Gaussian 09 GINC-KIMIK2032 CBGUSER 000207116 EM64L-G09RevD.01 9-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 190.13389999999993 0 1 AuxInfo=1/0/N:15,13,14,11,12,4,5,7,8,6,9,10,3,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,11.3,12.3/rA:32OONCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s1s5;s6;s2s9;s9;s10;s11;s12s13;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25754.inp" -scrdir="/scratch/" chk=000207116.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 000207116 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 15 15 15 7 8 10 15 4 5 6 7 16 17 8 18 19 9 20 21 22 23 24 25 10 11 12 13 26 14 27 14 28 29 30 31 32 1.4437 1.4419 1.3824 1.4472 1.5007 1.5015 1.5028 1.5355 1.111 1.1121 1.5372 1.1104 1.1112 1.5065 1.1158 1.1154 1.1042 1.1035 1.1036 1.1043 1.4182 1.3955 1.3978 1.4025 1.0932 1.4008 1.084 1.3941 1.087 1.0895 1.0977 1.0938 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 10 4 4 5 3 3 3 7 7 16 3 3 3 8 8 18 3 3 3 9 9 20 1 1 1 4 4 22 1 1 1 5 5 24 6 6 10 2 2 9 9 9 13 10 10 14 11 11 14 12 12 13 2 2 2 30 30 31 1 2 3 3 3 4 4 4 4 4 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 8 15 5 6 6 7 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 4 22 23 22 23 23 5 24 25 24 25 25 10 11 11 9 12 12 13 26 26 14 27 27 14 28 28 13 29 29 30 31 32 31 32 32 112.2607 117.874 109.6648 110.8953 110.04 108.7126 112.8936 108.1408 109.9961 109.9715 107.0831 108.473 108.4289 113.027 109.7368 109.7196 107.4163 110.5103 112.9402 107.9399 110.2981 108.4878 106.4637 110.6862 108.8482 102.3537 111.7973 112.297 110.4265 110.6551 102.4399 108.9403 112.2428 111.6837 110.4694 120.5797 121.4523 117.958 113.2877 124.8774 121.8348 120.8838 118.9888 120.1245 118.6438 121.5598 119.7963 120.0743 119.6601 120.2655 120.6051 119.314 120.0809 101.7747 110.3234 110.3876 110.9887 111.0078 111.9227 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 7 7 7 15 15 10 10 10 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 3 3 3 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 3 3 20 20 21 21 6 6 11 11 6 6 10 10 2 2 9 9 9 9 26 26 10 10 27 27 11 11 28 28 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 7 7 7 8 8 8 10 10 15 15 15 4 4 4 4 4 4 5 5 5 5 5 5 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 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 4 22 23 5 24 25 9 12 30 31 32 7 16 17 7 16 17 8 18 19 8 18 19 9 20 21 9 20 21 1 22 23 1 22 23 1 22 23 1 24 25 1 24 25 1 24 25 10 11 10 11 10 11 2 12 2 12 13 26 13 26 14 27 14 27 14 28 14 28 13 29 13 29 12 29 12 29 58.1536 -65.0969 178.0126 -58.4114 -178.2409 64.7384 179.3496 -0.7916 -179.6812 62.4546 -61.7673 59.1273 -63.2134 178.498 -179.1408 58.5186 -59.7701 -59.2522 -178.3702 62.6545 178.5047 59.3867 -59.5886 67.1764 -56.9155 -174.3351 -171.3117 64.5964 -52.8232 -57.7428 63.7857 -171.4467 66.3367 -172.1348 -47.3672 -175.9629 -54.4344 70.3331 58.1754 171.9343 -63.3709 176.4671 -69.774 54.9208 -65.7319 48.027 172.7218 -134.6035 46.575 -9.0073 172.1712 107.2426 -71.579 1.0538 -178.8099 179.9157 0.052 178.913 -1.7102 0.0615 179.4384 -179.9288 0.0415 -0.0815 179.8889 -0.1443 179.9034 -179.5141 0.5336 -0.0024 179.9884 -179.9733 0.0175 0.1137 -179.877 -179.9342 0.0751 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 179 192 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 32 32 32 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= 7750 NPrTT= 39147 LenC2= 7160 LenP2D= 23874. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 6.43D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00169 0.00583 0.00721 0.00801 0.00957 0.01167 0.01480 0.01653 0.01954 0.01969 0.02012 0.02090 0.02101 0.02114 0.02126 0.02135 0.02282 0.03088 0.04288 0.04927 0.04965 0.05087 0.05460 0.05541 0.06196 0.06216 0.06291 0.08326 0.08578 0.08936 0.09076 0.09858 0.09988 0.10596 0.10818 0.11621 0.11789 0.13161 0.13679 0.15108 0.15457 0.15779 0.15998 0.16011 0.16019 0.16037 0.16186 0.16616 0.18697 0.21674 0.21990 0.22492 0.22877 0.24173 0.24251 0.25337 0.25679 0.26999 0.27661 0.29061 0.31547 0.31764 0.31970 0.32197 0.32253 0.32483 0.32492 0.32597 0.32812 0.33163 0.33229 0.33294 0.33373 0.33948 0.34373 0.34394 0.34474 0.34897 0.35190 0.35540 0.37294 0.38156 0.39216 0.41670 0.42379 0.43894 0.45878 0.45968 0.46964 0.48936 RFO step: Lambda=-2.53312234D-08. 1 2 0.00077514 0.00000038 0.00000021 0.00000017 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 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 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 2.78471 2.78284 2.66530 2.76605 2.80982 2.80535 2.80210 2.90300 2.11559 2.08893 2.90549 2.09184 2.11600 2.88227 2.10819 2.09573 2.10108 2.08349 2.08383 2.10101 2.69301 2.66771 2.67524 2.67358 2.07043 2.67246 2.06770 2.66619 2.06971 2.07096 2.07892 2.09287 2.09294 1.91174 2.05372 1.92347 1.96051 1.96334 1.91930 1.93711 1.90260 1.90687 1.91459 1.88297 1.91717 1.90281 1.94937 1.90893 1.90027 1.88473 1.97254 1.95751 1.87886 1.90477 1.89777 1.84713 1.94207 1.91311 1.84059 1.91168 1.94167 1.91355 1.94191 1.84148 1.91347 1.94097 1.91007 1.91491 2.09584 2.12510 2.06184 2.01147 2.15889 2.11280 2.11992 2.04696 2.11630 2.08631 2.11035 2.08651 2.08694 2.09641 2.09983 2.09849 2.08406 2.10063 1.83542 1.94287 1.94434 1.91381 1.91477 1.91127 1.00777 -1.10941 3.11514 -1.01049 -3.11748 1.10480 3.11603 -0.03358 -3.12543 1.08654 -1.05229 1.00237 -1.10966 3.10196 -3.07667 1.09449 -0.97708 -1.00385 -3.09534 1.10649 3.07679 0.98530 -1.09606 1.30096 -0.86128 -2.88624 -2.79980 1.32115 -0.70381 -1.01070 1.10732 -3.05756 1.11939 -3.04578 -0.92747 -3.10301 -0.98500 1.13331 1.01632 3.06375 -1.10096 3.10408 -1.13168 0.98680 -1.12335 0.92408 3.04256 -2.75796 0.41471 -0.56702 2.60564 1.44009 -1.67042 0.01006 -3.12374 3.12169 -0.01211 3.11869 -0.02356 0.00758 -3.13466 -3.12428 0.01208 0.00885 -3.13798 0.00017 -3.14060 -3.14074 0.00167 -0.00079 3.13887 -3.13722 0.00243 -0.00367 3.13987 3.13710 -0.00254 0.00002 0.00002 0.00006 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00003 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00003 0.00003 0.00003 -0.00002 -0.00003 -0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00005 0.00002 0.00003 -0.00003 0.00000 -0.00003 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00008 -0.00001 -0.00001 0.00007 0.00006 0.00001 0.00000 0.00003 -0.00003 -0.00003 0.00001 0.00001 0.00003 0.00001 -0.00002 -0.00002 -0.00001 -0.00007 0.00003 -0.00004 0.00000 0.00002 0.00007 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00010 -0.00010 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00003 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00005 0.00007 0.00006 -0.00003 -0.00005 -0.00003 -0.00008 -0.00005 0.00001 0.00001 0.00001 0.00000 0.00003 -0.00001 0.00013 0.00016 0.00012 0.00003 0.00003 0.00002 -0.00010 -0.00010 -0.00012 -0.00022 -0.00020 -0.00027 -0.00013 -0.00010 -0.00017 -0.00006 -0.00009 -0.00007 -0.00007 -0.00010 -0.00008 -0.00009 -0.00012 -0.00010 0.00002 0.00003 0.00003 0.00005 0.00006 0.00007 0.00002 0.00003 0.00004 0.00083 0.00085 0.00082 0.00084 0.00091 0.00093 0.00006 0.00002 0.00003 0.00000 -0.00003 -0.00016 -0.00001 -0.00014 -0.00003 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00014 0.00013 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00002 0.00002 0.00011 0.00003 0.00009 0.00004 0.00010 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00005 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00004 0.00002 -0.00003 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00006 0.00009 0.00000 -0.00001 -0.00013 0.00005 -0.00007 0.00000 0.00002 -0.00002 0.00001 0.00006 0.00004 -0.00008 -0.00003 0.00002 0.00000 0.00003 -0.00001 0.00004 -0.00008 -0.00004 0.00006 0.00002 0.00001 -0.00005 0.00002 0.00001 -0.00001 0.00002 -0.00006 0.00001 0.00000 0.00001 0.00000 -0.00005 0.00002 0.00004 -0.00001 0.00003 -0.00002 -0.00003 -0.00004 0.00007 -0.00001 0.00004 -0.00002 0.00000 0.00000 -0.00001 0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00006 0.00000 -0.00005 -0.00002 0.00006 0.00001 0.00005 -0.00006 -0.00004 -0.00002 0.00047 0.00078 -0.00080 -0.00080 -0.00082 -0.00017 -0.00018 -0.00016 -0.00036 -0.00038 -0.00035 0.00016 0.00014 0.00017 0.00028 0.00026 0.00029 -0.00037 -0.00028 -0.00038 -0.00049 -0.00040 -0.00050 0.00002 0.00006 0.00007 -0.00002 0.00002 0.00003 0.00000 0.00004 0.00005 0.00000 -0.00006 -0.00004 0.00006 0.00001 0.00002 0.00005 -0.00001 0.00001 0.00018 0.00010 0.00013 0.00004 0.00014 0.00005 0.00014 -0.00017 0.00022 -0.00008 0.00015 0.00022 0.00006 0.00013 -0.00033 -0.00014 0.00000 0.00019 0.00004 -0.00001 -0.00004 -0.00009 0.00010 0.00006 -0.00008 -0.00013 -0.00012 -0.00008 -0.00007 -0.00003 0.00005 0.00005 0.00014 0.00001 0.00006 0.00001 0.00011 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00004 -0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00006 0.00007 0.00004 -0.00006 0.00001 -0.00003 -0.00002 0.00003 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00014 0.00008 -0.00001 0.00005 -0.00007 0.00006 -0.00006 0.00003 -0.00001 -0.00005 0.00003 0.00006 0.00007 -0.00007 -0.00005 -0.00001 -0.00001 -0.00003 0.00002 0.00000 -0.00008 -0.00002 0.00013 0.00002 -0.00001 -0.00005 0.00002 0.00002 0.00000 0.00004 -0.00006 -0.00001 0.00001 0.00002 0.00000 0.00004 -0.00008 0.00004 0.00001 0.00003 -0.00003 -0.00002 -0.00007 0.00009 0.00000 0.00003 -0.00003 -0.00002 0.00002 0.00000 0.00003 -0.00003 0.00001 -0.00001 0.00000 0.00008 0.00001 -0.00004 -0.00003 0.00010 0.00008 0.00011 -0.00010 -0.00009 -0.00005 0.00039 0.00074 -0.00079 -0.00079 -0.00081 -0.00017 -0.00016 -0.00017 -0.00023 -0.00022 -0.00023 0.00019 0.00017 0.00018 0.00018 0.00016 0.00017 -0.00059 -0.00047 -0.00064 -0.00062 -0.00050 -0.00067 -0.00004 -0.00003 -0.00001 -0.00009 -0.00008 -0.00005 -0.00009 -0.00008 -0.00005 0.00002 -0.00002 -0.00001 0.00012 0.00007 0.00009 0.00007 0.00003 0.00004 0.00102 0.00095 0.00096 0.00089 0.00105 0.00099 0.00019 -0.00015 0.00026 -0.00008 0.00012 0.00006 0.00005 0.00000 -0.00035 -0.00017 0.00001 0.00020 0.00005 -0.00001 0.00011 0.00004 0.00009 0.00005 -0.00010 -0.00014 -0.00012 -0.00008 -0.00006 -0.00001 2.78477 2.78289 2.66544 2.76606 2.80988 2.80536 2.80221 2.90302 2.11559 2.08893 2.90550 2.09184 2.11600 2.88223 2.10817 2.09571 2.10109 2.08349 2.08382 2.10101 2.69295 2.66778 2.67528 2.67352 2.07044 2.67243 2.06769 2.66622 2.06970 2.07096 2.07891 2.09287 2.09295 1.91160 2.05379 1.92346 1.96056 1.96327 1.91936 1.93704 1.90263 1.90686 1.91454 1.88300 1.91724 1.90288 1.94930 1.90888 1.90027 1.88472 1.97250 1.95753 1.87886 1.90469 1.89774 1.84725 1.94209 1.91310 1.84054 1.91170 1.94169 1.91355 1.94196 1.84142 1.91346 1.94098 1.91009 1.91492 2.09589 2.12502 2.06188 2.01148 2.15891 2.11277 2.11991 2.04689 2.11639 2.08631 2.11038 2.08648 2.08693 2.09643 2.09983 2.09852 2.08403 2.10064 1.83541 1.94287 1.94442 1.91382 1.91472 1.91124 1.00788 -1.10933 3.11525 -1.01058 -3.11756 1.10475 3.11642 -0.03284 -3.12621 1.08574 -1.05310 1.00220 -1.10981 3.10179 -3.07690 1.09427 -0.97732 -1.00366 -3.09517 1.10667 3.07697 0.98546 -1.09588 1.30037 -0.86175 -2.88688 -2.80042 1.32065 -0.70447 -1.01074 1.10729 -3.05756 1.11930 -3.04585 -0.92752 -3.10311 -0.98508 1.13325 1.01634 3.06372 -1.10096 3.10419 -1.13161 0.98689 -1.12327 0.92411 3.04261 -2.75694 0.41566 -0.56607 2.60653 1.44115 -1.66944 0.01025 -3.12389 3.12195 -0.01220 3.11880 -0.02349 0.00764 -3.13466 -3.12464 0.01192 0.00886 -3.13778 0.00022 -3.14062 -3.14064 0.00171 -0.00070 3.13891 -3.13732 0.00229 -0.00379 3.13980 3.13704 -0.00255 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000008 0.003110 0.000775 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.945248e-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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 15 15 15 7 8 10 15 4 5 6 7 16 17 8 18 19 9 20 21 22 23 24 25 10 11 12 13 26 14 27 14 28 29 30 31 32 1.4736 1.4726 1.4104 1.4637 1.4869 1.4845 1.4828 1.5362 1.1195 1.1054 1.5375 1.107 1.1197 1.5252 1.1156 1.109 1.1118 1.1025 1.1027 1.1118 1.4251 1.4117 1.4157 1.4148 1.0956 1.4142 1.0942 1.4109 1.0952 1.0959 1.1001 1.1075 1.1075 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 10 4 4 5 3 3 3 7 7 16 3 3 3 8 8 18 3 3 3 9 9 20 1 1 1 4 4 22 1 1 1 5 5 24 6 6 10 2 2 9 9 9 13 10 10 14 11 11 14 12 12 13 2 2 2 30 30 31 1 2 3 3 3 4 4 4 4 4 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 8 15 5 6 6 7 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 4 22 23 22 23 23 5 24 25 24 25 25 10 11 11 9 12 12 13 26 26 14 27 27 14 28 28 13 29 29 30 31 32 31 32 32 109.5345 117.6693 110.207 112.3288 112.4913 109.968 110.9881 109.0108 109.2553 109.6977 107.8865 109.8459 109.0228 111.6905 109.3735 108.8775 107.9869 113.018 112.1573 107.6507 109.1351 108.7339 105.8325 111.2726 109.6134 105.4582 109.5312 111.2494 109.6386 111.2633 105.5092 109.6337 111.2096 109.4391 109.7164 120.083 121.7591 118.1348 115.2487 123.6952 121.0546 121.4626 117.2822 121.2551 119.537 120.9141 119.5482 119.573 120.1153 120.3117 120.2347 119.408 120.3572 105.1618 111.3182 111.4025 109.6533 109.708 109.5079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 7 7 7 15 15 10 10 10 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 3 3 3 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 3 3 20 20 21 21 6 6 11 11 6 6 10 10 2 2 9 9 9 9 26 26 10 10 27 27 11 11 28 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 7 7 7 8 8 8 10 10 15 15 15 4 4 4 4 4 4 5 5 5 5 5 5 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 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 4 22 23 5 24 25 9 12 30 31 32 7 16 17 7 16 17 8 18 19 8 18 19 9 20 21 9 20 21 1 22 23 1 22 23 1 22 23 1 24 25 1 24 25 1 24 25 10 11 10 11 10 11 2 12 2 12 13 26 13 26 14 27 14 27 14 28 14 28 13 29 13 29 12 29 12 57.7411 -63.5644 178.4842 -57.8967 -178.6182 63.3006 178.5355 -1.9239 -179.0737 62.2539 -60.2918 57.4316 -63.5786 177.729 -176.2802 62.7096 -55.9828 -57.5164 -177.3498 63.3975 176.2868 56.4534 -62.7993 74.5396 -49.3476 -165.3691 -160.4165 75.6964 -40.3252 -57.9086 63.4448 -175.1852 64.1364 -174.5101 -53.1402 -177.7896 -56.4362 64.9338 58.2309 175.5399 -63.0802 177.8504 -64.8406 56.5394 -64.3629 52.946 174.326 -158.0194 23.761 -32.488 149.2925 82.5114 -95.7082 0.5765 -178.9773 178.8598 -0.694 178.6875 -1.3498 0.4346 -179.6027 -179.0081 0.6923 0.5068 -179.7927 0.01 -179.9432 -179.9513 0.0955 -0.0451 179.8438 -179.7497 0.1392 -0.2106 179.9016 179.7425 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 190.13389999999993 AuxInfo=1/0/N:15,13,14,11,12,4,5,7,8,6,9,10,3,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,11.3,12.3/rA:32OONCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s1s5;s6;s2s9;s9;s10;s11;s12s13;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.318910 0.000000 2.860197 3.972388 0.000000 2.451178 4.078709 1.500651 0.000000 2.450696 4.947321 1.501530 2.454195 0.000000 4.261003 2.731323 1.502785 2.473656 2.461592 0.000000 1.443668 5.611188 2.467472 1.535549 2.871749 3.816651 0.000000 1.441902 6.256929 2.465853 2.869510 1.537236 3.808204 2.395911 0.000000 5.191756 2.339264 2.472731 3.000898 3.793912 1.506508 4.368088 4.932087 0.000000 6.214630 1.382354 3.670497 3.852129 4.925001 2.540577 5.316356 6.119647 1.418158 0.000000 5.491989 3.622212 2.952772 3.499051 4.336492 2.531965 4.543825 5.198122 1.395480 2.411255 0.000000 7.293767 2.464622 4.827915 4.880391 6.184388 3.835256 6.234170 7.275716 2.460902 1.397756 2.810031 0.000000 6.680943 4.158479 4.297656 4.598107 5.720284 3.822539 5.579791 6.511386 2.433812 2.780663 1.402465 2.427731 0.000000 7.485196 3.709904 5.067122 5.182310 6.505711 4.323651 6.336113 7.430715 2.817373 2.406856 2.422770 1.400759 1.394058 0.000000 7.561687 1.447184 5.380831 5.312713 6.318468 4.174679 6.816569 7.609570 3.678099 2.424014 4.832133 2.861343 5.070153 4.260255 0.000000 2.768586 3.824137 2.187142 1.111042 2.772557 2.759183 2.181541 3.326897 3.428526 3.968511 4.241536 5.083643 5.295370 5.648175 4.912616 0.000000 3.408132 3.783211 2.127902 1.112107 3.411246 2.696688 2.182024 3.860669 2.612900 3.299085 2.938799 4.095577 3.799634 4.295715 4.929749 1.788053 0.000000 3.404159 5.281541 2.131150 3.411892 1.110420 2.682053 3.862516 2.179224 4.021067 5.214599 4.472936 6.461297 5.872302 6.724957 6.675026 3.786957 4.239234 0.000000 2.759480 4.804455 2.189686 2.770293 1.111216 2.754182 3.320794 2.179598 4.192097 5.088802 5.006458 6.431897 6.363948 6.966994 6.061154 2.626618 3.785790 1.790666 0.000000 4.512280 2.227046 2.193299 2.750262 2.795629 1.115816 4.177253 4.207408 2.163537 2.626871 3.443010 4.022597 4.595510 4.819154 3.567157 2.566693 3.064091 3.137843 2.625726 0.000000 4.819462 3.349163 2.129595 3.424112 2.623105 1.115428 4.594327 4.045813 2.139968 3.168674 2.905160 4.387822 4.194787 4.787740 4.741604 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3.857587 2.770779 3.767341 2.852915 4.589046 3.871703 4.626958 5.655300 1.798734 0.000000 3.433033 5.259224 2.121418 3.394724 1.106952 2.684776 3.859249 2.172204 3.972669 5.137458 4.430391 6.373216 5.813007 6.651418 6.668103 3.752790 4.223888 0.000000 2.769724 5.126086 2.164803 2.747170 1.119738 2.781293 3.307668 2.175276 4.261969 5.270628 4.984154 6.614697 6.387145 7.084657 6.468753 2.572815 3.759141 1.801296 0.000000 4.581145 2.412316 2.165889 2.683464 2.890795 1.115603 4.145393 4.281379 2.164817 2.688163 3.415377 4.079940 4.595390 4.853640 3.778006 2.517588 2.926801 3.256968 2.761873 0.000000 4.809931 3.068948 2.103773 3.391858 2.546683 1.109011 4.574013 3.995155 2.154708 3.003988 3.111649 4.287586 4.362593 4.831512 4.462922 3.677888 3.731681 2.292112 2.881289 1.774701 0.000000 2.123125 6.533618 2.752675 2.176735 3.285420 4.107217 1.111846 2.683431 4.506057 5.814676 4.088500 6.595553 5.129660 6.298369 7.910115 3.099210 2.485155 4.080361 3.998904 4.678729 4.797632 0.000000 2.062325 6.759496 3.441201 2.191622 3.850782 4.645832 1.102536 3.333311 5.191615 6.289956 5.115906 7.147018 6.134789 7.073717 8.027330 2.486556 2.561541 4.891482 4.092622 4.807371 5.501501 1.809908 0.000000 2.062277 7.332953 3.438704 3.850877 2.192417 4.646529 3.334183 1.102713 5.900150 7.169762 6.109057 8.371110 7.476122 8.497948 8.749578 4.092478 4.891039 2.557614 2.480118 5.008406 4.668761 3.669776 4.113036 0.000000 2.122487 6.890947 2.745692 3.278884 2.176667 4.102510 2.681228 1.111804 4.998788 6.393631 4.836007 7.407484 6.104015 7.277534 8.353623 3.992403 4.074411 2.481293 3.095900 4.799089 4.227650 2.476087 3.668276 1.810885 0.000000 4.668519 4.540733 2.508147 3.065848 3.761609 2.735977 3.724135 4.305570 2.147366 3.414913 1.095622 3.916615 2.193299 3.444086 5.843742 4.057000 2.707984 3.944534 4.639801 3.718915 3.228771 3.247046 4.547213 5.352745 3.913320 0.000000 8.618182 2.770268 5.931568 6.218398 7.193423 4.744753 7.591939 8.398935 3.467540 2.189288 3.915414 1.094181 3.436675 2.173343 2.559265 6.443408 5.513045 7.287515 7.447424 4.788453 5.108196 7.629293 8.067340 9.335229 8.450626 5.010793 0.000000 7.014061 5.325577 4.932258 5.195818 6.268422 4.745992 5.849210 6.806123 3.453312 3.917806 2.180860 3.443416 1.095241 2.179438 6.200453 6.083811 4.424564 6.393606 7.076358 5.547295 5.211613 5.258715 6.414739 7.863569 6.329987 2.532813 4.341958 0.000000 8.679329 4.657906 6.218963 6.443553 7.613126 5.468834 7.484975 8.499043 3.943923 3.435693 3.439056 2.173247 2.180476 1.095906 4.941022 7.025938 5.569801 7.715865 8.175841 5.926924 5.904494 7.174940 7.953926 9.537515 8.251839 4.358924 2.491926 2.517518 0.000000 8.491152 2.048190 6.023360 6.380781 6.752329 4.626414 7.913799 8.213550 4.442314 3.336307 5.718175 3.951590 6.109490 5.360261 1.100115 6.043995 6.170733 6.827903 6.467105 3.954796 4.742866 8.397968 8.379284 8.860057 8.685064 6.588761 3.653024 7.196638 6.038394 0.000000 8.988722 2.132542 6.242044 6.756739 7.163345 4.794945 8.264915 8.596620 4.118060 2.789588 5.128028 2.864541 5.180456 4.213879 1.107498 6.710536 6.374101 7.107260 7.152874 4.514549 4.831076 8.523059 8.822829 9.349862 8.849892 6.122973 2.347183 6.207756 4.726723 1.804537 0.000000 8.544519 2.133615 6.069253 6.178163 7.120552 4.777805 7.683467 8.451044 4.095995 2.776989 5.111360 2.863589 5.172082 4.212412 1.107538 5.981037 5.666229 7.341781 7.010234 4.273135 5.192154 8.052323 8.036428 9.261319 8.804170 6.103959 2.361532 6.201570 4.731713 1.805176 1.808978 0.000000 1.1363921 0.3077415 0.2665482 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= 182 182 182 182 182 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 7750 NPrTT= 39147 LenC2= 7113 LenP2D= 23652. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 6.79D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 180 180 181 181 181 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -671.528446390095 -671.597798417322 -0.069352027226 -671.721502034994 -0.123703617672 -671.729366325293 -0.007864290299 -671.740562225501 -0.011195900208 -671.741132068583 -0.000569843083 -671.741154293234 -0.000022224650 -671.741160119581 -0.000005826348 -671.741211983303 -0.000051863721 -671.741211830263 0.000000153040 -671.741212243482 -0.000000413219 -671.741212296081 -0.000000052599 -671.741212303683 -0.000000007602 -671.741212303966 -0.000000000283 -671.741212304015 -0.000000000050 -671.741212304010 0.000000000006 -671.741212304 16 6.688866327552e+02 -3.580116447205e+03 1.232604002111e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136820. IVT= 122390 IEndB= 122390 NGot= 939524096 MDV= 794552997 LenX= 794552997 LenY= 794518700 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.13656063e+00 -4.22070967e-01 -2.64098725e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014560430 -0.008821241 0.009952003 0.002654955 -0.009271904 -0.000846963 0.000340988 -0.014870387 -0.001275451 -0.005003408 0.012838680 -0.001184818 -0.001319120 0.012364651 -0.005186461 0.007154738 0.000662338 -0.004227926 -0.002383247 -0.003618645 0.008771729 0.004895169 -0.007835365 -0.005076102 -0.002993813 -0.002839379 0.000094862 0.011538798 0.001560988 -0.005440450 0.006170944 0.007116460 -0.003896395 -0.004804036 -0.000826913 0.002370035 0.002777015 0.010027094 -0.001955379 -0.009802821 0.004510266 0.003729478 0.009968388 -0.007720148 -0.003562426 0.001567441 -0.004475121 -0.001562497 0.003306589 -0.001297787 -0.001532158 -0.000165879 0.000305774 0.001728530 -0.000904295 -0.003056374 0.003268757 0.001878865 0.003166673 0.000827565 0.002902925 0.000359744 0.003552421 -0.004853395 0.004727236 -0.000104552 -0.006356988 0.003741732 0.001851099 -0.001412191 0.001230699 -0.007272473 -0.001947513 0.003141544 -0.005631763 0.002095622 -0.000805055 -0.000108548 -0.005466816 -0.003360078 0.002599473 -0.000431367 0.005684994 -0.000418692 -0.003602636 0.002411865 0.001255492 -0.006383015 -0.004457761 0.003151483 -0.008972964 -0.000789167 -0.001725572 -0.005009362 0.000194586 0.007855697 0.014870387 0.005339050 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -671.749149854174 -671.749261610050 -0.000111755876 -671.749261716597 -0.000000106546 -671.749257014723 0.000004701874 -671.749256932872 0.000000081851 -671.749257276762 -0.000000343890 -671.749257328667 -0.000000051905 -671.749257339462 -0.000000010795 -671.749257339830 -0.000000000368 -671.749257339866 -0.000000000036 -671.749257339871 -0.000000000004 -671.749257340 11 6.684017790231e+02 -3.552146908820e+03 1.218870499868e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136820. IVT= 122390 IEndB= 122390 NGot= 939524096 MDV= 794552997 LenX= 794552997 LenY= 794518700 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= 17020 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 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 -18.792427 -18.752648 -13.990437 -9.960367 -9.952537 -9.934205 -9.933394 -9.919047 -9.918156 -9.914079 -9.907736 -9.903757 -9.903451 -9.895853 -9.895246 -0.966774 -0.925804 -0.837341 -0.770672 -0.698736 -0.692688 -0.675648 -0.645389 -0.625712 -0.581362 -0.579698 -0.536591 -0.522450 -0.496663 -0.474794 -0.444950 -0.429914 -0.421483 -0.414876 -0.413136 -0.410688 -0.405804 -0.390552 -0.383900 -0.367780 -0.359929 -0.349195 -0.347203 -0.339353 -0.321313 -0.317451 -0.309849 -0.305156 -0.297971 -0.276538 -0.274167 -0.251027 -0.217482 -0.197586 -0.189938 -0.166239 -0.033350 -0.022177 0.039770 0.057902 0.086189 0.089487 0.101609 0.103452 0.104865 0.110407 0.126876 0.130359 0.135228 0.142845 0.148751 0.152939 0.157461 0.164393 0.165746 0.168425 0.176385 0.181666 0.183533 0.189754 0.198013 0.204752 0.209155 0.213222 0.222940 0.227622 0.230800 0.242418 0.251409 0.259884 0.277059 0.283956 0.296764 0.300066 0.307631 0.316644 0.321951 0.327359 0.334240 0.343862 0.361330 0.363621 0.369565 0.374057 0.377699 0.383382 0.390627 0.398921 0.403376 0.410406 0.421407 0.425859 0.434167 0.446208 0.468113 0.470000 0.483489 0.501925 0.505070 0.524691 0.556324 0.592612 0.600348 0.615196 0.636762 0.647075 0.675239 0.710846 0.727503 0.743615 0.765336 0.790320 0.814788 0.851820 0.859740 0.888172 0.901324 0.904495 0.923639 0.926211 0.946735 0.952755 0.985222 1.003107 1.011307 1.017920 1.035969 1.049304 1.056364 1.064416 1.073386 1.111486 1.116708 1.121686 1.148325 1.156039 1.182985 1.187514 1.207117 1.227268 1.264397 1.298175 1.338352 1.391270 1.481225 1.499176 1.546547 1.714943 1.784825 22.317832 22.485918 22.512124 22.543181 22.558695 22.589086 22.599680 22.651603 22.653551 22.680665 22.714685 22.791493 31.543570 41.529710 41.558923 29.116561 29.118354 22.049340 15.955754 15.958332 15.958453 15.958544 15.957172 15.957491 15.957283 15.954193 15.955269 15.955270 15.955637 15.954626 2.533347 2.390379 1.817445 1.554436 1.561956 1.509842 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|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 1.13243 0.85935 0.95000 0.90156 1.13104 1.29126 0.97795 0.36752 0.44356 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0291 -1.0655 -0.1964 3.2170 -89.4903 -83.3204 -89.2812 5.2306 -7.6794 1.1293 -2.1263 4.0436 -1.9173 5.2306 -7.6794 1.1293 -141.1325 3.5775 -5.2035 -22.9845 -22.8285 -20.1471 14.5736 -3.2077 1.2078 6.3118 -4238.7044 -944.0140 -364.7159 -16.5020 -178.3217 -44.4567 -44.7688 29.4839 -28.9832 -756.0743 -733.5449 -249.2041 2.8973 -6.9261 -11.3525 0 -671.7492573 7.808E-9 1.593E-5 -1.5808462,3.0062875,-1.4254413,3.8888594,-5.7094826,0.8396424 C01 [X(C12H17N1O2)] -1.1917483 -0.4191888 -0.0772861 @ 0.000040076 -0.000017746 0.000016650 0.000002934 -0.000056199 0.000032230 0.000004982 -0.000010852 0.000004121 0.000004655 0.000003886 0.000006259 -0.000009540 0.000006490 0.000000712 -0.000004255 -0.000009052 -0.000014127 -0.000026318 0.000012889 0.000003508 -0.000014840 0.000000214 -0.000033832 -0.000018002 -0.000039726 0.000002579 0.000026780 0.000063369 -0.000037211 -0.000019083 0.000056747 0.000013239 -0.000019138 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AuxInfo=1/0/N:15,13,14,11,12,4,5,7,8,6,9,10,3,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,11.3,12.3/rA:32OONCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s1s5;s6;s2s9;s9;s10;s11;s12s13;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000207116 EM64L-G09RevD.01 9-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H17NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.13389999999993 0 1 AuxInfo=1/0/N:15,13,14,11,12,4,5,7,8,6,9,10,3,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,11.3,12.3/rA:32OONCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s1s5;s6;s2s9;s9;s10;s11;s12s13;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26402.inp" -scrdir="/scratch/" chk=000207116-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 000207116 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000151 0.000041 0.022496 0.007315 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.985627e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 993.1253855683 184 428 184 56 56 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 32 32 32 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 0 190.13389999999993 AuxInfo=1/0/N:15,13,14,11,12,4,5,7,8,6,9,10,3,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,11.3,12.3/rA:32OONCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s1s5;s6;s2s9;s9;s10;s11;s12s13;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.876710 0.000000 2.906684 4.207439 0.000000 2.484761 4.667415 1.486891 0.000000 2.484910 5.153587 1.484528 2.437119 0.000000 4.308613 2.791599 1.482808 2.466749 2.467125 0.000000 1.473606 6.188861 2.476051 1.536202 2.869133 3.814238 0.000000 1.472613 6.559025 2.473370 2.867382 1.537519 3.814047 2.406517 0.000000 5.310317 2.394747 2.508731 3.134373 3.806214 1.525232 4.461875 4.950089 0.000000 6.564764 1.410415 3.801726 4.255631 5.012708 2.556604 5.685287 6.264641 1.425082 0.000000 5.394867 3.688015 2.901091 3.405667 4.269018 2.566288 4.385024 5.074662 1.411693 2.433317 0.000000 7.649274 2.491754 4.957858 5.289365 6.264233 3.865117 6.616564 7.408755 2.473141 1.415677 2.821266 0.000000 6.666580 4.230725 4.301902 4.630521 5.682212 3.871344 5.533672 6.427012 2.465651 2.822585 1.414798 2.449490 0.000000 7.687160 3.763122 5.152346 5.439103 6.538085 4.372987 6.545974 7.471715 2.848031 2.445013 2.441834 1.414205 1.410887 0.000000 8.266899 1.463730 5.660038 6.014009 6.582341 4.253552 7.544360 7.999682 3.736539 2.459496 4.891916 2.878245 5.127106 4.291977 0.000000 2.773125 4.595781 2.157919 1.119523 2.738726 2.769065 2.178890 3.304795 3.627649 4.501662 4.215915 5.633954 5.409040 6.015303 5.843537 0.000000 3.434424 4.396309 2.122170 1.105416 3.392838 2.679437 2.174076 3.857588 2.770779 3.767341 2.852916 4.589046 3.871703 4.626959 5.655300 1.798734 0.000000 3.433033 5.259224 2.121418 3.394723 1.106951 2.684776 3.859248 2.172204 3.972668 5.137458 4.430391 6.373216 5.813007 6.651419 6.668103 3.752790 4.223888 0.000000 2.769724 5.126086 2.164803 2.747170 1.119738 2.781292 3.307668 2.175276 4.261969 5.270628 4.984154 6.614698 6.387145 7.084657 6.468752 2.572815 3.759141 1.801296 0.000000 4.581145 2.412316 2.165889 2.683464 2.890794 1.115603 4.145392 4.281378 2.164817 2.688163 3.415377 4.079940 4.595389 4.853640 3.778006 2.517589 2.926800 3.256968 2.761873 0.000000 4.809931 3.068947 2.103774 3.391858 2.546684 1.109010 4.574013 3.995156 2.154707 3.003988 3.111649 4.287586 4.362593 4.831513 4.462921 3.677889 3.731681 2.292113 2.881290 1.774701 0.000000 2.123126 6.533618 2.752675 2.176734 3.285419 4.107217 1.111846 2.683432 4.506057 5.814676 4.088500 6.595553 5.129660 6.298370 7.910115 3.099210 2.485156 4.080360 3.998904 4.678729 4.797632 0.000000 2.062324 6.759495 3.441201 2.191621 3.850781 4.645832 1.102535 3.333311 5.191615 6.289955 5.115905 7.147017 6.134789 7.073717 8.027329 2.486555 2.561541 4.891482 4.092621 4.807370 5.501501 1.809908 0.000000 2.062277 7.332954 3.438704 3.850876 2.192418 4.646530 3.334183 1.102713 5.900150 7.169762 6.109058 8.371111 7.476122 8.497949 8.749578 4.092478 4.891039 2.557614 2.480119 5.008406 4.668762 3.669776 4.113035 0.000000 2.122487 6.890947 2.745692 3.278884 2.176667 4.102510 2.681228 1.111804 4.998788 6.393631 4.836007 7.407484 6.104015 7.277534 8.353622 3.992403 4.074411 2.481293 3.095900 4.799089 4.227651 2.476087 3.668276 1.810885 0.000000 4.668519 4.540733 2.508147 3.065847 3.761609 2.735977 3.724134 4.305569 2.147366 3.414913 1.095622 3.916616 2.193300 3.444086 5.843741 4.057001 2.707985 3.944534 4.639801 3.718914 3.228771 3.247046 4.547212 5.352745 3.913320 0.000000 8.618182 2.770268 5.931567 6.218398 7.193422 4.744753 7.591938 8.398935 3.467540 2.189288 3.915414 1.094181 3.436675 2.173343 2.559265 6.443408 5.513044 7.287515 7.447423 4.788453 5.108195 7.629293 8.067339 9.335229 8.450625 5.010793 0.000000 7.014062 5.325577 4.932258 5.195819 6.268422 4.745993 5.849210 6.806124 3.453313 3.917806 2.180860 3.443417 1.095242 2.179438 6.200453 6.083811 4.424565 6.393606 7.076358 5.547295 5.211613 5.258715 6.414739 7.863569 6.329988 2.532814 4.341958 0.000000 8.679330 4.657907 6.218963 6.443554 7.613126 5.468834 7.484975 8.499043 3.943923 3.435694 3.439056 2.173247 2.180476 1.095906 4.941022 7.025938 5.569801 7.715866 8.175841 5.926924 5.904494 7.174940 7.953926 9.537516 8.251839 4.358925 2.491927 2.517518 0.000000 8.491152 2.048190 6.023360 6.380782 6.752330 4.626415 7.913800 8.213550 4.442314 3.336307 5.718176 3.951590 6.109490 5.360261 1.100116 6.043996 6.170734 6.827903 6.467105 3.954797 4.742866 8.397968 8.379284 8.860058 8.685064 6.588762 3.653024 7.196639 6.038394 0.000000 8.988722 2.132542 6.242044 6.756739 7.163345 4.794945 8.264914 8.596619 4.118060 2.789587 5.128027 2.864540 5.180455 4.213879 1.107498 6.710536 6.374101 7.107260 7.152873 4.514549 4.831075 8.523059 8.822828 9.349862 8.849892 6.122972 2.347183 6.207756 4.726723 1.804536 0.000000 8.544519 2.133614 6.069253 6.178164 7.120552 4.777805 7.683467 8.451044 4.095995 2.776990 5.111360 2.863589 5.172081 4.212412 1.107538 5.981037 5.666229 7.341781 7.010234 4.273136 5.192153 8.052323 8.036427 9.261319 8.804171 6.103959 2.361532 6.201570 4.731714 1.805176 1.808978 0.000000 C12H17NO2 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 0 190.13389999999993 AuxInfo=1/0/N:15,13,14,11,12,4,5,7,8,6,9,10,3,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,11.3,12.3/rA:32OONCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s1s5;s6;s2s9;s9;s10;s11;s12s13;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1363922 0.3077415 0.2665482 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= 7750 NPrTT= 39147 LenC2= 7113 LenP2D= 23652. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 6.79D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 180 180 180 180 181 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -671.547424321963 -671.611108409330 -0.063684087367 -671.727157635661 -0.116049226331 -671.734289331987 -0.007131696326 -671.748525158829 -0.014235826842 -671.749164292927 -0.000639134098 -671.749190311136 -0.000026018209 -671.749198143403 -0.000007832267 -671.749241610171 -0.000043466768 -671.749241427374 0.000000182798 -671.749241800484 -0.000000373110 -671.749241830703 -0.000000030219 -671.749241838490 -0.000000007787 -671.749241838701 -0.000000000211 -671.749241838725 -0.000000000024 -671.749241838719 0.000000000007 -671.749241839 16 6.684018979429e+02 -3.552147206980e+03 1.218870681630e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137128. IVT= 122698 IEndB= 122698 NGot= 939524096 MDV= 794552689 LenX= 794552689 LenY= 794518392 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= 17020 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148023832. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 7.24D-15 1.01D-09 XBig12= 2.55D+02 9.69D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 7.24D-15 1.01D-09 XBig12= 7.15D+01 1.80D+00. 96 vectors produced by pass 2 Test12= 7.24D-15 1.01D-09 XBig12= 3.31D-01 5.84D-02. 96 vectors produced by pass 3 Test12= 7.24D-15 1.01D-09 XBig12= 1.11D-04 1.06D-03. 55 vectors produced by pass 4 Test12= 7.24D-15 1.01D-09 XBig12= 1.15D-08 1.01D-05. 4 vectors produced by pass 5 Test12= 7.24D-15 1.01D-09 XBig12= 6.88D-13 9.02D-08. 2 vectors produced by pass 6 Test12= 7.24D-15 1.01D-09 XBig12= 4.79D-16 3.05D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 445 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 170.759 -1.311 150.693 -11.112 -0.453 98.094 268.089 -5.224 286.487 -25.326 -5.904 160.254 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1753.500S Thu Nov 9 11:12:03 2017 -18.79243 -18.75264 -13.99042 -9.96036 -9.95254 -9.93421 -9.93339 -9.91904 -9.91816 -9.91408 -9.90773 -9.90376 -9.90345 -9.89585 -9.89525 -0.96677 -0.92580 -0.83734 -0.77067 -0.69874 -0.69269 -0.67565 -0.64539 -0.62571 -0.58136 -0.57970 -0.53659 -0.52245 -0.49666 -0.47479 -0.44495 -0.42991 -0.42148 -0.41488 -0.41314 -0.41069 -0.40580 -0.39055 -0.38390 -0.36778 -0.35993 -0.34919 -0.34720 -0.33935 -0.32131 -0.31745 -0.30985 -0.30516 -0.29797 -0.27654 -0.27417 -0.25102 -0.21748 -0.19758 -0.18994 -0.16622 -0.03335 -0.02217 0.03977 0.05790 0.08619 0.08949 0.10161 0.10346 0.10487 0.11041 0.12688 0.13036 0.13523 0.14284 0.14875 0.15293 0.15747 0.16439 0.16573 0.16843 0.17639 0.18166 0.18353 0.18975 0.19801 0.20475 0.20915 0.21322 0.22294 0.22761 0.23079 0.24242 0.25142 0.25988 0.27705 0.28396 0.29677 0.30006 0.30763 0.31665 0.32196 0.32737 0.33424 0.34386 0.36133 0.36363 0.36956 0.37405 0.37769 0.38338 0.39062 0.39892 0.40337 0.41040 0.42140 0.42585 0.43418 0.44621 0.46810 0.46999 0.48349 0.50194 0.50507 0.52469 0.55631 0.59261 0.60037 0.61519 0.63674 0.64707 0.67522 0.71084 0.72753 0.74361 0.76536 0.79032 0.81480 0.85182 0.85974 0.88818 0.90134 0.90449 0.92364 0.92622 0.94674 0.95276 0.98524 1.00309 1.01130 1.01792 1.03596 1.04931 1.05636 1.06442 1.07340 1.11149 1.11670 1.12168 1.14831 1.15603 1.18298 1.18753 1.20711 1.22727 1.26439 1.29817 1.33834 1.39127 1.48124 1.49919 1.54658 1.71493 1.78483 22.31784 22.48592 22.51212 22.54318 22.55870 22.58909 22.59968 22.65161 22.65356 22.68067 22.71469 22.79150 31.54359 41.52972 41.55892 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 O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.247393 -0.281828 -0.114151 -0.347537 -0.341912 -0.451527 -0.322375 -0.319361 0.299999 0.153084 -0.361763 -0.362635 -0.256110 -0.239267 -0.536083 0.197075 0.230315 0.210558 0.189214 0.227783 0.222697 0.190422 0.213905 0.212144 0.191058 0.273524 0.237285 0.225150 0.223152 0.242826 0.221080 0.220669 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 O O N C C C C C C C C C C C C -0.247393 -0.281828 -0.114151 0.079853 0.057860 -0.001047 0.081952 0.083842 0.299999 0.153084 -0.088239 -0.125350 -0.030960 -0.016115 0.148492 0.00000 -1.21777892e+00 -3.41469472e-01 -4.79316526e-02 1.70759333e+02 -1.31098101e+00 1.50693303e+02 -1.11116871e+01 -4.53384611e-01 9.80943151e+01 -12.9336 -0.0005 0.0007 0.0007 0.8956 4.8998 26.5440 51.9713 66.0060 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.2908 51.9563 65.9886 100.3307 153.6045 156.7012 191.6650 229.2993 246.1295 285.6951 286.4825 296.9063 313.1104 397.9624 429.8684 447.2687 466.7390 487.0555 536.7100 557.2670 592.1750 609.0880 713.1980 747.0371 761.1855 773.0277 802.7257 816.5918 841.3436 851.8121 894.6104 943.0242 976.3077 988.8422 997.8634 1001.1390 1028.7336 1038.6805 1053.0110 1081.8245 1089.8661 1106.8197 1112.1010 1131.2784 1145.8768 1148.8001 1167.6868 1187.0027 1191.2252 1219.4076 1225.2300 1257.5850 1271.1642 1284.9839 1291.8321 1325.3298 1337.4681 1353.3244 1370.3071 1374.4900 1398.5174 1429.1880 1443.0550 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