Gaussian 09 GINC-KIMIK2020 CBGUSER 000230601 EM64L-G09RevD.01 4-Jan-2018 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 264.1940999999998 0 1 AuxInfo=1/0/N:21,20,5,18,19,6,7,15,16,8,9,11,13,12,14,10,17,4,3,2,1/E:(6,7)(10,11)/CRV:4.3,5.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1/rA:41OO1NN2CCCCCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s3s7;s3s4;s10;s11;s12;s4s13;s13;s14;s1s2s12;s15;s16s18;s1;s20;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s15;s16;s18;s19;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18133.inp" -scrdir="/scratch/" chk=000230601.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 000230601 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 16 16 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 3 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 13 14 15 15 16 16 18 18 19 20 20 20 21 21 21 17 20 17 8 9 10 10 14 6 7 22 23 8 24 25 9 26 27 28 29 30 31 11 12 32 13 17 14 15 16 18 33 19 34 19 35 36 21 37 38 39 40 41 1.3774 1.4647 1.2091 1.4956 1.4969 1.4203 1.3488 1.3859 1.535 1.5342 1.1064 1.107 1.5379 1.1054 1.1079 1.5371 1.1096 1.1051 1.1139 1.1119 1.1141 1.112 1.4495 1.3704 1.0935 1.4339 1.4956 1.4276 1.4279 1.435 1.3725 1.0952 1.3707 1.0903 1.4262 1.0887 1.0901 1.5137 1.1053 1.1048 1.0965 1.1011 1.0973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 17 8 8 9 10 6 6 6 7 7 22 5 5 5 8 8 24 5 5 5 9 9 26 3 3 3 6 6 28 3 3 3 7 7 30 3 3 4 10 10 12 11 11 13 12 12 14 4 4 13 13 13 18 14 14 19 1 1 2 15 15 19 16 16 18 1 1 1 21 21 37 20 20 20 39 39 40 1 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 20 9 10 10 14 7 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 6 28 29 28 29 29 7 30 31 30 31 31 4 11 11 12 32 32 13 17 17 14 15 15 13 16 16 18 33 33 19 34 34 2 12 12 19 35 35 18 36 36 21 37 38 37 38 38 39 40 41 40 41 41 117.7889 111.1387 116.6893 117.211 118.9888 111.1678 109.8522 109.8787 109.8816 109.8949 106.037 110.9299 110.2744 109.7829 109.8525 109.8156 106.0702 111.2442 110.1137 110.4015 109.2336 109.8147 105.8878 112.3295 106.6901 110.1078 110.3936 110.7016 106.3742 112.357 109.4526 106.6559 110.4357 110.8332 106.8939 119.0185 119.2103 121.4655 119.3429 119.5152 121.1418 120.6443 119.3537 120.0009 116.7947 124.5146 118.6905 122.7286 117.5678 119.7016 120.5339 118.7521 120.7091 119.7947 118.105 122.1001 121.4986 109.2439 129.2549 120.6005 120.6847 118.7144 120.6749 120.6942 118.6306 109.8537 100.6259 108.5251 113.4378 112.6957 110.9442 111.4807 111.1562 111.7335 107.3443 107.7931 107.1033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 20 20 17 17 17 9 9 9 10 10 10 8 8 8 10 10 10 8 8 9 9 14 14 10 10 7 7 7 22 22 22 23 23 23 6 6 6 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 3 3 4 4 10 10 32 32 11 11 17 17 11 11 13 13 12 12 15 15 12 12 14 14 4 4 13 13 13 13 33 33 14 14 34 34 15 15 35 35 1 1 1 37 37 37 38 38 38 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 20 20 17 17 20 20 20 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 14 14 6 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 9 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 2 12 21 37 38 6 28 29 6 28 29 7 30 31 7 30 31 4 11 4 11 3 11 13 16 8 24 25 8 24 25 8 24 25 9 26 27 9 26 27 9 26 27 3 28 29 3 28 29 3 28 29 3 30 31 3 30 31 3 30 31 12 32 12 32 13 17 13 17 14 15 14 15 1 2 1 2 4 16 4 16 18 33 18 33 19 34 19 34 19 35 19 35 18 36 18 36 16 36 16 36 39 40 41 39 40 41 39 40 41 2.1145 -178.4186 77.6389 -162.4927 -45.9775 56.1503 -64.9429 -179.9782 -81.8453 157.0615 42.0262 -55.7411 -178.8104 65.8898 82.0146 -41.0547 -156.3545 146.4577 -39.7966 11.0318 -175.2225 171.3613 -2.238 1.5236 -178.9937 53.0956 175.0259 -68.4563 174.9347 -63.135 53.3827 -68.7783 53.1521 169.6698 -52.8597 68.3899 -175.0427 -174.6816 -53.4321 63.1354 69.0048 -169.7457 -53.1783 -55.1067 63.836 -178.647 -177.2831 -58.3404 59.1766 66.426 -174.6313 -57.1143 54.4337 176.9493 -64.7826 -67.3292 55.1864 173.4546 176.9558 -60.5286 57.7396 -172.1956 7.7619 1.3917 -178.6508 0.2487 179.8677 -179.7081 -0.0891 -0.92 178.9461 179.4634 -0.6705 27.4601 -153.127 -152.9184 26.4946 0.0543 -179.4177 -179.8199 0.708 179.5122 -1.2941 -0.624 178.5697 -179.816 0.3202 -0.317 179.8192 0.1429 179.8981 -179.0349 0.7203 -0.1741 -179.9774 179.684 -0.1193 0.2666 -179.9261 -179.4933 0.314 171.6076 -68.6692 50.918 59.8787 179.6018 -60.8109 -67.2503 52.4728 172.06 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 246 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 41 41 41 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= 70626 LenC2= 12177 LenP2D= 38608. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 5.30D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00144 0.00482 0.00495 0.00536 0.00847 0.01013 0.01373 0.01534 0.01660 0.01670 0.01722 0.01874 0.01932 0.01940 0.01965 0.01987 0.02077 0.02096 0.02099 0.02164 0.02171 0.02271 0.02602 0.03466 0.03999 0.04225 0.04328 0.04868 0.04950 0.05120 0.05529 0.05660 0.05732 0.05812 0.05849 0.06048 0.06254 0.06774 0.07963 0.07971 0.08011 0.08164 0.08936 0.09118 0.09334 0.11669 0.11985 0.12298 0.13781 0.15435 0.15903 0.15976 0.16001 0.16004 0.16020 0.16052 0.16057 0.16242 0.16468 0.21987 0.22066 0.22435 0.22539 0.23289 0.24260 0.24489 0.24654 0.24785 0.25058 0.27028 0.27373 0.28118 0.28256 0.28410 0.28850 0.30784 0.31001 0.31607 0.32127 0.32192 0.32365 0.32416 0.32601 0.32738 0.32837 0.32946 0.32995 0.33096 0.33116 0.33134 0.33212 0.33604 0.34013 0.34049 0.34264 0.34415 0.34777 0.34841 0.34975 0.35577 0.36395 0.38022 0.38841 0.39195 0.40183 0.41467 0.42449 0.44889 0.46286 0.47792 0.48696 0.50286 0.50522 0.51003 0.58636 0.91499 RFO step: Lambda=-1.02811410D-07. 1 2 0.00096778 0.00000067 0.00000347 0.00000343 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 D105 D106 D107 D108 D109 D110 2.65350 2.82348 2.37513 2.78714 2.79841 2.63399 2.56755 2.60962 2.92372 2.92360 2.09047 2.09815 2.92976 2.09253 2.09283 2.92239 2.09248 2.09185 2.10139 2.07790 2.07855 2.10100 2.73041 2.64130 2.05844 2.74376 2.83614 2.74800 2.70609 2.70850 2.64510 2.06306 2.63884 2.06789 2.69994 2.07025 2.07123 2.89406 2.08240 2.08624 2.08998 2.08364 2.08579 2.02777 1.98591 2.18790 2.10761 2.08346 1.92942 1.92565 1.90575 1.93088 1.90643 1.86436 1.93263 1.93115 1.91530 1.90485 1.90163 1.87720 1.93556 1.91747 1.92907 1.90020 1.90568 1.87461 1.93720 1.89530 1.93564 1.90059 1.92297 1.87037 1.93372 1.87717 1.89391 1.95074 1.90941 1.89758 2.04795 2.12537 2.10984 2.10492 2.12317 2.05509 2.09012 2.06478 2.12827 2.01939 2.19116 2.07264 2.15861 2.04459 2.07998 2.10572 2.07369 2.10377 2.10694 2.04742 2.12883 2.12080 1.95158 2.21080 2.10428 2.08870 2.09021 2.09682 2.09503 2.09133 1.93449 1.80658 1.89437 1.95673 1.94172 1.92473 1.91370 1.93362 1.93704 1.88796 1.88866 1.90163 0.02863 -3.11822 1.49081 -2.69142 -0.64653 0.99674 -1.09195 3.14042 -2.08122 2.11327 0.06246 -0.99720 -3.13394 1.09936 2.08400 -0.05273 -2.10262 3.07542 -0.07250 0.00159 3.13686 3.13807 0.00275 0.00394 3.14132 0.93862 3.05306 -1.16134 3.08007 -1.08868 0.98011 -1.15914 0.95530 3.02409 -0.94262 1.15885 -3.05867 -3.08101 -0.97955 1.08612 1.15473 -3.02699 -0.96132 -0.95407 1.13146 -3.10506 -3.08398 -0.99844 1.04822 1.15402 -3.04363 -0.99696 0.95608 3.04937 -1.13121 -1.15561 0.93768 3.04028 3.08584 -1.10406 0.99855 -3.14148 -0.00361 -0.00643 3.13144 0.00335 3.13989 -3.13467 0.00188 0.00281 -3.13892 -3.13355 0.00791 0.03858 -3.10860 -3.10818 0.02783 -0.00668 3.13921 3.13504 -0.00225 -3.13997 -0.00067 0.00148 3.14078 -3.13620 0.00482 0.00137 -3.14079 0.00021 3.14127 -3.13905 0.00201 0.00032 3.14143 -3.14067 0.00044 -0.00114 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-0.00051 -0.00222 -0.00226 -0.00245 0.00022 0.00010 0.00017 0.00206 0.00194 0.00201 0.00150 0.00133 -0.00057 -0.00074 0.00013 0.00030 -0.00015 -0.00030 0.00015 0.00007 0.00016 0.00004 -0.00004 0.00005 0.00008 0.00000 0.00009 -0.00019 -0.00019 -0.00013 -0.00009 -0.00009 -0.00003 -0.00011 -0.00010 -0.00004 0.00007 0.00024 0.00025 0.00003 0.00020 0.00020 0.00004 0.00020 0.00021 0.00002 0.00002 0.00001 0.00009 0.00009 0.00008 0.00004 0.00004 0.00003 -0.00005 -0.00012 -0.00023 -0.00029 -0.00001 0.00004 0.00006 0.00010 0.00015 0.00019 0.00010 0.00014 0.00029 0.00030 0.00034 0.00035 -0.00007 0.00007 -0.00011 0.00004 -0.00003 -0.00005 0.00001 -0.00001 0.00009 0.00007 -0.00005 -0.00007 -0.00004 -0.00003 -0.00002 -0.00001 0.00002 -0.00001 0.00004 0.00001 0.00002 0.00005 0.00002 0.00005 0.00137 0.00118 0.00130 0.00132 0.00114 0.00125 0.00157 0.00139 0.00150 -0.00010 -0.00002 -0.00007 -0.00017 -0.00001 -0.00009 0.00015 -0.00014 -0.00006 -0.00005 0.00000 0.00004 0.00013 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00011 0.00001 0.00003 0.00002 0.00019 0.00006 0.00011 0.00010 -0.00007 -0.00003 -0.00009 0.00001 0.00007 0.00000 0.00001 -0.00003 -0.00001 0.00003 0.00000 0.00003 0.00000 -0.00003 0.00007 -0.00016 0.00003 -0.00001 -0.00005 0.00008 -0.00003 0.00004 0.00001 -0.00006 -0.00005 0.00011 0.00005 -0.00011 -0.00002 0.00002 -0.00002 -0.00002 0.00008 0.00012 -0.00014 -0.00004 0.00009 0.00013 0.00002 -0.00012 -0.00015 0.00003 0.00011 -0.00006 -0.00001 -0.00001 -0.00014 0.00012 0.00001 0.00007 -0.00008 0.00008 -0.00001 -0.00007 0.00000 -0.00020 0.00020 -0.00009 0.00016 -0.00006 0.00009 -0.00009 0.00000 0.00003 -0.00007 0.00004 0.00003 -0.00008 0.00006 -0.00003 -0.00007 0.00010 0.00002 0.00005 -0.00007 -0.00002 0.00007 -0.00005 0.00008 -0.00002 0.00008 0.00000 -0.00001 -0.00013 0.00003 -0.00011 0.00017 -0.00016 0.00009 -0.00002 0.00050 0.00059 -0.00025 -0.00022 -0.00035 -0.00030 -0.00029 -0.00042 0.00079 0.00080 0.00068 0.00033 0.00032 0.00021 -0.00072 -0.00073 -0.00084 -0.00086 -0.00137 0.00030 -0.00021 -0.00006 0.00044 0.00005 -0.00015 0.00017 0.00006 0.00019 0.00024 0.00013 0.00026 0.00020 0.00009 0.00022 -0.00015 -0.00002 -0.00002 -0.00024 -0.00011 -0.00011 -0.00020 -0.00007 -0.00007 0.00001 0.00015 0.00003 -0.00002 0.00013 0.00000 0.00004 0.00018 0.00006 -0.00010 -0.00011 -0.00006 -0.00015 -0.00015 -0.00011 -0.00009 -0.00010 -0.00006 -0.00003 -0.00028 -0.00056 -0.00081 0.00017 0.00008 0.00041 0.00032 0.00028 0.00026 0.00038 0.00035 0.00095 0.00104 0.00086 0.00095 -0.00041 -0.00021 -0.00039 -0.00019 0.00015 0.00001 0.00012 -0.00001 0.00031 0.00022 0.00012 0.00004 0.00001 0.00001 0.00015 0.00015 0.00002 0.00001 0.00010 0.00010 -0.00008 -0.00008 -0.00009 -0.00008 0.00227 0.00202 0.00203 0.00224 0.00200 0.00201 0.00242 0.00218 0.00219 2.65340 2.82346 2.37506 2.78698 2.79841 2.63390 2.56771 2.60948 2.92367 2.92355 2.09046 2.09819 2.92989 2.09253 2.09283 2.92241 2.09248 2.09186 2.10139 2.07789 2.07854 2.10099 2.73031 2.64131 2.05847 2.74378 2.83633 2.74806 2.70620 2.70860 2.64503 2.06303 2.63876 2.06791 2.70001 2.07025 2.07124 2.89403 2.08239 2.08626 2.08997 2.08367 2.08579 2.02774 1.98598 2.18774 2.10765 2.08345 1.92937 1.92573 1.90572 1.93092 1.90645 1.86430 1.93258 1.93125 1.91535 1.90473 1.90161 1.87722 1.93554 1.91746 1.92915 1.90032 1.90554 1.87457 1.93729 1.89544 1.93566 1.90047 1.92282 1.87040 1.93383 1.87712 1.89390 1.95073 1.90926 1.89770 2.04796 2.12544 2.10977 2.10500 2.12316 2.05502 2.09012 2.06458 2.12848 2.01929 2.19132 2.07257 2.15870 2.04450 2.07998 2.10575 2.07362 2.10381 2.10697 2.04734 2.12888 2.12077 1.95150 2.21090 2.10430 2.08875 2.09013 2.09680 2.09510 2.09129 1.93457 1.80655 1.89446 1.95673 1.94171 1.92460 1.91373 1.93351 1.93721 1.88780 1.88874 1.90162 0.02913 -3.11763 1.49056 -2.69164 -0.64688 0.99644 -1.09225 3.14001 -2.08042 2.11407 0.06314 -0.99687 -3.13362 1.09957 2.08329 -0.05346 -2.10346 3.07456 -0.07387 0.00190 3.13666 3.13801 0.00319 0.00399 3.14117 0.93879 3.05312 -1.16115 3.08031 -1.08855 0.98036 -1.15894 0.95539 3.02430 -0.94277 1.15883 -3.05869 -3.08125 -0.97965 1.08601 1.15452 -3.02706 -0.96140 -0.95406 1.13162 -3.10503 -3.08400 -0.99832 1.04822 1.15406 -3.04345 -0.99691 0.95598 3.04926 -1.13127 -1.15576 0.93752 3.04018 3.08574 -1.10416 0.99850 -3.14151 -0.00389 -0.00699 3.13063 0.00352 3.13997 -3.13426 0.00220 0.00309 -3.13866 -3.13317 0.00826 0.03952 -3.10756 -3.10732 0.02877 -0.00709 3.13900 3.13466 -0.00244 -3.13982 -0.00066 0.00160 3.14076 -3.13589 0.00504 0.00149 -3.14076 0.00022 3.14128 -3.13890 0.00216 0.00033 3.14144 -3.14057 0.00054 -0.00122 3.14086 3.14090 -0.00020 3.06000 -1.14085 0.97417 1.05083 3.13317 -1.03499 -1.11348 0.96886 3.08388 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000015 0.006001 0.000968 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.180744e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 3 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 13 14 15 15 16 16 18 18 19 20 20 20 21 21 21 17 20 17 8 9 10 10 14 6 7 22 23 8 24 25 9 26 27 28 29 30 31 11 12 32 13 17 14 15 16 18 33 19 34 19 35 36 21 37 38 39 40 41 1.4042 1.4941 1.2569 1.4749 1.4809 1.3938 1.3587 1.381 1.5472 1.5471 1.1062 1.1103 1.5504 1.1073 1.1075 1.5465 1.1073 1.107 1.112 1.0996 1.0999 1.1118 1.4449 1.3977 1.0893 1.4519 1.5008 1.4542 1.432 1.4333 1.3997 1.0917 1.3964 1.0943 1.4287 1.0955 1.096 1.5315 1.102 1.104 1.106 1.1026 1.1038 -DE/DX = 0.0|-DE/DX = 0.0|-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|-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 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 17 8 8 9 10 6 6 6 7 7 22 5 5 5 8 8 24 5 5 5 9 9 26 3 3 3 6 6 28 3 3 3 7 7 30 3 3 4 10 10 12 11 11 13 12 12 14 4 4 13 13 13 18 14 14 19 1 1 2 15 15 19 16 16 18 1 1 1 21 21 37 20 20 20 39 39 40 1 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 20 9 10 10 14 7 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 6 28 29 28 29 29 7 30 31 30 31 31 4 11 11 12 32 32 13 17 17 14 15 15 13 16 16 18 33 33 19 34 34 2 12 12 19 35 35 18 36 36 21 37 38 37 38 38 39 40 41 40 41 41 116.1826 113.7844 125.3574 120.7574 119.3735 110.5473 110.3315 109.1912 110.6313 109.2307 106.82 110.7315 110.6465 109.7387 109.1398 108.9555 107.5558 110.8992 109.8631 110.5274 108.8735 109.1875 107.4072 110.9932 108.5929 110.9042 108.8956 110.178 107.1644 110.7939 107.554 108.5132 111.7692 109.4011 108.7232 117.3389 121.7749 120.8852 120.6032 121.6488 117.7477 119.7549 118.3032 121.9412 115.7024 125.5444 118.7532 123.6793 117.1464 119.1738 120.6488 118.8139 120.5371 120.7186 117.3086 121.9727 121.5127 111.817 126.6695 120.5663 119.6738 119.76 120.139 120.0363 119.8247 110.8379 103.5092 108.5396 112.1122 111.2523 110.2787 109.6468 110.7883 110.9843 108.1721 108.212 108.9557 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-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 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 D105 D106 D107 D108 D109 20 20 17 17 17 9 9 9 10 10 10 8 8 8 10 10 10 8 8 9 9 14 14 10 10 7 7 7 22 22 22 23 23 23 6 6 6 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 3 3 4 4 10 10 32 32 11 11 17 17 11 11 13 13 12 12 15 15 12 12 14 14 4 4 13 13 13 13 33 33 14 14 34 34 15 15 35 35 1 1 1 37 37 37 38 38 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 20 17 17 20 20 20 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 14 14 6 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 9 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 2 12 21 37 38 6 28 29 6 28 29 7 30 31 7 30 31 4 11 4 11 3 11 13 16 8 24 25 8 24 25 8 24 25 9 26 27 9 26 27 9 26 27 3 28 29 3 28 29 3 28 29 3 30 31 3 30 31 3 30 31 12 32 12 32 13 17 13 17 14 15 14 15 1 2 1 2 4 16 4 16 18 33 18 33 19 34 19 34 19 35 19 35 18 36 18 36 16 36 16 36 39 40 41 39 40 41 39 40 1.6403 -178.6608 85.4173 -154.2068 -37.0434 57.1091 -62.5643 179.933 -119.245 121.0816 3.5788 -57.1356 -179.5616 62.9884 119.4046 -3.0215 -120.4714 176.2087 -4.1537 0.0913 179.729 179.7984 0.1573 0.2259 179.9841 53.7792 174.9274 -66.5398 176.475 -62.3767 56.156 -66.4136 54.7346 173.2674 -54.0083 66.3969 -175.2489 -176.5291 -56.1238 62.2303 66.1609 -173.4339 -55.0798 -54.6644 64.8281 -177.9067 -176.6991 -57.2066 60.0585 66.1206 -174.3869 -57.1218 54.7793 174.716 -64.8134 -66.2119 53.7249 174.1954 176.8056 -63.2577 57.2128 -179.9935 -0.2066 -0.3685 179.4184 0.1918 179.9026 -179.6032 0.1076 0.1609 -179.8471 -179.5391 0.453 2.2103 -178.1097 -178.0856 1.5944 -0.3827 179.8637 179.6247 -0.1289 -179.9072 -0.0386 0.0846 179.9532 -179.6909 0.2761 0.0787 -179.9543 0.0119 179.9815 -179.8544 0.1151 0.0183 179.9906 -179.9472 0.0251 -0.0651 179.9625 179.9654 -0.007 175.1951 -65.4814 55.6996 60.0796 179.4031 -59.4159 -63.9363 55.3872 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 264.1940999999998 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6.822161 8.513014 8.014728 6.862428 9.455126 9.235530 7.219678 8.019082 2.558229 2.494091 0.000000 5.569129 7.177062 2.787789 4.554773 2.185773 1.107477 2.838165 2.178441 3.376744 3.578923 3.965101 5.176829 5.953377 5.616397 7.290982 6.747564 5.992355 8.156158 7.919664 6.749852 7.770521 2.504753 3.095767 1.786750 0.000000 7.039470 8.032878 2.784037 3.714666 2.187180 2.838685 1.107292 3.371654 2.173816 3.532054 4.669639 5.693555 5.836576 4.901394 7.108620 5.559821 6.954590 7.542913 6.860044 8.438516 9.384880 2.510962 3.097163 3.861269 2.685813 0.000000 8.268374 9.320824 3.440025 4.565099 2.195435 3.508401 1.106958 3.941231 2.177646 4.475707 5.774974 6.884400 6.971032 5.866195 8.265207 6.371110 8.210129 8.595481 7.744256 9.687441 10.458581 2.559735 2.494776 4.359538 3.858191 1.784609 0.000000 5.521443 7.224289 2.111333 4.362183 2.819254 2.181012 3.346238 1.112007 2.742212 3.254047 3.746844 5.119952 5.953023 5.557384 7.368432 6.735337 5.985331 8.253615 7.978920 6.729222 7.172918 3.835200 2.652569 2.485565 3.090513 4.042701 4.152217 0.000000 3.948487 5.808820 2.131121 4.020370 3.504424 2.188322 3.948593 1.099575 3.427652 2.676908 2.559335 3.906359 4.997741 4.963971 6.368349 6.314881 4.552754 7.431446 7.410518 5.145618 5.814774 4.351648 3.835395 2.517599 2.495984 4.198321 4.987233 1.779696 0.000000 6.654066 7.320363 2.094107 2.229302 3.514822 3.937701 2.205232 3.398169 1.099921 2.530504 3.974266 4.863755 4.726535 3.526131 5.986703 4.059695 6.308615 6.283065 5.455927 8.140523 8.764767 4.368050 3.855366 4.977669 4.180343 2.494542 2.559177 3.720704 4.216534 0.000000 6.933548 8.034671 2.115322 3.534725 2.826305 3.355225 2.184012 2.745742 1.111801 3.211322 4.453840 5.618971 5.846335 4.879585 7.201087 5.619123 6.903522 7.684988 6.992035 8.342613 8.814931 3.843503 2.660024 4.159431 4.051663 3.091060 2.490352 2.541780 3.740122 1.797503 0.000000 2.237960 3.897256 2.762451 3.427378 5.050248 3.824214 5.045469 2.714493 4.237338 2.219422 1.089279 2.134906 3.441135 3.867230 4.692086 5.300159 2.640751 5.895648 6.151433 3.637879 4.385045 5.882269 5.527718 4.310004 3.710541 5.018420 6.096537 3.410840 1.916013 4.617947 4.741070 0.000000 4.142649 2.168459 6.338525 4.668192 9.024687 8.186076 8.302638 7.182501 7.317296 4.953712 4.193658 2.811242 2.179326 3.470249 1.091725 3.933420 2.749238 2.168861 3.449470 4.873796 5.362737 9.789282 9.656867 8.940288 7.770917 7.897419 9.124639 7.874667 6.716127 6.897070 7.995895 4.896131 0.000000 7.023316 6.469744 4.780265 2.578197 6.902008 6.979742 5.535415 6.240045 4.625379 3.935243 4.797714 4.625631 3.466748 2.165840 3.935595 1.094282 6.003184 3.454825 2.183050 8.405670 8.986759 7.623331 7.423653 8.051843 6.816439 5.229086 5.819821 6.765975 6.595528 3.618560 5.265542 5.866591 5.027284 0.000000 6.541511 4.663214 7.502641 5.320338 10.104101 9.589533 9.059894 8.654937 8.086006 6.150299 5.910723 4.721172 3.450955 3.941447 2.162802 3.436334 5.139073 1.095529 2.189830 7.367202 7.795704 10.836775 10.741143 10.500480 9.183594 8.593862 9.662565 9.317138 8.448018 7.361028 8.771392 6.837805 2.496809 4.359532 0.000000 7.686218 6.359646 6.914869 4.564615 9.243752 9.115113 7.945635 8.296288 7.034278 5.783807 6.149843 5.400699 3.952283 3.453151 3.444069 2.164144 6.387464 2.190960 1.096049 8.829069 9.327349 9.942548 9.827119 10.150269 8.811365 7.518301 8.298023 8.885493 8.415599 6.089029 7.682204 7.224034 4.349149 2.524565 2.517647 0.000000 2.053276 3.725998 6.520861 6.944047 8.273089 6.783617 8.593264 6.068269 7.998192 5.936838 4.547100 4.433905 5.772563 6.873176 6.325444 8.197421 3.284710 7.721144 8.562342 1.101960 2.197779 8.881107 8.760286 6.794474 6.456031 8.428348 9.689681 6.625623 4.991426 8.400996 8.469051 3.805233 5.818835 9.033445 8.295423 9.641171 0.000000 2.121350 2.405550 7.026110 6.830967 9.138007 7.752054 9.172849 6.938692 8.463320 6.117003 4.686651 4.027954 5.082144 6.402366 5.245522 7.559590 2.579287 6.595136 7.643219 1.103988 2.188580 9.782368 9.714314 7.980005 7.318146 8.883220 10.243513 7.588560 5.952860 8.641776 9.034905 4.327272 4.519425 8.521370 6.991827 8.670850 1.810079 0.000000 3.444098 4.111035 8.095189 8.224423 10.211376 8.786827 10.423756 7.779239 9.550184 7.375015 5.969739 5.549171 6.683146 7.930914 6.907503 9.128525 4.202528 8.239910 9.264334 2.169681 1.105967 10.958010 10.550107 8.816702 8.631236 10.375995 11.475710 8.112008 6.736569 9.845815 9.860653 5.397764 6.189974 10.051104 8.618112 10.289358 2.537722 2.551051 0.000000 2.800253 2.846583 7.197631 6.955516 9.654819 8.362310 9.625562 7.178751 8.586927 6.297196 4.948614 4.305266 5.253884 6.516748 5.388886 7.620892 3.044359 6.670096 7.688347 2.181695 1.102614 10.495492 9.998903 8.597479 8.235866 9.580009 10.626692 7.520679 6.248557 8.724644 8.903180 4.649621 4.708374 8.563194 7.049334 8.686631 3.110295 2.512477 1.788728 0.000000 2.726344 3.997913 6.666065 7.021169 8.814841 7.452223 9.042472 6.309920 8.087989 6.079989 4.776670 4.646714 5.881268 6.934032 6.404519 8.207184 3.628674 7.743448 8.557400 2.185028 1.103752 9.640470 9.046131 7.494944 7.464251 9.130971 10.059493 6.512281 5.312631 8.441968 8.284081 4.133863 5.931385 9.025078 8.304612 9.609751 2.552738 3.106776 1.790101 1.795740 0.000000 0.3536934 0.2172067 0.1393800 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= 245 245 245 245 245 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 70626 LenC2= 12006 LenP2D= 37884. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 5.40D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 243 243 243 243 244 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -918.184118508389 -918.311985709344 -0.127867200956 -918.401633381059 -0.089647671714 -917.682916088614 0.718717292445 -918.496127877138 -0.813211788523 -918.552551476753 -0.056423599616 -918.564603841294 -0.012052364541 -918.565079681010 -0.000475839716 -918.565161747858 -0.000082066848 -918.565178777537 -0.000017029679 -918.565222512776 -0.000043735238 -918.565222565772 -0.000000052997 -918.565222879560 -0.000000313787 -918.565223197841 -0.000000318281 -918.565223246216 -0.000000048376 -918.565223248004 -0.000000001788 -918.565223248142 -0.000000000138 -918.565223248152 -0.000000000010 -918.565223248156 -0.000000000005 -918.565223248 19 9.146377545880e+02 -5.438426662953e+03 1.955914774886e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326632. IVT= 209132 IEndB= 209132 NGot= 939524096 MDV= 447103965 LenX= 447103965 LenY= 447041024 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.04913919e-01 1.23287436e+00 1.55283382e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 8 7 7 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 -0.019757603 0.006139885 0.003265417 0.067920022 -0.020182644 -0.005694418 0.001725596 -0.001447313 0.019247787 -0.003494643 -0.003409093 -0.001361307 -0.006147636 0.001228925 0.005634956 0.000693820 0.003878883 0.004317435 0.000621397 -0.005679038 0.005069540 0.003329555 0.005613980 -0.013741288 0.004066378 -0.009207128 -0.012199736 -0.000253735 0.002947021 -0.010865072 -0.022524692 0.003824128 -0.004308293 0.018272299 -0.000818239 0.004424291 0.008394150 -0.003494696 -0.000066768 -0.014330893 -0.006488166 -0.000618193 0.005910976 0.020348886 -0.002863989 -0.016275673 0.010263223 -0.006127361 -0.057367204 0.009385959 0.003423503 0.001674499 -0.017552694 0.005262691 0.016532691 -0.009852382 0.006225923 -0.003140637 0.006024806 0.007338014 0.006958243 -0.000053869 -0.009288917 -0.000405601 0.000227036 0.000467879 -0.000445649 0.000678081 -0.002436432 -0.000223876 0.001787418 -0.001348167 0.001251554 -0.001387966 -0.000905331 0.000759675 0.001208064 -0.002222844 -0.001432912 -0.000822498 -0.001660453 0.000842842 -0.000395959 0.003776809 -0.006811271 -0.003974474 -0.000220306 0.001063610 0.008830279 0.002351577 0.000179365 0.001425480 0.002671143 0.005184380 -0.003067861 0.000655848 -0.001216609 -0.001980846 -0.000133238 -0.002701781 -0.000281030 -0.000470400 0.004494739 -0.000761366 0.001217850 -0.000632079 -0.004162086 0.000909292 0.006869472 0.003023894 -0.000887663 0.001424239 0.002353695 -0.000743206 0.002885092 0.005208400 0.001333229 0.001314027 -0.001397077 0.001082494 -0.005206126 0.002018382 -0.000512296 0.067920022 0.010498800 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -918.578919930643 -918.578991770296 -0.000071839653 -918.579042369360 -0.000050599064 -918.579038367061 0.000004002299 -918.579043403297 -0.000005036236 -918.579043321311 0.000000081986 -918.579043442001 -0.000000120690 -918.579043450297 -0.000000008296 -918.579043450582 -0.000000000285 -918.579043450778 -0.000000000196 -918.579043450784 -0.000000000006 -918.579043451 11 9.139921359890e+02 -5.376894577626e+03 1.925592245191e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326632. IVT= 209132 IEndB= 209132 NGot= 939524096 MDV= 447103965 LenX= 447103965 LenY= 447041024 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= 31375 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 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 -18.804324 -18.761523 -14.022619 -13.981223 -10.032757 -9.975573 -9.958097 -9.937885 -9.936766 -9.935512 -9.919515 -9.916124 -9.915063 -9.902026 -9.900469 -9.898704 -9.895811 -9.895204 -9.895099 -9.892778 -9.892623 -1.006476 -0.928689 -0.890407 -0.837424 -0.762147 -0.745585 -0.725723 -0.699006 -0.691534 -0.672459 -0.661394 -0.619731 -0.602632 -0.583277 -0.562670 -0.550751 -0.542896 -0.515923 -0.495784 -0.478633 -0.465110 -0.461443 -0.445466 -0.422699 -0.413403 -0.409290 -0.407620 -0.403616 -0.395206 -0.390011 -0.386347 -0.374883 -0.373370 -0.369482 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0.81378 0.74828 0.47137 0.91939 0.89466 0.80113 -0.14659 -0.14364 0.20671 1.17439 0.81380 0.76429 0.40851 0.86235 0.93592 0.77709 0.17090 -0.03200 0.21392 1.17437 0.81398 0.75261 0.57547 0.93035 0.93727 0.74872 0.15297 0.05432 0.22704 1.17438 0.81402 0.75338 0.54140 0.93647 0.90941 0.76859 0.07840 0.12212 0.23249 1.17462 0.81372 0.79963 0.27551 0.88457 0.82500 0.73218 0.08280 0.05580 0.16649 1.17440 0.81412 0.75165 0.54146 0.92354 0.91770 0.76700 0.12100 0.00373 0.25102 1.17443 0.81413 0.75580 0.54359 0.91162 0.93683 0.75271 -0.03083 0.13266 0.23907 1.17445 0.81419 0.75126 0.60287 0.84628 0.78908 0.93621 0.12544 0.10588 0.11109 1.17423 0.81440 0.72797 0.67405 0.91878 0.93217 0.86687 0.20334 0.22834 0.12479 0.51501 0.26275 0.51286 0.29716 0.51325 0.28736 0.51214 0.27732 0.51214 0.27419 0.51328 0.28644 0.51265 0.27705 0.51946 0.27054 0.50687 0.21310 0.51322 0.28813 0.51262 0.22562 0.50917 0.19720 0.51364 0.23115 0.51611 0.25791 0.51617 0.25756 0.51620 0.26295 0.50998 0.25420 0.50709 0.27505 0.50819 0.23887 0.50873 0.26627 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 O O N N 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 -0.295767 -0.263882 -0.154052 -0.098065 -0.403928 -0.371781 -0.377781 -0.389748 -0.408230 0.210048 -0.427563 0.184277 0.260610 -0.089160 -0.367094 -0.330667 0.189674 -0.265605 -0.230001 -0.256732 -0.664941 0.222238 0.189973 0.199385 0.210533 0.213667 0.200280 0.210307 0.209997 0.280031 0.198642 0.261760 0.293627 0.255212 0.225987 0.226269 0.220849 0.235824 0.217862 0.252945 0.225000 0.00000 -1.07276959e+00 1.32835401e+00 -2.61320772e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7267 3.3763 -0.6642 4.3904 -114.8426 -108.0578 -126.1203 1.0741 0.6429 -3.3181 1.4976 8.2824 -9.7801 1.0741 0.6429 -3.3181 -51.4938 10.7208 29.9494 46.0075 11.9565 2.8370 -3.9522 8.5443 13.5315 -8.4767 -6036.3972 -3319.8267 -414.6565 -43.4274 -21.8977 47.4141 197.0441 -39.8690 266.7661 -1452.5847 -1082.1049 -717.9904 43.9150 3.4491 -0.2492 0 -918.5790435 6.456E-9 2.16E-5 1.1134502,6.157791,-7.2712411,0.7985846,0.4779774,-2.4669495 C01 [X(C17H20N2O2)] -1.0727696 1.328354 -0.2613208 @ -0.000017415 -0.000016360 0.000013246 0.000001180 0.000029150 -0.000000538 -0.000004392 -0.000005133 -0.000016939 0.000041311 -0.000063804 0.000002522 0.000013028 -0.000002248 0.000016430 -0.000028250 -0.000002726 0.000018048 0.000005384 0.000013712 0.000003292 0.000043383 -0.000022148 -0.000014638 -0.000004098 -0.000024085 0.000008589 0.000012140 0.000087509 0.000038903 -0.000035839 -0.000016271 -0.000004697 -0.000022945 -0.000054184 -0.000007770 0.000008658 0.000020850 -0.000002407 -0.000061602 0.000038718 -0.000026479 0.000040887 -0.000043497 0.000012364 0.000034366 -0.000033669 0.000010501 0.000032428 0.000067836 0.000000706 0.000008344 0.000043292 -0.000003126 -0.000045568 -0.000011067 -0.000004200 -0.000005263 -0.000045141 -0.000023699 -0.000019574 0.000018583 -0.000014426 -0.000002321 -0.000001699 -0.000002847 -0.000006239 0.000001921 -0.000005247 0.000010567 0.000004578 -0.000008657 0.000003670 -0.000002877 -0.000000825 -0.000005581 0.000006493 0.000000941 0.000003609 -0.000012007 -0.000006253 -0.000009899 0.000005061 0.000005653 -0.000005688 -0.000000633 0.000010846 0.000006112 0.000007408 0.000003340 -0.000008508 0.000003760 0.000000838 0.000010472 0.000010950 -0.000013978 -0.000015534 -0.000009608 0.000000072 -0.000011012 0.000006271 -0.000001059 0.000000107 -0.000011629 0.000000022 0.000010670 -0.000002481 0.000000849 -0.000003376 -0.000004945 -0.000001269 0.000011106 0.000026803 0.000012049 0.000019160 -0.000011505 0.000010617 -0.000002689 -0.000007352 -0.000003963 -0.000000788 0.000012176 -0.000006811 264.1940999999998 AuxInfo=1/0/N:21,20,5,18,19,6,7,15,16,8,9,11,13,12,14,10,17,4,3,2,1/E:(6,7)(10,11)/CRV:4.3,5.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1/rA:41OO1NN2CCCCCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s3s7;s3s4;s10;s11;s12;s4s13;s13;s14;s1s2s12;s15;s16s18;s1;s20;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s15;s16;s18;s19;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000230601 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C17H20N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.1940999999998 0 1 AuxInfo=1/0/N:21,20,5,18,19,6,7,15,16,8,9,11,13,12,14,10,17,4,3,2,1/E:(6,7)(10,11)/CRV:4.3,5.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1/rA:41OO1NN2CCCCCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s3s7;s3s4;s10;s11;s12;s4s13;s13;s14;s1s2s12;s15;s16s18;s1;s20;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s15;s16;s18;s19;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19043.inp" -scrdir="/scratch/" chk=000230601-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000230601 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 16 16 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000222 0.000055 0.122402 0.027014 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.107839e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1618.7311596876 250 584 250 76 76 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 41 41 41 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 0 264.1940999999998 AuxInfo=1/0/N:21,20,5,18,19,6,7,15,16,8,9,11,13,12,14,10,17,4,3,2,1/E:(6,7)(10,11)/CRV:4.3,5.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1/rA:41OO1NN2CCCCCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s3s7;s3s4;s10;s11;s12;s4s13;s13;s14;s1s2s12;s15;s16s18;s1;s20;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s15;s16;s18;s19;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.323004 0.000000 4.962342 6.144672 0.000000 5.007248 5.231564 2.351239 0.000000 7.196929 8.706578 2.929723 4.914383 0.000000 5.863251 7.571804 2.493458 4.649261 1.547167 0.000000 7.208548 8.348640 2.492080 3.880754 1.547104 2.543126 0.000000 4.896605 6.557311 1.474892 3.747691 2.548639 1.550363 2.946679 0.000000 6.415200 7.424019 1.480855 2.775923 2.547944 2.950442 1.546460 2.475867 0.000000 4.129446 4.925864 1.393848 1.358691 4.208059 3.611525 3.570369 2.548993 2.499382 0.000000 2.686819 3.674610 2.480217 2.439082 5.120706 4.133695 4.782476 3.009575 3.838510 1.444872 0.000000 2.406362 2.466821 3.749253 2.854125 6.427952 5.473076 5.941766 4.406462 4.968240 2.469310 1.397713 0.000000 3.770498 3.028019 4.247441 2.499775 6.963766 6.270644 6.168594 5.257990 5.145333 2.853920 2.464967 1.451937 0.000000 4.857934 4.465620 3.622601 1.380954 6.233300 5.845548 5.203793 4.910622 4.155262 2.365104 2.777972 2.460515 1.454176 0.000000 4.462373 2.915881 5.673674 3.774031 8.361007 7.670959 7.509914 6.681216 6.506576 4.281603 3.811393 2.564400 1.432003 2.483682 0.000000 6.184178 5.437604 4.750913 2.401560 7.144960 6.982817 5.911914 6.141309 4.932786 3.653217 4.210937 3.780848 2.490158 1.433279 2.841696 0.000000 1.404173 1.256865 4.968973 4.353551 7.494865 6.338091 7.211326 5.308169 6.305635 3.830492 2.489033 1.500821 2.581914 3.866685 3.080338 5.068018 0.000000 5.854874 4.251541 6.415812 4.225147 9.021786 8.529748 7.980271 7.592581 6.992641 5.073120 4.921818 3.824759 2.460380 2.845942 1.399727 2.448426 4.478840 0.000000 6.597068 5.355957 6.029343 3.689374 8.482085 8.229236 7.275360 7.361849 6.314418 4.822203 5.085281 4.304767 2.856293 2.459480 2.456530 1.396416 5.312722 1.428745 0.000000 1.494120 2.733889 6.397006 6.487042 8.476912 7.060644 8.612399 6.173483 7.864711 5.620073 4.179079 3.787502 5.034132 6.244561 5.450654 7.508741 2.460796 6.843491 7.763315 0.000000 2.491132 3.308702 7.054779 7.137350 9.283431 7.903697 9.419918 6.824827 8.498274 6.301469 4.908130 4.502074 5.660081 6.867876 5.985591 8.085840 3.227339 7.334160 8.286899 1.531470 0.000000 7.938440 9.464824 3.931371 5.769234 1.106228 2.192443 2.196210 3.511834 3.512517 5.121126 5.981377 7.247125 7.770501 7.044104 9.134944 7.899480 8.270364 9.770623 9.215192 9.167093 10.070181 0.000000 7.710916 9.296216 3.351092 5.451919 1.110292 2.180788 2.181245 2.835760 2.834701 4.730681 5.656105 7.008468 7.569897 6.813514 8.988105 7.713542 8.064406 9.648079 9.078350 8.965651 9.626125 1.779694 0.000000 6.179981 8.101966 3.439349 5.661783 2.197281 1.107322 3.509463 2.180721 3.943555 4.529685 4.838440 6.180293 7.123362 6.822161 8.513014 8.014728 6.862428 9.455126 9.235530 7.219679 8.019082 2.558228 2.494090 0.000000 5.569130 7.177063 2.787789 4.554773 2.185773 1.107477 2.838165 2.178441 3.376744 3.578923 3.965102 5.176828 5.953377 5.616397 7.290982 6.747564 5.992355 8.156158 7.919664 6.749852 7.770521 2.504753 3.095767 1.786751 0.000000 7.039470 8.032878 2.784036 3.714665 2.187180 2.838684 1.107292 3.371653 2.173816 3.532053 4.669639 5.693554 5.836575 4.901393 7.108620 5.559820 6.954589 7.542913 6.860044 8.438516 9.384880 2.510962 3.097163 3.861268 2.685812 0.000000 8.268374 9.320824 3.440025 4.565099 2.195435 3.508400 1.106958 3.941231 2.177646 4.475706 5.774975 6.884400 6.971032 5.866196 8.265207 6.371110 8.210129 8.595481 7.744257 9.687441 10.458581 2.559735 2.494776 4.359537 3.858190 1.784609 0.000000 5.521443 7.224288 2.111333 4.362183 2.819254 2.181012 3.346238 1.112007 2.742212 3.254046 3.746843 5.119951 5.953022 5.557383 7.368431 6.735336 5.985331 8.253614 7.978920 6.729222 7.172917 3.835200 2.652569 2.485565 3.090513 4.042701 4.152217 0.000000 3.948487 5.808820 2.131121 4.020369 3.504424 2.188322 3.948593 1.099575 3.427652 2.676907 2.559335 3.906358 4.997741 4.963970 6.368348 6.314880 4.552754 7.431446 7.410518 5.145619 5.814774 4.351648 3.835395 2.517600 2.495984 4.198320 4.987233 1.779696 0.000000 6.654066 7.320363 2.094106 2.229302 3.514822 3.937700 2.205231 3.398168 1.099921 2.530504 3.974266 4.863755 4.726535 3.526132 5.986703 4.059695 6.308615 6.283065 5.455927 8.140523 8.764767 4.368049 3.855366 4.977668 4.180342 2.494542 2.559177 3.720703 4.216534 0.000000 6.933548 8.034672 2.115322 3.534725 2.826306 3.355225 2.184012 2.745742 1.111801 3.211322 4.453841 5.618972 5.846335 4.879585 7.201087 5.619123 6.903523 7.684988 6.992035 8.342614 8.814932 3.843502 2.660024 4.159431 4.051663 3.091060 2.490352 2.541780 3.740122 1.797502 0.000000 2.237960 3.897256 2.762451 3.427378 5.050248 3.824214 5.045469 2.714494 4.237338 2.219423 1.089280 2.134906 3.441135 3.867230 4.692086 5.300159 2.640752 5.895648 6.151433 3.637879 4.385044 5.882269 5.527718 4.310005 3.710542 5.018420 6.096538 3.410839 1.916013 4.617947 4.741071 0.000000 4.142650 2.168460 6.338525 4.668192 9.024688 8.186076 8.302638 7.182502 7.317297 4.953712 4.193658 2.811243 2.179327 3.470248 1.091725 3.933420 2.749238 2.168861 3.449470 4.873796 5.362738 9.789282 9.656867 8.940288 7.770918 7.897419 9.124639 7.874667 6.716127 6.897070 7.995896 4.896131 0.000000 7.023316 6.469745 4.780265 2.578198 6.902009 6.979742 5.535415 6.240045 4.625379 3.935243 4.797714 4.625632 3.466747 2.165840 3.935595 1.094282 6.003184 3.454825 2.183049 8.405670 8.986759 7.623331 7.423653 8.051843 6.816439 5.229086 5.819821 6.765975 6.595527 3.618561 5.265542 5.866592 5.027284 0.000000 6.541511 4.663214 7.502641 5.320339 10.104102 9.589532 9.059894 8.654937 8.086006 6.150299 5.910722 4.721172 3.450955 3.941447 2.162802 3.436335 5.139072 1.095529 2.189831 7.367202 7.795704 10.836775 10.741143 10.500480 9.183594 8.593862 9.662566 9.317138 8.448017 7.361029 8.771392 6.837805 2.496808 4.359533 0.000000 7.686218 6.359647 6.914870 4.564616 9.243753 9.115112 7.945635 8.296288 7.034278 5.783807 6.149843 5.400700 3.952283 3.453151 3.444069 2.164145 6.387464 2.190960 1.096050 8.829069 9.327349 9.942549 9.827120 10.150269 8.811365 7.518302 8.298024 8.885493 8.415599 6.089029 7.682205 7.224035 4.349149 2.524565 2.517648 0.000000 2.053275 3.725998 6.520861 6.944046 8.273088 6.783616 8.593263 6.068269 7.998191 5.936838 4.547099 4.433904 5.772562 6.873175 6.325444 8.197420 3.284710 7.721144 8.562342 1.101960 2.197779 8.881106 8.760285 6.794474 6.456030 8.428347 9.689680 6.625622 4.991425 8.400995 8.469051 3.805232 5.818835 9.033444 8.295422 9.641171 0.000000 2.121351 2.405550 7.026111 6.830968 9.138007 7.752054 9.172849 6.938693 8.463321 6.117004 4.686651 4.027954 5.082145 6.402366 5.245523 7.559590 2.579287 6.595136 7.643220 1.103988 2.188580 9.782369 9.714314 7.980006 7.318147 8.883220 10.243513 7.588560 5.952860 8.641777 9.034906 4.327272 4.519426 8.521370 6.991827 8.670850 1.810079 0.000000 3.444098 4.111034 8.095190 8.224423 10.211376 8.786827 10.423756 7.779240 9.550184 7.375015 5.969739 5.549171 6.683147 7.930914 6.907504 9.128525 4.202528 8.239910 9.264334 2.169681 1.105967 10.958010 10.550107 8.816703 8.631237 10.375995 11.475711 8.112008 6.736569 9.845815 9.860654 5.397763 6.189975 10.051104 8.618111 10.289358 2.537723 2.551051 0.000000 2.800253 2.846582 7.197631 6.955516 9.654820 8.362309 9.625562 7.178752 8.586927 6.297196 4.948613 4.305265 5.253884 6.516748 5.388886 7.620891 3.044359 6.670096 7.688347 2.181695 1.102614 10.495492 9.998903 8.597479 8.235866 9.580008 10.626692 7.520678 6.248557 8.724644 8.903180 4.649620 4.708374 8.563194 7.049333 8.686631 3.110295 2.512476 1.788728 0.000000 2.726344 3.997913 6.666065 7.021168 8.814841 7.452223 9.042472 6.309921 8.087989 6.079989 4.776670 4.646714 5.881268 6.934032 6.404519 8.207184 3.628674 7.743448 8.557400 2.185028 1.103752 9.640470 9.046131 7.494945 7.464252 9.130970 10.059493 6.512281 5.312631 8.441968 8.284082 4.133862 5.931385 9.025078 8.304612 9.609751 2.552738 3.106776 1.790101 1.795741 0.000000 C17H20N2O2 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 0 264.1940999999998 AuxInfo=1/0/N:21,20,5,18,19,6,7,15,16,8,9,11,13,12,14,10,17,4,3,2,1/E:(6,7)(10,11)/CRV:4.3,5.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1/rA:41OO1NN2CCCCCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s3s7;s3s4;s10;s11;s12;s4s13;s13;s14;s1s2s12;s15;s16s18;s1;s20;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s15;s16;s18;s19;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3536934 0.2172067 0.1393800 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= 70626 LenC2= 12006 LenP2D= 37884. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 5.40D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 242 244 244 244 244 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -918.199758310513 -918.318217995733 -0.118459685220 -918.356232388984 -0.038014393250 -917.859496365599 0.496736023384 -918.536778254568 -0.677281888969 -918.569840647737 -0.033062393169 -918.577667931606 -0.007827283869 -918.578665283055 -0.000997351450 -918.578711595143 -0.000046312087 -918.578723212310 -0.000011617167 -918.578969057367 -0.000245845057 -918.578969084981 -0.000000027615 -918.578969422001 -0.000000337020 -918.578969649171 -0.000000227170 -918.578969677653 -0.000000028481 -918.578969680718 -0.000000003065 -918.578969681010 -0.000000000291 -918.578969681045 -0.000000000035 -918.578969681036 0.000000000010 -918.578969681 19 9.139925188331e+02 -5.376895368733e+03 1.925592720531e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=500327048. IVT= 209548 IEndB= 209548 NGot= 939524096 MDV= 447103549 LenX= 447103549 LenY= 447040608 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= 31375 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523432 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=500129590. 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.32D-14 1.00D-09 XBig12= 7.60D+02 1.86D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.32D-14 1.00D-09 XBig12= 3.00D+02 3.45D+00. 123 vectors produced by pass 2 Test12= 1.32D-14 1.00D-09 XBig12= 7.75D-01 1.13D-01. 123 vectors produced by pass 3 Test12= 1.32D-14 1.00D-09 XBig12= 2.63D-04 1.21D-03. 76 vectors produced by pass 4 Test12= 1.32D-14 1.00D-09 XBig12= 3.53D-08 2.14D-05. 9 vectors produced by pass 5 Test12= 1.32D-14 1.00D-09 XBig12= 5.93D-12 3.11D-07. 2 vectors produced by pass 6 Test12= 1.32D-14 1.00D-09 XBig12= 1.86D-15 3.97D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 579 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 224.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 284.870 34.426 273.914 -12.990 -1.561 115.544 539.823 108.857 551.452 -51.354 -9.340 189.463 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3712.400S Thu Jan 4 06:17:42 2018 -18.80432 -18.76151 -14.02260 -13.98122 -10.03275 -9.97556 -9.95809 -9.93788 -9.93677 -9.93551 -9.91951 -9.91613 -9.91506 -9.90202 -9.90046 -9.89870 -9.89580 -9.89520 -9.89510 -9.89277 -9.89261 -1.00647 -0.92868 -0.89040 -0.83742 -0.76214 -0.74558 -0.72572 -0.69900 -0.69153 -0.67246 -0.66139 -0.61973 -0.60263 -0.58327 -0.56267 -0.55075 -0.54289 -0.51592 -0.49578 -0.47863 -0.46511 -0.46144 -0.44546 -0.42270 -0.41340 -0.40929 -0.40762 -0.40361 -0.39520 -0.39001 -0.38634 -0.37488 -0.37337 -0.36948 -0.36456 -0.35730 -0.35285 -0.34447 -0.34248 -0.32663 -0.31255 -0.31169 -0.30743 -0.30290 -0.29407 -0.29297 -0.28651 -0.28402 -0.26652 -0.25719 -0.23972 -0.22957 -0.20540 -0.19848 -0.16890 -0.09926 -0.03608 -0.02976 0.01562 0.04958 0.05805 0.08224 0.09080 0.09355 0.09661 0.10085 0.10333 0.11005 0.11368 0.11919 0.12823 0.14079 0.14132 0.14563 0.14804 0.15359 0.15531 0.16500 0.16616 0.16632 0.17484 0.18069 0.18573 0.19003 0.19287 0.19385 0.19823 0.20432 0.21004 0.21364 0.21494 0.22306 0.23063 0.23221 0.24527 0.24590 0.25142 0.25700 0.26211 0.26972 0.27332 0.27712 0.28084 0.28568 0.28966 0.29863 0.30306 0.30476 0.31254 0.31486 0.32425 0.33540 0.33849 0.34134 0.34723 0.35895 0.36175 0.36552 0.37189 0.37390 0.37549 0.37790 0.38569 0.40522 0.40670 0.40896 0.41470 0.42063 0.43047 0.43374 0.43853 0.44461 0.45135 0.45733 0.46856 0.47341 0.48436 0.48866 0.49831 0.51278 0.51841 0.52944 0.53973 0.55976 0.56633 0.57219 0.59090 0.60341 0.60977 0.63862 0.64255 0.67789 0.70292 0.71104 0.71903 0.72527 0.74133 0.76935 0.78883 0.80578 0.81578 0.82614 0.83140 0.83847 0.86409 0.88165 0.88365 0.90125 0.92152 0.93417 0.93982 0.96562 0.97325 0.99130 0.99591 1.00211 1.01869 1.03460 1.04768 1.05818 1.06413 1.07842 1.08349 1.08831 1.10194 1.11109 1.11903 1.13939 1.14703 1.15523 1.16720 1.18265 1.19935 1.22791 1.23720 1.24766 1.27055 1.28727 1.29154 1.33517 1.39321 1.44407 1.46538 1.47043 1.49927 1.58302 1.70767 1.77653 22.27877 22.47826 22.48376 22.49385 22.53697 22.57758 22.58543 22.60088 22.60445 22.61307 22.63327 22.65856 22.66584 22.69904 22.71606 22.76868 22.79484 31.54324 31.59703 41.51695 41.56447 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 O O N N 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 -0.295784 -0.263922 -0.154002 -0.098243 -0.403850 -0.371724 -0.377947 -0.389890 -0.408299 0.210424 -0.427684 0.184373 0.260528 -0.089120 -0.366977 -0.330742 0.189765 -0.265640 -0.230035 -0.256728 -0.664985 0.222240 0.189964 0.199367 0.210509 0.213713 0.200321 0.210309 0.210041 0.280024 0.198636 0.261847 0.293538 0.255214 0.226000 0.226271 0.220855 0.235789 0.217879 0.252955 0.225008 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 O O N N C C C C C C C C C C C C C C C C C -0.295784 -0.263922 -0.154002 -0.098243 0.008354 0.038153 0.036086 0.030459 0.070361 0.210424 -0.165836 0.184373 0.260528 -0.089120 -0.073438 -0.075527 0.189765 -0.039641 -0.003764 0.199916 0.030857 0.00000 -9.75125554e-01 -1.42486404e+00 4.96470434e-02 2.84869647e+02 3.44263800e+01 2.73914214e+02 -1.29899241e+01 -1.56067887e+00 1.15544428e+02 -9.3235 -7.9396 -0.0003 0.0006 0.0006 3.1456 11.5646 13.8506 27.3266 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.5361 13.1785 27.1793 52.0221 75.8500 81.0408 98.9597 135.7744 148.0553 183.4141 207.2391 217.9808 247.3817 270.1515 278.3373 306.2750 328.3340 367.1821 377.8790 394.3828 413.1162 434.5585 442.9547 468.1897 513.8847 526.6923 543.1783 559.7466 591.0936 623.6384 669.1994 687.7962 728.8064 742.3540 779.3317 784.6769 785.3823 801.6999 811.2332 823.4247 843.3247 852.6420 862.3624 883.3887 897.0803 901.8530 945.7126 950.6939 975.4155 975.7734 998.3552 1015.1419 1022.3066 1029.0949 1048.4838 1085.4499 1093.6369 1102.9902 1121.1410 1136.0920 1150.9564 1151.3631 1153.6018 1177.5645 1214.1956 1226.1482 1251.2084 1253.6826 1274.2008 1277.4394 1280.3539 1320.0781 1326.4638 1332.5369 1341.0413 1342.4429 1343.5449 1355.8590 1359.2622 1389.9198 1391.1183 1411.0839 1421.4351 1454.8246 1455.3270 1460.8227 1462.3984 1462.5877 1468.2982 1472.9392 1484.2684 1485.5471 1503.8521 1540.2972 1586.7326 1616.7400 1618.8406 2943.5761 2946.6907 2965.7823 2984.5783 2987.6168 2993.4150 3030.1981 3034.9576 3046.1002 3054.8852 3087.9355 3093.4456 3096.5332 3100.4094 3118.7779 3127.6904 3147.2110 3165.4575 3185.6657 3203.0201 3.6931 4.3529 3.2479 3.7721 4.4630 4.5177 3.1541 5.2673 2.5742 4.0346 1.7425 1.8130 2.2719 4.2668 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