Gaussian 09 GINC-KIMIK2106 CBGUSER 000017395 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 244.2059999999999 0 1 AuxInfo=1/0/N:12,13,7,8,20,19,17,18,16,15,11,3,4,14,10,5,9,6,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.3,17.3,18.3,19.1/rA:42NN1CCCC3CCC3C3C3CCC2C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s5;s1;s1;s6;s9;s6;s7;s8;s2s5;s9;s10;s11s16;s10;s15;s18s19;s3;s3;s4;s4;s5;s7;s7;s8;s8;s11;s12;s12;s12;s13;s13;s13;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-667.inp" -scrdir="/scratch/" chk=000017395.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000017395 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 14 14 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 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 2 3 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 13 15 15 16 16 17 18 18 19 19 20 4 7 8 14 4 5 21 22 23 24 6 14 25 9 11 12 26 27 13 28 29 10 15 16 18 17 30 31 32 33 34 35 36 19 37 17 38 39 20 40 20 41 42 1.459 1.4636 1.4637 1.1605 1.5318 1.5532 1.0996 1.0959 1.0932 1.0982 1.4976 1.4864 1.0886 1.4045 1.3953 1.5193 1.0973 1.0929 1.5194 1.0972 1.0949 1.4152 1.4045 1.4045 1.4044 1.3918 1.0866 1.0956 1.0943 1.096 1.0939 1.0942 1.0962 1.3951 1.0825 1.3951 1.088 1.0862 1.3952 1.088 1.3916 1.0863 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 4 4 7 4 4 4 5 5 21 1 1 1 3 3 23 3 3 3 6 6 14 5 5 9 1 1 1 12 12 26 1 1 1 13 13 28 6 6 10 9 9 16 6 6 17 7 7 7 31 31 32 8 8 8 34 34 35 9 9 19 10 10 17 11 11 16 10 10 20 15 15 20 18 18 19 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 7 8 8 5 21 22 21 22 22 3 23 24 23 24 24 6 14 25 14 25 25 9 11 11 12 26 27 26 27 27 13 28 29 28 29 29 10 15 15 16 18 18 17 30 30 31 32 33 32 33 33 34 35 36 35 36 36 19 37 37 17 38 38 16 39 39 20 40 40 20 41 41 19 42 42 110.5833 110.5896 110.3219 112.4649 107.0634 112.8829 109.3948 111.1926 103.3046 110.2102 112.626 111.0219 107.4301 108.8763 106.5033 114.0054 109.2271 105.3723 111.3956 113.1211 102.9884 122.0179 117.3002 120.6819 111.1859 111.9764 111.6258 109.7613 104.4638 107.5037 111.1797 111.9449 110.5991 109.5722 105.6416 107.6532 119.269 121.4551 119.2759 119.2821 119.2789 121.439 120.0421 121.568 118.3892 111.7369 112.5245 109.5755 109.0039 107.2831 106.4503 112.1257 112.6914 109.3048 109.1967 106.994 106.2031 120.6721 124.472 114.8557 120.6789 120.5337 118.7873 120.0459 120.0261 119.928 120.6777 120.5405 118.7818 120.0548 120.0055 119.9397 120.0406 119.9513 120.0081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A76 A77 2 2 14 14 5 5 30 30 -1 -2 179.9352 estimate D2E/DX2|estimate D2E/DX2 179.3431 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 7 7 7 8 8 8 4 4 4 8 8 8 4 4 4 7 7 7 5 5 5 21 21 21 22 22 22 4 4 4 21 21 21 22 22 22 3 3 14 14 25 25 5 5 11 11 5 5 9 9 1 1 1 26 26 26 27 27 27 1 1 1 28 28 28 29 29 29 6 6 15 15 6 6 10 10 9 9 18 18 9 9 16 16 6 6 30 30 9 9 37 37 10 10 38 38 10 10 40 40 15 15 41 41 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 10 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 17 17 17 17 20 20 20 20 20 20 20 20 3 23 24 3 23 24 12 26 27 12 26 27 13 28 29 13 28 29 1 23 24 1 23 24 1 23 24 6 14 25 6 14 25 6 14 25 9 11 9 11 9 11 10 15 10 15 17 30 17 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 16 18 16 18 19 37 19 37 17 38 17 38 20 40 20 40 16 39 16 39 20 41 20 41 11 39 11 39 19 42 19 42 18 42 18 42 -59.9949 -179.9449 60.7227 177.5003 57.5503 -61.7821 177.346 -59.4629 61.1262 -59.993 63.1981 -176.2128 -57.345 65.573 -174.3799 179.9976 -57.0843 62.9627 -60.0837 62.9589 177.9205 179.7302 -57.2272 57.7345 66.7237 -170.2337 -55.272 -55.6149 179.0571 69.0127 63.2143 -62.1137 -172.1581 176.6781 51.3501 -58.6944 118.8904 -61.1033 -116.9387 63.0676 -1.4862 178.52 -179.999 -0.0045 -0.0054 179.9891 -179.9787 -0.2783 0.0274 179.7278 -48.3178 74.697 -167.0836 -172.7695 -49.7547 68.4647 72.2243 -164.7609 -46.5415 -48.1707 75.5218 -166.6423 -172.4427 -48.7503 69.0857 71.8499 -164.4577 -46.6217 -0.0213 -179.9938 179.9841 0.0116 -179.9915 0.1497 0.003 -179.8558 0.0265 -179.9726 179.9984 -0.0007 -0.024 179.995 -179.9959 0.0231 -0.0224 179.9164 -179.7322 0.2065 -0.0055 179.9854 179.8661 -0.143 -0.0047 -179.9435 179.9944 0.0557 0.0216 -179.974 -179.997 0.0073 -0.0067 179.9889 -179.9976 -0.002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 252 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 42 42 42 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= 13530 NPrTT= 68382 LenC2= 12506 LenP2D= 40418. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 3.79D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 47 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00165 0.00228 0.00284 0.00326 0.00447 0.00651 0.00677 0.01236 0.01661 0.01788 0.01998 0.02034 0.02088 0.02091 0.02097 0.02106 0.02144 0.02168 0.02169 0.02174 0.02181 0.02206 0.02247 0.02570 0.03870 0.04562 0.04727 0.04745 0.05002 0.05215 0.05440 0.05478 0.05560 0.05600 0.05619 0.05644 0.05743 0.05862 0.06164 0.07836 0.08643 0.09245 0.09616 0.09782 0.10829 0.11870 0.12886 0.13004 0.13098 0.14833 0.15455 0.15627 0.15806 0.15974 0.15990 0.16002 0.16007 0.16021 0.16045 0.16095 0.16133 0.16432 0.17427 0.18691 0.19695 0.21924 0.22111 0.22465 0.23338 0.23847 0.24099 0.24383 0.24814 0.25111 0.26093 0.27324 0.27730 0.30432 0.30803 0.31554 0.33235 0.33424 0.33784 0.33887 0.33996 0.34114 0.34145 0.34179 0.34241 0.34355 0.34379 0.34388 0.34542 0.34660 0.34903 0.35030 0.35044 0.35109 0.35242 0.35255 0.35267 0.35445 0.35760 0.36039 0.37612 0.38459 0.39213 0.40276 0.41027 0.42017 0.42935 0.43664 0.45079 0.45710 0.45713 0.46037 0.46615 0.48178 0.50212 1.23922 RFO step: Lambda=-3.12843576D-08. 1 2 0.00093468 0.00000044 0.00000017 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 2.81040 2.81921 2.81884 2.25714 2.92383 2.94319 2.08855 2.08974 2.08566 2.11174 2.91600 2.79497 2.10036 2.73600 2.64405 2.91082 2.11495 2.08966 2.91050 2.11558 2.08803 2.74419 2.71485 2.70880 2.71059 2.70038 2.06823 2.08640 2.08779 2.08980 2.08629 2.08772 2.09004 2.63981 2.06744 2.63343 2.07197 2.06977 2.63663 2.07233 2.70200 2.07016 2.06998 1.96074 1.97182 1.96387 1.93958 1.92170 1.91552 1.94869 1.88347 1.85232 1.95473 1.89104 1.94993 1.90184 1.90013 1.86341 2.02438 1.92598 1.80722 1.92467 1.89040 1.88264 2.08948 2.11266 2.08097 1.97431 1.93609 1.88280 1.91798 1.89233 1.85560 1.97802 1.93749 1.87583 1.91737 1.89315 1.85700 2.07683 2.14732 2.05901 2.08810 2.08573 2.10934 2.12284 2.09419 2.06616 1.92405 1.95554 1.92615 1.88370 1.89516 1.87738 1.92655 1.96146 1.92245 1.87936 1.89545 1.87649 2.11584 2.09222 2.07494 2.10024 2.07625 2.10667 2.09721 2.08384 2.10214 2.11144 2.06989 2.10185 2.10394 2.09185 2.08738 2.09033 2.10210 2.09073 3.13982 3.12495 -1.40308 2.78188 0.73390 2.63538 0.53715 -1.51082 2.70411 -1.41463 0.61114 -1.33019 0.83426 2.86003 -1.29543 0.87208 2.89622 2.74464 -1.37103 0.65311 -1.02210 1.06981 3.09600 3.09265 -1.09862 0.92756 1.05981 -3.13146 -1.10527 -1.20769 2.87116 0.86032 0.94536 -1.25897 3.01337 2.97451 0.77018 -1.24066 2.69446 -0.46009 -1.38373 1.74490 0.67272 -2.48182 -3.13400 0.01507 0.02031 -3.11381 3.13909 -0.00516 -0.01540 3.12354 -1.01844 1.07972 -3.11186 3.09041 -1.09461 0.99700 1.06906 -3.11596 -1.02436 -1.00541 1.09292 -3.09841 3.09936 -1.08550 1.00635 1.07621 -3.10865 -1.01679 -0.01121 3.13581 3.12328 -0.01287 -3.13870 0.02358 0.01030 -3.11060 -0.00325 -3.13875 3.13283 -0.00267 0.00622 -3.13953 -3.12987 0.00757 0.00080 3.14101 -3.13818 0.00203 -0.00082 -3.13573 3.12028 -0.01463 0.00866 -3.13154 -3.13913 0.00386 0.00346 3.13849 -3.13391 0.00112 -0.00626 -3.14134 3.12866 -0.00641 -0.00006 -0.00003 -0.00002 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00003 -0.00001 0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00072 0.00061 0.00069 0.00006 0.00007 -0.00002 -0.00001 -0.00009 -0.00016 -0.00001 -0.00008 -0.00052 -0.00053 -0.00056 -0.00059 -0.00059 -0.00062 -0.00044 -0.00045 -0.00048 -0.00052 -0.00050 -0.00055 -0.00053 -0.00051 -0.00056 -0.00043 -0.00041 -0.00046 0.00003 0.00001 0.00002 0.00001 -0.00002 -0.00005 -0.00002 -0.00004 -0.00001 -0.00003 0.00000 -0.00002 -0.00001 -0.00002 -0.00003 -0.00004 0.00003 0.00002 0.00010 0.00009 0.00003 0.00000 0.00005 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00003 0.00000 -0.00003 0.00000 0.00000 0.00003 2.81015 2.81907 2.81871 2.25715 2.92393 2.94322 2.08853 2.08972 2.08566 2.11176 2.91598 2.79496 2.10042 2.73604 2.64403 2.91088 2.11495 2.08966 2.91054 2.11557 2.08804 2.74418 2.71484 2.70882 2.71059 2.70041 2.06822 2.08640 2.08779 2.08979 2.08629 2.08772 2.09004 2.63983 2.06746 2.63342 2.07197 2.06977 2.63664 2.07234 2.70201 2.07016 2.06998 1.96089 1.97203 1.96404 1.93956 1.92160 1.91553 1.94873 1.88355 1.85232 1.95480 1.89105 1.95002 1.90188 1.89998 1.86335 2.02447 1.92597 1.80712 1.92478 1.89032 1.88261 2.08936 2.11281 2.08094 1.97443 1.93611 1.88283 1.91792 1.89230 1.85552 1.97815 1.93746 1.87585 1.91730 1.89312 1.85696 2.07686 2.14728 2.05902 2.08810 2.08574 2.10934 2.12285 2.09422 2.06612 1.92409 1.95551 1.92615 1.88369 1.89517 1.87738 1.92659 1.96147 1.92243 1.87935 1.89546 1.87646 2.11583 2.09224 2.07494 2.10023 2.07624 2.10669 2.09722 2.08381 2.10215 2.11143 2.06988 2.10186 2.10395 2.09184 2.08738 2.09033 2.10211 2.09073 3.13996 3.12479 -1.40245 2.78241 0.73445 2.63545 0.53712 -1.51083 2.70328 -1.41544 0.61026 -1.33045 0.83402 2.85972 -1.29508 0.87242 2.89652 2.74445 -1.37123 0.65286 -1.02182 1.07018 3.09623 3.09297 -1.09822 0.92783 1.06019 -3.13100 -1.10495 -1.20821 2.87042 0.85969 0.94472 -1.25983 3.01263 2.97395 0.76940 -1.24134 2.69494 -0.45952 -1.38309 1.74562 0.67334 -2.48113 -3.13394 0.01513 0.02029 -3.11382 3.13900 -0.00532 -0.01541 3.12346 -1.01897 1.07920 -3.11242 3.08982 -1.09520 0.99638 1.06861 -3.11641 -1.02483 -1.00593 1.09241 -3.09896 3.09882 -1.08601 1.00580 1.07578 -3.10906 -1.01725 -0.01118 3.13583 3.12331 -0.01287 -3.13872 0.02354 0.01028 -3.11065 -0.00327 -3.13879 3.13283 -0.00269 0.00621 -3.13955 -3.12990 0.00753 0.00082 3.14103 -3.13808 0.00213 -0.00079 -3.13574 3.12034 -0.01461 0.00865 -3.13155 -3.13913 0.00386 0.00348 3.13848 -3.13388 0.00112 -0.00630 -3.14134 3.12867 -0.00638 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000008 0.004082 0.000935 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.745894e-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 R41 R42 R43 1 1 1 2 3 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 13 15 15 16 16 17 18 18 19 19 20 4 7 8 14 4 5 21 22 23 24 6 14 25 9 11 12 26 27 13 28 29 10 15 16 18 17 30 31 32 33 34 35 36 19 37 17 38 39 20 40 20 41 42 1.4872 1.4919 1.4917 1.1944 1.5472 1.5575 1.1052 1.1058 1.1037 1.1175 1.5431 1.479 1.1115 1.4478 1.3992 1.5403 1.1192 1.1058 1.5402 1.1195 1.1049 1.4522 1.4366 1.4334 1.4344 1.429 1.0945 1.1041 1.1048 1.1059 1.104 1.1048 1.106 1.3969 1.094 1.3936 1.0964 1.0953 1.3952 1.0966 1.4298 1.0955 1.0954 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 4 4 7 4 4 4 5 5 21 1 1 1 3 3 23 3 3 3 6 6 14 5 5 9 1 1 1 12 12 26 1 1 1 13 13 28 6 6 10 9 9 16 6 6 17 7 7 7 31 31 32 8 8 8 34 34 35 9 9 19 10 10 17 11 11 16 10 10 20 15 15 20 18 18 19 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 7 8 8 5 21 22 21 22 22 3 23 24 23 24 24 6 14 25 14 25 25 9 11 11 12 26 27 26 27 27 13 28 29 28 29 29 10 15 15 16 18 18 17 30 30 31 32 33 32 33 33 34 35 36 35 36 36 19 37 37 17 38 38 16 39 39 20 40 40 20 41 41 19 42 42 112.3421 112.9772 112.5213 111.13 110.1051 109.751 111.6515 107.9148 106.1303 111.9976 108.3485 111.7227 108.9676 108.8696 106.7655 115.9883 110.3507 103.5463 110.2757 108.3117 107.8676 119.7186 121.0463 119.231 113.1199 110.9299 107.8765 109.8924 108.4227 106.3181 113.3324 111.0098 107.477 109.8571 108.4693 106.398 118.9938 123.0321 117.9728 119.6393 119.5037 120.8563 121.6295 119.988 118.3824 110.2397 112.0444 110.3603 107.9282 108.5847 107.5661 110.3834 112.3834 110.1481 107.6795 108.6011 107.5152 121.2288 119.8755 118.8854 120.3351 118.9604 120.7036 120.1614 119.3951 120.4435 120.9766 118.5959 120.4271 120.5466 119.8541 119.5982 119.7673 120.4416 119.7901 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A76 2 14 5 30 -1 179.8982 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 7 7 7 8 8 8 4 4 4 8 8 8 4 4 4 7 7 7 5 5 5 21 21 21 22 22 22 4 4 4 21 21 21 22 22 22 3 3 14 14 25 25 5 5 11 11 5 5 9 9 1 1 1 26 26 26 27 27 27 1 1 1 28 28 28 29 29 29 6 6 15 15 6 6 10 10 9 9 18 18 9 9 16 16 6 6 30 30 9 9 37 37 10 10 38 38 10 10 40 40 15 15 41 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 10 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 17 17 17 17 20 20 20 20 20 20 20 3 23 24 3 23 24 12 26 27 12 26 27 13 28 29 13 28 29 1 23 24 1 23 24 1 23 24 6 14 25 6 14 25 6 14 25 9 11 9 11 9 11 10 15 10 15 17 30 17 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 16 18 16 18 19 37 19 37 17 38 17 38 20 40 20 40 16 39 16 39 20 41 20 41 11 39 11 39 19 42 19 42 18 42 18 -80.3906 159.3899 42.0496 150.9959 30.7765 -86.5638 154.9339 -81.0521 35.0158 -76.2143 47.7997 163.8676 -74.2229 49.9666 165.9413 157.2565 -78.554 37.4206 -58.5622 61.2958 177.3876 177.1958 -62.9463 53.1455 60.7228 -179.4193 -63.3275 -69.1958 164.5051 49.2927 54.1652 -72.1339 172.6536 170.4271 44.1279 -71.0845 154.381 -26.3613 -79.2821 99.9756 38.5442 -142.1981 -179.5652 0.8632 1.1636 -178.4081 179.8565 -0.2958 -0.8822 178.9655 -58.3525 61.8636 -178.2963 177.0675 -62.7164 57.1237 61.2525 -178.5314 -58.6913 -57.6057 62.6196 -177.526 177.58 -62.1948 57.6597 61.6624 -178.1124 -58.2579 -0.6424 179.6689 178.951 -0.7377 -179.8341 1.3512 0.5901 -178.2245 -0.1865 -179.8374 179.4979 -0.153 0.3562 -179.8816 -179.3286 0.4336 0.0456 179.9666 -179.8044 0.1165 -0.047 -179.6642 178.7791 -0.8381 0.4962 -179.4239 -179.859 0.2209 0.198 179.822 -179.5599 0.0641 -0.3589 -179.9854 179.2593 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.2059999999999 AuxInfo=1/0/N:12,13,7,8,20,19,17,18,16,15,11,3,4,14,10,5,9,6,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.3,17.3,18.3,19.1/rA:42NN1CCCC3CCC3C3C3CCC2C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s5;s1;s1;s6;s9;s6;s7;s8;s2s5;s9;s10;s11s16;s10;s15;s18s19;s3;s3;s4;s4;s5;s7;s7;s8;s8;s11;s12;s12;s12;s13;s13;s13;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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1.780677 0.000000 2.162367 7.336087 4.200802 2.691607 4.795584 5.089032 2.914332 1.119517 5.679255 6.422871 5.362323 3.860086 2.190165 6.188859 6.028053 6.620005 6.142999 7.327672 6.969986 7.573483 4.843996 4.664175 2.613029 2.813377 4.366599 2.685452 3.766748 0.000000 2.106165 7.130306 4.600632 3.400678 4.822279 5.323048 2.537435 1.104935 5.621212 6.535298 6.010185 2.722044 2.161309 6.062863 5.529780 7.096288 6.868108 7.219797 6.321796 7.130516 5.517602 4.849339 3.596617 3.836816 4.030899 2.645821 3.612762 1.781187 0.000000 4.446751 4.456279 2.654880 3.197222 2.767419 2.164783 5.563268 5.145202 3.453908 3.929584 1.094458 6.714729 4.914090 3.556318 4.692435 3.423247 2.174093 5.363947 5.911827 6.198521 2.061700 3.649888 2.731433 3.692725 3.702342 6.111221 5.337592 5.334815 6.180862 0.000000 2.784705 5.298597 4.136719 3.981336 4.114228 5.326814 2.183646 3.610377 5.693403 7.042499 6.414736 1.104077 4.468478 4.619986 5.135675 7.890644 7.624493 7.737772 6.060172 7.324532 5.216071 3.719419 4.774359 4.537252 3.192448 3.108448 2.507836 4.480176 3.276690 6.528662 0.000000 2.839303 6.871488 5.011451 4.281550 5.190938 6.151661 2.206966 2.939221 6.460304 7.639579 7.092985 1.104811 4.000683 6.034290 6.008815 8.407676 8.171466 8.274243 6.803249 7.913171 6.058068 4.797608 4.914160 4.666459 4.250940 2.573752 3.099658 3.640052 2.147817 7.207826 1.786214 0.000000 3.479332 6.651161 5.022770 4.615056 5.462199 6.728767 2.186534 4.144334 7.277131 8.593594 7.632104 1.105876 5.392787 6.006497 6.860297 9.302625 8.882777 9.366820 7.809243 9.029266 5.993391 4.437117 5.524729 4.765834 4.692972 2.512988 2.493742 4.674016 3.629690 7.551802 1.794494 1.783551 0.000000 2.784953 6.161433 4.334882 3.580100 3.809832 3.701083 4.011864 2.185287 3.490786 4.219652 4.541069 4.209266 1.104019 5.069089 3.400523 4.981828 5.122566 4.741151 4.030624 4.665000 5.179780 4.954891 3.278618 4.512028 3.061569 4.599681 4.769035 3.109671 2.512801 5.121155 4.092466 3.879398 5.307835 0.000000 2.853703 6.394978 3.920591 2.935757 3.767706 3.318613 4.299395 2.211008 3.527852 3.972305 3.602248 5.055660 1.104773 5.214008 4.116225 4.206397 4.044462 4.830264 4.933220 5.251709 4.465068 4.796782 2.154569 3.713023 3.485841 4.667994 4.926177 2.574823 3.101972 4.039301 5.133679 4.898026 6.110345 1.783312 0.000000 3.479311 7.721562 5.316466 4.141181 5.175164 4.920592 4.624500 2.183771 4.852622 5.240561 5.364554 5.018916 1.106001 6.569904 5.041811 5.660712 5.722412 5.738721 5.552937 5.884522 6.013781 6.002343 3.621262 4.770435 4.589840 4.806292 5.530829 2.512681 2.487912 5.811464 5.255868 4.482323 6.031223 1.794734 1.783040 0.000000 4.241272 3.524228 4.081551 4.594185 2.635145 2.783593 5.122916 4.848080 2.196969 3.473771 4.170118 5.063136 4.326961 2.858507 1.094045 4.683631 4.955241 3.926139 2.150548 3.438947 4.850384 4.440657 4.653244 5.685728 2.083921 6.164544 5.250884 5.860214 5.183670 4.896054 4.230321 5.305872 5.992043 3.441515 4.366290 5.208050 0.000000 7.088864 6.913180 6.337161 6.471331 5.502438 3.959370 8.534767 7.066000 3.482920 2.186078 3.446878 9.274867 5.874897 6.175718 4.659679 1.096440 2.168986 2.713678 4.903495 4.104435 6.216690 7.372401 5.589185 7.264236 5.947246 9.150085 8.716286 7.417024 7.943394 4.333054 8.919120 9.357848 10.327317 5.777811 4.957218 6.272690 5.628935 0.000000 6.291801 6.280903 5.027464 5.229643 4.747870 3.448965 7.622277 6.528411 3.951077 3.449745 2.185868 8.693076 5.779985 5.487085 5.386512 2.165262 1.095274 4.656305 6.192981 5.891886 4.544588 6.077313 4.381893 5.746765 5.508739 8.105899 7.603673 6.640045 7.576408 2.486840 8.493944 8.975630 9.641032 5.997371 4.710717 6.375379 6.033372 2.508358 0.000000 7.561135 7.210186 7.259751 7.396656 6.048315 4.679038 8.955105 7.428521 3.480053 2.183071 4.895199 9.304984 6.054671 6.576323 3.929137 2.707723 4.095892 1.096631 3.443862 2.167738 7.467283 8.165622 6.658856 8.381615 6.132439 9.702746 9.269633 8.043776 8.048918 5.967056 8.783764 9.236751 10.382281 5.570062 5.486009 6.337526 5.022727 2.463883 4.802300 0.000000 6.270024 5.597870 6.481359 6.791742 5.023909 4.694501 7.189925 6.443315 3.459274 3.938836 5.903142 6.853630 5.526804 5.174062 2.162184 5.372162 6.193828 3.431641 1.095481 2.189021 7.201321 6.902147 6.644136 7.904960 4.477353 8.166604 7.508126 7.475652 6.586748 6.843293 6.017963 6.790804 7.779522 4.478940 5.661450 6.048147 2.470790 5.980447 7.271567 4.344513 0.000000 7.686590 7.162720 7.763788 7.947781 6.343636 5.411162 8.880532 7.583207 3.963769 3.457611 6.193177 8.807819 6.294673 6.670325 3.441276 4.658751 5.889378 2.166857 2.191025 1.095388 8.262384 8.448218 7.464488 9.040729 6.067983 9.746015 9.261621 8.441175 7.903041 7.274658 8.121088 8.648312 9.829035 5.451705 6.140698 6.571648 4.332733 4.805775 6.816032 2.505614 2.515135 0.000000 0.4593288 0.2281303 0.2168769 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= 239 239 239 239 239 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 13530 NPrTT= 68382 LenC2= 12345 LenP2D= 39523. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 3.98D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 241 241 241 241 241 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -807.100576607960 -807.229772986679 -0.129196378719 -807.364295533014 -0.134522546334 -806.521135378574 0.843160154440 -807.342739210287 -0.821603831714 -807.454487349734 -0.111748139447 -807.455010431895 -0.000523082161 -807.455188424670 -0.000177992775 -807.455215945065 -0.000027520395 -807.455001547115 0.000214397950 -807.455001319788 0.000000227328 -807.455001992117 -0.000000672329 -807.455002236353 -0.000000244236 -807.455002323240 -0.000000086887 -807.455002325641 -0.000000002401 -807.455002325716 -0.000000000075 -807.455002325720 -0.000000000004 -807.455002325719 0.000000000001 -807.455002326 18 8.045084570362e+02 -4.968102319132e+03 1.809496552490e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274593. IVT= 200658 IEndB= 200658 NGot= 2818572288 MDV= 2371650636 LenX= 2371650636 LenY= 2371590659 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.39668636e-01 -1.63362927e+00 1.03064451e+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 40 41 42 7 7 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 1 1 1 1 1 0.000712643 -0.001905480 -0.001863513 0.007289304 0.066126906 -0.033299748 0.005311788 0.011097725 0.015848866 0.004581640 0.016231574 -0.008722568 -0.019759780 0.018979076 -0.012371738 -0.005540110 0.021363820 0.012033642 0.000778739 -0.005278422 -0.018690634 0.016563655 -0.011633944 -0.003703888 -0.012502870 0.003488234 -0.006665137 0.010032493 -0.003177816 0.004991073 -0.011235613 0.003090745 -0.005204968 -0.011478418 -0.005099581 -0.005689168 0.003064406 -0.009390124 0.010291624 -0.005799404 -0.064546084 0.036671021 -0.002743141 -0.023166645 -0.021686276 0.008513465 0.013238356 0.016181416 0.020817029 -0.008919285 0.008397834 0.007607661 -0.020478174 -0.009768117 -0.019097940 0.008625350 -0.007265578 0.023337469 -0.007838954 0.011030274 0.004336872 0.003510473 0.003623902 -0.003434834 -0.000997988 -0.005704520 0.004726967 -0.005690842 -0.000695737 -0.010547583 0.003524727 0.010606049 -0.000161454 -0.011483026 -0.004377603 -0.010627215 0.003072848 0.009772385 0.004512729 0.008583334 0.002137708 -0.012293658 0.000754779 0.008800897 -0.004563862 -0.000144424 -0.006525693 -0.004887807 0.005257218 -0.000804483 0.005798543 -0.001335752 -0.001469911 -0.001078099 -0.006316399 0.000997110 -0.005119488 0.002164627 -0.004206398 0.003618138 0.002723443 -0.004705388 0.002893647 0.003410989 0.004889258 -0.000378932 -0.006699309 0.002307753 -0.006577008 0.007106104 0.002551226 0.004976773 -0.003752264 0.000485396 0.003130193 0.003205810 0.004354582 0.004990712 0.000511947 0.003774796 -0.003142598 -0.002763168 -0.004519275 0.003374949 -0.005450404 -0.001806471 0.066126906 0.012832974 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -807.478423899834 -807.478764910698 -0.000341010864 -807.478763485835 0.000001424863 -807.478766248840 -0.000002763005 -807.479076744583 -0.000310495743 -807.479077206005 -0.000000461422 -807.479077060760 0.000000145245 -807.479077609905 -0.000000549146 -807.479077674873 -0.000000064968 -807.479077680761 -0.000000005888 -807.479077680939 -0.000000000177 -807.479077681000 -0.000000000061 -807.479077681000 0.000000000000 -807.479077681 13 8.031136613200e+02 -4.877237957777e+03 1.764964986260e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274593. IVT= 200658 IEndB= 200658 NGot= 2818572288 MDV= 2371650636 LenX= 2371650636 LenY= 2371590659 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 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 -14.002575 -13.993899 -9.944986 -9.937600 -9.928725 -9.926507 -9.924002 -9.923472 -9.922149 -9.921588 -9.913374 -9.913023 -9.912558 -9.911828 -9.911527 -9.911284 -9.910890 -9.909625 -9.886943 -9.882222 -0.840867 -0.826860 -0.802196 -0.759803 -0.740306 -0.702756 -0.689447 -0.677584 -0.672172 -0.650225 -0.628092 -0.572670 -0.564687 -0.562727 -0.555803 -0.532502 -0.505577 -0.474423 -0.467842 -0.458118 -0.448821 -0.435430 -0.430091 -0.409426 -0.402098 -0.400340 -0.389476 -0.384978 -0.379472 -0.371783 -0.363694 -0.357332 -0.348816 -0.343321 -0.337658 -0.332182 -0.330043 -0.323104 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0.623805 0.640236 0.641579 0.669599 0.675816 0.684939 0.699864 0.721132 0.746744 0.767018 0.778867 0.804677 0.830905 0.834158 0.859764 0.873131 0.891034 0.897300 0.905636 0.929827 0.939444 0.949159 0.959464 0.969419 0.979480 0.983303 0.995667 1.002171 1.018097 1.037272 1.056809 1.060308 1.076878 1.083765 1.103545 1.111621 1.126737 1.133629 1.143667 1.157319 1.176174 1.182038 1.210830 1.223999 1.240967 1.253552 1.286763 1.303941 1.328877 1.347904 1.361713 1.375943 1.424546 1.436719 1.483760 1.498674 1.542042 22.279786 22.471985 22.495459 22.525597 22.555318 22.570236 22.580830 22.599723 22.615156 22.634655 22.646952 22.660688 22.671215 22.682824 22.701136 22.739269 22.765858 22.796525 31.499643 31.539055 22.047919 22.049765 15.956567 15.948255 15.954475 15.958131 15.959134 15.953286 15.953422 15.959147 15.956758 15.955002 15.954100 15.954347 15.955249 15.955036 15.954933 15.954060 15.957060 15.956844 1.700651 2.146219 1.518774 1.506999 1.504413 1.540237 1.392747 1.626901 1.539858 1.602611 1.506646 1.469796 1.441737 1.379548 1.470876 1.421059 1.373150 1.101976 1.352521 1.296319 1.177193 1.091525 1.108833 1.202980 1.223761 1.078253 1.187433 1.106457 1.355542 1.268502 1.266638 1.133081 1.066355 1.175485 1.301900 1.206924 1.239842 1.212268 1.149202 1.210402 1.411915 1.469551 1.185725 1.358527 1.458289 1.483988 1.477860 1.473959 1.191219 1.175151 1.231632 1.689911 1.395501 1.427337 1.509202 1.765568 1.777259 1.566156 1.171173 1.121504 1.101524 1.125001 1.123296 1.550203 1.377624 1.268459 1.197391 1.357426 1.199076 1.313086 1.202535 1.497532 1.100093 1.157176 1.077478 1.084450 1.266833 1.135591 1.293128 1.308832 1.146298 1.350982 1.197092 1.091072 1.282983 1.412121 1.311507 1.359248 1.350743 1.120388 1.081049 1.258697 1.286625 1.199355 1.442415 1.361255 1.309631 1.372816 1.641935 1.385940 1.606373 1.446850 1.618435 1.439581 1.434806 1.759360 1.601380 1.728095 1.841248 1.808163 1.582071 1.491427 1.843844 1.934857 2.168384 1.813349 1.654030 1.871991 1.936767 1.957816 1.635211 2.356750 1.937496 1.849857 1.972069 2.320005 1.727180 1.972406 1.703883 1.792783 1.761155 2.062155 2.031783 1.734668 2.273061 2.063155 1.753267 1.808800 1.979731 1.899528 1.913390 2.049592 2.083953 1.721116 2.106975 2.379169 2.018808 2.091154 2.753006 2.940321 2.262399 2.164847 2.663546 2.041590 2.572333 2.329410 2.262530 1.936689 2.437699 2.537314 3.422112 2.695776 2.820263 2.650128 3.044298 3.016361 2.954902 2.861672 2.876444 2.955137 3.002950 2.877087 2.990123 2.952765 2.911124 2.879781 2.922460 2.690446 2.820849 2.895237 2.645818 2.711882 2.754467 2.773116 2.703221 2.641383 2.625125 2.579204 2.707278 2.742624 2.799101 2.748831 3.093864 3.034078 2.933202 2.897720 3.374842 2.971392 2.807928 3.011680 3.003048 2.962900 2.951200 3.839213 57.411082 57.406379 57.402617 57.413502 57.411092 57.401390 57.406483 57.410877 57.403651 57.385549 57.382980 57.395156 57.400295 57.383249 57.402902 57.401592 57.390629 57.381181 80.060707 80.072154 8.031136613200D+02 PT19179.500S 2017-04-22T19:16:50.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 N N 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 H H H H H -0.060249 0.011001 -0.542780 -0.368762 -0.204466 0.389099 -0.322815 -0.307449 0.162661 0.427004 -0.401434 -0.740702 -0.756052 -0.237651 -0.365323 -0.476908 -0.266373 -0.448908 -0.294305 -0.248377 0.230919 0.248584 0.252212 0.197053 0.264635 0.191751 0.219552 0.181527 0.226366 0.250341 0.226236 0.227356 0.220875 0.258763 0.221090 0.219626 0.225701 0.244712 0.233382 0.242333 0.235287 0.234488 0.00000 -9.92651 -9.92400 -9.92347 -9.92215 -9.92159 -9.91337 -9.91302 -9.91256 -9.91183 -9.91153 -9.91128 -9.91089 -9.90962 -9.88694 -9.88222 -0.84087 -0.82686 -0.80220 -0.75980 -0.74031 -0.70276 -0.68945 -0.67758 -0.67217 -0.65022 -0.62809 -0.57267 -0.56469 -0.56273 -0.55580 -0.53250 -0.50558 -0.47442 -0.46784 -0.45812 -0.44882 -0.43543 -0.43009 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0.58888 0.60331 0.61878 0.62380 0.64024 0.64158 0.66960 0.67582 0.68494 0.69986 0.72113 0.74674 0.76702 0.77887 0.80468 0.83090 0.83416 0.85976 0.87313 0.89103 0.89730 0.90564 0.92983 0.93944 0.94916 0.95946 0.96942 0.97948 0.98330 0.99567 1.00217 1.01810 1.03727 1.05681 1.06031 1.07688 1.08376 1.10354 1.11162 1.12674 1.13363 1.14367 1.15732 1.17617 1.18204 1.21083 1.22400 1.24097 1.25355 1.28676 1.30394 1.32888 1.34790 1.36171 1.37594 1.42455 1.43672 1.48376 1.49867 1.54204 22.27979 22.47199 22.49546 22.52560 22.55532 22.57024 22.58083 22.59972 22.61516 22.63466 22.64695 22.66069 22.67122 22.68282 22.70114 22.73927 22.76586 22.79652 31.49964 31.53906 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 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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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.15942 0.83089 0.82814 0.77133 0.99153 0.89900 1.11090 0.16858 0.05641 0.30817 1.16043 0.82964 0.95183 0.74845 0.82727 0.91748 0.96766 0.22522 0.20234 0.18587 1.17431 0.81410 0.72356 0.66988 0.87782 0.89366 0.88184 0.17517 0.14631 0.13806 1.17433 0.81419 0.72914 0.64952 0.91854 0.83685 0.87396 0.17575 0.05866 0.13910 1.17424 0.81400 0.72093 0.65180 0.89167 0.91471 0.85576 0.02676 0.08100 0.06735 1.17438 0.81380 0.75010 0.43851 0.85688 0.84487 0.87567 -0.08377 -0.01210 -0.00841 1.17436 0.81425 0.73383 0.61777 0.80312 0.92130 0.89645 0.07761 0.16136 0.11732 1.17436 0.81425 0.73398 0.61348 0.90335 0.82184 0.89531 0.11425 0.08679 0.15936 1.17434 0.81373 0.74984 0.50744 0.88093 0.84559 0.87981 -0.09214 0.08173 -0.01293 1.17436 0.81380 0.75551 0.44583 0.87984 0.84869 0.87698 -0.21702 0.04232 -0.03644 1.17436 0.81400 0.74959 0.56732 0.88953 0.85338 0.87853 0.12392 0.22019 0.13933 1.17426 0.81434 0.72692 0.67810 0.91881 0.90362 0.88285 0.21682 0.19332 0.16521 1.17425 0.81433 0.72574 0.68982 0.87063 0.90820 0.92871 0.12359 0.20317 0.23242 1.17467 0.81362 0.78504 0.35862 0.77987 0.83961 0.87846 0.22907 0.17387 0.17180 1.17436 0.81397 0.75215 0.55575 0.90157 0.84286 0.87369 0.19799 0.13683 0.11633 1.17438 0.81399 0.75243 0.57288 0.89890 0.84577 0.86856 0.20645 0.18246 0.14368 1.17439 0.81411 0.75212 0.53524 0.87763 0.84825 0.88559 0.05227 0.13890 0.18369 1.17438 0.81399 0.75278 0.55918 0.89256 0.83730 0.88222 0.18525 0.16238 0.17087 1.17441 0.81409 0.75395 0.54005 0.87466 0.84183 0.88824 0.04198 0.15438 0.18397 1.17441 0.81414 0.75437 0.53551 0.88101 0.84966 0.87550 0.09502 0.19141 0.07083 0.51427 0.26782 0.51346 0.26142 0.51679 0.25629 0.51274 0.28433 0.49817 0.21976 0.51257 0.29533 0.51839 0.27309 0.51281 0.29974 0.51797 0.27873 0.51813 0.24941 0.50920 0.26716 0.51228 0.27785 0.50924 0.27944 0.50897 0.26012 0.51202 0.27003 0.50933 0.28310 0.51784 0.24224 0.51558 0.24375 0.51610 0.25573 0.51585 0.24529 0.51587 0.25444 0.51586 0.25403 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 N N 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 H H H H H -0.124381 -0.016178 -0.494716 -0.370033 -0.198207 0.350060 -0.317371 -0.316967 0.171656 0.416124 -0.410154 -0.674241 -0.670857 -0.204637 -0.365499 -0.459497 -0.262188 -0.430903 -0.267552 -0.241857 0.217909 0.225120 0.226915 0.202924 0.282064 0.192097 0.208522 0.187445 0.203296 0.232452 0.223637 0.209863 0.211318 0.230912 0.217950 0.207571 0.239914 0.240664 0.228170 0.238855 0.229691 0.230108 0.00000 -5.49564475e-01 -1.21394802e+00 1.54398701e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3969 -3.0855 3.9244 5.1839 -106.0830 -126.3442 -124.0284 -4.8928 1.5029 16.2490 12.7355 -7.5256 -5.2099 -4.8928 1.5029 16.2490 32.2280 12.9102 36.0803 11.0188 -6.5257 18.6298 17.7113 -19.8160 35.2644 12.7112 -4531.8730 -1918.0565 -1590.4106 -12.4787 226.3447 83.7464 136.4964 161.8875 149.0641 -1047.4503 -1030.9041 -614.7111 24.2653 10.4092 28.0696 0 -807.4790777 5.36E-9 1.565E-5 9.4685605,-5.5951238,-3.8734367,-3.6376676,1.1173381,12.0807329 C01 [X(C18H22N2)] -0.5495645 -1.213948 1.543987 @ -0.000033824 0.000020251 0.000077878 -0.000005790 0.000000539 -0.000019828 -0.000019617 0.000025759 -0.000019026 -0.000024039 -0.000064645 -0.000049400 0.000023935 -0.000001290 -0.000009519 -0.000019305 0.000021885 0.000010598 0.000058893 -0.000016098 0.000002966 0.000007986 0.000034326 -0.000036840 0.000005919 -0.000003257 -0.000002104 -0.000000405 0.000004054 -0.000000173 -0.000009514 0.000001218 -0.000007487 -0.000011658 -0.000012684 -0.000018437 0.000004161 -0.000011300 0.000008938 -0.000004703 -0.000013170 -0.000000029 0.000000292 0.000007880 0.000009620 -0.000000858 0.000020125 0.000010241 0.000003874 0.000006768 0.000002220 0.000004632 0.000008293 0.000009463 0.000011459 -0.000003728 0.000003995 0.000008973 -0.000000989 0.000009258 -0.000014040 -0.000008069 -0.000007519 -0.000003052 -0.000005028 -0.000005337 -0.000004877 0.000006300 -0.000002105 -0.000003587 0.000009619 -0.000003925 -0.000006291 -0.000015382 0.000001048 -0.000007791 -0.000004384 -0.000007254 -0.000002690 -0.000009083 -0.000006040 0.000001047 -0.000002401 -0.000001674 0.000007012 -0.000009786 0.000005537 -0.000000811 0.000006540 -0.000005123 0.000001679 -0.000013966 -0.000004879 0.000004879 -0.000009544 -0.000001892 0.000005073 -0.000018706 -0.000003135 0.000003399 -0.000000929 0.000009734 0.000004181 0.000002738 0.000005127 0.000005998 0.000005827 0.000010149 -0.000001320 -0.000001401 -0.000002769 -0.000001855 0.000013835 0.000005650 -0.000009166 0.000015808 -0.000001148 0.000004831 0.000012835 0.000011285 0.000007844 -0.000002714 0.000008208 0.000009129 0.000003957 0.000013730 244.2059999999999 AuxInfo=1/0/N:12,13,7,8,20,19,17,18,16,15,11,3,4,14,10,5,9,6,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.3,17.3,18.3,19.1/rA:42NN1CCCC3CCC3C3C3CCC2C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s5;s1;s1;s6;s9;s6;s7;s8;s2s5;s9;s10;s11s16;s10;s15;s18s19;s3;s3;s4;s4;s5;s7;s7;s8;s8;s11;s12;s12;s12;s13;s13;s13;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2106 CBGUSER 000017395 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C18H22N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 244.2059999999999 0 1 AuxInfo=1/0/N:12,13,7,8,20,19,17,18,16,15,11,3,4,14,10,5,9,6,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.3,17.3,18.3,19.1/rA:42NN1CCCC3CCC3C3C3CCC2C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s5;s1;s1;s6;s9;s6;s7;s8;s2s5;s9;s10;s11s16;s10;s15;s18s19;s3;s3;s4;s4;s5;s7;s7;s8;s8;s11;s12;s12;s12;s13;s13;s13;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4778.inp" -scrdir="/scratch/" chk=000017395-Freq.chk nprocshared=8 mem=21GB #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 000017395 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 14 14 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 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000307 0.000089 0.071692 0.026714 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.016186e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1501.6801991703 244 568 244 72 72 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.2059999999999 AuxInfo=1/0/N:12,13,7,8,20,19,17,18,16,15,11,3,4,14,10,5,9,6,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.3,17.3,18.3,19.1/rA:42NN1CCCC3CCC3C3C3CCC2C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s5;s1;s1;s6;s9;s6;s7;s8;s2s5;s9;s10;s11s16;s10;s15;s18s19;s3;s3;s4;s4;s5;s7;s7;s8;s8;s11;s12;s12;s12;s13;s13;s13;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.325442 0.000000 2.515843 3.525087 0.000000 1.487200 4.956189 1.547227 0.000000 3.004724 2.673410 1.557467 2.560659 0.000000 3.807341 3.523966 2.629259 3.221266 1.543082 0.000000 1.491862 5.746258 3.199744 2.474717 3.921870 5.040232 0.000000 1.491666 6.589685 3.795729 2.483709 4.100578 4.473441 2.481022 0.000000 4.535903 4.114328 3.921543 4.325586 2.586965 1.447827 5.812279 4.922151 0.000000 5.661041 5.323493 5.092203 5.348111 3.914145 2.498637 7.038147 5.792368 1.452163 0.000000 4.460434 4.355533 3.012499 3.478959 2.562368 1.399169 5.724283 5.015721 2.456086 2.835511 0.000000 2.530401 6.083884 4.305785 3.809936 4.609025 5.771164 1.540340 3.177042 6.257022 7.541324 6.704392 0.000000 2.533191 6.641001 4.244188 3.164822 4.082654 3.946701 3.826143 1.540173 4.030735 4.643566 4.493036 4.332425 0.000000 4.239736 1.194428 2.493077 3.844164 1.479032 2.480004 4.838261 5.456957 3.247860 4.549825 3.413347 5.313080 5.483185 0.000000 4.690473 4.091976 4.475389 4.887068 2.999052 2.535306 5.784344 5.084072 1.436635 2.475842 3.791325 5.867115 4.255679 3.386420 0.000000 6.100952 5.903463 5.273224 5.478524 4.406007 2.862941 7.521774 6.206647 2.494463 1.433433 2.446433 8.264809 5.113940 5.112583 3.789424 0.000000 5.593057 5.497558 4.419734 4.683260 3.887746 2.469149 6.954802 5.868894 2.856027 2.452447 1.428977 7.904415 5.051930 4.656161 4.291330 1.393555 0.000000 6.653423 6.252124 6.366088 6.560536 5.080487 3.808610 8.003967 6.625428 2.493561 1.434380 4.269850 8.301731 5.326890 5.595740 2.832542 2.494244 3.765437 0.000000 5.837911 5.232207 5.861446 6.168629 4.395848 3.808299 6.918464 6.006634 2.469065 2.843411 4.924471 6.818715 4.984619 4.684266 1.396927 4.276778 5.122447 2.443781 0.000000 6.733982 6.222202 6.689902 6.911030 5.278056 4.315780 7.958528 6.723319 2.868463 2.462570 5.123747 7.994978 5.480649 5.658026 2.454820 3.771980 4.914860 1.395245 1.429838 0.000000 3.465358 3.753091 1.105215 2.188841 2.217525 2.878860 4.128875 4.620924 4.309071 5.295688 2.772660 5.340626 4.986118 2.872733 5.103749 5.204348 4.133759 6.665280 6.485502 7.169443 0.000000 2.778740 3.396366 1.105842 2.184765 2.169831 3.540311 2.921659 4.232285 4.733366 6.008705 4.048532 3.911780 4.933786 2.598679 5.047261 6.294869 5.472093 7.219508 6.422190 7.399170 1.767340 0.000000 2.112649 5.379996 2.173041 1.103681 2.798474 2.883013 3.387595 2.520489 3.907060 4.691270 2.884239 4.629770 2.716519 4.214223 4.695073 4.663672 3.879850 5.920362 5.898602 6.434145 2.531085 3.089021 0.000000 2.165813 5.683597 2.181984 1.117485 3.521237 4.200640 2.635317 2.993085 5.386034 6.340462 4.218470 4.151197 3.929631 4.656859 5.999290 6.316382 5.377426 7.591709 7.285122 8.002670 2.473112 2.534246 1.782811 0.000000 2.461919 3.195920 2.114711 2.619077 1.111465 2.166602 3.351610 3.489763 2.726044 4.134147 3.373666 3.765367 3.508405 2.105147 2.681374 4.872860 4.576980 5.102065 4.007247 5.059892 3.062314 2.488860 2.954886 3.663753 0.000000 2.161277 6.759565 3.924907 2.928214 4.852862 5.860415 1.119183 2.668840 6.682462 7.816255 6.371540 2.190518 4.184950 5.837904 6.755231 8.180477 7.542497 8.804573 7.866857 8.832111 4.699867 3.692195 3.743251 2.700933 4.368690 0.000000 2.112166 5.164397 2.774244 2.524358 3.699340 5.006179 1.105798 3.400733 5.947265 7.238419 5.638462 2.161484 4.634050 4.375847 5.979754 7.664154 6.974073 8.297595 7.214073 8.293526 3.609387 2.171980 3.600449 2.547725 3.351547 1.780676 0.000000 2.162367 7.336087 4.200803 2.691607 4.795584 5.089033 2.914332 1.119516 5.679254 6.422871 5.362324 3.860086 2.190164 6.188859 6.028053 6.620006 6.142999 7.327672 6.969986 7.573483 4.843996 4.664175 2.613029 2.813377 4.366598 2.685452 3.766748 0.000000 2.106165 7.130307 4.600632 3.400678 4.822280 5.323048 2.537435 1.104936 5.621212 6.535299 6.010185 2.722044 2.161309 6.062863 5.529780 7.096289 6.868109 7.219797 6.321796 7.130516 5.517603 4.849340 3.596617 3.836816 4.030899 2.645821 3.612762 1.781188 0.000000 4.446751 4.456280 2.654880 3.197222 2.767419 2.164783 5.563268 5.145202 3.453907 3.929584 1.094458 6.714729 4.914090 3.556318 4.692435 3.423247 2.174092 5.363947 5.911826 6.198521 2.061700 3.649889 2.731433 3.692725 3.702342 6.111221 5.337592 5.334815 6.180863 0.000000 2.784705 5.298599 4.136720 3.981337 4.114229 5.326816 2.183646 3.610377 5.693404 7.042500 6.414737 1.104076 4.468479 4.619987 5.135675 7.890645 7.624494 7.737773 6.060173 7.324532 5.216072 3.719420 4.774359 4.537253 3.192448 3.108449 2.507836 4.480176 3.276690 6.528663 0.000000 2.839303 6.871488 5.011451 4.281550 5.190938 6.151661 2.206966 2.939221 6.460304 7.639579 7.092985 1.104812 4.000683 6.034290 6.008814 8.407676 8.171466 8.274243 6.803249 7.913171 6.058068 4.797608 4.914160 4.666459 4.250939 2.573752 3.099657 3.640052 2.147817 7.207826 1.786214 0.000000 3.479333 6.651162 5.022771 4.615056 5.462199 6.728768 2.186534 4.144334 7.277131 8.593594 7.632105 1.105876 5.392787 6.006497 6.860297 9.302625 8.882777 9.366820 7.809243 9.029266 5.993391 4.437117 5.524729 4.765835 4.692972 2.512989 2.493742 4.674016 3.629690 7.551802 1.794494 1.783551 0.000000 2.784952 6.161434 4.334883 3.580100 3.809832 3.701083 4.011864 2.185287 3.490787 4.219653 4.541069 4.209266 1.104019 5.069090 3.400523 4.981828 5.122567 4.741151 4.030625 4.665000 5.179781 4.954891 3.278618 4.512028 3.061570 4.599681 4.769035 3.109671 2.512801 5.121155 4.092466 3.879398 5.307835 0.000000 2.853702 6.394978 3.920591 2.935757 3.767705 3.318613 4.299395 2.211008 3.527852 3.972305 3.602248 5.055660 1.104773 5.214008 4.116225 4.206397 4.044462 4.830264 4.933219 5.251709 4.465068 4.796782 2.154568 3.713022 3.485841 4.667994 4.926176 2.574823 3.101972 4.039301 5.133679 4.898026 6.110345 1.783312 0.000000 3.479310 7.721562 5.316466 4.141181 5.175164 4.920592 4.624499 2.183771 4.852622 5.240562 5.364554 5.018916 1.106000 6.569903 5.041811 5.660712 5.722412 5.738721 5.552937 5.884522 6.013781 6.002343 3.621261 4.770435 4.589839 4.806292 5.530828 2.512681 2.487912 5.811464 5.255868 4.482323 6.031223 1.794734 1.783040 0.000000 4.241271 3.524229 4.081551 4.594184 2.635146 2.783593 5.122917 4.848081 2.196969 3.473771 4.170119 5.063135 4.326961 2.858507 1.094044 4.683631 4.955241 3.926139 2.150548 3.438946 4.850384 4.440657 4.653244 5.685727 2.083921 6.164544 5.250884 5.860214 5.183670 4.896054 4.230322 5.305872 5.992044 3.441515 4.366289 5.208049 0.000000 7.088864 6.913180 6.337160 6.471331 5.502438 3.959369 8.534767 7.066001 3.482920 2.186078 3.446878 9.274867 5.874897 6.175717 4.659680 1.096439 2.168987 2.713678 4.903495 4.104436 6.216690 7.372401 5.589185 7.264235 5.947246 9.150085 8.716286 7.417024 7.943394 4.333054 8.919120 9.357849 10.327318 5.777811 4.957218 6.272691 5.628935 0.000000 6.291801 6.280904 5.027464 5.229644 4.747870 3.448965 7.622278 6.528412 3.951077 3.449745 2.185868 8.693076 5.779986 5.487085 5.386512 2.165262 1.095274 4.656305 6.192981 5.891887 4.544589 6.077313 4.381894 5.746765 5.508740 8.105899 7.603673 6.640045 7.576408 2.486840 8.493945 8.975630 9.641033 5.997371 4.710718 6.375379 6.033372 2.508358 0.000000 7.561135 7.210187 7.259750 7.396655 6.048316 4.679038 8.955105 7.428521 3.480053 2.183071 4.895199 9.304983 6.054671 6.576322 3.929138 2.707723 4.095892 1.096631 3.443861 2.167738 7.467283 8.165622 6.658856 8.381614 6.132440 9.702746 9.269632 8.043775 8.048918 5.967055 8.783764 9.236751 10.382281 5.570062 5.486009 6.337526 5.022726 2.463884 4.802301 0.000000 6.270024 5.597871 6.481359 6.791742 5.023909 4.694501 7.189925 6.443316 3.459275 3.938835 5.903143 6.853630 5.526804 5.174062 2.162184 5.372162 6.193829 3.431641 1.095481 2.189021 7.201321 6.902147 6.644136 7.904960 4.477353 8.166605 7.508126 7.475652 6.586748 6.843293 6.017963 6.790804 7.779522 4.478941 5.661449 6.048147 2.470790 5.980448 7.271567 4.344513 0.000000 7.686590 7.162721 7.763788 7.947781 6.343636 5.411163 8.880532 7.583208 3.963770 3.457611 6.193177 8.807818 6.294674 6.670325 3.441276 4.658751 5.889379 2.166858 2.191025 1.095388 8.262385 8.448218 7.464488 9.040729 6.067984 9.746015 9.261620 8.441175 7.903041 7.274658 8.121089 8.648312 9.829036 5.451705 6.140699 6.571648 4.332733 4.805775 6.816032 2.505614 2.515134 0.000000 C18H22N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.2059999999999 AuxInfo=1/0/N:12,13,7,8,20,19,17,18,16,15,11,3,4,14,10,5,9,6,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.3,17.3,18.3,19.1/rA:42NN1CCCC3CCC3C3C3CCC2C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s5;s1;s1;s6;s9;s6;s7;s8;s2s5;s9;s10;s11s16;s10;s15;s18s19;s3;s3;s4;s4;s5;s7;s7;s8;s8;s11;s12;s12;s12;s13;s13;s13;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4593287 0.2281303 0.2168769 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= 13530 NPrTT= 68382 LenC2= 12345 LenP2D= 39523. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 3.98D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 236 237 238 239 239 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -807.152994037224 -807.270807669490 -0.117813632266 -807.352601038401 -0.081793368910 -806.644721485489 0.707879552911 -807.398842364464 -0.754120878974 -807.476936859340 -0.078094494876 -807.478712248452 -0.001775389112 -807.479156209128 -0.000443960676 -807.479213589541 -0.000057380413 -807.479150329212 0.000063260329 -807.479150323433 0.000000005779 -807.479150570944 -0.000000247511 -807.479150809287 -0.000000238344 -807.479150895974 -0.000000086687 -807.479150898319 -0.000000002345 -807.479150898614 -0.000000000295 -807.479150898628 -0.000000000015 -807.479150898637 -0.000000000008 -807.479150899 18 8.031131607059e+02 -4.877237455325e+03 1.764964944550e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454275001. IVT= 201066 IEndB= 201066 NGot= 2818572288 MDV= 2371650228 LenX= 2371650228 LenY= 2371590251 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= 29890 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 2818571620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454086213. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.24D-14 1.00D-09 XBig12= 3.59D+02 1.08D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.24D-14 1.00D-09 XBig12= 1.14D+02 2.44D+00. 126 vectors produced by pass 2 Test12= 1.24D-14 1.00D-09 XBig12= 5.79D-01 7.25D-02. 126 vectors produced by pass 3 Test12= 1.24D-14 1.00D-09 XBig12= 2.20D-04 1.11D-03. 67 vectors produced by pass 4 Test12= 1.24D-14 1.00D-09 XBig12= 4.29D-08 4.30D-05. 3 vectors produced by pass 5 Test12= 1.24D-14 1.00D-09 XBig12= 3.47D-12 1.83D-07. 3 vectors produced by pass 6 Test12= 1.24D-14 1.00D-09 XBig12= 1.27D-15 2.61D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 577 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 219.938 29.458 188.057 7.906 -22.847 204.113 368.661 75.820 352.133 20.258 -75.905 424.955 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3259.900S 2017-04-22T19:23:46.000+02:00 -14.00258 -13.99393 -9.94498 -9.93761 -9.92872 -9.92651 -9.92401 -9.92348 -9.92215 -9.92159 -9.91337 -9.91303 -9.91256 -9.91183 -9.91153 -9.91128 -9.91089 -9.90963 -9.88695 -9.88222 -0.84087 -0.82686 -0.80221 -0.75981 -0.74031 -0.70275 -0.68945 -0.67758 -0.67217 -0.65022 -0.62809 -0.57267 -0.56469 -0.56273 -0.55580 -0.53251 -0.50558 -0.47444 -0.46784 -0.45812 -0.44883 -0.43543 -0.43010 -0.40942 -0.40210 -0.40034 -0.38947 -0.38497 -0.37947 -0.37178 -0.36369 -0.35733 -0.34881 -0.34332 -0.33766 -0.33218 -0.33004 -0.32310 -0.31427 -0.31146 -0.30341 -0.30121 -0.29618 -0.29374 -0.29089 -0.28731 -0.27648 -0.27401 -0.25574 -0.22773 -0.20031 -0.16972 -0.07787 -0.04818 -0.01989 0.00042 0.00618 0.04030 0.06847 0.07326 0.08194 0.08405 0.09330 0.10322 0.10560 0.10939 0.11266 0.11744 0.12152 0.12318 0.12971 0.13035 0.13815 0.14008 0.14778 0.15128 0.15715 0.16385 0.16811 0.17115 0.17649 0.17859 0.18179 0.18544 0.19234 0.19648 0.19956 0.20289 0.21353 0.22083 0.22583 0.22831 0.23314 0.24647 0.24830 0.25388 0.26647 0.26935 0.28002 0.28048 0.29162 0.29315 0.29991 0.30509 0.31216 0.31323 0.31588 0.32652 0.33235 0.34420 0.34578 0.35223 0.35861 0.36179 0.36900 0.37511 0.38036 0.38323 0.38625 0.38983 0.39420 0.39893 0.40704 0.40911 0.41905 0.42566 0.42735 0.43258 0.44148 0.44300 0.45491 0.46202 0.46647 0.46813 0.47051 0.49727 0.49972 0.50758 0.52700 0.53626 0.54979 0.55574 0.56996 0.58074 0.58885 0.60332 0.61880 0.62381 0.64023 0.64157 0.66958 0.67581 0.68494 0.69984 0.72113 0.74670 0.76702 0.77885 0.80466 0.83085 0.83416 0.85977 0.87313 0.89103 0.89731 0.90565 0.92983 0.93946 0.94917 0.95950 0.96941 0.97947 0.98333 0.99568 1.00215 1.01810 1.03727 1.05680 1.06032 1.07687 1.08377 1.10354 1.11163 1.12675 1.13364 1.14368 1.15733 1.17618 1.18206 1.21084 1.22401 1.24098 1.25357 1.28676 1.30397 1.32890 1.34791 1.36171 1.37594 1.42456 1.43671 1.48376 1.49868 1.54204 22.27978 22.47198 22.49546 22.52559 22.55532 22.57023 22.58083 22.59972 22.61515 22.63465 22.64695 22.66069 22.67122 22.68283 22.70114 22.73927 22.76586 22.79653 31.49964 31.53903 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 N N 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 H H H H H -0.124423 -0.016127 -0.494503 -0.370261 -0.198229 0.350734 -0.317118 -0.316977 0.171807 0.416005 -0.410742 -0.674453 -0.670811 -0.204753 -0.365702 -0.459497 -0.262165 -0.430916 -0.267495 -0.241934 0.217894 0.225052 0.226969 0.202971 0.282100 0.192045 0.208465 0.187426 0.203329 0.232521 0.223687 0.209893 0.211340 0.230909 0.217938 0.207548 0.239941 0.240662 0.228186 0.238855 0.229677 0.230152 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 N N C C C C C C C C C C C C C C C C C C -0.124423 -0.016127 -0.051558 0.059679 0.083871 0.350734 0.083392 0.073779 0.171807 0.416005 -0.178221 -0.029533 -0.014416 -0.204753 -0.125761 -0.218836 -0.033980 -0.192061 -0.037818 -0.011782 0.00000 6.09472326e-01 -1.29135091e+00 -1.45652170e+00 2.19937735e+02 2.94581907e+01 1.88057001e+02 7.90648275e+00 -2.28472579e+01 2.04113345e+02 -8.8256 -2.7056 -0.0006 -0.0005 0.0002 15.2741 21.2374 30.2199 39.8469 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.0962 29.9741 39.5891 52.7357 77.3128 77.9373 81.8276 113.9486 132.9238 161.3569 177.0171 202.1549 214.4635 235.3249 269.5642 291.7776 295.7992 335.0787 358.3858 391.6320 415.0333 424.5628 438.5204 461.5563 470.5466 494.9767 510.8497 524.5201 548.9806 565.2998 614.5038 655.6434 692.0323 721.6477 745.1787 785.3761 788.8929 790.4932 794.9488 804.0728 812.5603 875.9234 878.6081 903.6714 917.2671 920.6603 960.1562 971.6132 984.2211 994.0028 996.2964 1010.1807 1032.8469 1047.7591 1068.2168 1073.5910 1084.7157 1085.5761 1094.5599 1115.6983 1145.6638 1153.4890 1177.0527 1184.5552 1193.7726 1212.3758 1234.6898 1237.4010 1252.3998 1267.4998 1275.7578 1286.6262 1292.1559 1318.1955 1340.7668 1360.6696 1366.3925 1373.4472 1377.5562 1388.2462 1392.6706 1406.4744 1420.1778 1439.7508 1457.1982 1460.5498 1463.9147 1466.3084 1474.2670 1480.0701 1481.5443 1486.8887 1490.9846 1517.4151 1589.9563 1602.0007 1634.0852 2178.9950 2860.5536 2866.9660 2883.6406 2950.2069 2984.7286 2985.0900 3009.9461 3026.9383 3035.8416 3050.5831 3066.9072 3077.3585 3078.9933 3090.3419 3091.0939 3122.0583 3124.8068 3135.5591 3141.9533 3152.7606 3161.3119 3167.3490 5.0149 4.1773 3.3923 2.9885 2.9176 4.7191 1.9227 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