Gaussian 09 GINC-KIMIK2070 CBGUSER 000045367 EM64L-G09RevD.01 10-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 218.1439999999999 0 1 AuxInfo=1/0/N:15,16,17,13,14,6,12,10,7,5,11,8,9,4,3,1,2/CRV:8.3,9.3,10.3,11.3,12.3,13.3/rA:38OOONC3CC3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s7;s2s8;s5;s3s9s10;s4s6;s1;s2;s13;s14;s3;s6;s6;s7;s10;s12;s12;s13;s13;s14;s14;s4;s4;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8252.inp" -scrdir="/scratch/" chk=000045367.chk nprocshared=4 mem=3GB #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 000045367 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 16 16 16 14 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 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 10 10 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 8 13 9 14 11 17 12 28 29 6 7 10 12 18 19 8 20 9 11 11 21 22 23 15 24 25 16 26 27 30 31 32 33 34 35 36 37 38 1.3622 1.4263 1.3635 1.4258 1.3622 1.4262 1.459 1.0195 1.0195 1.4913 1.3949 1.3948 1.5354 1.0982 1.0983 1.3949 1.0873 1.3948 1.3948 1.3949 1.0874 1.096 1.096 1.5137 1.0972 1.0954 1.5138 1.096 1.0954 1.0949 1.0936 1.095 1.0936 1.0949 1.095 1.0946 1.0947 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 11 12 12 28 6 6 7 5 5 5 12 12 18 5 5 8 1 1 7 2 2 8 5 5 11 3 3 9 4 4 4 6 6 22 1 1 1 15 15 24 2 2 2 16 16 26 13 13 13 30 30 31 14 14 14 33 33 34 3 3 3 36 36 37 1 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 13 14 17 28 29 29 7 10 10 12 18 19 18 19 19 8 20 20 7 9 9 8 11 11 11 21 21 9 10 10 6 22 23 22 23 23 15 24 25 24 25 25 16 26 27 26 27 27 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 117.0354 116.9823 117.0361 109.4963 109.4852 105.8327 119.9981 119.9976 120.0042 112.1032 109.6408 109.5225 109.9515 109.9626 105.4446 119.998 119.8728 120.1281 119.4001 120.602 119.9978 120.0014 119.9949 120.0036 119.9968 120.3179 119.6851 120.5767 119.4236 119.9996 111.5655 108.8566 108.7357 110.3407 110.3679 106.8382 109.0115 110.9953 108.9608 109.1839 109.857 108.821 109.0094 109.7473 110.0456 109.6166 109.7384 108.6723 110.7057 110.9507 110.6078 108.8127 106.8462 108.8004 110.9608 110.5757 110.6149 108.8222 108.8479 106.9063 110.5044 110.6088 108.2582 110.1022 108.6645 108.6391 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 8 8 8 14 14 9 9 9 17 17 11 11 11 28 28 28 29 29 29 7 7 7 10 10 10 6 6 10 10 6 6 7 7 5 5 5 18 18 18 19 19 19 5 5 20 20 1 1 7 7 2 2 8 8 5 5 21 21 1 1 1 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 8 8 13 13 13 9 9 14 14 14 11 11 17 17 17 12 12 12 12 12 12 6 6 6 6 6 6 7 7 7 7 10 10 10 10 12 12 12 12 12 12 12 12 12 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 7 9 15 24 25 8 11 16 26 27 9 10 36 37 38 6 22 23 6 22 23 12 18 19 12 18 19 8 20 8 20 11 21 11 21 4 22 23 4 22 23 4 22 23 1 9 1 9 2 11 2 11 3 10 3 10 3 9 3 9 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 -60.0037 119.8879 -150.6016 -30.3032 89.5136 -89.8572 90.0056 179.3979 -60.5392 59.0038 89.9997 -90.0974 61.4154 -60.7701 -179.6924 57.8603 179.8621 -64.0937 -57.752 64.2499 -179.7059 90.0011 -147.5883 -32.34 -90.032 32.3786 147.6269 179.9702 0.3563 0.0033 -179.6106 -179.9656 0.2104 0.0013 -179.8227 -178.8885 59.9695 -57.8812 58.8777 -62.2642 179.8851 -56.7981 -177.94 64.2093 179.889 -0.0033 -0.4981 179.6096 -0.0295 -179.8923 179.8615 -0.0013 0.0454 -179.8569 179.9082 0.0059 -179.9093 -0.0059 -0.0842 179.8192 59.6341 -179.444 -58.6034 -61.7734 59.1485 179.9891 178.9633 -60.1148 60.7257 179.8107 -59.336 58.8987 59.6671 -179.4795 -61.2448 -59.6065 61.2468 179.4816 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 228 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 38 38 38 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= 10440 NPrTT= 52423 LenC2= 9404 LenP2D= 30014. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 3.31D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00253 0.00299 0.00488 0.00570 0.00591 0.00904 0.00951 0.01097 0.01355 0.01660 0.01810 0.02153 0.02166 0.02166 0.02180 0.02193 0.02285 0.02359 0.02676 0.02948 0.03255 0.03865 0.04184 0.05373 0.05421 0.05550 0.05621 0.05654 0.05728 0.05747 0.05790 0.05802 0.05838 0.09302 0.09908 0.10174 0.10819 0.11131 0.11227 0.12825 0.13165 0.13511 0.13777 0.15532 0.15738 0.15913 0.15994 0.15999 0.16002 0.16003 0.16006 0.16027 0.16049 0.16080 0.16098 0.16252 0.21396 0.22050 0.22080 0.22376 0.22448 0.23491 0.23654 0.24291 0.24854 0.24997 0.25158 0.26240 0.28758 0.30818 0.30980 0.32825 0.33170 0.33745 0.33878 0.33900 0.34017 0.34101 0.34120 0.34133 0.34174 0.34237 0.34240 0.34250 0.34276 0.34324 0.34393 0.34409 0.34427 0.34771 0.35120 0.35301 0.35424 0.37126 0.38730 0.41297 0.42012 0.43326 0.44331 0.44422 0.44691 0.46663 0.47973 0.49369 0.49703 0.52398 0.54536 0.55685 RFO step: Lambda=-4.21683265D-08. 1 2 0.00095947 0.00000055 0.00000040 0.00000003 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 2.65879 2.78903 2.66526 2.82014 2.66271 2.79575 2.78102 1.93622 1.93593 2.87129 2.68157 2.66819 2.96424 2.09286 2.09485 2.67235 2.06852 2.69812 2.68530 2.67377 2.06911 2.08999 2.09115 2.88475 2.09700 2.09622 2.88404 2.09438 2.08798 2.08545 2.08865 2.08469 2.08928 2.08565 2.08627 2.09322 2.08314 2.08068 2.05454 2.01887 2.03611 2.00022 1.99876 1.95235 2.09848 2.10704 2.07689 1.96188 1.92674 1.93094 1.88709 1.88578 1.86822 2.10403 2.07587 2.10323 2.16679 2.01307 2.10332 2.13020 2.08296 2.06910 2.10903 2.11587 2.05828 2.13746 2.04055 2.10353 2.01478 1.89308 1.89437 1.89906 1.90005 1.85614 1.86421 1.91230 1.90694 1.94216 1.94256 1.89527 1.86157 1.89110 1.89796 1.94992 1.95033 1.91082 1.93360 1.92091 1.92995 1.89251 1.89105 1.89481 1.92187 1.92719 1.93532 1.89291 1.89255 1.89299 1.91986 1.93510 1.83400 1.92322 1.91590 1.93400 0.05908 -3.08683 3.10293 -1.07462 0.99980 -1.16215 2.02630 -3.10783 -1.00615 1.06945 1.01679 -2.18624 1.11593 -1.01574 -3.10613 1.12242 -3.02520 -1.01545 -1.16791 0.96765 2.97740 1.50563 -2.66896 -0.60424 -1.59331 0.51529 2.58001 -3.08881 0.06400 0.01085 -3.11951 3.08332 -0.05492 -0.01614 3.12881 3.13477 1.00240 -1.01358 1.00353 -1.12884 3.13837 -1.01281 3.13800 1.12203 -3.13282 0.01329 -0.00263 -3.13970 0.01889 3.11398 -3.12685 -0.03175 -0.08226 3.12292 3.10454 0.02654 -3.08420 -0.00277 0.05414 3.13557 1.05993 -3.13039 -1.03700 -1.02653 1.06633 -3.12346 3.14011 -1.05021 1.04318 -3.13606 -1.04617 1.05250 1.08364 -3.10965 -1.01098 -1.06403 1.02586 3.12453 0.00007 -0.00001 0.00007 -0.00005 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00004 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00008 -0.00011 0.00006 -0.00006 -0.00001 -0.00004 -0.00008 -0.00002 -0.00002 0.00001 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-0.00042 -0.00035 0.00008 -0.00012 -0.00002 -0.00023 -0.00015 -0.00005 -0.00004 0.00006 0.00004 0.00000 0.00010 0.00005 0.00002 0.00011 0.00001 -0.00003 0.00007 -0.00013 0.00004 0.00008 0.00025 0.00025 0.00016 0.00010 0.00001 -0.00018 -0.00017 -0.00008 -0.00007 0.00010 0.00010 0.00000 -0.00001 0.00030 0.00033 0.00026 0.00024 0.00027 0.00021 0.00044 0.00047 0.00041 0.00024 0.00019 0.00024 0.00012 0.00008 0.00012 0.00023 0.00018 0.00023 0.00012 -0.00001 0.00008 -0.00005 0.00002 -0.00005 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00004 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00004 0.00007 0.00003 0.00002 0.00006 0.00001 0.00001 -0.00002 -0.00005 0.00000 0.00003 0.00000 -0.00002 0.00003 -0.00001 0.00004 -0.00003 0.00000 -0.00004 0.00004 0.00007 -0.00003 -0.00003 0.00002 0.00000 -0.00002 0.00005 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0.00014 -0.00011 0.00001 -0.00008 -0.00008 -0.00004 -0.00004 -0.00001 0.00001 0.00000 0.00008 0.00000 0.00001 0.00001 0.00002 0.00000 0.00002 0.00001 0.00002 0.00002 0.00002 0.00004 0.00005 0.00005 0.00006 0.00003 0.00006 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00004 0.00003 0.00000 0.00004 -0.00008 0.00011 0.00017 0.00017 0.00025 -0.00002 0.00007 -0.00005 -0.00006 0.00001 0.00003 -0.00001 -0.00005 0.00009 0.00002 0.00011 -0.00013 0.00001 -0.00003 0.00002 -0.00005 0.00006 -0.00002 0.00005 0.00003 -0.00008 0.00003 -0.00001 -0.00002 0.00004 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00004 -0.00002 0.00019 0.00004 -0.00005 -0.00012 0.00001 0.00013 0.00003 0.00001 -0.00002 -0.00015 0.00003 -0.00008 -0.00009 0.00004 0.00007 0.00003 -0.00003 -0.00006 0.00001 -0.00001 0.00002 0.00008 0.00006 0.00005 -0.00001 -0.00018 0.00001 0.00007 0.00033 0.00032 -0.00056 -0.00054 -0.00058 -0.00016 -0.00005 0.00140 0.00149 0.00140 0.00005 0.00003 -0.00050 -0.00035 -0.00046 0.00008 0.00008 0.00008 -0.00063 -0.00062 -0.00063 -0.00153 -0.00157 -0.00144 -0.00142 -0.00147 -0.00133 0.00004 -0.00015 -0.00006 -0.00026 -0.00013 -0.00007 -0.00003 0.00003 0.00009 0.00007 0.00010 0.00012 0.00011 0.00014 0.00005 0.00003 0.00007 0.00006 0.00007 0.00026 0.00027 0.00012 0.00002 0.00011 0.00001 -0.00022 -0.00020 -0.00012 -0.00009 0.00013 0.00010 0.00007 0.00005 0.00020 0.00022 0.00015 0.00023 0.00024 0.00017 0.00039 0.00040 0.00033 0.00049 0.00041 0.00048 0.00032 0.00025 0.00031 0.00051 0.00044 0.00050 2.65883 2.78891 2.66540 2.82003 2.66272 2.79567 2.78093 1.93618 1.93589 2.87128 2.68158 2.66819 2.96432 2.09286 2.09486 2.67236 2.06854 2.69812 2.68533 2.67378 2.06913 2.09000 2.09118 2.88479 2.09705 2.09627 2.88410 2.09441 2.08805 2.08544 2.08866 2.08470 2.08930 2.08565 2.08627 2.09327 2.08317 2.08068 2.05458 2.01880 2.03622 2.00038 1.99893 1.95260 2.09846 2.10711 2.07684 1.96182 1.92675 1.93097 1.88708 1.88573 1.86831 2.10405 2.07598 2.10310 2.16680 2.01304 2.10334 2.13015 2.08302 2.06908 2.10908 2.11589 2.05821 2.13749 2.04054 2.10351 2.01482 1.89308 1.89437 1.89904 1.90003 1.85613 1.86418 1.91228 1.90713 1.94220 1.94251 1.89515 1.86158 1.89123 1.89799 1.94993 1.95031 1.91067 1.93364 1.92083 1.92986 1.89255 1.89112 1.89484 1.92184 1.92713 1.93532 1.89290 1.89257 1.89307 1.91993 1.93515 1.83399 1.92305 1.91591 1.93407 0.05941 -3.08651 3.10237 -1.07516 0.99921 -1.16231 2.02624 -3.10642 -1.00466 1.07085 1.01684 -2.18621 1.11543 -1.01609 -3.10659 1.12250 -3.02512 -1.01537 -1.16854 0.96703 2.97677 1.50410 -2.67054 -0.60568 -1.59472 0.51382 2.57868 -3.08877 0.06385 0.01079 -3.11977 3.08318 -0.05499 -0.01617 3.12885 3.13485 1.00247 -1.01348 1.00365 -1.12874 3.13851 -1.01276 3.13804 1.12210 -3.13276 0.01336 -0.00237 -3.13943 0.01900 3.11400 -3.12674 -0.03174 -0.08248 3.12273 3.10442 0.02645 -3.08407 -0.00267 0.05421 3.13561 1.06013 -3.13017 -1.03685 -1.02630 1.06657 -3.12329 3.14050 -1.04981 1.04351 -3.13557 -1.04576 1.05298 1.08396 -3.10940 -1.01067 -1.06352 1.02630 3.12503 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000011 0.003909 0.000959 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.062956e-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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 10 10 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 8 13 9 14 11 17 12 28 29 6 7 10 12 18 19 8 20 9 11 11 21 22 23 15 24 25 16 26 27 30 31 32 33 34 35 36 37 38 1.407 1.4759 1.4104 1.4924 1.409 1.4794 1.4717 1.0246 1.0244 1.5194 1.419 1.4119 1.5686 1.1075 1.1085 1.4141 1.0946 1.4278 1.421 1.4149 1.0949 1.106 1.1066 1.5265 1.1097 1.1093 1.5262 1.1083 1.1049 1.1036 1.1053 1.1032 1.1056 1.1037 1.104 1.1077 1.1024 1.101 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 9 11 12 12 28 6 6 7 5 5 5 12 12 18 5 5 8 1 1 7 2 2 8 5 5 11 3 3 9 4 4 4 6 6 22 1 1 1 15 15 24 2 2 2 16 16 26 13 13 13 30 30 31 14 14 14 33 33 34 3 3 3 36 36 37 1 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 13 14 17 28 29 29 7 10 10 12 18 19 18 19 19 8 20 20 7 9 9 8 11 11 11 21 21 9 10 10 6 22 23 22 23 23 15 24 25 24 25 25 16 26 27 26 27 27 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 117.7162 115.6728 116.6605 114.6039 114.5207 111.8617 120.2343 120.7244 118.9971 112.4075 110.3943 110.6345 108.1223 108.0471 107.0412 120.5521 118.9384 120.5063 124.1479 115.3403 120.5113 122.0517 119.3447 118.5507 120.8386 121.2301 117.931 122.4677 116.9147 120.5232 115.4386 108.4652 108.5393 108.8079 108.865 106.3489 106.8115 109.5667 109.2594 111.2777 111.3007 108.591 106.6601 108.3521 108.7453 111.7219 111.7454 109.4819 110.7874 110.0601 110.578 108.4329 108.3491 108.5646 110.1149 110.4199 110.8855 108.4559 108.4349 108.4602 110.0 110.8729 105.0802 110.1926 109.7732 110.8099 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 8 8 8 14 14 9 9 9 17 17 11 11 11 28 28 28 29 29 29 7 7 7 10 10 10 6 6 10 10 6 6 7 7 5 5 5 18 18 18 19 19 19 5 5 20 20 1 1 7 7 2 2 8 8 5 5 21 21 1 1 1 24 24 24 25 25 25 2 2 2 26 26 26 27 27 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 8 8 13 13 13 9 9 14 14 14 11 11 17 17 17 12 12 12 12 12 12 6 6 6 6 6 6 7 7 7 7 10 10 10 10 12 12 12 12 12 12 12 12 12 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 7 9 15 24 25 8 11 16 26 27 9 10 36 37 38 6 22 23 6 22 23 12 18 19 12 18 19 8 20 8 20 11 21 11 21 4 22 23 4 22 23 4 22 23 1 9 1 9 2 11 2 11 3 10 3 10 3 9 3 9 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 3.3851 -176.8621 177.7845 -61.5709 57.2841 -66.5863 116.0983 -178.0653 -57.6482 61.2752 58.2575 -125.2621 63.9378 -58.1974 -177.9681 64.3099 -173.3312 -58.1812 -66.9164 55.4425 170.5926 86.2661 -152.9204 -34.6202 -91.2898 29.5237 147.8239 -176.976 3.6672 0.6218 -178.735 176.6609 -3.1464 -0.9247 179.2679 179.6089 57.433 -58.0737 57.498 -64.6779 179.8154 -58.0298 179.7943 64.2875 -179.4976 0.7617 -0.1509 -179.8916 1.0822 178.4181 -179.1553 -1.8193 -4.7131 178.9303 177.8772 1.5206 -176.7118 -0.1589 3.1018 179.6547 60.7295 -179.3583 -59.4159 -58.8158 61.0964 -178.9611 179.9151 -60.1728 59.7697 -179.6829 -59.941 60.3038 62.0883 -178.1698 -57.925 -60.9645 58.7775 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 218.1439999999999 AuxInfo=1/0/N:15,16,17,13,14,6,12,10,7,5,11,8,9,4,3,1,2/CRV:8.3,9.3,10.3,11.3,12.3,13.3/rA:38OOONC3CC3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s7;s2s8;s5;s3s9s10;s4s6;s1;s2;s13;s14;s3;s6;s6;s7;s10;s12;s12;s13;s13;s14;s14;s4;s4;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.770006 0.000000 4.789206 2.769443 0.000000 6.865852 7.808950 6.884803 0.000000 3.654936 4.153126 3.654993 3.798832 0.000000 4.880365 5.644459 4.880536 2.476486 1.491333 0.000000 2.380589 3.660790 4.151853 4.608013 1.394868 2.499965 0.000000 1.362236 2.388760 3.664035 5.913468 2.416016 3.781790 1.394936 0.000000 2.394887 1.363470 2.394658 6.472997 2.789658 4.280991 2.415916 1.394754 0.000000 4.151944 3.660821 2.380860 4.621903 1.394754 2.499861 2.415935 2.789759 2.416016 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AuxInfo=1/0/N:15,16,17,13,14,6,12,10,7,5,11,8,9,4,3,1,2/CRV:8.3,9.3,10.3,11.3,12.3,13.3/rA:38OOONC3CC3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s7;s2s8;s5;s3s9s10;s4s6;s1;s2;s13;s14;s3;s6;s6;s7;s10;s12;s12;s13;s13;s14;s14;s4;s4;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.779578 0.000000 4.876026 2.870601 0.000000 7.051308 7.965582 6.967870 0.000000 3.775170 4.270393 3.714655 3.898831 0.000000 5.040453 5.788638 4.951141 2.570882 1.519421 0.000000 2.492607 3.768610 4.231856 4.703047 1.419024 2.548257 0.000000 1.406969 2.482966 3.760912 6.007929 2.460397 3.850505 1.414147 0.000000 2.395347 1.410397 2.480798 6.589947 2.860426 4.378538 2.467511 1.427786 0.000000 4.227090 3.742567 2.406710 4.736135 1.411944 2.548404 2.439211 2.822412 2.462412 0.000000 3.699649 2.443932 1.409043 6.033458 2.458396 3.852110 2.825337 2.448912 1.421001 1.414900 0.000000 5.704467 6.506025 5.644777 1.471650 2.566362 1.568607 3.375517 4.607459 5.141936 3.422551 4.641470 0.000000 1.475894 4.253825 6.196659 7.020657 4.309674 5.254836 2.891335 2.467668 3.748780 5.132630 4.914619 5.841231 0.000000 3.026032 1.492353 3.877215 8.483886 5.117320 6.582975 4.455574 3.146769 2.457656 4.726777 3.519937 7.016198 4.389802 0.000000 2.410777 4.904513 7.272067 8.485874 5.802769 6.781351 4.389574 3.733401 4.793976 6.520163 6.105939 7.325313 1.526543 4.766345 0.000000 4.209730 2.421209 4.724230 9.986165 6.530443 8.023722 5.882234 4.517669 3.731615 6.016642 4.690752 8.515817 5.509986 1.526171 5.562397 0.000000 5.332242 2.968406 1.479448 8.252253 4.775078 6.054329 5.121070 4.436059 3.091726 3.553606 2.458639 6.944149 6.709178 4.145142 7.609908 4.577039 0.000000 5.877948 6.272756 4.971614 2.801602 2.169791 1.107495 3.422108 4.605518 4.892139 2.694031 4.093696 2.183527 6.201862 7.202955 7.722661 8.580367 6.008821 0.000000 5.105121 6.286541 5.795678 2.804742 2.173629 1.108548 2.715611 4.107545 4.896431 3.406700 4.597725 2.183303 5.033549 7.091654 6.532443 8.523974 6.774833 1.781856 0.000000 2.768446 4.662226 5.326080 4.563455 2.171403 2.737795 1.094616 2.183936 3.461810 3.426603 3.919851 3.424500 2.566486 5.209699 4.082558 6.625740 6.190341 3.736160 2.502797 0.000000 5.320614 4.599576 2.582513 4.664167 2.189873 2.781295 3.443342 3.916893 3.438343 1.094923 2.156878 3.543014 6.210157 5.591939 7.611263 6.806124 3.731293 2.511089 3.752949 4.346107 0.000000 5.954958 6.320387 5.142343 2.102368 2.785286 2.191418 3.753306 4.771941 5.025146 3.196620 4.344293 1.105973 6.320319 6.772818 7.779308 8.237985 6.532542 2.532314 3.091991 4.063439 3.135465 0.000000 5.203022 6.338679 5.942008 2.103779 2.791416 2.192619 3.130831 4.300873 5.033841 3.816322 4.823425 1.106591 5.190281 6.660303 6.610888 8.184719 7.242797 3.092849 2.530203 2.980381 4.193127 1.771078 0.000000 2.122888 4.776318 6.455570 6.383048 4.201869 4.957106 2.841236 2.768420 4.107931 5.168187 5.135562 5.268634 1.109684 4.752919 2.188877 6.006842 7.179282 5.996941 4.742898 2.310971 6.206625 5.775497 4.472761 0.000000 2.118672 4.711548 6.386473 6.834304 4.161206 4.957463 2.822031 2.732920 4.051790 5.099387 5.059800 5.754261 1.109271 5.140539 2.188853 6.245914 6.833945 5.836527 4.555122 2.332323 6.130713 6.364246 5.224838 1.801875 0.000000 3.636524 2.120605 3.655243 8.110145 5.042339 6.431517 4.581861 3.473371 2.702826 4.554548 3.433746 6.658593 4.946007 1.108298 5.476754 2.193066 4.213907 7.030622 7.069343 5.382092 5.312998 6.269833 6.318430 5.088850 5.726965 0.000000 2.351503 2.123147 4.657319 8.333696 5.105802 6.509153 4.185424 2.886073 2.734265 5.020729 4.004573 6.893796 3.538151 1.104914 3.777021 2.190779 5.024356 7.262095 6.882374 4.743347 5.992715 6.789924 6.390024 3.874317 4.415724 1.807200 0.000000 7.185452 8.403916 7.640060 1.024601 4.279308 2.888869 4.888102 6.260266 7.016878 5.310624 6.596730 2.114504 6.952949 8.935761 8.382470 10.446577 8.859690 3.212251 2.711686 4.530021 5.349469 2.994239 2.449659 6.297879 6.665252 8.656449 8.683532 0.000000 7.727509 8.392714 7.066564 1.024449 4.286244 2.906541 5.298823 6.583667 7.014581 4.911842 6.275009 2.113445 7.801506 9.012303 9.296143 10.482934 8.321692 2.729808 3.245532 5.283382 4.613993 2.430943 2.992562 7.242259 7.564137 8.614523 8.964972 1.697355 0.000000 2.671042 4.854199 7.351402 8.837085 6.203065 7.249070 4.821222 4.019984 4.920406 6.811111 6.276499 7.628405 2.178067 4.381780 1.103572 5.093571 7.731462 8.218243 7.126854 4.626191 7.901016 7.967314 6.847709 2.532872 3.106918 5.028390 3.307084 8.814253 9.671863 0.000000 3.383489 5.983733 8.253692 8.751310 6.432149 7.230222 5.019225 4.601453 5.775161 7.301307 7.029296 7.718327 2.170116 5.848261 1.105265 6.644606 8.631104 8.203058 6.837494 4.493122 8.376905 8.283785 6.946373 2.537283 2.531463 6.512674 4.835836 8.526463 9.605662 1.791879 0.000000 2.656852 4.775856 7.278553 9.165042 6.169805 7.245919 4.804488 3.986272 4.861594 6.750708 6.203751 7.966551 2.175119 4.781704 1.103172 5.355477 7.400257 8.098699 7.002864 4.634768 7.833339 8.396575 7.355796 3.104803 2.535662 5.655415 3.909313 9.079182 9.911789 1.789237 1.793038 0.000000 4.797975 3.396914 5.612742 10.539656 7.284634 8.739106 6.577084 5.242494 4.595666 6.840485 5.568507 9.082616 5.964454 2.170741 5.847108 1.105601 5.578245 9.360545 9.240347 7.243062 7.633571 8.779724 8.657568 6.355662 6.819500 2.550227 2.541551 11.002597 11.087939 5.189599 6.875590 5.729540 0.000000 4.145222 2.665298 5.225885 10.441547 6.830702 8.337304 6.066653 4.656104 4.010793 6.406397 5.092446 8.977449 5.357539 2.173169 5.225764 1.103677 4.868444 8.896841 8.724855 6.739705 7.248194 8.810265 8.642505 6.025810 6.008455 3.106074 2.531352 10.822910 10.951213 4.855598 6.292286 4.817505 1.792496 0.000000 4.988450 2.675459 4.378769 10.275726 6.795820 8.289231 6.354920 5.048201 4.001727 6.064234 4.674317 8.809804 6.373674 2.179306 6.553386 1.104009 4.050042 8.723450 8.883607 7.209345 6.715470 8.429260 8.598904 6.868582 7.028407 2.534698 3.107858 10.811564 10.679656 6.149238 7.648937 6.309865 1.792529 1.791252 0.000000 5.578718 3.567958 2.129957 8.215797 4.734348 5.905283 5.161379 4.639031 3.477155 3.586542 2.778522 6.986648 6.848759 4.920458 7.801526 5.390492 1.107687 5.736558 6.532405 6.181386 3.681136 6.687933 7.380811 7.383746 6.794136 5.111361 5.681784 8.757610 8.220247 8.071655 8.768481 7.526878 6.444221 5.513586 4.944889 0.000000 4.820961 2.255777 2.136842 8.765253 5.090862 6.497365 5.132601 4.184409 2.838919 4.050811 2.748060 7.387908 6.244724 3.402358 6.966470 3.631857 1.102352 6.609644 7.128118 6.158302 4.470702 7.048324 7.537721 6.812601 6.454267 3.687630 4.298732 9.313429 8.945302 7.032085 8.022897 6.673083 4.678041 3.817786 3.136120 1.812489 0.000000 6.333878 3.818032 2.061234 8.909917 5.658858 6.859482 6.108810 5.445814 4.062387 4.343164 3.338088 7.643559 7.738381 4.785040 8.608120 5.021891 1.101049 6.726854 7.657046 7.192898 4.318470 7.110382 7.994478 8.170286 7.909181 4.710649 5.765725 9.590914 8.905030 8.658625 9.648087 8.400181 5.940961 5.407920 4.290269 1.806783 1.813808 0.000000 0.4980132 0.2894498 0.1992867 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= 205 205 205 205 205 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 10440 NPrTT= 52423 LenC2= 9341 LenP2D= 29582. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 3.76D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 205 205 205 205 205 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -786.964660603829 -787.067142621560 -0.102482017731 -787.285073989960 -0.217931368400 -787.298935965678 -0.013861975718 -787.306978239518 -0.008042273840 -787.308100351040 -0.001122111522 -787.308126751794 -0.000026400754 -787.308130776507 -0.000004024713 -787.308074147481 0.000056629025 -787.308074342507 -0.000000195026 -787.308074366780 -0.000000024272 -787.308074476860 -0.000000110080 -787.308074481583 -0.000000004723 -787.308074481724 -0.000000000141 -787.308074481788 -0.000000000064 -787.308074481779 0.000000000009 -787.308074482 16 7.848143483972e+02 -4.369838499282e+03 1.531696733829e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882025. IVT= 156002 IEndB= 156002 NGot= 402653184 MDV= 147602852 LenX= 147602852 LenY= 147557467 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.65348266e-01 -1.84338117e-01 -1.77885112e-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 8 8 8 7 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 0.032830957 0.003676740 -0.017439587 0.023949964 0.011591389 -0.027914231 0.012120014 0.017689574 0.033439032 -0.010638800 -0.001984910 0.002861236 -0.007232697 0.000084768 -0.004842059 0.003133902 0.001414768 -0.004312877 -0.005087892 -0.002370411 -0.000376864 -0.022228776 -0.000967542 0.001634184 0.001897104 -0.003528900 0.001528785 -0.003671449 0.005590000 0.001149925 -0.018363620 -0.006723757 -0.007370298 -0.000184210 -0.000027031 0.000379349 -0.001290751 -0.020890440 0.010749488 0.010805497 -0.001015345 0.019414563 0.005890339 0.000309313 -0.004547793 0.002788707 0.001047410 -0.006548139 0.005859336 0.009337941 -0.011549763 -0.004971303 0.005798625 0.001066621 -0.003430230 -0.006651330 -0.002010406 -0.001410753 -0.005294363 -0.002515871 -0.002162994 0.005380815 0.000784855 0.002289760 0.004232797 0.003893186 0.003632802 -0.004909783 0.001670179 -0.005116303 0.003609775 0.006349412 -0.007839188 -0.006944216 -0.000693726 -0.005201339 0.004785956 0.006846494 -0.003289373 -0.009594209 0.003795087 -0.004694117 -0.011735673 -0.003151249 -0.007843887 0.010212803 0.002310783 0.003953534 0.003707839 0.003646738 -0.001035540 -0.006126046 0.004006900 0.001273657 -0.002801318 -0.005360107 0.002772725 -0.001034634 0.006396370 0.002325793 -0.004979427 -0.003514305 0.000835117 0.006254287 -0.000375986 -0.007142439 0.002210470 -0.006860086 0.004809285 -0.002798318 -0.007074884 0.001667166 0.003442380 0.004535044 0.033439032 0.008702428 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -787.337926730359 -787.337938125808 -0.000011395449 -787.337937885396 0.000000240412 -787.337938205525 -0.000000320129 -787.337938210246 -0.000000004721 -787.337938211960 -0.000000001714 -787.337938212088 -0.000000000128 -787.337938212111 -0.000000000024 -787.337938212 8 7.834512767803e+02 -4.313279626933e+03 1.504538853158e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882025. IVT= 156002 IEndB= 156002 NGot= 402653184 MDV= 147602852 LenX= 147602852 LenY= 147557467 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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 -18.788987 -18.767191 -18.767034 -13.969306 -9.960168 -9.957848 -9.951148 -9.947372 -9.936142 -9.924730 -9.916608 -9.909091 -9.897269 -9.895908 -9.892590 -9.889400 -9.882473 -0.967422 -0.947002 -0.929270 -0.795744 -0.769430 -0.711456 -0.695906 -0.675392 -0.662974 -0.626162 -0.611578 -0.580298 -0.562337 -0.542515 -0.525662 -0.511209 -0.472048 -0.454401 -0.448785 -0.440787 -0.431014 -0.424634 -0.405069 -0.402547 -0.389834 -0.387194 -0.375960 -0.365089 -0.361401 -0.353011 -0.348721 -0.343616 -0.339061 -0.333383 -0.327778 -0.319535 -0.316666 -0.309661 -0.293960 -0.292168 -0.284274 -0.272482 -0.258557 -0.225553 -0.219037 -0.186522 -0.183817 -0.168181 -0.026026 -0.018859 0.033609 0.062638 0.065066 0.080323 0.082585 0.085841 0.097855 0.105998 0.114251 0.123953 0.125405 0.126989 0.134719 0.141201 0.149801 0.156422 0.159643 0.161107 0.169414 0.175510 0.178993 0.180320 0.181551 0.183662 0.188148 0.190807 0.194821 0.198104 0.201662 0.205940 0.213396 0.220614 0.225495 0.234579 0.243595 0.254776 0.259124 0.268708 0.270717 0.279788 0.282970 0.289190 0.291275 0.296089 0.307671 0.312544 0.319024 0.325459 0.334601 0.341398 0.345579 0.351538 0.361110 0.381431 0.387666 0.389446 0.391554 0.403623 0.412498 0.423706 0.432456 0.443530 0.448891 0.462304 0.477121 0.480957 0.494331 0.509020 0.524128 0.535395 0.549184 0.556658 0.575273 0.599183 0.620950 0.623881 0.642236 0.663101 0.678053 0.715577 0.745593 0.781748 0.798075 0.815901 0.826367 0.845185 0.854524 0.881175 0.886018 0.899567 0.902993 0.918380 0.932169 0.949984 0.953487 0.970596 0.972102 0.981511 1.007384 1.017191 1.023239 1.064136 1.069358 1.070651 1.075116 1.079703 1.090372 1.099184 1.103241 1.112340 1.128706 1.141009 1.149798 1.166516 1.177176 1.188851 1.205256 1.215302 1.253094 1.284201 1.297484 1.308122 1.336226 1.424202 1.484859 1.736833 1.786922 1.823315 22.302990 22.500204 22.521597 22.538290 22.541293 22.592634 22.599508 22.627539 22.633816 22.670451 22.698085 22.717424 22.806378 31.468109 41.555469 41.580589 41.586629 29.116060 29.117096 29.117461 22.049971 15.955465 15.959507 15.955956 15.954859 15.959744 15.958507 15.960120 15.955458 15.953291 15.956316 15.956378 15.953409 15.956679 2.471796 2.487993 2.622563 1.754628 1.597055 1.563781 1.579979 1.540106 1.684103 1.686568 1.628687 1.540585 1.534689 1.506908 1.561504 1.582441 1.508329 1.235714 1.522773 1.358753 1.035652 1.612593 1.078905 1.236340 1.249986 1.339458 1.238879 1.390205 1.272896 1.189409 1.326374 1.264796 1.298201 1.196462 1.378029 1.413984 1.268924 1.156177 1.294071 1.840091 1.614953 2.049993 1.676064 2.109824 2.063868 1.738674 1.880892 1.704705 1.654406 1.666610 2.138669 1.552952 1.510322 2.030130 1.279899 1.217993 1.363631 1.264104 1.140195 1.162248 1.137284 1.218322 1.523275 1.451271 1.233092 1.358109 1.164774 1.289431 1.319426 1.200553 1.273502 1.272311 1.139786 1.289385 1.222685 1.315727 1.121199 1.324042 1.471899 1.224668 1.525243 1.823833 2.657875 1.424098 1.198632 1.282484 1.358052 1.391787 1.414099 1.279528 1.326806 1.417129 1.224334 1.442023 1.671573 1.616897 1.779716 1.996696 1.686124 1.663292 2.000915 1.518930 1.735757 2.063452 2.256823 1.840178 2.148969 2.370959 1.862975 2.262995 2.177281 2.277952 2.584711 1.987770 1.749115 1.686161 2.265543 2.172096 2.000648 1.823033 1.888061 1.845261 2.584059 2.607734 3.171487 1.953296 2.310774 2.091027 2.082691 1.980637 2.287735 2.523909 2.555516 2.302464 2.707895 2.822416 2.754389 2.951514 2.942404 2.976890 2.997183 2.845951 2.999361 2.863950 3.261553 2.777457 2.635646 2.924435 2.852295 2.896629 2.693249 2.758964 2.585194 2.543182 2.656590 2.747437 2.624981 2.538236 2.695085 2.718322 2.730590 2.782817 2.874093 2.817732 2.826555 2.743608 2.841420 2.809342 2.921554 2.887687 3.065248 2.670134 2.838573 3.023121 2.961475 5.392660 5.416429 5.452001 57.407909 57.403932 57.406969 57.398956 57.404776 57.402091 57.407359 57.384567 57.381350 57.386961 57.395360 57.399482 57.385681 80.073344 105.842820 105.841675 105.840469 7.834512767803D+02 PT4102.899S 2017-05-10T15:18:32.000+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 O O O N 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 -0.261953 -0.250605 -0.277593 -0.483262 0.663290 -0.595534 -0.608897 0.290972 -0.012118 -0.617120 0.272449 -0.450706 -0.241791 -0.239519 -0.685503 -0.691460 -0.531021 0.207173 0.205987 0.246373 0.258648 0.233805 0.229091 0.199822 0.206243 0.217727 0.193827 0.251365 0.252234 0.225984 0.208854 0.233716 0.207720 0.231597 0.229973 0.212808 0.237346 0.230076 0.00000 -9.95785 -9.95115 -9.94737 -9.93614 -9.92473 -9.91661 -9.90909 -9.89727 -9.89591 -9.89259 -9.88940 -9.88247 -0.96742 -0.94700 -0.92927 -0.79574 -0.76943 -0.71146 -0.69591 -0.67539 -0.66297 -0.62616 -0.61158 -0.58030 -0.56234 -0.54251 -0.52566 -0.51121 -0.47205 -0.45440 -0.44878 -0.44079 -0.43101 -0.42463 -0.40507 -0.40255 -0.38983 -0.38719 -0.37596 -0.36509 -0.36140 -0.35301 -0.34872 -0.34362 -0.33906 -0.33338 -0.32778 -0.31953 -0.31667 -0.30966 -0.29396 -0.29217 -0.28427 -0.27248 -0.25856 -0.22555 -0.21904 -0.18652 -0.18382 -0.16818 -0.02603 -0.01886 0.03361 0.06264 0.06507 0.08032 0.08258 0.08584 0.09786 0.10600 0.11425 0.12395 0.12541 0.12699 0.13472 0.14120 0.14980 0.15642 0.15964 0.16111 0.16941 0.17551 0.17899 0.18032 0.18155 0.18366 0.18815 0.19081 0.19482 0.19810 0.20166 0.20594 0.21340 0.22061 0.22549 0.23458 0.24359 0.25478 0.25912 0.26871 0.27072 0.27979 0.28297 0.28919 0.29127 0.29609 0.30767 0.31254 0.31902 0.32546 0.33460 0.34140 0.34558 0.35154 0.36111 0.38143 0.38767 0.38945 0.39155 0.40362 0.41250 0.42371 0.43246 0.44353 0.44889 0.46230 0.47712 0.48096 0.49433 0.50902 0.52413 0.53540 0.54918 0.55666 0.57527 0.59918 0.62095 0.62388 0.64224 0.66310 0.67805 0.71558 0.74559 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|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 1.13233 0.85934 0.94282 0.91586 1.15352 0.96722 1.30780 0.36989 0.15688 0.47279 1.13232 0.85941 0.93892 0.92228 1.00550 1.31959 1.10291 0.23203 0.45189 0.33443 1.13232 0.85942 0.94173 0.90727 1.21321 1.03791 1.17694 0.36097 0.26728 0.39817 1.15929 0.83123 0.83384 0.73779 0.91955 0.94766 1.21397 0.19138 0.14109 0.56649 1.17440 0.81395 0.75421 0.40234 0.90156 0.91414 0.76499 -0.18813 -0.34005 0.19504 1.17430 0.81411 0.72377 0.68592 0.86564 0.92453 0.87770 0.14132 0.22289 0.13066 1.17427 0.81400 0.73800 0.58317 0.89454 0.93202 0.82543 0.13742 0.18346 0.30624 1.17442 0.81387 0.77038 0.31310 0.87548 0.83845 0.82707 -0.01838 -0.09966 0.21289 1.17432 0.81392 0.75449 0.37080 0.76857 0.92243 0.87404 -0.01779 0.08349 0.22937 1.17432 0.81400 0.74470 0.57484 0.90644 0.92985 0.80128 0.21366 0.16409 0.26962 1.17444 0.81391 0.76708 0.34873 0.93953 0.77532 0.81948 -0.07568 -0.01561 0.21188 1.17438 0.81430 0.73355 0.60786 0.78598 0.94893 0.87537 0.07764 0.28404 0.10685 1.17442 0.81420 0.74766 0.60652 0.92014 0.69775 0.96190 0.10853 0.02764 0.17583 1.17445 0.81418 0.74783 0.61556 0.86295 0.95756 0.74909 0.06106 0.15508 0.08951 1.17422 0.81432 0.72485 0.69244 0.88027 0.90285 0.93580 0.15006 0.17766 0.23534 1.17423 0.81436 0.72720 0.67946 0.86756 0.92422 0.92477 0.12685 0.22315 0.21955 1.17438 0.81431 0.74760 0.69258 0.85444 0.93671 0.83490 0.14599 0.18620 0.14028 0.51340 0.28522 0.51342 0.29329 0.51656 0.23495 0.51209 0.23093 0.51512 0.25792 0.51590 0.26447 0.51498 0.27970 0.51458 0.27518 0.51527 0.28051 0.51277 0.25432 0.50358 0.23448 0.50316 0.23164 0.50882 0.26461 0.50762 0.28452 0.50819 0.25658 0.50783 0.28554 0.50850 0.26093 0.50924 0.26658 0.51315 0.27587 0.50753 0.22732 0.51458 0.26159 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 O O O N 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 -0.278474 -0.299271 -0.295234 -0.542302 0.607546 -0.560843 -0.588542 0.292384 0.026373 -0.592809 0.240931 -0.408906 -0.234597 -0.227280 -0.687805 -0.681341 -0.527381 0.201379 0.193290 0.248494 0.256979 0.226958 0.219630 0.205315 0.210245 0.204222 0.232902 0.261937 0.265198 0.226570 0.207857 0.235225 0.206633 0.230567 0.224189 0.210979 0.265153 0.223832 0.00000 4.66566520e-02 -1.04950599e+00 -4.62382432e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1186 -2.6676 -1.1753 2.9174 -95.5709 -91.3802 -106.7616 0.6413 11.5409 -1.4594 2.3333 6.5240 -8.8573 0.6413 11.5409 -1.4594 -7.1917 -39.3113 -27.2138 9.7254 10.3048 -45.9640 35.1575 4.8034 -26.5198 -9.7724 -4225.0645 -2318.0206 -457.7459 -116.9668 351.6500 -31.8555 -4.3940 68.4443 42.6050 -1067.9907 -948.7983 -482.6219 64.8895 -13.0810 -43.2017 0 -787.3379382 7.271E-9 2.122E-5 1.7347629,4.8504469,-6.5852097,0.4768256,8.5803955,-1.085037 C01 [X(C13H21N1O3)] 0.0466567 -1.049506 -0.4623824 @ 0.000053677 -0.000061183 0.000017529 0.000106153 -0.000017908 0.000014133 0.000028533 0.000016626 -0.000025326 -0.000012885 -0.000005862 -0.000010304 -0.000007390 -0.000014909 0.000003359 -0.000001431 -0.000003963 -0.000027433 -0.000026400 0.000012303 -0.000002766 -0.000039415 0.000070019 -0.000006900 -0.000071541 -0.000025896 0.000013818 0.000016653 -0.000004630 -0.000007431 -0.000018315 -0.000008292 0.000003839 0.000020964 -0.000002132 0.000006678 0.000001278 0.000024813 -0.000005531 -0.000048083 0.000037276 -0.000055929 0.000028784 -0.000002189 0.000010703 0.000021206 0.000013544 -0.000005650 -0.000033718 0.000007950 0.000048937 0.000001887 0.000000016 0.000012015 0.000000812 0.000000173 0.000001632 0.000015205 -0.000008354 0.000010953 0.000000269 0.000004659 -0.000005663 -0.000004803 0.000000310 -0.000001170 -0.000002593 -0.000002968 0.000003502 -0.000004531 -0.000001725 0.000005859 -0.000005554 -0.000007602 -0.000001037 -0.000003618 -0.000004915 0.000010796 0.000002102 -0.000010490 0.000010012 0.000002590 -0.000007035 0.000003824 0.000000984 0.000001712 0.000008316 -0.000003378 0.000002778 0.000001046 -0.000002075 0.000001905 0.000004266 -0.000003793 0.000003276 -0.000001882 -0.000001465 0.000002403 0.000000577 -0.000005453 -0.000000708 -0.000000108 -0.000003580 0.000003209 0.000003979 0.000005691 -0.000006912 -0.000016377 0.000000873 -0.000005328 -0.000015994 -0.000007638 0.000000030 -0.000006271 218.1439999999999 AuxInfo=1/0/N:15,16,17,13,14,6,12,10,7,5,11,8,9,4,3,1,2/CRV:8.3,9.3,10.3,11.3,12.3,13.3/rA:38OOONC3CC3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s7;s2s8;s5;s3s9s10;s4s6;s1;s2;s13;s14;s3;s6;s6;s7;s10;s12;s12;s13;s13;s14;s14;s4;s4;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000045367 EM64L-G09RevD.01 10-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C13H21NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 218.1439999999999 0 1 AuxInfo=1/0/N:15,16,17,13,14,6,12,10,7,5,11,8,9,4,3,1,2/CRV:8.3,9.3,10.3,11.3,12.3,13.3/rA:38OOONC3CC3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s7;s2s8;s5;s3s9s10;s4s6;s1;s2;s13;s14;s3;s6;s6;s7;s10;s12;s12;s13;s13;s14;s14;s4;s4;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17590.inp" -scrdir="/scratch/" chk=000045367-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000045367 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 16 16 16 14 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 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000117 0.000038 0.085025 0.028095 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.228389e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1237.9515638219 212 492 212 65 65 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 38 38 38 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 0 218.1439999999999 AuxInfo=1/0/N:15,16,17,13,14,6,12,10,7,5,11,8,9,4,3,1,2/CRV:8.3,9.3,10.3,11.3,12.3,13.3/rA:38OOONC3CC3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s7;s2s8;s5;s3s9s10;s4s6;s1;s2;s13;s14;s3;s6;s6;s7;s10;s12;s12;s13;s13;s14;s14;s4;s4;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.779578 0.000000 4.876026 2.870601 0.000000 7.051308 7.965582 6.967869 0.000000 3.775169 4.270392 3.714654 3.898832 0.000000 5.040453 5.788638 4.951140 2.570883 1.519421 0.000000 2.492606 3.768609 4.231856 4.703048 1.419025 2.548258 0.000000 1.406969 2.482966 3.760912 6.007930 2.460397 3.850505 1.414147 0.000000 2.395347 1.410397 2.480798 6.589947 2.860426 4.378538 2.467511 1.427786 0.000000 4.227090 3.742567 2.406709 4.736135 1.411943 2.548404 2.439211 2.822412 2.462412 0.000000 3.699649 2.443932 1.409043 6.033458 2.458396 3.852110 2.825337 2.448911 1.421000 1.414900 0.000000 5.704467 6.506025 5.644777 1.471650 2.566362 1.568607 3.375518 4.607459 5.141936 3.422550 4.641470 0.000000 1.475893 4.253825 6.196659 7.020658 4.309674 5.254836 2.891335 2.467668 3.748781 5.132630 4.914619 5.841231 0.000000 3.026033 1.492353 3.877216 8.483887 5.117320 6.582975 4.455574 3.146770 2.457657 4.726778 3.519937 7.016198 4.389803 0.000000 2.410777 4.904513 7.272067 8.485874 5.802769 6.781351 4.389574 3.733400 4.793977 6.520163 6.105939 7.325314 1.526542 4.766346 0.000000 4.209731 2.421209 4.724231 9.986165 6.530443 8.023721 5.882234 4.517669 3.731615 6.016642 4.690752 8.515817 5.509986 1.526170 5.562398 0.000000 5.332243 2.968406 1.479448 8.252253 4.775078 6.054328 5.121070 4.436059 3.091726 3.553606 2.458639 6.944148 6.709178 4.145142 7.609909 4.577039 0.000000 5.877947 6.272756 4.971613 2.801602 2.169791 1.107495 3.422108 4.605518 4.892138 2.694031 4.093695 2.183527 6.201863 7.202955 7.722661 8.580367 6.008820 0.000000 5.105120 6.286541 5.795677 2.804742 2.173629 1.108548 2.715611 4.107545 4.896431 3.406700 4.597724 2.183302 5.033549 7.091654 6.532442 8.523973 6.774832 1.781856 0.000000 2.768446 4.662226 5.326080 4.563456 2.171403 2.737795 1.094616 2.183936 3.461810 3.426603 3.919851 3.424501 2.566486 5.209700 4.082557 6.625740 6.190341 3.736161 2.502797 0.000000 5.320614 4.599575 2.582512 4.664167 2.189872 2.781295 3.443342 3.916893 3.438342 1.094923 2.156878 3.543014 6.210157 5.591939 7.611262 6.806124 3.731293 2.511088 3.752949 4.346107 0.000000 5.954958 6.320387 5.142342 2.102369 2.785286 2.191418 3.753306 4.771941 5.025146 3.196620 4.344292 1.105973 6.320319 6.772818 7.779308 8.237984 6.532542 2.532314 3.091991 4.063439 3.135465 0.000000 5.203022 6.338679 5.942007 2.103778 2.791416 2.192619 3.130832 4.300873 5.033842 3.816321 4.823425 1.106591 5.190281 6.660304 6.610888 8.184719 7.242797 3.092849 2.530202 2.980382 4.193127 1.771078 0.000000 2.122888 4.776318 6.455570 6.383048 4.201869 4.957106 2.841235 2.768420 4.107931 5.168187 5.135562 5.268635 1.109684 4.752920 2.188877 6.006843 7.179282 5.996941 4.742898 2.310971 6.206625 5.775497 4.472762 0.000000 2.118671 4.711547 6.386472 6.834304 4.161205 4.957463 2.822030 2.732920 4.051790 5.099386 5.059799 5.754261 1.109271 5.140539 2.188853 6.245913 6.833944 5.836527 4.555122 2.332322 6.130712 6.364246 5.224838 1.801875 0.000000 3.636524 2.120605 3.655243 8.110146 5.042339 6.431517 4.581861 3.473371 2.702827 4.554548 3.433746 6.658593 4.946007 1.108298 5.476755 2.193066 4.213907 7.030621 7.069343 5.382092 5.312998 6.269832 6.318430 5.088850 5.726964 0.000000 2.351504 2.123147 4.657319 8.333696 5.105802 6.509154 4.185424 2.886073 2.734265 5.020729 4.004573 6.893796 3.538151 1.104914 3.777021 2.190779 5.024356 7.262095 6.882374 4.743347 5.992715 6.789924 6.390024 3.874318 4.415724 1.807200 0.000000 7.185451 8.403916 7.640060 1.024600 4.279308 2.888869 4.888102 6.260266 7.016878 5.310624 6.596730 2.114504 6.952949 8.935762 8.382470 10.446577 8.859690 3.212251 2.711686 4.530022 5.349469 2.994239 2.449659 6.297879 6.665252 8.656448 8.683533 0.000000 7.727509 8.392713 7.066563 1.024449 4.286244 2.906541 5.298823 6.583667 7.014581 4.911841 6.275008 2.113444 7.801506 9.012303 9.296142 10.482934 8.321692 2.729808 3.245532 5.283382 4.613993 2.430943 2.992561 7.242259 7.564136 8.614522 8.964972 1.697355 0.000000 2.671043 4.854200 7.351402 8.837085 6.203065 7.249071 4.821222 4.019984 4.920407 6.811111 6.276499 7.628406 2.178066 4.381781 1.103573 5.093572 7.731463 8.218244 7.126855 4.626191 7.901016 7.967315 6.847710 2.532873 3.106918 5.028391 3.307084 8.814254 9.671863 0.000000 3.383488 5.983733 8.253692 8.751310 6.432148 7.230221 5.019224 4.601452 5.775162 7.301307 7.029295 7.718328 2.170116 5.848262 1.105264 6.644607 8.631104 8.203058 6.837494 4.493121 8.376905 8.283785 6.946374 2.537283 2.531463 6.512674 4.835836 8.526463 9.605661 1.791879 0.000000 2.656852 4.775856 7.278553 9.165043 6.169804 7.245919 4.804488 3.986271 4.861595 6.750708 6.203751 7.966551 2.175119 4.781704 1.103173 5.355477 7.400258 8.098699 7.002864 4.634768 7.833339 8.396575 7.355797 3.104803 2.535662 5.655415 3.909313 9.079182 9.911789 1.789238 1.793038 0.000000 4.797976 3.396914 5.612742 10.539656 7.284634 8.739105 6.577083 5.242494 4.595666 6.840485 5.568506 9.082616 5.964454 2.170740 5.847108 1.105601 5.578245 9.360545 9.240346 7.243062 7.633570 8.779723 8.657568 6.355662 6.819499 2.550227 2.541550 11.002597 11.087938 5.189599 6.875590 5.729540 0.000000 4.145222 2.665298 5.225885 10.441547 6.830701 8.337303 6.066653 4.656104 4.010793 6.406396 5.092446 8.977449 5.357539 2.173169 5.225764 1.103677 4.868444 8.896841 8.724855 6.739705 7.248193 8.810265 8.642505 6.025810 6.008454 3.106074 2.531352 10.822910 10.951212 4.855598 6.292286 4.817505 1.792496 0.000000 4.988451 2.675460 4.378770 10.275727 6.795820 8.289232 6.354920 5.048202 4.001728 6.064235 4.674318 8.809805 6.373675 2.179306 6.553386 1.104009 4.050043 8.723450 8.883607 7.209346 6.715470 8.429259 8.598905 6.868583 7.028407 2.534699 3.107858 10.811565 10.679656 6.149238 7.648938 6.309866 1.792529 1.791252 0.000000 5.578718 3.567958 2.129957 8.215798 4.734348 5.905282 5.161379 4.639030 3.477154 3.586542 2.778523 6.986648 6.848759 4.920458 7.801526 5.390492 1.107687 5.736558 6.532405 6.181386 3.681136 6.687932 7.380811 7.383746 6.794135 5.111362 5.681784 8.757610 8.220247 8.071655 8.768480 7.526878 6.444221 5.513585 4.944890 0.000000 4.820962 2.255777 2.136843 8.765253 5.090861 6.497365 5.132601 4.184409 2.838918 4.050810 2.748060 7.387908 6.244724 3.402359 6.966471 3.631858 1.102352 6.609643 7.128117 6.158302 4.470701 7.048323 7.537721 6.812601 6.454267 3.687631 4.298733 9.313428 8.945301 7.032085 8.022897 6.673083 4.678042 3.817786 3.136121 1.812488 0.000000 6.333879 3.818032 2.061234 8.909917 5.658858 6.859481 6.108810 5.445814 4.062387 4.343164 3.338088 7.643559 7.738381 4.785040 8.608120 5.021890 1.101049 6.726854 7.657046 7.192899 4.318471 7.110381 7.994478 8.170287 7.909181 4.710649 5.765725 9.590914 8.905030 8.658625 9.648087 8.400181 5.940961 5.407920 4.290269 1.806784 1.813808 0.000000 C13H21NO3 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 0 218.1439999999999 AuxInfo=1/0/N:15,16,17,13,14,6,12,10,7,5,11,8,9,4,3,1,2/CRV:8.3,9.3,10.3,11.3,12.3,13.3/rA:38OOONC3CC3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s7;s2s8;s5;s3s9s10;s4s6;s1;s2;s13;s14;s3;s6;s6;s7;s10;s12;s12;s13;s13;s14;s14;s4;s4;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4980131 0.2894498 0.1992867 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= 10440 NPrTT= 52423 LenC2= 9341 LenP2D= 29582. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 3.76D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 205 205 205 205 205 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -787.019891277224 -787.104556484436 -0.084665207212 -787.304083302781 -0.199526818345 -787.322741246099 -0.018657943318 -787.336178313276 -0.013437067177 -787.337781135651 -0.001602822375 -787.337834412071 -0.000053276420 -787.337843220713 -0.000008808641 -787.337893087849 -0.000049867136 -787.337893315249 -0.000000227400 -787.337893508274 -0.000000193024 -787.337893611856 -0.000000103582 -787.337893618921 -0.000000007065 -787.337893619232 -0.000000000311 -787.337893619327 -0.000000000095 -787.337893619303 0.000000000023 -787.337893619 16 7.834514750174e+02 -4.313280096093e+03 1.504539163635e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882381. IVT= 156358 IEndB= 156358 NGot= 402653184 MDV= 147602496 LenX= 147602496 LenY= 147557111 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= 22578 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259737115. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 9.56D-15 1.00D-09 XBig12= 3.23D+02 9.44D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 9.56D-15 1.00D-09 XBig12= 1.20D+02 2.70D+00. 114 vectors produced by pass 2 Test12= 9.56D-15 1.00D-09 XBig12= 3.99D-01 5.99D-02. 114 vectors produced by pass 3 Test12= 9.56D-15 1.00D-09 XBig12= 1.19D-04 1.03D-03. 58 vectors produced by pass 4 Test12= 9.56D-15 1.00D-09 XBig12= 7.97D-09 5.97D-06. 4 vectors produced by pass 5 Test12= 9.56D-15 1.00D-09 XBig12= 4.83D-13 4.40D-08. 2 vectors produced by pass 6 Test12= 9.56D-15 1.00D-09 XBig12= 4.25D-16 2.17D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 520 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 215.171 1.848 185.704 -5.775 1.507 108.155 338.245 1.657 322.077 -11.351 -2.397 172.136 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2394.900S 2017-05-10T15:28:51.000+02:00 -18.78899 -18.76717 -18.76702 -13.96931 -9.96016 -9.95785 -9.95114 -9.94737 -9.93614 -9.92473 -9.91661 -9.90909 -9.89727 -9.89591 -9.89259 -9.88940 -9.88247 -0.96742 -0.94700 -0.92926 -0.79574 -0.76943 -0.71145 -0.69590 -0.67539 -0.66297 -0.62616 -0.61158 -0.58030 -0.56234 -0.54251 -0.52566 -0.51121 -0.47205 -0.45440 -0.44878 -0.44078 -0.43102 -0.42463 -0.40506 -0.40255 -0.38983 -0.38719 -0.37596 -0.36509 -0.36140 -0.35301 -0.34872 -0.34361 -0.33906 -0.33338 -0.32778 -0.31953 -0.31666 -0.30966 -0.29396 -0.29216 -0.28427 -0.27248 -0.25855 -0.22555 -0.21903 -0.18652 -0.18381 -0.16818 -0.02602 -0.01886 0.03362 0.06264 0.06507 0.08033 0.08258 0.08584 0.09786 0.10600 0.11425 0.12395 0.12541 0.12699 0.13472 0.14120 0.14981 0.15643 0.15964 0.16111 0.16942 0.17551 0.17900 0.18032 0.18155 0.18367 0.18815 0.19081 0.19483 0.19811 0.20166 0.20594 0.21340 0.22062 0.22550 0.23460 0.24361 0.25478 0.25913 0.26871 0.27071 0.27980 0.28297 0.28920 0.29128 0.29610 0.30769 0.31255 0.31904 0.32546 0.33461 0.34141 0.34558 0.35157 0.36112 0.38143 0.38767 0.38944 0.39157 0.40362 0.41248 0.42372 0.43247 0.44353 0.44888 0.46229 0.47716 0.48096 0.49432 0.50902 0.52411 0.53541 0.54918 0.55667 0.57530 0.59920 0.62097 0.62386 0.64224 0.66309 0.67803 0.71558 0.74559 0.78176 0.79808 0.81589 0.82637 0.84519 0.85454 0.88118 0.88602 0.89958 0.90300 0.91839 0.93217 0.94998 0.95349 0.97061 0.97211 0.98153 1.00740 1.01720 1.02324 1.06414 1.06936 1.07065 1.07511 1.07970 1.09038 1.09918 1.10326 1.11235 1.12869 1.14102 1.14982 1.16651 1.17718 1.18886 1.20526 1.21533 1.25309 1.28420 1.29748 1.30813 1.33623 1.42422 1.48487 1.73683 1.78693 1.82332 22.30299 22.50020 22.52160 22.53829 22.54129 22.59264 22.59951 22.62754 22.63383 22.67045 22.69809 22.71742 22.80638 31.46811 41.55547 41.58060 41.58664 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 O O O N 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 -0.278469 -0.299369 -0.295252 -0.542292 0.607663 -0.560700 -0.588696 0.292429 0.026580 -0.592802 0.240799 -0.408982 -0.234589 -0.227182 -0.687779 -0.681305 -0.527366 0.201348 0.193254 0.248481 0.256966 0.226957 0.219638 0.205298 0.210232 0.204191 0.232906 0.261936 0.265200 0.226556 0.207853 0.235221 0.206614 0.230549 0.224164 0.210984 0.265141 0.223823 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 O O O N C C C C C C C C C C C C C -0.278469 -0.299369 -0.295252 -0.015157 0.607663 -0.166098 -0.340214 0.292429 0.026580 -0.335836 0.240799 0.037614 0.180941 0.209916 -0.018149 -0.019978 0.172581 0.00000 3.72365684e-02 1.03239555e+00 -5.00367959e-01 2.15170807e+02 1.84786928e+00 1.85704035e+02 -5.77527716e+00 1.50741326e+00 1.08154838e+02 -6.5233 -0.2427 -0.0008 -0.0006 0.0004 5.5862 24.2287 30.8155 38.4456 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.9829 30.5078 38.4315 52.0320 67.2957 86.9780 89.5030 97.2128 105.4067 124.2654 149.4725 172.2650 216.9563 230.2473 240.8342 251.3031 260.4240 265.7277 273.6275 286.6791 304.3492 308.8919 354.9026 389.7440 434.3969 491.9406 533.1106 577.1493 591.1060 607.8402 627.9386 677.3831 723.6248 765.0941 770.4203 813.2764 819.2134 831.3187 845.3103 869.8969 871.8841 903.7732 943.9966 986.5949 997.3542 1020.4089 1025.6118 1058.6352 1094.7728 1098.4440 1110.1954 1112.2363 1115.9212 1124.1909 1130.7946 1135.4574 1159.1221 1192.7619 1221.4024 1251.3255 1261.5889 1266.2030 1270.7162 1305.9070 1330.6882 1346.8246 1356.3230 1362.4216 1376.4502 1391.5464 1397.3731 1408.6973 1437.3186 1455.7378 1458.8065 1459.7229 1460.4248 1469.5450 1474.9087 1478.4392 1481.1360 1487.1455 1489.6886 1490.9088 1578.3960 1601.4547 1644.5240 2954.5611 2970.1254 2974.0315 2981.3180 2991.7656 2994.9733 2995.7916 3013.0328 3026.9860 3052.2135 3061.3617 3078.0737 3088.6740 3093.0293 3101.0571 3104.8871 3122.8802 3146.8100 3151.9421 3458.6884 3584.7795 3.0406 2.0573 3.5645 3.9652 2.9529 1.8231 2.5273 2.4645 2.4162 2.8805 1.9147 1.7427 3.0529 1.2369 1.2989 4.3004 2.3925 2.8457 1.7073 2.5587 3.6378 3.3876 3.7166 4.0220 5.1256 5.4758 3.3197 2.9340 2.3923 4.2179 4.1352 3.9256 4.2403 1.4974 2.1056 1.0899 1.2565 3.6541 1.4211 1.5907 3.4680 4.9919 1.3067 5.3023 3.5316 3.1890 2.6744 3.8479 3.5269 1.3850 1.3398 1.9680 2.1759 2.9411 1.4601 1.4365 1.4592 1.9747 1.6054 1.1629 1.1433 1.3656 1.3262 4.6620 1.1637 1.2181 1.4464 1.9544 2.2750 1.2891 1.2946 2.0677 1.4677 1.1025 1.0420 1.0981 1.0404 2.3633 1.0952 1.1393 1.1059 1.0746 1.0825 1.1140 7.4933 6.6954 1.0908 1.0554 1.0347 1.0593 1.0586 1.0370 1.0609 1.0362 1.1073 1.1012 1.1037 1.1063 1.0973 1.0985 1.0989 1.1019 1.1013 1.1046 1.0902 1.0920 1.0445 1.0977 0.0010 0.0011 0.0031 0.0063 0.0079 0.0081 0.0119 0.0137 0.0158 0.0262 0.0252 0.0305 0.0847 0.0386 0.0444 0.1600 0.0956 0.1184 0.0753 0.1239 0.1985 0.1904 0.2758 0.3600 0.5699 0.7808 0.5559 0.5758 0.4925 0.9182 0.9607 1.0613 1.3082 0.5164 0.7363 0.4247 0.4968 1.4879 0.5983 0.7092 1.5533 2.4023 0.6861 3.0408 2.0698 1.9563 1.6574 2.5408 2.4905 0.9846 0.9730 1.4344 1.5965 2.1900 1.1000 1.0912 1.1551 1.6552 1.4110 1.0728 1.0721 1.2900 1.2617 4.6843 1.2141 1.3018 1.5677 2.1374 2.5395 1.4707 1.4894 2.4176 1.7864 1.3766 1.3065 1.3786 1.3074 3.0070 1.4038 1.4673 1.4293 1.4002 1.4154 1.4589 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