000000 4.946336 4.548876 6.091253 3.895225 2.763460 3.876265 2.178151 3.831161 1.096549 3.426523 3.872901 4.477939 2.164463 3.919290 4.531102 5.068662 3.432711 5.085670 5.853910 7.006808 2.365302 4.432238 4.417969 3.906100 0.000000 4.090421 4.652597 7.922060 3.005931 2.778520 3.100013 2.185330 4.163602 3.433195 1.098357 4.254333 5.486866 3.914062 2.161404 5.600743 6.599544 3.429210 6.643757 4.943859 9.081860 3.840262 2.436811 2.413224 3.780567 4.345696 0.000000 4.125352 5.259685 4.550656 4.720941 3.400760 2.771998 3.038840 2.183488 3.466686 3.241790 1.096507 3.431967 4.020293 3.834537 2.164629 3.921250 4.187597 3.432782 5.952507 5.853101 3.850003 2.548587 4.899546 5.501161 3.901101 3.547143 0.000000 2.400768 8.665318 4.676321 4.327678 3.570953 2.723328 4.767665 2.156738 5.298346 5.765881 3.419091 1.094288 6.597731 6.990018 3.913555 2.184612 7.349279 3.441826 9.621185 4.974028 3.181750 3.673322 5.143364 4.793880 4.930575 5.806239 4.326302 0.000000 1.016621 7.874827 7.296813 1.846532 2.267874 1.943492 3.688466 3.208987 4.828570 4.275447 4.459441 3.621938 6.111696 5.687614 5.664665 5.034156 6.474893 5.902512 8.572393 7.922829 2.655827 2.510044 2.421221 2.544443 4.918170 3.912331 4.707022 3.149337 0.000000 7.044235 2.563671 7.253385 5.755259 4.746995 5.758992 3.461925 5.683629 2.187367 3.909881 5.164453 6.564901 1.094156 3.435940 5.625469 6.947903 2.166162 6.514450 4.024873 8.374525 4.726844 5.923332 5.913077 5.806732 2.513315 5.007894 4.758342 7.211413 7.014863 0.000000 6.442318 2.790781 8.837986 5.167273 4.732646 5.242906 3.453074 5.892687 3.916936 2.171613 5.444326 7.268530 3.452924 1.094267 6.509739 8.114100 2.193865 7.779691 2.587426 10.162507 5.590163 4.599935 4.584729 5.696815 5.013407 2.471720 4.465376 7.810438 6.319373 4.347848 0.000000 5.867759 6.537801 2.563552 6.850436 5.402348 4.746446 5.122106 3.459135 4.985027 5.576640 2.187614 3.913951 5.333277 5.901858 1.094313 3.436512 5.786501 2.166902 7.359888 4.022970 5.425530 4.830674 7.223139 7.499748 5.015042 6.032859 2.513206 5.007665 6.623696 5.629862 6.550997 0.000000 4.811034 9.502954 2.792392 6.580889 5.508531 4.719605 6.304739 3.446257 6.395960 7.342393 3.919053 2.172386 7.473671 8.313024 3.453215 1.094482 8.370280 2.192620 10.559487 2.585770 4.966485 5.513439 7.388726 6.989684 5.848239 7.590426 5.015508 2.509481 5.619471 7.816118 9.172840 4.347658 0.000000 8.638994 2.133826 10.397428 7.040755 6.640863 7.410498 5.205829 7.938782 5.125305 4.226036 7.362025 9.253115 4.097099 2.874895 8.221599 9.968275 2.777321 9.498735 1.107628 11.742950 7.313437 6.895901 6.489263 7.328813 6.127529 4.736151 6.405130 9.838668 8.440754 4.526750 2.380958 8.078813 11.010185 0.000000 8.435696 2.133980 9.337221 7.342564 6.648698 7.093138 5.208590 7.352567 5.124416 4.228378 6.512025 8.683069 4.093894 2.878171 7.201906 9.229973 2.777324 8.561742 1.107537 10.749776 7.331935 6.493168 6.880079 7.813370 6.122056 4.735740 5.487819 9.416780 8.451303 4.518950 2.383322 6.880529 10.302529 1.809903 0.000000 9.697756 2.048133 10.336350 8.302408 7.647719 8.352343 6.134585 8.585362 5.717239 5.367481 7.772012 9.838601 4.432888 3.962084 8.360668 10.328087 3.328475 9.647209 1.099776 11.705962 8.181283 7.901776 7.891743 8.585150 6.596977 6.040450 6.839449 10.558722 9.625796 4.491524 3.681193 8.006674 11.359430 1.804409 1.804271 0.000000 6.886041 10.660673 2.133631 8.746855 7.552014 6.637707 8.095177 5.198339 8.054475 8.981396 5.120942 4.228609 8.890350 9.753016 4.090459 2.878017 9.709955 2.777016 11.654626 1.107869 7.112022 7.209371 9.467422 9.232226 7.569927 9.258065 6.118421 4.764965 7.785423 9.102490 10.533193 4.514458 2.381150 12.268011 11.274128 12.346473 0.000000 7.000135 10.026258 2.133729 8.425132 7.176270 6.623195 7.622846 5.195936 7.309450 8.684587 5.127335 4.222633 8.110811 9.386900 4.097646 2.870184 9.123585 2.775358 11.174994 1.107964 6.537637 7.350204 9.227965 8.744843 6.643891 9.144462 6.129175 4.768691 7.762626 8.155418 10.282140 4.528246 2.375647 11.805066 10.953001 11.803237 1.808276 0.000000 8.138859 10.548490 2.048090 9.679811 8.348690 7.638250 8.619057 6.127839 8.305539 9.503293 5.719400 5.369421 8.917657 10.059338 4.434435 3.962486 9.784795 3.330961 11.587548 1.100193 7.865198 8.173942 10.383220 10.112828 7.784948 9.944578 6.598693 6.070853 8.989854 8.930326 10.855491 4.492773 3.679567 12.324049 11.242942 12.143027 1.804891 1.805011 0.000000 0.4653534 0.1794612 0.1401265 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= 232 233 233 233 233 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 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= 12561 NPrTT= 64023 LenC2= 10829 LenP2D= 34480. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.25D-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= 231 231 231 232 232 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -899.992489197923 -900.090129574782 -0.097640376860 -900.282186402182 -0.192056827400 -900.296107086298 -0.013920684115 -900.310320472355 -0.014213386057 -900.312496684339 -0.002176211984 -900.312520576106 -0.000023891767 -900.312533185945 -0.000012609839 -900.312477455929 0.000055730016 -900.312478051966 -0.000000596037 -900.312478088205 -0.000000036238 -900.312478450717 -0.000000362512 -900.312478464329 -0.000000013612 -900.312478464914 -0.000000000585 -900.312478465108 -0.000000000194 -900.312478465138 -0.000000000030 -900.312478465 16 8.967647863460e+02 -5.133005275232e+03 1.819926872097e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476717. IVT= 191416 IEndB= 191416 NGot= 939524096 MDV= 534873220 LenX= 534873220 LenY= 534816135 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. -1.18732892e+00 1.60971907e-01 -1.60283131e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.013040023 -0.014847829 0.003830488 -0.005802230 0.010358119 0.003099739 0.003866171 0.012746705 -0.001853623 0.009602315 -0.001575651 0.004130904 0.003401090 -0.003583439 0.000863899 0.002447510 -0.005426875 0.003396809 0.007758061 -0.004916085 0.009525150 -0.005647235 -0.003864156 -0.006600778 0.003067515 -0.001989044 0.005178315 0.000120265 -0.005076607 -0.004122573 -0.005686456 0.000163744 -0.004429490 0.001298504 -0.009988411 0.005946937 -0.000186730 -0.000272346 -0.000771768 -0.002348575 -0.000086357 -0.004672351 -0.000145160 -0.002085287 0.000673889 0.002241216 0.001036457 0.001815819 0.002591498 0.005567562 0.012387072 -0.007422748 0.008175505 -0.006448622 -0.002051936 0.010060424 0.009655392 -0.003653932 0.011594235 -0.005908123 -0.003504010 -0.000692703 -0.011247594 -0.005927981 0.006761652 0.001199775 -0.003725168 -0.001260720 -0.013035129 -0.004040598 -0.004486012 0.011322434 0.002255559 -0.001027087 0.002404487 0.000429629 -0.003278042 -0.003502813 -0.002039032 -0.000068564 -0.001905206 -0.001001644 0.000145784 -0.002134727 -0.009535099 -0.000433804 0.000809793 -0.001628937 0.003322957 0.001400639 -0.003577377 0.001025938 -0.005659668 0.000456245 0.004495662 -0.001221051 0.006096184 0.000003843 0.003789212 -0.006221310 -0.005031343 -0.005171031 0.001915189 0.000655027 -0.009079103 -0.004267937 0.000917748 -0.007080297 0.007992332 -0.004979028 0.000070786 0.002713327 -0.002311317 0.008972579 0.007121461 0.000249347 0.004369829 0.014847829 0.005532399 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -900.326896241900 -900.326908883230 -0.000012641330 -900.326908760656 0.000000122574 -900.326908963719 -0.000000203063 -900.326908967946 -0.000000004227 -900.326908969603 -0.000000001657 -900.326908969644 -0.000000000041 -900.326908969631 0.000000000013 -900.326908970 8 8.958749036353e+02 -5.067698718144e+03 1.787732061414e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476717. IVT= 191416 IEndB= 191416 NGot= 939524096 MDV= 534873220 LenX= 534873220 LenY= 534816135 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. (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 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 -18.796706 -18.781295 -18.724645 -14.002589 -9.969281 -9.955323 -9.951035 -9.942751 -9.942183 -9.940672 -9.915207 -9.913840 -9.913662 -9.910299 -9.907140 -9.893675 -9.893594 -9.893031 -9.890075 -9.888810 -0.972281 -0.956029 -0.906375 -0.820894 -0.779089 -0.763053 -0.704102 -0.686895 -0.682238 -0.665673 -0.651480 -0.632320 -0.607665 -0.567223 -0.552527 -0.539780 -0.527952 -0.503746 -0.486527 -0.474006 -0.464515 -0.440259 -0.431176 -0.429183 -0.417126 -0.414110 -0.405906 -0.403229 -0.397449 -0.391957 -0.385039 -0.380907 -0.373152 -0.363064 -0.355371 -0.348621 -0.341218 -0.330933 -0.321376 -0.311373 -0.308044 -0.298983 -0.284434 -0.283678 -0.268213 -0.264338 -0.254059 -0.233973 -0.222349 -0.213546 -0.196642 -0.191877 -0.175273 -0.046676 -0.033603 -0.024057 -0.013886 0.037907 0.048573 0.053357 0.082044 0.085986 0.088524 0.095434 0.098766 0.105235 0.108983 0.123554 0.128887 0.138109 0.142866 0.149579 0.152270 0.155363 0.158589 0.163755 0.168258 0.174014 0.175491 0.178608 0.183953 0.189651 0.191608 0.197049 0.199091 0.207588 0.211932 0.225494 0.228658 0.236991 0.240547 0.254739 0.269366 0.276329 0.286007 0.291187 0.293686 0.300884 0.303359 0.307348 0.313268 0.321071 0.333283 0.339543 0.343068 0.347639 0.354812 0.356909 0.367458 0.372292 0.380054 0.384377 0.390875 0.394911 0.399024 0.406040 0.407951 0.416033 0.419847 0.421894 0.424506 0.436112 0.439731 0.446255 0.455355 0.460414 0.477092 0.485650 0.493476 0.498223 0.506086 0.529552 0.532824 0.550063 0.567831 0.573565 0.590984 0.613155 0.620361 0.624707 0.631713 0.642108 0.647711 0.652821 0.680035 0.691658 0.706354 0.715340 0.741191 0.751884 0.770474 0.780180 0.786038 0.794702 0.798195 0.806694 0.833211 0.848568 0.877322 0.880015 0.913267 0.931232 0.936514 0.960483 0.965692 0.975250 0.984844 0.996756 1.015419 1.019673 1.026545 1.039791 1.045053 1.052395 1.053111 1.061367 1.075326 1.084380 1.088528 1.089646 1.124320 1.131937 1.170256 1.192440 1.200806 1.231112 1.274966 1.290634 1.315190 1.332456 1.370604 1.389130 1.461361 1.488624 1.523154 1.772044 1.786013 1.810091 22.285591 22.335508 22.507377 22.519982 22.526300 22.546118 22.574463 22.594732 22.609685 22.643283 22.665193 22.697001 22.722451 22.736652 22.780743 22.804810 31.466631 41.554704 41.569190 41.581066 29.116479 29.116585 29.117696 22.049195 15.957149 15.958334 15.957225 15.958395 15.958340 15.958885 15.954370 15.954285 15.954951 15.954780 15.954431 15.954318 15.954670 15.954809 15.954544 15.954443 2.539362 2.538279 2.377105 1.853641 1.581257 1.548941 1.673379 1.619488 1.683616 1.595828 1.646042 1.667925 1.708538 1.485699 1.611532 1.464768 1.538051 1.502629 1.323413 1.221793 1.527492 1.538712 1.372561 1.389619 1.164390 1.448701 1.259082 1.154943 1.405461 1.349170 1.242351 1.329513 1.353761 1.328514 1.383730 1.543809 1.121307 1.290682 1.160743 1.576051 1.589718 1.562290 1.659792 2.008252 1.979572 1.627617 1.930583 1.136043 1.812827 1.169887 2.109475 1.787549 1.748084 1.368383 1.649734 1.393397 1.650777 1.782544 1.411575 1.873797 1.281987 1.207109 1.680145 1.254519 1.229116 1.564864 1.401402 1.461452 1.500502 1.331018 1.459747 1.361689 1.463013 1.365241 1.479422 1.195348 1.443382 1.500776 1.184619 1.746076 1.738020 1.599309 1.670783 1.546328 1.825317 1.436306 1.394929 1.426823 1.186806 1.305947 1.367973 1.372355 1.387574 1.432621 1.452946 1.764408 1.839477 1.632371 1.390259 1.783422 1.700522 1.995455 1.614767 1.674896 1.428218 1.828487 1.630172 1.531893 1.712349 1.932707 1.491948 1.901564 1.656557 2.001456 1.971953 2.030212 1.778329 1.857721 1.759223 2.300036 1.662613 1.686234 1.841898 2.295051 1.913830 2.096658 2.073005 2.020370 1.910068 1.932189 2.045469 1.965167 1.937489 2.016205 2.216777 2.072730 2.135284 2.848197 2.324380 2.325743 2.854983 2.487731 2.604767 2.202597 2.178577 1.999081 2.348758 2.303488 2.410013 2.408974 2.512699 2.509157 2.647037 2.474328 2.692933 2.467009 2.752433 2.792960 2.832925 2.683618 2.754772 2.907114 2.868740 2.803436 2.812751 3.007242 2.836369 2.975436 2.862497 2.860473 2.937257 2.793172 2.689588 2.810472 2.553720 2.727552 3.000032 2.783741 2.722317 2.880985 2.870952 3.019627 2.735261 2.757901 2.994704 2.587291 2.979394 2.827076 2.975438 2.884718 2.888655 2.821518 3.076393 3.006444 3.124219 5.150686 5.359170 5.214719 57.410497 57.406307 57.391788 57.393132 57.410586 57.408741 57.408018 57.408806 57.403404 57.401165 57.376259 57.397261 57.399230 57.398501 57.383171 57.383934 80.072234 105.841671 105.842005 105.846234 8.958749036353D+02 PT3051.700S Fri Nov 3 23:33:01 2017 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 O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.476932 -0.256281 -0.262887 -0.561481 -0.472635 -0.196218 0.592884 0.434863 -0.426212 -0.420160 -0.380077 -0.390115 -0.365936 -0.400366 -0.388495 -0.373236 0.324748 0.326771 -0.540240 -0.540946 0.259984 0.221794 0.273604 0.280807 0.240431 0.232729 0.252903 0.277464 0.360636 0.256900 0.246431 0.253325 0.241957 0.221569 0.223358 0.245839 0.222271 0.220007 0.240942 0.00000 -9.95532 -9.95104 -9.94275 -9.94218 -9.94067 -9.91521 -9.91384 -9.91366 -9.91030 -9.90714 -9.89368 -9.89359 -9.89303 -9.89008 -9.88881 -0.97228 -0.95603 -0.90637 -0.82089 -0.77909 -0.76305 -0.70410 -0.68689 -0.68224 -0.66567 -0.65148 -0.63232 -0.60767 -0.56722 -0.55253 -0.53978 -0.52795 -0.50375 -0.48653 -0.47401 -0.46451 -0.44026 -0.43118 -0.42918 -0.41713 -0.41411 -0.40591 -0.40323 -0.39745 -0.39196 -0.38504 -0.38091 -0.37315 -0.36306 -0.35537 -0.34862 -0.34122 -0.33093 -0.32138 -0.31137 -0.30804 -0.29898 -0.28443 -0.28368 -0.26821 -0.26434 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AuxInfo=1/0/N:19,20,9,10,11,12,13,14,15,16,7,8,17,18,5,6,4,1,2,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:39OOONCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s5;s6;s7;s7;s8;s8;s9;s10;s11;s12;s2s13s14;s3s15s16;s2;s3;s5;s6;s4;s4;s9;s10;s11;s12;s1;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000201409 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C16H19NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.17609999999985 0 1 AuxInfo=1/0/N:19,20,9,10,11,12,13,14,15,16,7,8,17,18,5,6,4,1,2,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:39OOONCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s5;s6;s7;s7;s8;s8;s9;s10;s11;s12;s2s13s14;s3s15s16;s2;s3;s5;s6;s4;s4;s9;s10;s11;s12;s1;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9274.inp" -scrdir="/scratch/" chk=000201409-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 000201409 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000288 0.000074 0.080735 0.027693 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.532978e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1483.7648504044 238 556 238 73 73 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 0 254.17609999999985 AuxInfo=1/0/N:19,20,9,10,11,12,13,14,15,16,7,8,17,18,5,6,4,1,2,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:39OOONCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s5;s6;s7;s7;s8;s8;s9;s10;s11;s12;s2s13s14;s3s15s16;s2;s3;s5;s6;s4;s4;s9;s10;s11;s12;s1;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.941769 0.000000 6.450846 8.714361 0.000000 2.599006 6.546310 7.882980 0.000000 2.445149 5.774258 6.501892 1.499601 0.000000 1.455841 6.588807 5.768150 2.472200 1.587271 0.000000 3.805355 4.251451 6.686997 2.543741 1.523356 2.599277 0.000000 2.445358 6.786289 4.246795 3.809102 2.579070 1.522126 3.243936 0.000000 4.888580 3.685946 6.473153 3.654729 2.560922 3.670127 1.419161 3.848407 0.000000 4.415904 3.761865 7.495466 3.143021 2.561621 3.222689 1.417092 4.029558 2.429894 0.000000 3.747484 6.082599 3.688624 4.746389 3.365416 2.560832 3.399619 1.419809 3.737915 3.957143 0.000000 2.797156 7.978199 3.767030 4.539984 3.470214 2.547871 4.379559 1.412707 4.793210 5.340621 2.435062 0.000000 6.164382 2.384994 7.103459 4.841399 3.860380 4.861660 2.464390 4.965144 1.406557 2.815904 4.524893 5.985349 0.000000 5.800753 2.498783 8.061403 4.469904 3.868074 4.538392 2.470732 5.116460 2.822821 1.412761 4.717499 6.444105 2.453481 0.000000 4.881937 6.729749 2.386542 6.028015 4.603221 3.856805 4.586387 2.460097 4.594127 5.207401 1.406920 2.819829 5.221438 5.780803 0.000000 4.198162 8.499122 2.501808 5.873614 4.688937 3.855416 5.366050 2.462932 5.500224 6.337473 2.824788 1.413984 6.542835 7.274973 2.454178 0.000000 6.552648 1.403453 7.879658 5.174885 4.374501 5.219749 2.851205 5.513117 2.443263 2.443301 4.966189 6.721579 1.417087 1.417886 5.785890 7.364448 0.000000 5.063853 7.932747 1.407696 6.507435 5.150972 4.364042 5.446898 2.842338 5.408025 6.277061 2.443367 2.444262 6.199438 6.984806 1.417212 1.416687 6.948544 0.000000 8.654653 1.464540 9.707363 7.275233 6.650485 7.329890 5.155063 7.648112 4.894302 4.301349 6.907358 8.937055 3.725626 2.889634 7.617126 9.514254 2.452289 8.914209 0.000000 7.075793 10.024425 1.463038 8.665196 7.374181 6.638393 7.755682 5.146182 7.535356 8.681476 4.894046 4.301859 8.270774 9.343322 3.724339 2.888853 9.152798 2.452096 11.076524 0.000000 2.774072 6.208290 6.153198 2.098834 1.105781 2.173233 2.159157 2.667389 2.626526 3.459607 3.552490 3.160111 4.031203 4.629250 4.562720 4.270190 4.853675 4.860489 7.251438 6.881504 0.000000 2.115547 6.307929 6.226035 2.872411 2.203697 1.114395 2.730017 2.164264 3.962283 2.825883 2.723261 3.386864 4.937533 4.081784 4.102232 4.579517 4.989547 4.861652 6.848951 7.228358 3.075439 0.000000 3.154099 6.293356 8.509786 1.028353 2.123739 2.922488 2.688602 4.361916 3.937559 2.794160 5.132358 5.275783 4.920455 4.060052 6.488891 6.611521 4.971578 7.129388 6.837992 9.390134 2.968964 2.933105 0.000000 3.366009 6.794879 8.396561 1.026073 2.123170 3.340646 3.011554 4.524040 3.829329 3.752200 5.473049 5.091040 5.002196 4.947583 6.672677 6.368812 5.473294 7.060223 7.608059 9.100411 2.295173 3.860921 1.685879 0.000000 4.946336 4.548876 6.091253 3.895225 2.763459 3.876265 2.178152 3.831161 1.096549 3.426523 3.872902 4.477940 2.164463 3.919290 4.531103 5.068662 3.432711 5.085671 5.853909 7.006808 2.365302 4.432238 4.417969 3.906100 0.000000 4.090421 4.652596 7.922060 3.005931 2.778520 3.100014 2.185330 4.163603 3.433195 1.098357 4.254333 5.486867 3.914062 2.161403 5.600744 6.599544 3.429209 6.643757 4.943859 9.081860 3.840262 2.436812 2.413224 3.780567 4.345696 0.000000 4.125352 5.259685 4.550655 4.720941 3.400760 2.771998 3.038840 2.183488 3.466685 3.241790 1.096507 3.431967 4.020293 3.834537 2.164629 3.921250 4.187597 3.432782 5.952507 5.853101 3.850003 2.548587 4.899546 5.501161 3.901101 3.547143 0.000000 2.400768 8.665318 4.676321 4.327678 3.570953 2.723327 4.767666 2.156738 5.298347 5.765881 3.419091 1.094288 6.597731 6.990018 3.913554 2.184612 7.349279 3.441826 9.621185 4.974029 3.181750 3.673323 5.143364 4.793880 4.930575 5.806240 4.326302 0.000000 1.016621 7.874827 7.296812 1.846531 2.267874 1.943492 3.688466 3.208986 4.828570 4.275447 4.459440 3.621938 6.111696 5.687613 5.664665 5.034156 6.474892 5.902512 8.572392 7.922829 2.655827 2.510044 2.421220 2.544443 4.918170 3.912331 4.707021 3.149337 0.000000 7.044235 2.563670 7.253385 5.755260 4.746994 5.758992 3.461925 5.683629 2.187367 3.909881 5.164453 6.564902 1.094156 3.435940 5.625469 6.947904 2.166161 6.514450 4.024872 8.374525 4.726844 5.923332 5.913077 5.806732 2.513316 5.007893 4.758342 7.211414 7.014863 0.000000 6.442318 2.790781 8.837986 5.167273 4.732645 5.242906 3.453073 5.892687 3.916935 2.171613 5.444327 7.268530 3.452924 1.094267 6.509740 8.114100 2.193864 7.779691 2.587425 10.162507 5.590163 4.599935 4.584728 5.696814 5.013407 2.471719 4.465376 7.810437 6.319373 4.347847 0.000000 5.867759 6.537801 2.563552 6.850436 5.402348 4.746446 5.122106 3.459136 4.985027 5.576640 2.187614 3.913951 5.333278 5.901858 1.094313 3.436512 5.786501 2.166902 7.359888 4.022970 5.425530 4.830674 7.223139 7.499748 5.015043 6.032860 2.513206 5.007665 6.623696 5.629862 6.550997 0.000000 4.811034 9.502953 2.792392 6.580888 5.508530 4.719605 6.304739 3.446257 6.395960 7.342392 3.919052 2.172386 7.473671 8.313024 3.453214 1.094481 8.370279 2.192620 10.559486 2.585770 4.966484 5.513439 7.388725 6.989684 5.848239 7.590426 5.015507 2.509480 5.619471 7.816118 9.172839 4.347658 0.000000 8.638994 2.133827 10.397428 7.040755 6.640862 7.410498 5.205829 7.938782 5.125304 4.226036 7.362025 9.253115 4.097099 2.874895 8.221599 9.968276 2.777321 9.498735 1.107628 11.742951 7.313438 6.895901 6.489263 7.328813 6.127529 4.736150 6.405130 9.838668 8.440754 4.526749 2.380958 8.078813 11.010185 0.000000 8.435697 2.133981 9.337221 7.342565 6.648697 7.093138 5.208589 7.352568 5.124416 4.228378 6.512025 8.683069 4.093895 2.878171 7.201907 9.229973 2.777324 8.561742 1.107537 10.749777 7.331936 6.493168 6.880079 7.813371 6.122056 4.735740 5.487819 9.416780 8.451303 4.518949 2.383322 6.880529 10.302529 1.809903 0.000000 9.697756 2.048133 10.336350 8.302408 7.647718 8.352343 6.134585 8.585361 5.717238 5.367480 7.772012 9.838601 4.432888 3.962083 8.360669 10.328087 3.328475 9.647208 1.099776 11.705962 8.181283 7.901775 7.891742 8.585150 6.596976 6.040449 6.839449 10.558722 9.625796 4.491523 3.681193 8.006674 11.359429 1.804409 1.804271 0.000000 6.886041 10.660672 2.133632 8.746855 7.552015 6.637707 8.095177 5.198339 8.054475 8.981396 5.120942 4.228609 8.890350 9.753017 4.090459 2.878016 9.709955 2.777016 11.654625 1.107869 7.112022 7.209371 9.467422 9.232226 7.569927 9.258066 6.118421 4.764965 7.785423 9.102491 10.533193 4.514458 2.381150 12.268011 11.274128 12.346473 0.000000 7.000135 10.026258 2.133729 8.425132 7.176271 6.623195 7.622847 5.195936 7.309450 8.684587 5.127335 4.222633 8.110810 9.386900 4.097645 2.870184 9.123585 2.775358 11.174993 1.107964 6.537637 7.350204 9.227965 8.744843 6.643891 9.144462 6.129175 4.768692 7.762626 8.155418 10.282140 4.528246 2.375647 11.805065 10.953001 11.803237 1.808276 0.000000 8.138858 10.548490 2.048091 9.679811 8.348691 7.638250 8.619057 6.127839 8.305540 9.503293 5.719400 5.369421 8.917657 10.059339 4.434435 3.962486 9.784795 3.330961 11.587548 1.100193 7.865198 8.173943 10.383221 10.112828 7.784948 9.944579 6.598693 6.070853 8.989854 8.930327 10.855491 4.492773 3.679567 12.324050 11.242942 12.143027 1.804891 1.805011 0.000000 C16H19NO3 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 0 254.17609999999985 AuxInfo=1/0/N:19,20,9,10,11,12,13,14,15,16,7,8,17,18,5,6,4,1,2,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:39OOONCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s5;s6;s7;s7;s8;s8;s9;s10;s11;s12;s2s13s14;s3s15s16;s2;s3;s5;s6;s4;s4;s9;s10;s11;s12;s1;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4653534 0.1794612 0.1401265 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= 12561 NPrTT= 64023 LenC2= 10829 LenP2D= 34480. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.25D-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= 231 231 231 232 232 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -900.031711600355 -900.118701423040 -0.086989822686 -900.297480319757 -0.178778896716 -900.314292039447 -0.016811719690 -900.324649240823 -0.010357201376 -900.326945365558 -0.002296124735 -900.326987271739 -0.000041906181 -900.326997050938 -0.000009779199 -900.326768166502 0.000228884436 -900.326768823206 -0.000000656704 -900.326768802401 0.000000020805 -900.326769361298 -0.000000558897 -900.326769370825 -0.000000009527 -900.326769371378 -0.000000000553 -900.326769371611 -0.000000000233 -900.326769371632 -0.000000000021 -900.326769372 16 8.958756129819e+02 -5.067699710008e+03 1.787732477250e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477113. IVT= 191812 IEndB= 191812 NGot= 939524096 MDV= 534872824 LenX= 534872824 LenY= 534815739 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. 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= 939523464 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411296834. 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. 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= 1.20D-14 1.00D-09 XBig12= 3.87D+02 9.42D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 1.31D+02 1.87D+00. 117 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 7.54D-01 8.16D-02. 117 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 3.77D-04 2.45D-03. 79 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 5.38D-08 1.29D-05. 8 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 3.59D-12 1.62D-07. 3 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 1.45D-15 2.69D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 558 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 238.671 -9.980 203.779 -28.322 -1.255 134.142 375.950 -34.451 397.795 -76.205 -11.871 257.579 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3254S Fri Nov 3 23:46:51 2017 -18.79671 -18.78129 -18.72464 -14.00258 -9.96926 -9.95533 -9.95105 -9.94275 -9.94217 -9.94065 -9.91519 -9.91382 -9.91365 -9.91029 -9.90713 -9.89366 -9.89360 -9.89303 -9.89008 -9.88880 -0.97228 -0.95603 -0.90637 -0.82089 -0.77906 -0.76305 -0.70410 -0.68689 -0.68224 -0.66567 -0.65148 -0.63232 -0.60766 -0.56721 -0.55253 -0.53978 -0.52795 -0.50374 -0.48650 -0.47400 -0.46451 -0.44025 -0.43117 -0.42918 -0.41713 -0.41410 -0.40591 -0.40323 -0.39745 -0.39196 -0.38505 -0.38091 -0.37316 -0.36306 -0.35537 -0.34862 -0.34122 -0.33093 -0.32138 -0.31137 -0.30804 -0.29898 -0.28444 -0.28368 -0.26821 -0.26434 -0.25406 -0.23397 -0.22234 -0.21355 -0.19664 -0.19188 -0.17527 -0.04667 -0.03360 -0.02406 -0.01388 0.03792 0.04857 0.05336 0.08206 0.08599 0.08854 0.09545 0.09877 0.10525 0.10898 0.12357 0.12889 0.13811 0.14286 0.14958 0.15228 0.15538 0.15859 0.16374 0.16826 0.17402 0.17549 0.17862 0.18397 0.18966 0.19161 0.19705 0.19910 0.20760 0.21193 0.22549 0.22865 0.23698 0.24055 0.25472 0.26938 0.27634 0.28601 0.29122 0.29369 0.30088 0.30334 0.30734 0.31325 0.32106 0.33326 0.33955 0.34309 0.34766 0.35485 0.35690 0.36745 0.37231 0.38007 0.38444 0.39085 0.39492 0.39903 0.40605 0.40795 0.41604 0.41982 0.42193 0.42453 0.43608 0.43974 0.44625 0.45538 0.46038 0.47711 0.48566 0.49347 0.49824 0.50609 0.52956 0.53284 0.55006 0.56785 0.57358 0.59097 0.61315 0.62046 0.62469 0.63171 0.64213 0.64775 0.65282 0.68005 0.69163 0.70639 0.71536 0.74123 0.75192 0.77048 0.78018 0.78602 0.79472 0.79819 0.80669 0.83321 0.84858 0.87732 0.88002 0.91327 0.93124 0.93652 0.96049 0.96568 0.97525 0.98485 0.99676 1.01541 1.01967 1.02655 1.03979 1.04505 1.05238 1.05311 1.06138 1.07533 1.08436 1.08852 1.08964 1.12432 1.13193 1.17025 1.19244 1.20080 1.23110 1.27494 1.29063 1.31517 1.33246 1.37060 1.38913 1.46135 1.48860 1.52314 1.77205 1.78600 1.81009 22.28560 22.33551 22.50736 22.51998 22.52631 22.54612 22.57448 22.59473 22.60970 22.64329 22.66521 22.69701 22.72247 22.73665 22.78076 22.80481 31.46664 41.55470 41.56919 41.58107 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 O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.475504 -0.263419 -0.270170 -0.636987 -0.441390 -0.206059 0.580948 0.454527 -0.422892 -0.416589 -0.384452 -0.412792 -0.353541 -0.373498 -0.361287 -0.350221 0.317202 0.317538 -0.537746 -0.538514 0.267119 0.216619 0.295638 0.300404 0.237214 0.225673 0.239460 0.275606 0.374204 0.251909 0.240546 0.247101 0.234989 0.219927 0.221719 0.247073 0.220420 0.217695 0.241532 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O N C C C C C C C C C C C C C C C C -0.101300 -0.263419 -0.270170 -0.040946 -0.174271 0.010560 0.580948 0.454527 -0.185678 -0.190917 -0.144992 -0.137186 -0.101632 -0.132952 -0.114186 -0.115232 0.317202 0.317538 0.150972 0.141134 0.00000 1.35602927e+00 4.48894913e-02 4.46401196e-01 2.38670948e+02 -9.97995866e+00 2.03779281e+02 -2.83223413e+01 -1.25505290e+00 1.34141814e+02 -15.8778 -6.8969 -5.0830 -0.0006 -0.0006 -0.0002 14.7159 30.1735 35.8071 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 14.5072 30.1690 35.7518 60.8208 64.8359 97.0227 110.6888 145.0421 158.1182 159.6512 203.7824 231.2280 245.6140 252.9210 261.2019 274.4814 279.1288 323.1488 343.4094 384.9282 412.2163 413.2354 434.4133 455.6464 480.4544 502.3904 530.6229 546.9587 556.6981 566.3083 629.0771 632.9783 719.8387 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