Gaussian 09 GINC-KIMIK2022 CBGUSER 000213321 EM64L-G09RevD.01 17-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 274.2087999999998 0 1 AuxInfo=1/0/N:15,12,22,19,20,17,18,13,9,16,8,11,7,6,10,14,4,5,21,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:39OO1NC3C3C3C3C3C3C3C3CC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s4;s6s8;s4;s5;s6;s7;s11;s7;s13s14;s10;s10;s17;s18;s1s2s14;s19s20;s8;s9;s11;s12;s12;s12;s13;s15;s15;s15;s16;s17;s18;s19;s20;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17306.inp" -scrdir="/scratch/" chk=000213321.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 000213321 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 12 13 13 14 14 15 15 15 16 17 17 18 18 19 19 20 20 22 21 39 21 4 5 6 8 10 7 11 9 12 13 15 9 23 24 17 18 14 25 26 27 28 16 29 16 21 30 31 32 33 19 34 20 35 22 36 22 37 38 1.3811 0.9955 1.2103 1.4176 1.4376 1.4122 1.3953 1.4616 1.4186 1.4014 1.394 1.4772 1.4048 1.4871 1.4248 1.0718 1.0705 1.4066 1.405 1.4022 1.0963 1.0997 1.1008 1.1016 1.3935 1.0908 1.4035 1.4757 1.1059 1.1025 1.0973 1.0945 1.3963 1.0891 1.3969 1.0893 1.3988 1.0889 1.3985 1.0891 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 4 4 5 3 3 8 3 3 7 3 3 9 5 5 13 4 4 9 6 6 8 4 4 17 5 5 14 6 6 6 26 26 27 7 7 16 11 11 16 7 7 7 30 30 31 13 13 14 10 10 19 10 10 20 17 17 22 18 18 22 1 1 2 19 19 20 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 39 5 6 6 8 10 10 7 11 11 9 12 12 13 15 15 9 23 23 8 24 24 17 18 18 14 25 25 26 27 28 27 28 28 16 29 29 16 21 21 30 31 32 31 32 32 14 33 33 19 34 34 20 35 35 22 36 36 22 37 37 2 14 14 20 38 38 112.0127 126.1113 108.7163 125.1314 107.1969 124.2378 128.5587 120.9311 118.2871 120.7792 107.5271 122.7973 129.6751 118.3949 121.3503 120.2536 108.3696 126.061 125.5624 108.1892 126.298 125.512 119.1298 121.312 119.5483 119.5532 120.509 119.9377 112.6538 111.0227 111.4553 107.1077 107.3899 106.9174 121.1436 119.3864 119.4699 120.2595 118.1911 121.5494 110.622 112.2131 113.1574 105.9833 107.182 107.2896 119.8653 120.5949 119.5397 120.0646 119.7354 120.1994 120.032 119.9597 120.0049 120.2255 119.8358 119.9385 120.2784 119.7686 119.9523 119.0174 111.5524 129.4301 119.8494 120.0752 120.0747 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 39 39 5 5 6 6 4 4 6 6 4 4 5 5 3 3 10 10 3 3 8 8 3 3 11 11 3 3 7 7 3 3 12 12 3 3 3 9 9 9 5 5 15 15 5 5 5 13 13 13 4 4 23 23 4 4 18 18 4 4 17 17 5 5 25 25 7 7 29 29 11 11 21 21 11 11 16 16 10 10 34 34 10 10 35 35 17 17 36 36 18 18 37 37 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 10 10 10 10 7 7 7 7 11 11 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 9 9 9 9 17 17 17 17 18 18 18 18 14 14 14 14 16 16 16 16 16 16 16 16 21 21 21 21 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 2 14 8 10 8 10 7 11 7 11 9 12 9 12 9 23 9 23 17 18 17 18 13 15 13 15 14 25 14 25 8 24 8 24 26 27 28 26 27 28 16 29 16 29 30 31 32 30 31 32 6 24 6 24 19 34 19 34 20 35 20 35 16 21 16 21 14 33 14 33 13 33 13 33 1 2 1 2 22 36 22 36 22 37 22 37 20 38 20 38 19 38 19 38 0.1549 -179.9634 -178.0319 2.8291 -0.273 -179.4121 66.9094 -113.6656 -110.4949 68.9301 0.3251 -179.9091 178.1113 -2.1229 0.1169 -178.9545 179.2067 0.1353 -134.8904 46.2582 46.1614 -132.69 179.9654 -0.4443 0.5548 -179.855 -179.4613 0.5802 -0.0354 -179.9939 -0.2502 179.4342 -179.9944 -0.31 40.7088 160.834 -80.0884 -139.5814 -19.4561 99.6215 -0.566 179.4592 179.8391 -0.1358 -77.1232 41.0062 162.5952 102.4595 -139.4111 -17.8221 0.0831 -179.6044 179.1603 -0.5272 -179.1727 0.567 -0.3008 179.439 179.2902 -0.0316 0.4435 -178.8782 -0.4873 179.5731 179.4714 -0.4683 0.0568 -179.8846 -179.9683 0.0903 0.4799 -179.5781 -179.5825 0.3595 178.3388 -1.7951 -1.6001 178.2661 -0.0726 179.8016 -179.8111 0.0631 -0.2142 -179.9088 179.1072 -0.5873 0.3043 -179.9847 -179.5697 0.1413 -0.1608 -179.8718 179.5332 -0.1778 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 212 234 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= 13861 NPrTT= 71389 LenC2= 12443 LenP2D= 40167. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 4.92D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00133 0.00546 0.00902 0.01070 0.01247 0.01416 0.01499 0.01564 0.01741 0.01766 0.01839 0.01877 0.01924 0.01942 0.02000 0.02030 0.02049 0.02062 0.02073 0.02085 0.02092 0.02103 0.02105 0.02108 0.02118 0.02122 0.02123 0.02142 0.02433 0.02885 0.04121 0.06019 0.07151 0.07247 0.07413 0.07514 0.13925 0.15852 0.15976 0.15989 0.15997 0.15998 0.15999 0.15999 0.15999 0.16000 0.16003 0.16005 0.16016 0.16037 0.16079 0.16131 0.16281 0.21940 0.21992 0.22420 0.22878 0.23144 0.23616 0.23789 0.24598 0.24711 0.24807 0.24955 0.24999 0.25105 0.25385 0.25726 0.28744 0.31605 0.33105 0.33421 0.33483 0.33612 0.33723 0.33857 0.34021 0.34097 0.34306 0.34720 0.34749 0.34923 0.34934 0.34959 0.35055 0.35114 0.35423 0.37062 0.37290 0.37580 0.38981 0.39857 0.41235 0.41435 0.41499 0.41896 0.42157 0.44039 0.44103 0.44920 0.45088 0.45226 0.45571 0.45817 0.46045 0.46268 0.46674 0.47573 0.48828 0.49604 0.88030 RFO step: Lambda=-9.79406008D-08. 1 2 0.00095414 0.00000044 0.00000036 0.00000021 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 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 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 2.65623 1.87952 2.37226 2.68493 2.72829 2.67134 2.65621 2.78259 2.69828 2.66193 2.64803 2.84023 2.68300 2.85891 2.70825 2.05813 2.05823 2.69593 2.69330 2.67585 2.06873 2.09170 2.08341 2.09093 2.66011 2.07098 2.67971 2.80635 2.09106 2.08610 2.08449 2.06602 2.66415 2.07091 2.66693 2.06706 2.67481 2.07127 2.67224 2.07106 2.07034 1.89523 2.21344 1.90985 2.15122 1.86262 2.18296 2.23698 2.09968 2.07351 2.10936 1.87254 2.14317 2.26711 2.05442 2.12221 2.10656 1.89213 2.17786 2.21128 1.88762 2.18033 2.21518 2.07578 2.14939 2.05764 2.10186 2.09992 2.08131 1.96115 1.90398 1.96704 1.88204 1.86779 1.87819 2.12716 2.06998 2.08600 2.08587 2.06253 2.13478 1.93219 1.94631 1.93733 1.86024 1.88354 1.90150 2.08753 2.11208 2.08355 2.11401 2.07693 2.09213 2.10945 2.09278 2.08055 2.10027 2.08791 2.09494 2.10479 2.08404 2.09425 2.12026 1.96447 2.19845 2.08011 2.10136 2.10171 0.00055 -3.14126 -3.00833 0.16892 -0.00531 -3.11123 1.15566 -2.02358 -1.82953 1.27442 0.00655 -3.10889 3.01554 -0.09991 0.00202 -3.07678 3.10649 0.02769 -2.59692 0.57496 0.58812 -2.52319 3.12275 -0.02017 0.01959 -3.12333 -3.11360 0.04281 -0.00988 -3.13665 -0.00520 3.12614 3.10775 -0.04410 0.95997 3.04611 -1.15204 -2.14908 -0.06294 2.02210 -0.01438 3.13701 3.12852 -0.00327 -1.39778 0.67025 2.79399 1.74245 -2.47271 -0.34897 0.00198 -3.12909 3.07925 -0.05182 -3.11072 0.04760 0.00218 -3.12268 3.12157 0.01102 0.00997 -3.10059 -0.00569 3.13922 3.12124 -0.01704 -0.00068 -3.13532 3.13103 -0.00361 0.01091 -3.13752 -3.13414 0.00061 3.13021 -0.01162 -0.00797 3.13339 -0.01294 3.14080 3.11178 -0.01766 -0.01151 -3.13787 3.09926 -0.02710 0.01143 -3.13352 3.14082 -0.00412 0.00067 -3.13757 3.12695 -0.01129 -0.00006 0.00000 0.00002 0.00003 -0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00004 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00006 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00006 -0.00004 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00004 0.00003 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 -0.00002 0.00000 -0.00002 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 -0.00004 -0.00001 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00004 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00005 0.00014 0.00001 -0.00001 0.00000 -0.00001 0.00004 0.00001 0.00000 -0.00001 0.00010 0.00000 0.00010 -0.00001 -0.00001 0.00000 -0.00003 0.00003 0.00001 -0.00001 -0.00004 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00006 -0.00002 -0.00002 -0.00003 -0.00001 0.00002 0.00000 -0.00002 -0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00007 0.00002 -0.00004 0.00006 0.00001 0.00002 -0.00003 -0.00007 0.00006 0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00011 0.00009 -0.00002 -0.00004 0.00007 -0.00005 0.00005 0.00000 -0.00001 0.00002 -0.00001 -0.00012 0.00005 -0.00009 0.00009 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-0.00003 0.00005 -0.00003 0.00020 -0.00003 -0.00013 0.00025 -0.00001 0.00037 -0.00019 0.00000 -0.00033 -0.00014 0.00055 0.00065 0.00067 0.00077 -0.00052 0.00020 -0.00092 -0.00019 -0.00095 -0.00130 -0.00048 -0.00083 0.00015 0.00028 -0.00004 0.00009 -0.00012 0.00006 0.00007 0.00025 -0.00087 -0.00030 -0.00097 -0.00041 0.00218 0.00207 0.00204 0.00231 0.00220 0.00216 -0.00004 -0.00006 -0.00017 -0.00018 0.00060 0.00062 0.00055 0.00074 0.00075 0.00068 0.00087 0.00029 0.00012 -0.00046 -0.00018 -0.00018 0.00015 0.00015 0.00014 0.00012 -0.00020 -0.00023 -0.00001 0.00002 -0.00019 -0.00015 0.00009 0.00002 0.00011 0.00004 -0.00006 0.00001 -0.00010 -0.00003 0.00045 0.00021 0.00049 0.00025 0.00002 -0.00006 0.00002 -0.00006 0.00009 0.00002 0.00011 0.00005 -0.00014 -0.00002 -0.00006 0.00006 0.00008 -0.00003 0.00015 0.00003 -0.00012 0.00000 0.00017 0.00006 -0.00007 -0.00003 0.00004 -0.00008 0.00003 -0.00001 0.00001 0.00005 -0.00005 0.00007 -0.00010 -0.00006 -0.00007 0.00000 0.00000 0.00000 -0.00001 -0.00004 -0.00005 -0.00004 0.00000 -0.00003 -0.00002 -0.00033 -0.00004 -0.00001 -0.00006 0.00000 -0.00002 -0.00004 -0.00003 -0.00002 -0.00005 -0.00002 -0.00002 -0.00002 -0.00003 -0.00018 0.00000 0.00001 0.00005 -0.00005 0.00015 -0.00010 0.00005 -0.00002 -0.00002 -0.00001 0.00012 -0.00010 0.00004 0.00001 -0.00005 0.00002 -0.00024 0.00017 0.00003 -0.00017 0.00015 0.00001 0.00001 -0.00001 -0.00001 0.00012 -0.00012 -0.00004 -0.00003 0.00000 0.00001 0.00006 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00013 -0.00014 0.00003 -0.00002 -0.00001 0.00001 0.00004 -0.00004 0.00001 0.00003 -0.00004 0.00000 0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00001 -0.00003 0.00002 0.00002 0.00004 -0.00006 -0.00023 0.00020 0.00003 -0.00001 0.00005 -0.00004 0.00015 0.00005 -0.00044 -0.00034 -0.00003 0.00006 -0.00047 -0.00026 -0.00092 -0.00071 0.00077 0.00076 0.00116 0.00114 -0.00072 0.00014 -0.00081 0.00005 -0.00027 -0.00052 -0.00016 -0.00041 0.00019 0.00030 -0.00002 0.00008 -0.00014 -0.00002 0.00008 0.00019 -0.00121 -0.00032 -0.00118 -0.00030 -0.00001 -0.00004 -0.00006 -0.00003 -0.00006 -0.00008 -0.00005 -0.00008 -0.00016 -0.00018 0.00090 0.00092 0.00085 0.00102 0.00103 0.00096 0.00121 0.00031 0.00031 -0.00059 -0.00013 -0.00013 0.00010 0.00011 0.00014 0.00013 -0.00011 -0.00011 -0.00005 0.00000 -0.00017 -0.00011 0.00007 0.00002 0.00010 0.00005 -0.00002 0.00003 -0.00008 -0.00003 0.00042 0.00033 0.00048 0.00038 -0.00003 -0.00009 -0.00003 -0.00010 0.00004 -0.00005 0.00004 -0.00004 -0.00004 0.00002 0.00002 0.00008 0.00004 -0.00002 0.00013 0.00007 2.65611 1.87952 2.37243 2.68499 2.72821 2.67131 2.65625 2.78250 2.69831 2.66192 2.64804 2.84028 2.68295 2.85897 2.70815 2.05807 2.05816 2.69593 2.69330 2.67586 2.06872 2.09166 2.08336 2.09089 2.66011 2.07095 2.67969 2.80602 2.09102 2.08609 2.08443 2.06602 2.66413 2.07087 2.66689 2.06704 2.67477 2.07125 2.67222 2.07105 2.07031 1.89504 2.21343 1.90985 2.15127 1.86257 2.18310 2.23688 2.09973 2.07350 2.10934 1.87253 2.14329 2.26701 2.05445 2.12222 2.10651 1.89215 2.17762 2.21144 1.88765 2.18016 2.21534 2.07578 2.14940 2.05763 2.10186 2.10004 2.08119 1.96111 1.90395 1.96704 1.88205 1.86785 1.87819 2.12713 2.07000 2.08601 2.08588 2.06266 2.13464 1.93222 1.94628 1.93732 1.86025 1.88357 1.90146 2.08754 2.11212 2.08351 2.11401 2.07695 2.09210 2.10944 2.09279 2.08055 2.10028 2.08788 2.09496 2.10481 2.08408 2.09419 2.12003 1.96467 2.19848 2.08009 2.10141 2.10167 0.00070 -3.14121 -3.00877 0.16858 -0.00533 -3.11117 1.15520 -2.02383 -1.83045 1.27371 0.00733 -3.10813 3.01670 -0.09876 0.00130 -3.07664 3.10568 0.02774 -2.59720 0.57443 0.58795 -2.52360 3.12294 -0.01987 0.01956 -3.12325 -3.11374 0.04279 -0.00980 -3.13646 -0.00640 3.12582 3.10656 -0.04440 0.95997 3.04607 -1.15210 -2.14910 -0.06300 2.02201 -0.01443 3.13693 3.12837 -0.00345 -1.39687 0.67117 2.79484 1.74347 -2.47168 -0.34801 0.00319 -3.12878 3.07956 -0.05241 -3.11085 0.04748 0.00229 -3.12257 3.12171 0.01115 0.00986 -3.10070 -0.00575 3.13922 3.12107 -0.01715 -0.00061 -3.13529 3.13113 -0.00356 0.01090 -3.13749 -3.13422 0.00058 3.13063 -0.01130 -0.00749 3.13377 -0.01297 3.14071 3.11175 -0.01776 -0.01147 -3.13792 3.09931 -0.02714 0.01139 -3.13350 3.14085 -0.00404 0.00071 -3.13759 3.12707 -0.01123 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000013 0.004749 0.000954 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.444999e-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 1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 12 13 13 14 14 15 15 15 16 17 17 18 18 19 19 20 20 22 21 39 21 4 5 6 8 10 7 11 9 12 13 15 9 23 24 17 18 14 25 26 27 28 16 29 16 21 30 31 32 33 19 34 20 35 22 36 22 37 38 1.4056 0.9946 1.2553 1.4208 1.4437 1.4136 1.4056 1.4725 1.4279 1.4086 1.4013 1.503 1.4198 1.5129 1.4331 1.0891 1.0892 1.4266 1.4252 1.416 1.0947 1.1069 1.1025 1.1065 1.4077 1.0959 1.418 1.4851 1.1065 1.1039 1.1031 1.0933 1.4098 1.0959 1.4113 1.0938 1.4155 1.0961 1.4141 1.096 1.0956 -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 = -0.0001|-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 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 21 4 4 5 3 3 8 3 3 7 3 3 9 5 5 13 4 4 9 6 6 8 4 4 17 5 5 14 6 6 6 26 26 27 7 7 16 11 11 16 7 7 7 30 30 31 13 13 14 10 10 19 10 10 20 17 17 22 18 18 22 1 1 2 19 19 20 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 39 5 6 6 8 10 10 7 11 11 9 12 12 13 15 15 9 23 23 8 24 24 17 18 18 14 25 25 26 27 28 27 28 28 16 29 29 16 21 21 30 31 32 31 32 32 14 33 33 19 34 34 20 35 35 22 36 36 22 37 37 2 14 14 20 38 38 108.5886 126.8206 109.4261 123.256 106.7201 125.0741 128.1695 120.303 118.8036 120.8576 107.2888 122.7948 129.8959 117.7094 121.5937 120.6969 108.411 124.7825 126.6967 108.1527 124.9237 126.9207 118.9332 123.151 117.894 120.4278 120.3164 119.2504 112.3655 109.0902 112.703 107.833 107.0167 107.6125 121.8771 118.6013 119.5193 119.5113 118.1743 122.3141 110.7061 111.5151 111.0007 106.584 107.9187 108.9481 119.6068 121.0134 119.3786 121.1236 118.9993 119.8701 120.8624 119.9074 119.2066 120.3366 119.6284 120.0313 120.5955 119.407 119.9918 121.4822 112.5559 125.9619 119.1813 120.3993 120.4191 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 39 39 5 5 6 6 4 4 6 6 4 4 5 5 3 3 10 10 3 3 8 8 3 3 11 11 3 3 7 7 3 3 12 12 3 3 3 9 9 9 5 5 15 15 5 5 5 13 13 13 4 4 23 23 4 4 18 18 4 4 17 17 5 5 25 25 7 7 29 29 11 11 21 21 11 11 16 16 10 10 34 34 10 10 35 35 17 17 36 36 18 18 37 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 21 21 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 10 10 10 10 7 7 7 7 11 11 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 9 9 9 9 17 17 17 17 18 18 18 18 14 14 14 14 16 16 16 16 16 16 16 16 21 21 21 21 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 2 14 8 10 8 10 7 11 7 11 9 12 9 12 9 23 9 23 17 18 17 18 13 15 13 15 14 25 14 25 8 24 8 24 26 27 28 26 27 28 16 29 16 29 30 31 32 30 31 32 6 24 6 24 19 34 19 34 20 35 20 35 16 21 16 21 14 33 14 33 13 33 13 33 1 2 1 2 22 36 22 36 22 37 22 37 20 38 20 38 19 38 19 0.0317 -179.9812 -172.3649 9.6785 -0.304 -178.2606 66.2146 -115.9424 -104.8241 73.0189 0.3756 -178.1263 172.7776 -5.7243 0.1158 -176.2865 177.9886 1.5864 -148.7928 32.9426 33.6967 -144.5679 178.9203 -1.1557 1.1221 -178.9538 -178.3964 2.4526 -0.5658 -179.7168 -0.2977 179.1147 178.0608 -2.5268 55.0025 174.5293 -66.0069 -123.1329 -3.6061 115.8576 -0.824 179.7373 179.2513 -0.1874 -80.0867 38.4025 160.084 99.835 -141.6757 -19.9942 0.1136 -179.2838 176.4281 -2.9693 -178.231 2.7276 0.125 -178.9164 178.8528 0.6311 0.5712 -177.6504 -0.3262 179.8639 178.8338 -0.9761 -0.0389 -179.6404 179.3947 -0.2068 0.6252 -179.7667 -179.5731 0.035 179.3476 -0.666 -0.4567 179.5298 -0.7413 179.9547 178.2919 -1.0121 -0.6593 -179.7869 177.5747 -1.553 0.6548 -179.5372 179.956 -0.236 0.0383 -179.7696 179.1608 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 274.2087999999998 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6.554606 8.204635 7.958350 6.255091 8.700514 5.022481 2.707323 4.253632 1.785527 0.000000 5.784190 4.423603 2.955386 4.216221 3.153795 2.183332 4.242378 4.383018 3.340218 5.455122 2.982003 1.106473 4.979813 3.980324 5.076674 4.887834 6.690878 5.766740 7.916934 7.153332 4.559125 8.126565 5.400311 3.722305 2.657063 1.779410 1.782692 0.000000 4.833057 5.845010 4.653891 5.371552 3.429268 5.596461 2.169454 6.553955 6.669955 5.311860 3.906961 5.727108 1.095915 3.434233 2.737760 2.168590 6.128604 5.009177 6.611920 5.578503 4.707713 6.364429 7.433613 7.613541 5.001603 5.017688 6.705866 5.937592 0.000000 7.055041 7.095867 3.213121 3.079748 3.025080 4.264382 2.167260 4.098262 4.711550 2.844437 4.314320 5.173700 3.147170 4.881318 1.106543 4.404374 3.188900 3.322940 3.895277 3.993933 6.340966 4.254032 4.703535 5.676929 5.128473 4.863851 5.990987 5.771151 3.285022 0.000000 7.167085 6.995382 2.675424 2.999491 2.771750 3.189679 2.175407 3.616114 3.717761 3.576381 4.139148 3.866572 3.390478 4.885886 1.103916 4.583913 4.110185 4.345509 5.181626 5.361573 6.336872 5.731249 4.401718 4.534457 4.865863 3.444421 4.537076 4.669798 3.682722 1.772109 0.000000 6.837362 7.249489 3.996079 4.378683 3.456936 4.747153 2.168327 5.262560 5.458260 4.497347 4.617614 5.184615 2.668451 4.867511 1.103064 4.064058 4.951868 4.853967 5.659110 5.561595 6.332724 5.938060 6.008656 6.308320 5.583755 4.518686 5.961318 5.817639 2.419589 1.786690 1.796156 0.000000 2.422730 4.019240 5.364457 6.339977 3.921260 6.231784 3.463161 7.568473 7.512341 6.349208 3.436087 6.049436 2.182367 2.174224 4.730627 1.093292 7.479738 5.644625 7.938923 6.232859 2.764824 7.382209 8.537266 8.438908 4.334608 5.485263 7.089503 5.791085 2.511010 5.263240 5.523078 4.757903 0.000000 9.394497 8.691513 4.014780 2.691135 4.882756 4.738307 4.996054 2.831849 4.178266 2.179927 6.041035 6.189874 6.238622 7.106406 4.271479 7.186686 1.095878 3.436367 2.174260 3.912785 8.361159 3.442074 2.507307 4.921379 6.312237 6.464499 6.696826 6.824515 6.644909 3.476295 4.055970 5.111483 8.168636 0.000000 5.485119 4.775363 2.907632 2.790427 2.643106 4.225430 3.290049 4.087159 4.789737 2.186869 2.829330 5.194378 3.921033 3.573511 4.068712 4.055320 3.440524 1.093840 3.915813 2.166733 4.481303 3.437507 4.703223 5.843920 3.058947 5.441219 6.170346 5.131579 4.748728 3.742762 4.519919 4.999084 4.936855 4.348950 0.000000 10.200551 9.769270 5.919303 4.668293 6.398813 6.932561 6.290442 5.159472 6.550286 3.457967 7.385748 8.354167 7.206839 8.184901 5.648966 8.097456 2.171816 3.918658 1.096071 3.436394 9.354973 2.181233 4.798804 7.351997 7.732570 8.554149 8.998465 8.850289 7.431835 4.587406 5.846603 6.290381 8.912092 2.497518 5.011839 0.000000 6.743534 6.523086 5.212913 4.716029 4.876670 6.577240 4.996133 5.938905 6.949019 3.453927 5.080259 7.625814 5.274299 5.376354 5.448215 5.463256 3.912992 2.170651 3.436205 1.095960 6.115369 2.179491 6.238357 7.994167 5.401943 7.780409 8.596429 7.605366 5.738210 4.744757 6.135653 6.143799 6.039195 5.008721 2.483290 4.346612 0.000000 9.093442 8.894641 6.383797 5.429224 6.405815 7.663279 6.293318 6.364256 7.656855 3.957743 7.024634 8.943874 6.808833 7.501321 6.135465 7.393203 3.444643 3.447355 2.184767 2.183752 8.447427 1.095578 6.294498 8.617520 7.393501 9.097909 9.789625 9.179284 7.037505 5.123888 6.697173 6.733290 8.015000 4.347914 4.340583 2.518398 2.516676 0.000000 0.994598 2.381682 6.895457 7.954879 5.687671 7.505644 6.022858 9.039382 8.797270 8.099579 4.440404 7.067359 5.181494 3.257310 7.512154 3.774613 9.435175 7.192617 9.917853 7.813775 1.963742 9.188926 10.006547 9.596892 4.598113 6.856688 7.997727 6.299621 5.824383 8.001674 8.091214 7.821704 3.386738 10.204129 6.171059 10.989992 7.374473 9.795890 0.000000 0.3920795 0.2101782 0.1690198 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= 248 249 249 249 249 MxSgAt= 39 MxSgA2= 39. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 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= 13861 NPrTT= 71389 LenC2= 12401 LenP2D= 39891. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 5.38D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 248 248 248 248 248 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -937.787852731819 -937.931545776624 -0.143693044805 -938.070176094100 -0.138630317476 -937.203561551278 0.866614542822 -938.116552922530 -0.912991371252 -938.197314203500 -0.080761280970 -938.202247428505 -0.004933225005 -938.202579875684 -0.000332447179 -938.202616478645 -0.000036602961 -938.202633070050 -0.000016591405 -938.202620580344 0.000012489706 -938.202620744854 -0.000000164510 -938.202620900331 -0.000000155477 -938.202621115340 -0.000000215009 -938.202621142790 -0.000000027450 -938.202621143169 -0.000000000378 -938.202621143208 -0.000000000039 -938.202621143237 -0.000000000029 -938.202621143 18 9.344347179044e+02 -5.611218451270e+03 2.025265697340e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916089. IVT= 215224 IEndB= 215224 NGot= 939524096 MDV= 414898568 LenX= 414898568 LenY= 414833611 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.06790448e-01 1.87599576e-01 1.12218140e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.019173664 0.014326594 0.019635902 -0.009111513 -0.022699358 -0.067881765 -0.005147358 -0.001651615 -0.002628800 0.001308102 -0.002651994 0.000504665 -0.003225221 -0.002529611 -0.004030464 -0.005150480 0.004847354 0.001158555 -0.002109414 -0.002152193 -0.000549153 0.003742958 -0.002113686 0.003649224 0.001744106 0.005994291 0.002648241 0.003803094 -0.012316484 -0.003395320 -0.002809471 -0.004067152 -0.004936448 0.010189148 -0.008328490 -0.000851690 0.001787307 0.002354280 0.004519219 0.003740399 -0.000711556 -0.007722065 -0.014615830 -0.003649450 0.007429810 0.010770516 0.006806480 0.005893874 -0.006777407 -0.002175367 0.001355870 0.007439061 0.002738098 -0.002344075 -0.009450543 0.001341369 0.004558323 0.007150222 0.006915970 -0.003275395 0.004606851 0.014477571 0.045508333 -0.002564191 0.010849700 0.002853842 -0.011858462 0.003938916 -0.002572078 -0.002474069 -0.012678813 -0.004312667 0.000214180 0.000760865 0.000991656 0.002810544 0.000928314 0.002731602 -0.002192220 -0.000648040 -0.000562784 0.004350845 -0.000247552 -0.002269890 -0.000570917 0.000173526 0.003159520 -0.000687888 0.000141254 0.000378170 -0.000809295 -0.001314018 -0.001911054 0.003997163 0.001548004 0.002718586 -0.000606967 -0.000681700 -0.001316539 -0.001321554 -0.003859287 0.001725003 0.002217627 -0.000547449 -0.002401929 -0.003936180 0.000942183 0.002778213 0.002564355 0.003510603 -0.001675389 -0.001220972 0.005055208 0.001350498 -0.004970191 -0.002626762 -0.000911603 0.067881765 0.009571925 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -938.213300367908 -938.213313292364 -0.000012924456 -938.213311810962 0.000001481402 -938.213313477142 -0.000001666180 -938.213313515241 -0.000000038098 -938.213313521504 -0.000000006264 -938.213313521994 -0.000000000489 -938.213313521990 0.000000000003 -938.213313521977 0.000000000014 -938.213313522 9 9.335007396518e+02 -5.574211435464e+03 2.007280616727e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916089. IVT= 215224 IEndB= 215224 NGot= 939524096 MDV= 414898568 LenX= 414898568 LenY= 414833611 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= 32385 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.815120 -18.769546 -14.048955 -10.043155 -9.962701 -9.941627 -9.938876 -9.931220 -9.927832 -9.927537 -9.927446 -9.923272 -9.919534 -9.904498 -9.903937 -9.902675 -9.902267 -9.901684 -9.899579 -9.898209 -9.885792 -9.884808 -1.019849 -0.939036 -0.904789 -0.805153 -0.774907 -0.740631 -0.723213 -0.706962 -0.675336 -0.671484 -0.668941 -0.654169 -0.606492 -0.593594 -0.572528 -0.548820 -0.543895 -0.541169 -0.513539 -0.508526 -0.475688 -0.457832 -0.445178 -0.433934 -0.425862 -0.410044 -0.407907 -0.403339 -0.401147 -0.397260 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5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13236 0.85938 0.95241 0.89328 1.03076 1.22863 1.18610 0.26469 0.47705 0.41631 1.13254 0.85916 0.97563 0.85940 1.26186 1.06225 1.04925 0.44997 0.38616 0.21262 1.15917 0.83096 0.81616 0.79062 0.97438 0.98986 1.12345 0.13555 0.15700 0.39538 1.17431 0.81402 0.75389 0.33630 0.79569 0.92047 0.87646 -0.08232 -0.06654 0.19844 1.17434 0.81390 0.75596 0.39205 0.83569 0.82725 0.92071 -0.00354 0.17583 -0.15530 1.17439 0.81417 0.75989 0.29993 0.93417 0.78573 0.83772 -0.05667 -0.07008 0.19740 1.17445 0.81382 0.76198 0.41606 0.89257 0.76693 0.90052 -0.04687 0.11994 -0.15950 1.17432 0.81415 0.74439 0.54821 0.93398 0.88047 0.82069 0.20400 0.04403 0.25228 1.17432 0.81420 0.74416 0.53323 0.88595 0.92170 0.82908 0.04640 0.19547 0.27044 1.17435 0.81386 0.75313 0.44733 0.90131 0.90325 0.79990 -0.13432 -0.10977 0.13833 1.17437 0.81387 0.75204 0.58761 0.89198 0.77071 0.95428 0.12846 0.20901 0.24729 1.17417 0.81433 0.72180 0.72212 0.89948 0.91142 0.93016 0.18055 0.21400 0.22806 1.17438 0.81402 0.75169 0.56034 0.88974 0.78886 0.93820 0.04805 0.21425 0.19077 1.17432 0.81397 0.75338 0.44164 0.88613 0.82869 0.90766 -0.06081 0.16518 -0.18627 1.17416 0.81426 0.72125 0.74591 0.90679 0.93618 0.89974 0.19367 0.23800 0.19621 1.17440 0.81398 0.75423 0.58618 0.92605 0.77110 0.90768 0.15724 0.20906 0.04967 1.17438 0.81401 0.75070 0.56214 0.89055 0.93275 0.78848 0.15130 0.12794 0.21984 1.17437 0.81395 0.75089 0.55258 0.90956 0.91087 0.79465 0.20019 0.01176 0.24086 1.17442 0.81413 0.75417 0.52644 0.90653 0.91389 0.78380 0.15764 -0.02875 0.23220 1.17441 0.81412 0.75414 0.52980 0.89593 0.92794 0.78052 0.06669 0.09382 0.20671 1.17464 0.81383 0.80547 0.24355 0.82531 0.73706 0.87836 0.13037 0.16502 0.12713 1.17441 0.81417 0.75394 0.53363 0.88641 0.93213 0.78551 0.03352 0.12700 0.20833 0.51441 0.23234 0.51423 0.23731 0.50832 0.18551 0.50767 0.25646 0.50911 0.25036 0.50858 0.24673 0.51508 0.24449 0.50388 0.22419 0.50651 0.24153 0.51096 0.26358 0.51120 0.21227 0.51633 0.24090 0.51749 0.23173 0.51629 0.25998 0.51638 0.25841 0.51598 0.25606 0.47211 0.14252 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 N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.440959 -0.248824 -0.372539 0.279289 0.263106 0.323360 0.360090 -0.416526 -0.414969 0.312632 -0.529626 -0.796079 -0.370298 0.276119 -0.826174 -0.349602 -0.412100 -0.359682 -0.234479 -0.244075 0.099269 -0.249047 0.253252 0.248456 0.306169 0.235875 0.240527 0.244692 0.240438 0.271932 0.251955 0.225464 0.276528 0.242769 0.250774 0.223729 0.225212 0.227969 0.385370 0.00000 3.76272241e-01 4.58231487e-02 1.15284783e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9564 0.1165 2.9302 3.0846 -117.0019 -119.6651 -131.7676 2.5437 0.4122 0.7333 5.8096 3.1465 -8.9561 2.5437 0.4122 0.7333 44.7685 31.5326 32.2477 -4.5176 43.0632 4.2098 -4.1620 10.2813 -14.9670 -16.9476 -4365.1864 -2437.5298 -1223.1476 332.9469 20.5143 121.0386 -119.5150 343.1384 -190.0187 -1244.5851 -1116.3609 -663.0605 -58.8528 44.7085 86.7814 0 -938.2133135 4.767E-9 2.445E-5 4.3193275,2.3393191,-6.6586466,1.8911959,0.3064278,0.5451935 C01 [X(C19H17N1O2)] 0.3762722 0.0458231 1.1528478 @ -0.000030614 -0.000038358 -0.000053458 0.000020049 -0.000005010 -0.000019710 0.000017585 -0.000013901 -0.000023412 0.000011306 0.000077254 0.000020332 -0.000021418 -0.000018608 -0.000003882 0.000030022 0.000002039 0.000039837 0.000017799 0.000019356 -0.000002305 -0.000016955 -0.000079311 0.000054566 -0.000034314 0.000036875 -0.000084785 -0.000012354 -0.000021457 -0.000038334 -0.000010992 -0.000016377 0.000011699 -0.000022090 -0.000004564 0.000022303 -0.000017042 -0.000015619 0.000019091 0.000036901 -0.000003992 -0.000059754 0.000023032 0.000022132 -0.000005839 0.000000601 0.000000576 -0.000009066 -0.000008915 -0.000003906 0.000004276 0.000003605 -0.000004916 0.000001980 0.000012069 -0.000002341 -0.000004431 -0.000007448 -0.000003005 -0.000004054 -0.000015465 0.000038815 0.000128337 -0.000001163 0.000004599 0.000000331 0.000020588 0.000008880 0.000010952 0.000020120 0.000018302 0.000000379 0.000011924 0.000008709 0.000002052 -0.000001924 -0.000008958 -0.000004111 0.000006030 0.000007707 0.000003265 -0.000007130 -0.000005706 0.000005510 -0.000001723 0.000002381 -0.000012036 -0.000005007 -0.000013759 -0.000000478 -0.000000783 -0.000003897 0.000014616 -0.000017976 0.000001232 -0.000008250 -0.000000033 -0.000002479 -0.000003327 0.000002360 0.000016808 -0.000004026 -0.000008842 0.000008641 0.000006230 0.000005805 -0.000000549 -0.000007694 -0.000004733 -0.000001139 0.000002857 0.000007486 -0.000006326 -0.000007292 -0.000000358 -0.000000130 0.000007634 274.2087999999998 AuxInfo=1/0/N:15,12,22,19,20,17,18,13,9,16,8,11,7,6,10,14,4,5,21,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:39OO1NC3C3C3C3C3C3C3C3CC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s4;s6s8;s4;s5;s6;s7;s11;s7;s13s14;s10;s10;s17;s18;s1s2s14;s19s20;s8;s9;s11;s12;s12;s12;s13;s15;s15;s15;s16;s17;s18;s19;s20;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000213321 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C19H17NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.2087999999998 0 1 AuxInfo=1/0/N:15,12,22,19,20,17,18,13,9,16,8,11,7,6,10,14,4,5,21,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:39OO1NC3C3C3C3C3C3C3C3CC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s4;s6s8;s4;s5;s6;s7;s11;s7;s13s14;s10;s10;s17;s18;s1s2s14;s19s20;s8;s9;s11;s12;s12;s12;s13;s15;s15;s15;s16;s17;s18;s19;s20;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17719.inp" -scrdir="/scratch/" chk=000213321-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 000213321 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000175 0.000045 0.068813 0.019671 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.160847e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1695.2167990887 254 596 254 77 77 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 0 274.2087999999998 AuxInfo=1/0/N:15,12,22,19,20,17,18,13,9,16,8,11,7,6,10,14,4,5,21,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:39OO1NC3C3C3C3C3C3C3C3CC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s4;s6s8;s4;s5;s6;s7;s11;s7;s13s14;s10;s10;s17;s18;s1s2s14;s19s20;s8;s9;s11;s12;s12;s12;s13;s15;s15;s15;s16;s17;s18;s19;s20;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322637 0.000000 6.138121 5.189640 0.000000 7.200404 6.233817 1.420802 0.000000 4.856089 4.307987 1.443747 2.561600 0.000000 6.819458 5.650871 1.413615 2.313652 2.514179 0.000000 5.078824 5.158926 2.490691 3.282818 1.427868 3.507554 0.000000 8.328372 7.148737 2.267930 1.405603 3.670217 2.295393 4.432104 0.000000 8.126568 6.841128 2.266997 2.302623 3.650549 1.401280 4.538323 1.433146 0.000000 7.329891 6.590708 2.567347 1.472481 3.138907 3.732672 3.536079 2.588832 3.741463 0.000000 3.706039 2.900161 2.455275 3.590254 1.408634 3.234968 2.467046 4.632545 4.467433 4.077870 0.000000 6.444782 5.309230 2.561019 3.750579 3.022443 1.502985 3.925576 3.772157 2.631394 5.095186 3.342557 0.000000 4.191667 4.884060 3.768221 4.614768 2.437190 4.733353 1.419783 5.818230 5.877298 4.677212 2.811054 4.865651 0.000000 2.404695 2.443530 3.760271 4.849849 2.451464 4.545876 2.858162 5.980111 5.829997 5.111729 1.416001 4.419491 2.442282 0.000000 6.554159 6.647437 2.949334 3.283345 2.567289 3.815750 1.512868 4.228670 4.498489 3.474024 3.860021 4.456095 2.549037 4.370904 0.000000 2.784060 3.712960 4.271300 5.265153 2.828003 5.165456 2.471482 6.478490 6.428474 5.359106 2.448287 5.084921 1.407671 1.418041 3.853324 0.000000 8.642299 8.003192 3.777510 2.497203 4.426012 4.767410 4.556656 3.110158 4.461172 1.426625 5.468564 6.196505 5.685177 6.446164 4.069947 6.534238 0.000000 6.465461 5.859328 3.140325 2.548482 3.157129 4.476012 3.548986 3.812017 4.787719 1.425235 3.710750 5.644696 4.338069 4.491748 3.919472 4.761000 2.443162 0.000000 9.140019 8.675143 4.993577 3.801326 5.404665 6.097266 5.380714 4.493155 5.854740 2.470223 6.329860 7.493048 6.292282 7.128306 4.920970 7.104992 1.409807 2.822608 0.000000 7.114478 6.749898 4.529005 3.834360 4.421659 5.871699 4.550343 5.005617 6.108002 2.467105 4.890286 7.042573 5.098268 5.422056 4.786690 5.511255 2.817080 1.411277 2.440283 0.000000 1.405617 1.255343 4.942455 6.022011 3.792277 5.573297 4.342506 7.079375 6.847269 6.278444 2.489214 5.266734 3.820701 1.485057 5.855268 2.543160 7.652331 5.514694 8.273596 6.347621 0.000000 8.458884 8.130957 5.306903 4.333724 5.410485 6.572070 5.382994 5.292266 6.567770 2.862167 6.095942 7.867909 6.038152 6.693401 5.237974 6.660078 2.450885 2.454148 1.415450 1.414090 7.706714 0.000000 9.307031 8.087819 3.318658 2.215512 4.682079 3.348103 5.365894 1.089116 2.259548 2.948779 5.636425 4.791832 6.752376 6.975687 5.008828 7.455037 3.016190 4.244704 4.310139 5.245815 8.055899 5.283808 0.000000 8.967940 7.580424 3.317736 3.356634 4.651097 2.212996 5.521469 2.261754 1.089167 4.758390 5.383334 3.000445 6.839357 6.733589 5.418129 7.368977 5.346928 5.840896 6.741574 7.141111 7.674215 7.538775 2.738625 0.000000 4.056663 2.575091 2.676457 3.731119 2.177031 3.189535 3.459422 4.579653 4.318476 4.341612 1.094724 3.268728 3.905689 2.172176 4.742347 3.436801 5.764419 4.003367 6.669143 5.224078 2.675674 6.451308 5.542839 5.143024 0.000000 6.160161 5.416811 2.880929 4.157340 2.939271 2.179496 3.476992 4.373651 3.372767 5.385180 3.361483 1.106879 4.269385 4.182523 3.976208 4.584117 6.455064 5.881012 7.703425 7.226033 5.145139 8.047222 5.417710 3.802290 3.603808 0.000000 7.425134 6.201087 3.446037 4.437376 4.091294 2.135026 4.933081 4.122804 2.763337 5.865837 4.427199 1.102493 5.899217 5.490063 5.280919 6.150774 6.851058 6.554606 8.204635 7.958349 6.255091 8.700514 5.022481 2.707323 4.253632 1.785526 0.000000 5.784190 4.423603 2.955385 4.216221 3.153795 2.183332 4.242378 4.383018 3.340218 5.455122 2.982003 1.106473 4.979813 3.980324 5.076674 4.887833 6.690878 5.766740 7.916934 7.153332 4.559125 8.126565 5.400311 3.722306 2.657063 1.779410 1.782692 0.000000 4.833056 5.845010 4.653891 5.371552 3.429268 5.596461 2.169454 6.553954 6.669955 5.311860 3.906960 5.727108 1.095915 3.434233 2.737760 2.168590 6.128604 5.009177 6.611920 5.578503 4.707713 6.364430 7.433613 7.613541 5.001603 5.017688 6.705865 5.937592 0.000000 7.055041 7.095867 3.213122 3.079748 3.025080 4.264382 2.167260 4.098262 4.711550 2.844437 4.314319 5.173700 3.147170 4.881317 1.106543 4.404374 3.188901 3.322940 3.895277 3.993933 6.340966 4.254033 4.703536 5.676930 5.128474 4.863851 5.990987 5.771151 3.285022 0.000000 7.167084 6.995381 2.675424 2.999491 2.771750 3.189679 2.175407 3.616113 3.717761 3.576381 4.139147 3.866571 3.390478 4.885886 1.103916 4.583913 4.110185 4.345509 5.181625 5.361573 6.336872 5.731250 4.401718 4.534458 4.865863 3.444421 4.537075 4.669798 3.682721 1.772109 0.000000 6.837362 7.249489 3.996080 4.378683 3.456937 4.747153 2.168328 5.262560 5.458259 4.497348 4.617614 5.184615 2.668451 4.867511 1.103065 4.064059 4.951868 4.853967 5.659109 5.561596 6.332725 5.938061 6.008656 6.308320 5.583755 4.518686 5.961317 5.817639 2.419589 1.786690 1.796156 0.000000 2.422730 4.019240 5.364456 6.339978 3.921260 6.231784 3.463161 7.568472 7.512341 6.349207 3.436087 6.049436 2.182366 2.174223 4.730627 1.093291 7.479738 5.644624 7.938922 6.232859 2.764824 7.382209 8.537266 8.438908 4.334608 5.485263 7.089503 5.791085 2.511009 5.263240 5.523078 4.757904 0.000000 9.394496 8.691513 4.014780 2.691135 4.882756 4.738307 4.996054 2.831850 4.178267 2.179927 6.041035 6.189874 6.238622 7.106406 4.271479 7.186686 1.095877 3.436367 2.174260 3.912784 8.361159 3.442074 2.507308 4.921380 6.312237 6.464500 6.696826 6.824515 6.644909 3.476295 4.055970 5.111483 8.168635 0.000000 5.485119 4.775363 2.907632 2.790427 2.643106 4.225431 3.290048 4.087159 4.789738 2.186869 2.829330 5.194378 3.921033 3.573511 4.068712 4.055320 3.440524 1.093840 3.915812 2.166733 4.481303 3.437507 4.703224 5.843921 3.058947 5.441219 6.170345 5.131579 4.748727 3.742762 4.519918 4.999084 4.936855 4.348950 0.000000 10.200551 9.769270 5.919303 4.668293 6.398814 6.932562 6.290442 5.159472 6.550286 3.457967 7.385748 8.354167 7.206840 8.184902 5.648966 8.097456 2.171816 3.918658 1.096072 3.436394 9.354974 2.181233 4.798804 7.351998 7.732571 8.554149 8.998465 8.850289 7.431835 4.587406 5.846603 6.290381 8.912092 2.497518 5.011840 0.000000 6.743533 6.523085 5.212912 4.716029 4.876670 6.577240 4.996132 5.938904 6.949018 3.453926 5.080259 7.625813 5.274299 5.376354 5.448214 5.463256 3.912992 2.170650 3.436205 1.095960 6.115369 2.179491 6.238358 7.994167 5.401942 7.780409 8.596428 7.605366 5.738209 4.744757 6.135652 6.143799 6.039194 5.008720 2.483290 4.346613 0.000000 9.093441 8.894641 6.383797 5.429224 6.405816 7.663279 6.293318 6.364256 7.656855 3.957743 7.024634 8.943874 6.808833 7.501321 6.135465 7.393204 3.444644 3.447355 2.184766 2.183752 8.447428 1.095577 6.294498 8.617521 7.393502 9.097909 9.789624 9.179284 7.037505 5.123888 6.697173 6.733290 8.015000 4.347913 4.340583 2.518399 2.516676 0.000000 0.994599 2.381682 6.895456 7.954879 5.687671 7.505645 6.022858 9.039382 8.797270 8.099579 4.440404 7.067359 5.181494 3.257311 7.512153 3.774613 9.435175 7.192617 9.917853 7.813775 1.963742 9.188927 10.006548 9.596893 4.598113 6.856688 7.997726 6.299621 5.824383 8.001674 8.091214 7.821705 3.386739 10.204129 6.171059 10.989992 7.374472 9.795891 0.000000 C19H17NO2 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 0 274.2087999999998 AuxInfo=1/0/N:15,12,22,19,20,17,18,13,9,16,8,11,7,6,10,14,4,5,21,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:39OO1NC3C3C3C3C3C3C3C3CC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s4;s6s8;s4;s5;s6;s7;s11;s7;s13s14;s10;s10;s17;s18;s1s2s14;s19s20;s8;s9;s11;s12;s12;s12;s13;s15;s15;s15;s16;s17;s18;s19;s20;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3920795 0.2101782 0.1690198 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= 13861 NPrTT= 71389 LenC2= 12401 LenP2D= 39891. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 5.38D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 248 248 248 248 248 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -937.815049016153 -937.947642723298 -0.132593707144 -938.045755800518 -0.098113077220 -937.278633460983 0.767122339535 -938.144696338783 -0.866062877800 -938.198275181012 -0.053578842229 -938.212761210672 -0.014486029660 -938.213309692584 -0.000548481911 -938.213366561044 -0.000056868460 -938.213394805982 -0.000028244938 -938.213302790022 0.000092015960 -938.213306473235 -0.000003683213 -938.213303409339 0.000003063897 -938.213307168818 -0.000003759479 -938.213307333701 -0.000000164883 -938.213307334568 -0.000000000867 -938.213307334753 -0.000000000185 -938.213307334826 -0.000000000073 -938.213307334780 0.000000000046 -938.213307335 19 9.335007807963e+02 -5.574211482730e+03 2.007280595511e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 215644 IEndB= 215644 NGot= 402653184 MDV= 402518951 LenX= 402518951 LenY= 402453994 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= 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= 402652536 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= 800000000 NMat= 120 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= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.36D-14 1.00D-09 XBig12= 5.91D+02 1.63D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.36D-14 1.00D-09 XBig12= 1.14D+02 2.59D+00. 117 vectors produced by pass 2 Test12= 1.36D-14 1.00D-09 XBig12= 6.54D-01 1.05D-01. 117 vectors produced by pass 3 Test12= 1.36D-14 1.00D-09 XBig12= 3.30D-04 1.55D-03. 88 vectors produced by pass 4 Test12= 1.36D-14 1.00D-09 XBig12= 5.85D-08 2.73D-05. 11 vectors produced by pass 5 Test12= 1.36D-14 1.00D-09 XBig12= 6.37D-12 3.03D-07. 3 vectors produced by pass 6 Test12= 1.36D-14 1.00D-09 XBig12= 3.19D-15 4.73D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 570 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 224.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 271.655 -0.033 244.301 16.051 -9.133 157.634 492.749 16.677 482.284 52.796 -39.065 317.047 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6019.200S 2017-11-17T07:34:21.000+01:00 -18.81512 -18.76955 -14.04896 -10.04315 -9.96269 -9.94162 -9.93888 -9.93121 -9.92784 -9.92754 -9.92744 -9.92327 -9.91954 -9.90450 -9.90395 -9.90268 -9.90227 -9.90170 -9.89959 -9.89821 -9.88578 -9.88480 -1.01985 -0.93904 -0.90479 -0.80515 -0.77491 -0.74063 -0.72321 -0.70696 -0.67534 -0.67149 -0.66894 -0.65417 -0.60649 -0.59359 -0.57253 -0.54882 -0.54389 -0.54117 -0.51354 -0.50853 -0.47569 -0.45783 -0.44518 -0.43393 -0.42586 -0.41004 -0.40791 -0.40334 -0.40115 -0.39726 -0.38549 -0.38443 -0.37718 -0.37429 -0.37005 -0.35878 -0.35383 -0.34862 -0.34617 -0.34174 -0.32997 -0.32571 -0.32547 -0.31772 -0.31291 -0.30383 -0.29670 -0.28054 -0.24828 -0.24094 -0.23938 -0.23498 -0.22359 -0.20928 -0.17011 -0.09662 -0.06195 -0.04796 -0.03436 -0.00820 0.01375 0.03439 0.04369 0.08029 0.08304 0.08811 0.09757 0.09865 0.10959 0.11938 0.12411 0.13151 0.13222 0.13446 0.14005 0.14241 0.14510 0.14805 0.15229 0.15460 0.16287 0.16535 0.17126 0.17825 0.18227 0.19641 0.19845 0.20092 0.20805 0.20936 0.21711 0.22188 0.22363 0.22927 0.24090 0.24801 0.25398 0.25912 0.26643 0.27056 0.27661 0.28695 0.30142 0.30339 0.31455 0.32147 0.32557 0.33059 0.33566 0.33938 0.34319 0.34817 0.35134 0.35548 0.35974 0.36498 0.36786 0.37590 0.38218 0.38660 0.39123 0.39742 0.39788 0.40503 0.40771 0.41316 0.42228 0.42702 0.43178 0.43700 0.44878 0.45459 0.46173 0.46380 0.47366 0.47581 0.48627 0.48776 0.49108 0.50079 0.52200 0.52439 0.55089 0.55402 0.56554 0.57233 0.59011 0.59934 0.60733 0.61151 0.61834 0.62715 0.63838 0.64518 0.64946 0.65716 0.66715 0.67503 0.68164 0.69005 0.70453 0.72313 0.74020 0.74912 0.77534 0.79775 0.80600 0.82566 0.84154 0.85152 0.86948 0.88587 0.90981 0.92643 0.93599 0.94119 0.95128 0.96706 0.97471 0.98798 0.99711 1.00337 1.01558 1.03422 1.05387 1.07636 1.07930 1.09175 1.10445 1.11090 1.12572 1.12988 1.14893 1.15929 1.18514 1.20786 1.22667 1.24053 1.26297 1.27887 1.30210 1.32529 1.35204 1.38214 1.39476 1.47633 1.51165 1.55886 1.59307 1.72141 22.27271 22.34075 22.45218 22.47220 22.51022 22.55296 22.56076 22.59060 22.60011 22.62381 22.63624 22.64885 22.66748 22.69140 22.70307 22.72218 22.76259 22.77887 22.78562 31.57035 41.45681 41.53866 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 N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.440963 -0.248833 -0.372598 0.279100 0.263400 0.323656 0.359960 -0.416590 -0.415000 0.312701 -0.529677 -0.796188 -0.370225 0.275989 -0.826252 -0.349561 -0.412036 -0.359826 -0.234417 -0.244142 0.099289 -0.249019 0.253285 0.248450 0.306175 0.235880 0.240540 0.244695 0.240436 0.271979 0.251934 0.225492 0.276543 0.242756 0.250799 0.223703 0.225233 0.227955 0.385374 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O N C C C C C C C C C C C C C C C C C C C -0.055589 -0.248833 -0.372598 0.279100 0.263400 0.323656 0.359960 -0.163304 -0.166550 0.312701 -0.223503 -0.075073 -0.129789 0.275989 -0.076846 -0.073018 -0.169280 -0.109027 -0.010714 -0.018909 0.099289 -0.021064 0.00000 -2.07039199e-01 -2.97691308e-01 1.15808834e+00 2.71654907e+02 -3.25235304e-02 2.44300569e+02 1.60507085e+01 -9.13303148e+00 1.57633610e+02 -8.1745 -4.9767 -2.4548 -0.0009 -0.0004 -0.0003 28.9096 41.0220 45.5411 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 28.8944 40.9968 45.5380 63.2994 79.7616 84.5930 107.2920 113.9143 129.8932 133.4167 168.5183 195.1915 221.7158 237.1969 293.7006 300.9642 310.4051 324.8563 342.4760 379.4284 407.2709 439.5618 446.7860 477.6252 515.7063 529.2180 555.9738 568.5597 612.4901 613.9160 625.4257 638.3199 660.7655 684.0016 692.8654 701.4371 721.2352 737.4662 744.4244 765.2854 780.9888 833.4856 849.4888 850.7444 852.4249 915.4889 924.9269 951.3169 972.7633 976.5926 986.4806 987.0219 992.4025 993.6946 1005.5400 1026.1577 1036.1940 1044.6302 1045.5103 1050.1264 1081.0628 1095.7829 1140.1876 1152.2891 1171.7460 1193.5409 1206.6258 1218.0797 1262.3332 1271.1642 1308.6617 1319.0918 1327.8544 1339.8827 1361.8203 1377.0909 1387.2014 1400.0570 1407.6773 1424.1246 1438.9324 1460.0268 1463.9994 1469.1308 1472.2605 1475.6451 1495.3913 1527.0968 1562.3389 1573.4417 1580.7913 1613.3230 1619.1966 1643.0789 2971.6267 2982.0623 3042.0853 3063.7526 3093.3152 3094.7404 3122.3145 3130.8640 3135.9120 3144.7410 3156.6877 3157.0885 3168.8703 3179.0635 3203.4367 3224.0216 3531.9253 6.0149 4.7551 5.0245 5.5708 3.7911 4.8231 3.0528 3.7613 1.0788 1.1883 4.5155 3.5422 4.3768 4.4733 4.4297 3.9576 3.5517 4.3635 6.0120 4.4840 2.8729 4.2711 3.5838 3.5541 3.4568 4.0803 2.2445 4.7326 1.9246 4.9220 3.2450 5.1979 4.4449 5.5940 4.8526 1.9293 4.7430 4.7129 3.1222 1.6170 1.4426 6.0697 1.2706 1.3647 1.3780 1.5116 4.5520 1.4916 1.7021 1.4539 5.0105 1.3698 1.3679 1.5405 2.9326 2.3281 2.0107 1.4539 1.6087 1.4900 1.6609 2.6005 1.6682 1.5484 1.0549 1.1220 2.1424 1.8492 1.9390 1.9946 1.9808 2.4488 2.8281 4.5610 3.1613 6.9552 5.3877 1.2328 1.2377 4.0869 2.6839 1.0792 1.0870 2.1675 1.1240 1.1937 3.1391 5.4407 5.2840 6.7810 6.0790 6.1154 6.7160 8.6960 1.0386 1.0382 1.0979 1.0948 1.0966 1.1006 1.0845 1.0879 1.0900 1.0935 1.0951 1.0936 1.0991 1.0951 1.0922 1.1038 1.0642 0.0030 0.0047 0.0061 0.0132 0.0142 0.0203 0.0207 0.0288 0.0107 0.0125 0.0756 0.0795 0.1268 0.1483 0.2251 0.2112 0.2016 0.2713 0.4155 0.3803 0.2808 0.4862 0.4215 0.4777 0.5417 0.6733 0.4088 0.9014 0.4254 1.0930 0.7479 1.2478 1.1434 1.5420 1.3725 0.5593 1.4537 1.5101 1.0194 0.5580 0.5184 2.4844 0.5402 0.5819 0.5899 0.7464 2.2944 0.7953 0.9490 0.8170 2.8728 0.7863 0.7937 0.8962 1.7470 1.4443 1.2720 0.9348 1.0361 0.9681 1.1437 1.8397 1.2778 1.2113 0.8533 0.9417 1.8378 1.6166 1.8204 1.8990 1.9986 2.5104 2.9379 4.8244 3.4543 7.7712 6.1084 1.4238 1.4451 4.8836 3.2741 1.3555 1.3727 2.7563 1.4355 1.5315 4.1359 7.4754 7.5991 9.8911 8.9502 9.3782 10.3744 13.8320 5.4034 5.4397 5.9861 6.0548 6.1820 6.2106 6.2292 6.2830 6.3156 6.3713 6.4293 6.4219 6.5029 6.5211 6.6038 6.7596 7.8215 0.1955 1.3100 0.3619 0.5457 0.6456 1.0012 0.3957 0.7133 0.5950 0.2487 0.2558 0.2356 0.3556 0.9935 1.5104 2.6041 0.9240 0.5812 5.9547 2.0761 0.1942 1.6424 5.6257 10.4944 20.2586 10.2680 25.6494 63.0277 59.8002 5.9566 6.5945 26.2873 7.6802 7.8056 8.8825 39.2399 4.7938 32.4059 16.6445 100.2024 24.2350 11.8478 0.2636 1.7111 15.9919 6.6863 4.1265 10.7925 1.0068 0.3043 1.2297 1.6546 3.1039 2.8652 94.0570 15.1243 215.9195 7.6949 9.6820 4.5904 7.6972 5.8507 103.3157 51.8501 0.0105 2.5218 7.2239 9.1849 10.8383 4.7505 1.8271 12.0146 100.0684 12.5843 11.1435 0.9055 13.8040 18.3185 2.2574 103.7397 66.0226 13.7726 15.7956 12.9954 25.1652 2.7897 31.6287 67.5227 9.5256 20.3310 2.4437 43.3813 46.9328 256.0862 45.7441 10.8223 16.1270 9.2318 21.7828 14.5237 3.7019 3.6514 12.2225 25.5264 35.1409 5.6892 10.9535 2.3654 8.6171 3.9006 52.7947 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.11 0.15 0.02 -0.13 0.22 0.07 -0.01 -0.05 -0.01 0.00 -0.01 -0.01 0.00 -0.06 -0.02 -0.05 -0.06 -0.06 0.02 -0.13 -0.05 -0.04 0.00 -0.05 -0.07 -0.03 -0.08 0.06 0.00 0.03 -0.03 0.01 0.00 -0.07 -0.08 -0.07 0.01 -0.12 -0.06 -0.05 0.03 -0.01 0.04 -0.19 -0.06 -0.02 -0.04 -0.04 0.07 0.08 0.00 0.09 -0.04 0.09 0.13 0.10 0.04 0.15 -0.02 0.13 -0.10 0.14 0.03 0.16 0.05 0.11 -0.04 0.02 -0.06 -0.10 -0.03 -0.11 -0.05 0.06 0.02 -0.08 -0.10 -0.08 -0.08 -0.07 -0.05 -0.05 -0.08 -0.08 0.03 -0.17 -0.09 0.02 -0.21 -0.09 0.07 -0.20 -0.03 0.05 -0.22 -0.06 -0.04 -0.03 -0.04 0.05 0.11 -0.04 0.08 -0.10 0.11 0.14 0.15 0.02 0.17 -0.06 0.18 0.21 0.07 0.14 -0.15 0.23 0.05 0.07 -0.11 0.01 -0.10 0.11 0.10 0.00 0.03 -0.04 0.00 0.03 -0.01 0.02 0.02 -0.03 0.00 0.03 -0.05 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