Gaussian 09 GINC-KIMIK2072 CBGUSER 000282938 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 246.15409999999986 0 1 AuxInfo=1/0/N:19,18,10,15,16,17,6,7,9,8,14,13,11,12,5,3,4,2,1/E:(5,6)(13,14)(16,17)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:34OOO1O1NCCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s8;s8;s3s5;s4s5;s1s9;s2s13;s10s14;s11;s12s16;s1;s2;s6;s6;s7;s7;s9;s10;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16731.inp" -scrdir="/scratch/" chk=000282938.chk nprocshared=4 mem=3GB #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 000282938 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 5 5 5 6 6 6 6 7 7 8 8 9 9 10 10 11 12 13 14 15 16 16 17 18 18 18 19 19 19 13 18 14 19 11 12 7 11 12 7 8 20 21 22 23 9 10 13 24 15 25 16 17 14 15 26 17 27 28 29 30 31 32 33 34 1.3855 1.454 1.3933 1.455 1.1999 1.2014 1.4809 1.4411 1.4367 1.5373 1.503 1.1143 1.1106 1.1166 1.1147 1.4013 1.4049 1.4008 1.0893 1.3955 1.0884 1.5181 1.5192 1.4121 1.3996 1.0898 1.3371 1.0793 1.0793 1.0931 1.0967 1.0951 1.0952 1.0949 1.0932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 14 7 7 11 7 7 7 8 8 20 5 5 5 6 6 22 6 6 9 8 8 13 8 8 15 3 3 5 4 4 5 1 1 9 2 2 13 10 10 14 11 11 17 12 12 16 1 1 1 29 29 30 2 2 2 32 32 33 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 18 19 11 12 12 8 20 21 20 21 21 6 22 23 22 23 23 9 10 10 13 24 24 15 25 25 5 16 16 5 17 17 9 14 14 13 15 15 14 26 26 17 27 27 16 28 28 29 30 31 30 31 31 32 33 34 33 34 34 115.1829 113.0652 123.8674 124.6855 110.7609 112.4569 109.3994 109.0267 110.7819 110.0656 104.8181 112.0693 107.9875 108.2809 110.8066 109.7099 107.8555 119.8259 120.1567 120.0154 119.6653 121.3855 118.9471 120.5089 120.0161 119.4748 125.065 130.2014 104.7076 125.5595 129.6798 104.7576 115.5825 124.169 120.0713 122.4496 117.407 120.0222 119.6887 121.1713 119.1399 109.8311 120.0619 130.1067 109.861 120.0531 130.0859 108.7276 111.3305 102.1508 111.1146 111.4682 111.6957 110.3814 102.2578 109.5107 111.7266 111.3139 111.2887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 13 13 13 19 19 14 14 14 11 11 11 12 12 12 7 7 12 12 7 7 11 11 8 8 8 20 20 20 21 21 21 7 7 20 20 21 21 6 6 10 10 6 6 9 9 8 8 24 24 8 8 25 25 3 3 5 5 4 4 5 5 1 1 9 9 2 2 13 13 11 11 27 27 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 13 13 18 18 18 14 14 19 19 19 7 7 7 7 7 7 11 11 11 11 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 17 17 17 17 9 14 29 30 31 13 15 32 33 34 6 22 23 6 22 23 3 16 3 16 4 17 4 17 5 22 23 5 22 23 5 22 23 9 10 9 10 9 10 13 24 13 24 15 25 15 25 1 14 1 14 14 26 14 26 17 27 17 27 16 28 16 28 2 15 2 15 10 26 10 26 12 28 12 28 -129.1244 55.7274 72.0765 -50.6569 -169.9999 73.6032 -110.4022 -57.5025 -176.504 65.3867 112.5891 -9.7298 -126.2662 -57.0306 -179.3496 64.114 8.063 -173.6347 178.9461 -2.7515 -6.8966 173.6886 -177.6898 2.8954 -63.7525 56.947 175.9303 59.7922 -179.5083 -60.5249 173.8872 -65.4133 53.57 104.8892 -74.6001 -17.8816 162.6292 -133.3393 47.1714 179.6685 0.1962 -0.8415 179.6862 -179.0201 0.8244 1.4916 -178.6639 -176.081 -0.7192 3.4043 178.7661 -0.5557 179.5655 179.599 -0.2797 179.6706 -0.1345 1.4899 -178.3152 178.6985 -1.2739 -1.9201 178.1076 -7.5105 176.5965 177.5469 1.6539 -177.1075 2.7738 -1.0111 178.8701 0.263 -179.7682 -179.9574 0.0113 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 179 204 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 34 34 34 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= 53745 LenC2= 9421 LenP2D= 30834. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 4.65D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00066 0.00294 0.00450 0.00618 0.00728 0.00878 0.01010 0.01083 0.01215 0.01525 0.01623 0.01964 0.02024 0.02057 0.02084 0.02096 0.02104 0.02123 0.02153 0.02710 0.03528 0.04049 0.04332 0.04547 0.04815 0.05285 0.05487 0.09390 0.09478 0.10046 0.10074 0.10637 0.10652 0.12852 0.12883 0.15273 0.15881 0.15938 0.15990 0.15999 0.16002 0.16006 0.16059 0.16150 0.16242 0.17000 0.21591 0.21909 0.22246 0.22657 0.23112 0.23215 0.24035 0.24226 0.24792 0.24965 0.24974 0.25018 0.25304 0.25893 0.29244 0.29417 0.29792 0.31895 0.32048 0.32174 0.32270 0.32521 0.32855 0.34091 0.34230 0.34290 0.34297 0.34326 0.34456 0.34688 0.34813 0.34871 0.35007 0.35624 0.36083 0.36728 0.38397 0.38710 0.39310 0.41589 0.42973 0.44446 0.45281 0.45535 0.46024 0.48419 0.50481 0.55338 0.78944 1.04579 RFO step: Lambda=-4.31997149D-08. 1 2 3 0.00191250 0.00000181 0.00000000 0.00000102 0.00000012 0.00000012 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 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 2.67644 2.79951 2.67534 2.80064 2.37102 2.37653 2.77980 2.68912 2.67678 2.93909 2.87416 2.08661 2.09234 2.08715 2.08938 2.67605 2.68168 2.66719 2.07151 2.66540 2.07234 2.85242 2.85369 2.69135 2.66763 2.06882 2.57118 2.05996 2.06004 2.09186 2.08794 2.08002 2.08807 2.08001 2.09107 1.99896 1.99909 2.17294 2.18626 1.92381 1.97889 1.89302 1.85998 1.93062 1.92717 1.86964 1.97386 1.85130 1.89880 1.93285 1.90814 1.89677 2.10268 2.11247 2.06748 2.11527 2.11012 2.05779 2.10749 2.09101 2.08458 2.19246 2.23867 1.85192 2.19406 2.23477 1.85434 2.06078 2.13097 2.09061 2.13496 2.06648 2.08108 2.10327 2.11963 2.06022 1.89713 2.12553 2.26049 1.89756 2.12566 2.25997 1.91991 1.93910 1.84013 1.91454 1.91820 1.93088 1.93800 1.83990 1.92039 1.93090 1.91545 1.91808 -2.07009 1.11533 1.12244 -1.00098 -3.09345 1.11950 -2.06164 -1.00853 -3.10029 1.11562 1.97983 -0.14200 -2.17963 -1.14003 3.02133 0.98369 0.04110 -3.11742 -3.11940 0.00527 -0.02803 3.11932 3.13265 -0.00319 -1.03074 1.04450 3.13398 1.12096 -3.08699 -0.99751 3.12870 -1.07925 1.01023 1.75189 -1.35346 -0.37901 2.79882 -2.44557 0.73226 -3.11353 0.02725 -0.00726 3.13353 3.13515 -0.02126 0.02908 -3.12732 -3.13172 -0.03290 0.01066 3.10947 -0.01051 3.11852 -3.13734 -0.00831 3.11856 -0.01627 -0.00551 -3.14033 -3.13607 0.00308 -0.00041 3.13874 -0.03318 -3.13491 -3.13022 0.05124 -3.13320 0.02053 -0.02991 3.12383 0.00361 -3.13529 3.13774 -0.00116 0.00000 0.00002 0.00003 0.00002 0.00000 -0.00002 -0.00002 -0.00001 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00004 0.00002 -0.00003 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 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 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00004 -0.00004 0.00000 -0.00005 0.00004 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 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 0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00013 0.00014 0.00028 0.00010 -0.00005 -0.00004 -0.00010 -0.00004 0.00008 0.00006 0.00005 -0.00002 0.00002 -0.00001 -0.00001 0.00008 -0.00001 0.00001 0.00000 0.00009 0.00000 0.00008 0.00001 0.00001 -0.00008 0.00000 0.00001 0.00003 0.00002 0.00002 -0.00002 0.00000 0.00005 0.00000 0.00003 0.00023 -0.00050 0.00013 -0.00018 0.00005 0.00018 -0.00001 -0.00010 -0.00007 -0.00003 0.00003 0.00007 0.00006 0.00001 0.00002 -0.00015 0.00000 -0.00008 0.00003 0.00006 -0.00001 -0.00008 0.00009 -0.00002 0.00002 0.00000 0.00003 0.00002 -0.00005 -0.00010 0.00013 -0.00003 0.00010 -0.00001 -0.00010 -0.00041 0.00024 0.00018 -0.00009 -0.00002 0.00011 0.00003 0.00010 -0.00013 0.00000 0.00016 -0.00016 0.00000 -0.00009 -0.00010 0.00003 0.00001 0.00015 -0.00010 0.00003 0.00008 -0.00001 -0.00002 0.00002 -0.00098 -0.00053 -0.00057 -0.00054 -0.00062 0.00201 0.00232 -0.00143 -0.00138 -0.00147 0.00019 0.00009 0.00005 -0.00047 -0.00057 -0.00061 -0.00061 -0.00053 -0.00004 0.00004 0.00032 0.00050 -0.00026 -0.00008 0.00041 0.00055 0.00046 0.00043 0.00057 0.00048 0.00041 0.00055 0.00046 0.00209 0.00174 0.00202 0.00168 0.00206 0.00171 -0.00044 -0.00031 -0.00010 0.00002 0.00033 0.00029 0.00000 -0.00004 0.00065 0.00021 0.00053 0.00009 0.00001 0.00006 0.00005 0.00009 0.00010 -0.00001 0.00002 -0.00009 0.00028 0.00028 0.00010 0.00009 -0.00033 -0.00065 0.00013 -0.00019 -0.00021 -0.00025 0.00009 0.00004 -0.00007 -0.00007 0.00005 0.00006 0.00005 0.00002 -0.00004 0.00001 0.00002 0.00000 0.00000 -0.00002 0.00004 -0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00004 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00010 0.00005 0.00003 -0.00005 0.00001 0.00001 -0.00002 0.00002 0.00002 0.00000 -0.00003 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00003 0.00000 -0.00003 0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00003 -0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00007 -0.00011 0.00005 -0.00003 0.00006 -0.00003 -0.00001 -0.00001 0.00002 0.00001 -0.00004 0.00003 0.00000 -0.00002 0.00002 0.00004 -0.00005 -0.00001 0.00000 0.00002 0.00000 -0.00006 -0.00001 0.00001 0.00001 0.00006 0.00000 0.00046 0.00029 -0.00088 -0.00088 -0.00085 0.00015 0.00005 -0.00025 -0.00022 -0.00021 -0.00040 -0.00039 -0.00041 -0.00003 -0.00003 -0.00004 0.00056 0.00038 0.00024 0.00005 -0.00003 -0.00017 0.00029 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0.00014 -0.00004 0.00017 -0.00013 -0.00005 -0.00044 0.00030 0.00015 -0.00010 -0.00003 0.00013 0.00004 0.00006 -0.00010 0.00000 0.00014 -0.00014 0.00004 -0.00013 -0.00011 0.00003 0.00003 0.00015 -0.00016 0.00002 0.00008 -0.00001 0.00004 0.00002 -0.00052 -0.00023 -0.00145 -0.00142 -0.00146 0.00216 0.00238 -0.00168 -0.00159 -0.00167 -0.00021 -0.00031 -0.00036 -0.00050 -0.00060 -0.00065 -0.00004 -0.00015 0.00020 0.00010 0.00029 0.00033 0.00003 0.00007 0.00039 0.00053 0.00046 0.00043 0.00057 0.00049 0.00037 0.00051 0.00043 0.00127 0.00086 0.00121 0.00080 0.00127 0.00086 -0.00037 -0.00021 0.00003 0.00018 0.00017 0.00031 -0.00023 -0.00009 0.00052 0.00024 0.00037 0.00009 0.00016 0.00023 0.00002 0.00009 -0.00036 -0.00021 -0.00025 -0.00010 -0.00019 -0.00001 -0.00023 -0.00005 -0.00036 -0.00059 -0.00008 -0.00030 -0.00009 -0.00016 0.00011 0.00004 0.00029 0.00010 0.00013 -0.00007 2.67636 2.79967 2.67558 2.80075 2.37100 2.37648 2.77970 2.68905 2.67690 2.93913 2.87419 2.08660 2.09235 2.08714 2.08938 2.67614 2.68165 2.66717 2.07152 2.66549 2.07235 2.85250 2.85367 2.69138 2.66753 2.06882 2.57119 2.05998 2.06006 2.09187 2.08792 2.08001 2.08812 2.08002 2.09110 1.99908 1.99864 2.17311 2.18604 1.92387 1.97908 1.89300 1.85990 1.93056 1.92714 1.86964 1.97392 1.85138 1.89880 1.93286 1.90799 1.89678 2.10263 2.11248 2.06754 2.11522 2.11006 2.05790 2.10749 2.09103 2.08458 2.19252 2.23866 1.85186 2.19396 2.23491 1.85430 2.06095 2.13085 2.09055 2.13451 2.06678 2.08123 2.10318 2.11960 2.06035 1.89717 2.12559 2.26039 1.89756 2.12580 2.25983 1.91995 1.93897 1.84003 1.91457 1.91823 1.93103 1.93784 1.83992 1.92048 1.93089 1.91549 1.91810 -2.07062 1.11509 1.12099 -1.00240 -3.09491 1.12166 -2.05926 -1.01020 -3.10189 1.11395 1.97962 -0.14231 -2.17999 -1.14053 3.02073 0.98304 0.04106 -3.11757 -3.11920 0.00536 -0.02774 3.11964 3.13268 -0.00312 -1.03035 1.04504 3.13443 1.12138 -3.08641 -0.99702 3.12907 -1.07873 1.01067 1.75316 -1.35260 -0.37780 2.79962 -2.44430 0.73312 -3.11390 0.02704 -0.00723 3.13371 3.13532 -0.02094 0.02886 -3.12741 -3.13120 -0.03267 0.01103 3.10956 -0.01035 3.11876 -3.13732 -0.00822 3.11820 -0.01647 -0.00576 -3.14043 -3.13626 0.00306 -0.00064 3.13869 -0.03354 -3.13550 -3.13029 0.05094 -3.13330 0.02037 -0.02980 3.12386 0.00390 -3.13520 3.13787 -0.00123 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000010 0.005993 0.001913 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.446292e-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 1 1 2 2 3 4 5 5 5 6 6 6 6 7 7 8 8 9 9 10 10 11 12 13 14 15 16 16 17 18 18 18 19 19 19 13 18 14 19 11 12 7 11 12 7 8 20 21 22 23 9 10 13 24 15 25 16 17 14 15 26 17 27 28 29 30 31 32 33 34 1.4163 1.4814 1.4157 1.482 1.2547 1.2576 1.471 1.423 1.4165 1.5553 1.5209 1.1042 1.1072 1.1045 1.1057 1.4161 1.4191 1.4114 1.0962 1.4105 1.0966 1.5094 1.5101 1.4242 1.4116 1.0948 1.3606 1.0901 1.0901 1.107 1.1049 1.1007 1.105 1.1007 1.1065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 14 7 7 11 7 7 7 8 8 20 5 5 5 6 6 22 6 6 9 8 8 13 8 8 15 3 3 5 4 4 5 1 1 9 2 2 13 10 10 14 11 11 17 12 12 16 1 1 1 29 29 30 2 2 2 32 32 33 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 18 19 11 12 12 8 20 21 20 21 21 6 22 23 22 23 23 9 10 10 13 24 24 15 25 25 5 16 16 5 17 17 9 14 14 13 15 15 14 26 26 17 27 27 16 28 28 29 30 31 30 31 31 32 33 34 33 34 34 114.5319 114.5396 124.5004 125.2635 110.2264 113.3821 108.4622 106.5692 110.6164 110.4188 107.1225 113.0937 106.0717 108.7932 110.7443 109.3284 108.6771 120.4746 121.0357 118.458 121.1959 120.9012 117.9029 120.7504 119.8063 119.4379 125.6185 128.2662 106.1071 125.7103 128.0429 106.2458 118.0738 122.0958 119.783 122.3239 118.4008 119.2371 120.5086 121.4456 118.042 108.6977 121.7841 129.5168 108.722 121.7913 129.4865 110.003 111.1022 105.4319 109.6953 109.9048 110.631 111.0394 105.4182 110.0305 110.6326 109.747 109.8979 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 13 13 13 19 19 14 14 14 11 11 11 12 12 12 7 7 12 12 7 7 11 11 8 8 8 20 20 20 21 21 21 7 7 20 20 21 21 6 6 10 10 6 6 9 9 8 8 24 24 8 8 25 25 3 3 5 5 4 4 5 5 1 1 9 9 2 2 13 13 11 11 27 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 13 13 18 18 18 14 14 19 19 19 7 7 7 7 7 7 11 11 11 11 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 17 17 17 9 14 29 30 31 13 15 32 33 34 6 22 23 6 22 23 3 16 3 16 4 17 4 17 5 22 23 5 22 23 5 22 23 9 10 9 10 9 10 13 24 13 24 15 25 15 25 1 14 1 14 14 26 14 26 17 27 17 27 16 28 16 28 2 15 2 15 10 26 10 26 12 28 12 -118.6076 63.9035 64.3109 -57.3518 -177.2414 64.1425 -118.1232 -57.7844 -177.6338 63.9204 113.4357 -8.1359 -124.8838 -65.3192 173.1092 56.3614 2.355 -178.6148 -178.7285 0.3017 -1.6058 178.7236 179.4878 -0.1828 -59.0571 59.8455 179.5637 64.2261 -176.8712 -57.153 179.2611 -61.8363 57.882 100.376 -77.5476 -21.7157 160.3606 -140.1206 41.9557 -178.3924 1.5614 -0.4159 179.5378 179.631 -1.2179 1.6664 -179.1825 -179.4342 -1.8853 0.6108 178.1597 -0.6021 178.6782 -179.7563 -0.4761 178.6802 -0.932 -0.3157 -179.9279 -179.6837 0.1762 -0.0233 179.8366 -1.9011 -179.6171 -179.3481 2.9358 -179.5194 1.1763 -1.7135 178.9822 0.2066 -179.6391 179.7793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 246.15409999999986 AuxInfo=1/0/N:19,18,10,15,16,17,6,7,9,8,14,13,11,12,5,3,4,2,1/E:(5,6)(13,14)(16,17)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:34OOO1O1NCCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s8;s8;s3s5;s4s5;s1s9;s2s13;s10s14;s11;s12s16;s1;s2;s6;s6;s7;s7;s9;s10;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.941885 0.000000 5.938461 6.032615 0.000000 5.637925 7.536220 4.623269 0.000000 5.413977 6.439761 2.345928 2.348428 0.000000 4.868636 5.696501 4.028122 3.194079 2.503401 0.000000 5.748758 6.435250 2.970101 2.990704 1.480905 1.537273 0.000000 3.651150 4.193654 3.911307 4.012709 3.040413 1.503030 2.527355 0.000000 2.357556 3.726701 4.430847 3.953428 3.478103 2.513537 3.486030 1.401306 0.000000 4.179218 3.668684 4.007877 5.299844 3.893783 2.520768 3.224129 1.404859 2.430399 0.000000 5.497335 6.177934 1.199867 3.522153 1.441133 3.599988 2.578485 3.649326 3.951776 4.161844 0.000000 5.343216 6.980845 3.517939 1.201385 1.436733 3.140934 2.584351 3.708513 3.690416 4.848311 2.368320 0.000000 1.385522 2.458938 4.982660 5.213399 4.573989 3.799210 4.682963 2.422594 1.400802 2.797422 4.691807 4.827191 0.000000 2.472106 1.393252 5.083210 6.269808 5.197404 4.304929 5.101311 2.801963 2.436913 2.416852 5.124717 5.766144 1.412086 0.000000 3.729793 2.386492 4.623960 6.301305 4.906168 3.806143 4.496218 2.431387 2.814495 1.395507 4.882524 5.769044 2.435294 1.399627 0.000000 5.525493 6.677835 2.468999 3.503190 2.343612 4.613079 3.780123 4.592365 4.457325 5.299523 1.518134 2.340154 5.076748 5.751996 5.843435 0.000000 5.442908 7.113537 3.502759 2.466194 2.341851 4.420917 3.782523 4.621198 4.331822 5.621388 2.338806 1.519227 5.151088 6.088151 6.285553 1.337146 0.000000 1.453982 2.972931 6.135846 6.462448 6.037750 5.959376 6.595744 4.697853 3.497575 5.037849 5.787469 5.977818 2.397526 3.031453 4.361140 5.599940 5.715119 0.000000 3.219294 1.454990 7.372924 8.315475 7.514262 6.451244 7.419127 4.986992 4.396387 4.566513 7.421212 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6.621403 6.980537 7.682807 8.487753 4.637201 5.968802 4.411125 8.024748 8.253342 3.979819 2.688094 3.204933 0.000000 3.923667 2.067687 8.149357 9.378275 8.433161 7.596623 8.506014 6.094685 5.418972 5.623769 8.247275 8.876468 4.067666 3.331257 4.329705 8.608949 8.969722 3.966512 1.100692 7.945034 8.014353 8.465019 9.546997 6.122877 6.459833 4.320435 8.780718 9.481180 4.921105 3.210842 4.285390 1.813724 0.000000 3.768190 2.131736 7.845902 8.672719 7.821420 6.505404 7.622184 5.084546 4.611088 4.598974 7.902174 8.324410 3.512064 2.749534 3.477398 8.483260 8.718562 4.433937 1.106549 6.844149 6.747747 7.623562 8.588155 5.376508 5.372277 3.554166 8.866176 9.315061 5.332132 3.976856 4.914120 1.808759 1.806941 0.000000 0.6211340 0.2371274 0.2182225 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= 215 216 216 216 216 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 53745 LenC2= 9405 LenP2D= 30705. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.04D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 216 216 216 216 216 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -896.619897147991 -896.720235658165 -0.100338510174 -896.836363452102 -0.116127793937 -896.247966680225 0.588396771876 -896.905456463393 -0.657489783167 -896.952333930046 -0.046877466653 -896.953474450786 -0.001140520741 -896.953553755315 -0.000079304528 -896.953577681014 -0.000023925700 -896.953763178981 -0.000185497967 -896.953763585494 -0.000000406513 -896.953763681898 -0.000000096404 -896.953763823520 -0.000000141622 -896.953763851921 -0.000000028402 -896.953763854268 -0.000000002346 -896.953763854499 -0.000000000231 -896.953763854516 -0.000000000017 -896.953763854505 0.000000000011 -896.953763855 18 8.936638906203e+02 -4.964175211943e+03 1.739174412659e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 402653184 MDV= 106986522 LenX= 106986522 LenY= 106937681 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.02716430e-01 -4.48117120e-01 -1.65106089e-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 33 34 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004806186 -0.000423763 0.009103037 -0.001998934 -0.005274766 -0.009102174 -0.030010210 0.026384499 -0.069374996 0.019188989 0.018792250 0.076570044 -0.005525748 -0.001273813 -0.000577077 0.003285453 0.005829933 0.014363803 0.012596103 0.003239568 -0.004238639 0.006693033 0.003476545 0.005556739 -0.000999641 0.004294866 -0.002465292 0.000651056 0.005382599 -0.003217202 0.033962968 -0.021703303 0.076916814 -0.020372864 -0.013011112 -0.085619164 0.005016665 0.006063958 0.005170058 0.005984436 0.002383061 -0.006598169 0.000397704 0.002217827 -0.003342925 -0.008398264 0.006096472 -0.019242900 0.005069595 0.004520124 0.020282357 -0.005341995 -0.007457388 0.007133865 -0.005957206 -0.007052525 -0.006342343 -0.001061573 0.000819628 -0.006262484 0.001898657 -0.000538884 -0.003864600 0.003325036 -0.005581751 0.005202277 -0.003931693 -0.002243725 -0.001694616 0.001252617 -0.001768327 0.002997564 0.001708604 0.005145506 -0.001492911 -0.002848797 -0.000336963 -0.002138389 0.000315122 -0.007275236 -0.004682783 0.002866124 -0.007657881 0.002888813 0.004939517 -0.005909455 -0.005504865 -0.001922122 -0.002016467 -0.003857391 -0.001604331 -0.008864367 -0.003186150 -0.001468497 -0.002052533 0.007472193 -0.008362025 -0.000887455 0.005119323 -0.004541592 0.006682878 0.004028182 0.085619164 0.017569226 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -896.970500120194 -896.970846182446 -0.000346062251 -896.970839605464 0.000006576982 -896.970847982960 -0.000008377497 -896.971011008728 -0.000163025768 -896.971008705956 0.000002302772 -896.971011803510 -0.000003097553 -896.971011763267 0.000000040242 -896.971011984133 -0.000000220865 -896.971011989971 -0.000000005838 -896.971011990211 -0.000000000240 -896.971011990302 -0.000000000091 -896.971011990293 0.000000000010 -896.971011990 13 8.927546445590e+02 -4.934914457933e+03 1.725091245455e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 402653184 MDV= 106986522 LenX= 106986522 LenY= 106937681 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.781011 -18.780284 -18.780185 -18.779638 -14.060075 -10.034396 -10.034118 -9.959828 -9.958662 -9.952545 -9.952008 -9.951135 -9.940685 -9.939478 -9.916828 -9.909838 -9.906870 -9.905657 -9.905169 -0.994912 -0.977416 -0.962697 -0.942784 -0.894870 -0.783948 -0.770873 -0.713396 -0.682802 -0.669755 -0.633435 -0.630404 -0.618648 -0.591178 -0.562160 -0.551860 -0.527677 -0.502937 -0.468888 -0.454470 -0.446643 -0.444954 -0.441096 -0.425795 -0.417777 -0.409456 -0.403851 -0.399178 -0.390445 -0.386542 -0.381757 -0.379133 -0.376606 -0.376076 -0.361785 -0.361400 -0.337314 -0.334733 -0.317087 -0.311547 -0.297022 -0.284179 -0.280596 -0.253258 -0.251763 -0.244040 -0.231288 -0.228018 -0.208578 -0.197841 -0.142268 -0.037740 -0.036411 -0.007905 0.002956 0.031365 0.056201 0.076157 0.081929 0.091896 0.099447 0.106317 0.108749 0.111292 0.123456 0.127819 0.132922 0.136232 0.137596 0.148468 0.153637 0.159884 0.162526 0.163132 0.165701 0.172503 0.178591 0.181624 0.190994 0.200988 0.206263 0.214026 0.224059 0.228365 0.235780 0.243454 0.245830 0.256404 0.259363 0.275940 0.285136 0.291384 0.295415 0.303071 0.307950 0.308549 0.318318 0.326504 0.329226 0.335861 0.339597 0.350677 0.353043 0.356956 0.365240 0.373803 0.383295 0.392624 0.395738 0.405905 0.416022 0.420525 0.435796 0.440571 0.442413 0.454176 0.457515 0.463039 0.471896 0.493322 0.499618 0.507927 0.521418 0.542713 0.555153 0.557237 0.573727 0.605162 0.619937 0.625918 0.633880 0.642239 0.647685 0.692381 0.704785 0.707391 0.755309 0.758948 0.768297 0.780908 0.793749 0.803382 0.817412 0.832646 0.838797 0.846597 0.860726 0.885534 0.889900 0.901096 0.921707 0.927662 0.947627 0.963588 0.979773 0.984725 1.000710 1.026825 1.035145 1.064148 1.072415 1.078278 1.105140 1.126859 1.131373 1.135090 1.140848 1.152900 1.156736 1.178626 1.191003 1.201950 1.214792 1.305427 1.333433 1.352174 1.451765 1.485517 1.664285 1.684597 1.725185 1.760648 22.270283 22.310792 22.425751 22.478175 22.512371 22.519070 22.537335 22.571561 22.595508 22.639856 22.657745 22.664634 22.705700 22.787191 31.493944 41.521096 41.529299 41.551093 41.567303 29.117559 29.117014 29.117581 29.117010 22.044078 15.957295 15.957231 15.955763 15.955763 15.953677 15.955438 15.958514 15.958535 15.958572 15.955699 15.956439 15.954209 15.954887 15.953455 2.398099 2.670176 2.434856 2.619294 2.185667 1.515515 1.606549 1.612450 1.660832 1.674017 1.633686 1.951341 1.620001 1.630605 1.510036 1.485303 1.558100 1.479373 1.527893 1.636219 1.292590 1.355455 1.483622 1.438144 1.434108 1.268011 1.421495 1.267198 2.213063 1.278937 1.220129 1.311372 1.224321 2.166042 1.570078 1.524959 1.248456 1.314097 1.380578 1.449601 1.758840 1.795020 1.606808 1.991535 2.332381 1.937187 2.373739 1.671782 1.991877 1.747166 1.925049 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6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 1.13234 0.85941 0.94076 0.91705 1.34034 0.95149 1.13256 0.47689 0.16649 0.38866 1.13234 0.85941 0.94077 0.91661 0.99632 1.29590 1.13220 0.20752 0.44986 0.37004 1.13256 0.85910 0.98251 0.85167 0.99210 1.27823 1.09037 0.33715 0.40108 0.26336 1.13256 0.85911 0.98058 0.85515 1.01546 1.29723 1.05006 0.35715 0.41887 0.23435 1.15922 0.83097 0.82570 0.70322 1.11912 0.98074 0.98516 0.39174 0.12759 0.08719 1.17424 0.81417 0.72057 0.70784 0.85484 0.92254 0.90514 0.08381 0.21707 0.18397 1.17432 0.81423 0.73480 0.63626 0.92539 0.75226 0.95609 0.15047 0.06844 0.15267 1.17439 0.81401 0.75462 0.38941 0.87091 0.86964 0.84248 -0.07152 -0.13843 -0.06016 1.17436 0.81395 0.74832 0.57818 0.87688 0.88540 0.86310 0.20311 0.15775 0.24812 1.17437 0.81406 0.74902 0.56111 0.87956 0.89207 0.84575 0.10884 0.21883 0.15278 1.17458 0.81413 0.79970 0.22745 0.75208 0.89219 0.83506 0.14741 0.09883 0.06632 1.17456 0.81413 0.79806 0.23991 0.74855 0.88873 0.84671 0.15451 0.08823 0.06607 1.17442 0.81392 0.76579 0.33931 0.90554 0.78785 0.84507 0.01694 0.03885 0.08749 1.17442 0.81395 0.76449 0.35661 0.78465 0.87756 0.87802 0.04689 0.01867 0.10555 1.17438 0.81403 0.75138 0.55271 0.89909 0.86384 0.85593 0.10221 0.11503 0.20751 1.17445 0.81411 0.76456 0.54246 0.76129 0.89970 0.93054 0.18942 0.12140 0.05406 1.17445 0.81410 0.76447 0.54303 0.77044 0.90807 0.91331 0.20453 0.13799 0.02034 1.17438 0.81431 0.74647 0.69609 0.97015 0.77124 0.88448 0.20578 0.10606 0.16110 1.17438 0.81432 0.74656 0.69616 0.82325 0.96826 0.83444 0.12881 0.20979 0.13458 0.51115 0.23069 0.51092 0.26869 0.50882 0.24266 0.51174 0.24597 0.51120 0.22610 0.51575 0.25306 0.51136 0.24007 0.50686 0.21894 0.50688 0.21887 0.51283 0.26862 0.50942 0.23536 0.51414 0.25636 0.50971 0.23706 0.51415 0.25657 0.51274 0.26436 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 O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.305993 -0.300974 -0.188141 -0.200505 -0.210656 -0.584186 -0.364939 0.554654 -0.549182 -0.396393 0.192252 0.180539 0.224816 0.179188 -0.336103 -0.251987 -0.250736 -0.530064 -0.530552 0.258165 0.220391 0.248514 0.242290 0.262703 0.231192 0.248570 0.274199 0.274252 0.218557 0.255227 0.229504 0.253228 0.229276 0.222894 0.00000 -1.20975692e-01 -4.83423588e-01 -4.85840811e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3075 -1.2287 -0.1235 1.2726 -103.0434 -92.5619 -126.9835 -1.6578 -6.3255 1.3151 4.4862 14.9677 -19.4539 -1.6578 -6.3255 1.3151 -60.6100 -23.7299 11.5799 17.7892 -27.1899 -8.1670 -16.9239 -4.4432 -9.0938 9.8569 -4344.0364 -1322.9002 -997.6355 -108.7073 -64.7780 -89.8571 24.5352 131.3121 68.6776 -897.6576 -1034.8555 -372.9569 2.2593 41.2616 -75.5542 0 -896.971012 5.438E-9 1.831E-5 3.3354034,11.1280854,-14.4634888,-1.2325474,-4.7028388,0.9777649 C01 [X(C14H15N1O4)] -0.1209757 -0.4834236 -0.0485841 @ -0.000046788 0.000025503 0.000019973 0.000004512 -0.000080766 -0.000008321 -0.000003104 -0.000010133 -0.000011206 -0.000001004 0.000015254 -0.000024388 -0.000007491 0.000020052 -0.000057263 -0.000002257 0.000005338 -0.000010595 0.000010895 -0.000018304 -0.000006209 -0.000001458 0.000017682 -0.000021547 -0.000013004 -0.000021221 -0.000001165 0.000012526 0.000003931 0.000012538 -0.000006438 0.000020819 0.000009424 0.000003327 -0.000014599 0.000048187 0.000048181 -0.000011123 0.000018418 0.000012000 0.000067439 -0.000013662 -0.000028430 -0.000020248 0.000010544 -0.000008274 -0.000009010 0.000002555 0.000014408 0.000017527 0.000001531 0.000010252 -0.000030563 -0.000004687 -0.000015298 0.000021594 0.000021885 0.000000004 0.000007015 -0.000007524 -0.000001339 0.000003635 -0.000013680 -0.000001962 0.000001103 -0.000007479 -0.000006243 0.000002317 -0.000007944 0.000006939 0.000009040 0.000001522 -0.000004070 -0.000001952 -0.000010293 -0.000000907 -0.000004404 -0.000005416 -0.000000760 -0.000008401 0.000002468 0.000005467 -0.000002068 -0.000002078 0.000003399 0.000000300 0.000002825 -0.000002669 0.000003573 0.000014722 0.000011836 0.000003738 0.000018679 0.000010594 -0.000010087 0.000008656 -0.000002308 -0.000004272 0.000010542 -0.000000537 0.000001293 0.000008988 246.15409999999986 AuxInfo=1/0/N:19,18,10,15,16,17,6,7,9,8,14,13,11,12,5,3,4,2,1/E:(5,6)(13,14)(16,17)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:34OOO1O1NCCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s8;s8;s3s5;s4s5;s1s9;s2s13;s10s14;s11;s12s16;s1;s2;s6;s6;s7;s7;s9;s10;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000282938 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H15NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 246.15409999999986 0 1 AuxInfo=1/0/N:19,18,10,15,16,17,6,7,9,8,14,13,11,12,5,3,4,2,1/E:(5,6)(13,14)(16,17)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:34OOO1O1NCCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s8;s8;s3s5;s4s5;s1s9;s2s13;s10s14;s11;s12s16;s1;s2;s6;s6;s7;s7;s9;s10;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17584.inp" -scrdir="/scratch/" chk=000282938-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 000282938 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000143 0.000047 0.094745 0.029572 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.912575e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1420.0975212203 220 516 220 69 69 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 34 34 34 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 0 246.15409999999986 AuxInfo=1/0/N:19,18,10,15,16,17,6,7,9,8,14,13,11,12,5,3,4,2,1/E:(5,6)(13,14)(16,17)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:34OOO1O1NCCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s8;s8;s3s5;s4s5;s1s9;s2s13;s10s14;s11;s12s16;s1;s2;s6;s6;s7;s7;s9;s10;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.934009 0.000000 5.945915 6.114695 0.000000 5.755787 7.687928 4.698002 0.000000 5.395360 6.489266 2.383039 2.380666 0.000000 4.973002 5.788691 4.052784 3.319070 2.525389 0.000000 5.804183 6.551625 2.993465 3.005361 1.471007 1.555302 0.000000 3.736387 4.267851 3.943310 4.141451 3.053253 1.520942 2.570952 0.000000 2.424773 3.764329 4.458602 4.075565 3.464947 2.550149 3.509129 1.416105 0.000000 4.239218 3.728284 4.034537 5.441001 3.930690 2.559810 3.317192 1.419083 2.436049 0.000000 5.493797 6.266184 1.254689 3.540554 1.423021 3.618272 2.561282 3.682088 3.969999 4.207902 0.000000 5.398248 7.077955 3.536305 1.257606 1.416492 3.225823 2.564425 3.790298 3.764330 4.932572 2.329209 0.000000 1.416309 2.487746 5.003863 5.320881 4.555927 3.854564 4.724854 2.463327 1.411417 2.823686 4.705899 4.880117 0.000000 2.485520 1.415731 5.116957 6.402157 5.212401 4.373610 5.183955 2.852724 2.453036 2.450264 5.167036 5.838449 1.424201 0.000000 3.758736 2.428616 4.647445 6.435349 4.931068 3.857359 4.588469 2.459680 2.815469 1.410469 4.925425 5.841032 2.446430 1.411647 0.000000 5.547739 6.775386 2.489671 3.549978 2.344190 4.678504 3.774029 4.667241 4.528816 5.365262 1.509438 2.334666 5.125321 5.812150 5.897437 0.000000 5.495481 7.229763 3.547235 2.490514 2.341732 4.508642 3.775305 4.719237 4.427307 5.716070 2.333756 1.510106 5.222182 6.174686 6.368912 1.360607 0.000000 1.481439 3.112035 5.958628 6.391728 5.833063 5.956057 6.498757 4.710545 3.498695 5.055774 5.585356 5.823840 2.437810 3.100834 4.400385 5.387673 5.535982 0.000000 3.117575 1.482032 7.457804 8.413736 7.539954 6.563853 7.547413 5.080465 4.405343 4.697813 7.482279 7.974297 3.106496 2.437937 3.498886 7.910061 8.188727 3.501503 0.000000 4.951358 6.271224 4.764750 2.695937 2.802776 1.104185 2.173909 2.171441 2.668329 3.448260 4.075784 2.992903 4.069742 4.873136 4.615799 4.856166 4.372605 6.023599 6.882780 0.000000 5.768945 6.262401 4.745413 4.188016 3.438284 1.107217 2.151060 2.171228 3.376799 2.764464 4.496821 4.212120 4.573942 4.877437 4.132815 5.675587 5.547282 6.833734 6.973730 1.779058 0.000000 6.184059 6.445383 2.521424 4.041782 2.069608 2.203564 1.104473 2.840798 3.963081 3.094727 2.590029 3.410721 4.981874 5.148131 4.327874 4.034586 4.376557 6.771805 7.566708 3.097828 2.505216 0.000000 6.745971 7.619712 3.774404 2.970487 2.105765 2.186266 1.105654 3.510750 4.427007 4.284302 3.287676 2.843944 5.720644 6.235798 5.614056 4.359164 4.172314 7.487406 8.563859 2.481371 2.457967 1.795675 0.000000 2.606146 4.638016 4.865538 3.378740 3.418810 2.775395 3.665015 2.191217 1.096197 3.440741 4.111050 3.294317 2.154493 3.433164 3.911279 4.399607 3.980188 3.680617 5.123081 2.458547 3.700659 4.366649 4.420748 0.000000 5.335823 4.598302 4.137596 5.871315 4.207130 2.770851 3.307001 2.182547 3.433490 1.096637 4.500253 5.372154 3.920255 3.438370 2.170818 5.833313 6.250643 6.119050 5.582266 3.801342 2.617006 2.822018 4.138101 4.356137 0.000000 4.635649 2.614728 5.168128 7.448321 5.791357 4.748364 5.377684 3.459187 3.909999 2.190677 5.656090 6.803664 3.428396 2.155073 1.094770 6.687541 7.287144 5.124567 3.680801 5.587329 4.870986 4.938760 6.377060 5.005572 2.520673 0.000000 5.955551 7.012244 2.861296 4.593696 3.376962 5.662180 4.755513 5.491978 5.278173 6.033555 2.280357 3.406501 5.647105 6.224417 6.381200 1.090084 2.219693 5.523885 8.195592 5.896402 6.646429 4.867882 5.368088 5.217937 6.510925 7.078230 0.000000 5.856067 7.874727 4.591294 2.860129 3.373713 5.376754 4.757817 5.580764 5.100834 6.652138 3.405556 2.281080 5.822907 6.892810 7.238270 2.219459 1.090127 5.811523 8.730068 5.075057 6.424081 5.432074 5.059829 4.486099 7.250833 8.186329 2.747441 0.000000 2.131187 3.766973 5.209521 5.775747 5.146522 5.711054 6.007197 4.613785 3.481359 5.065802 4.764897 5.083868 2.752018 3.511402 4.611353 4.396519 4.603134 1.106966 4.436933 5.787978 6.680865 6.287062 6.973907 3.561547 6.078082 5.384210 4.463387 4.864904 0.000000 2.143376 2.416947 6.071985 7.187734 6.319737 6.371908 6.892664 4.997594 3.978347 5.031223 5.923965 6.519342 2.716093 2.832610 4.117657 5.871987 6.232262 1.104888 2.944288 6.604217 7.167126 6.999738 7.941347 4.410140 6.043035 4.637955 5.909001 6.611395 1.808466 0.000000 2.067363 3.914357 6.948886 6.954025 6.683855 6.816487 7.405196 5.634821 4.329277 6.068615 6.485460 6.494426 3.331321 4.060387 5.412492 6.117180 6.125537 1.100699 3.961451 6.754040 7.704383 7.760460 8.346130 4.318686 7.147663 6.121832 6.209008 6.224601 1.807365 1.813652 0.000000 2.425526 2.143171 7.588612 7.978023 7.394453 6.474523 7.507581 5.055747 4.124971 4.983228 7.430676 7.635825 2.842223 2.718583 3.979926 7.703583 7.822685 2.944562 1.104961 6.621404 6.980537 7.682807 8.487753 4.637201 5.968802 4.411125 8.024748 8.253342 3.979820 2.688094 3.204933 0.000000 3.923667 2.067686 8.149357 9.378275 8.433162 7.596624 8.506015 6.094685 5.418973 5.623769 8.247275 8.876468 4.067666 3.331257 4.329705 8.608949 8.969722 3.966513 1.100692 7.945035 8.014353 8.465019 9.546997 6.122877 6.459833 4.320435 8.780718 9.481180 4.921105 3.210843 4.285390 1.813724 0.000000 3.768190 2.131736 7.845902 8.672718 7.821420 6.505404 7.622184 5.084545 4.611088 4.598974 7.902174 8.324410 3.512063 2.749533 3.477399 8.483260 8.718561 4.433938 1.106549 6.844149 6.747747 7.623561 8.588154 5.376507 5.372277 3.554166 8.866175 9.315061 5.332132 3.976856 4.914120 1.808758 1.806941 0.000000 C14H15NO4 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 0 246.15409999999986 AuxInfo=1/0/N:19,18,10,15,16,17,6,7,9,8,14,13,11,12,5,3,4,2,1/E:(5,6)(13,14)(16,17)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:34OOO1O1NCCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s8;s8;s3s5;s4s5;s1s9;s2s13;s10s14;s11;s12s16;s1;s2;s6;s6;s7;s7;s9;s10;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6211340 0.2371274 0.2182225 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= 53745 LenC2= 9405 LenP2D= 30705. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.04D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 216 216 216 217 217 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -896.639681832997 -896.728187699561 -0.088505866564 -896.848269014331 -0.120081314770 -896.231422854899 0.616846159432 -896.922792722505 -0.691369867606 -896.968997942983 -0.046205220478 -896.970699462286 -0.001701519303 -896.970990050677 -0.000290588391 -896.971021700456 -0.000031649779 -896.971101008430 -0.000079307974 -896.971101106005 -0.000000097574 -896.971101399624 -0.000000293619 -896.971101474215 -0.000000074591 -896.971101520858 -0.000000046643 -896.971101523603 -0.000000002746 -896.971101523836 -0.000000000232 -896.971101523895 -0.000000000059 -896.971101523908 -0.000000000013 -896.971101524 18 8.927542107850e+02 -4.934913562266e+03 1.725090728737e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063847. IVT= 166822 IEndB= 166822 NGot= 402653184 MDV= 106986158 LenX= 106986158 LenY= 106937317 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= 24310 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300907137. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.04D-14 1.00D-09 XBig12= 3.22D+02 1.02D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.04D-14 1.00D-09 XBig12= 1.41D+02 2.36D+00. 102 vectors produced by pass 2 Test12= 1.04D-14 1.00D-09 XBig12= 5.32D-01 5.24D-02. 102 vectors produced by pass 3 Test12= 1.04D-14 1.00D-09 XBig12= 3.49D-04 1.68D-03. 76 vectors produced by pass 4 Test12= 1.04D-14 1.00D-09 XBig12= 5.83D-08 1.90D-05. 6 vectors produced by pass 5 Test12= 1.04D-14 1.00D-09 XBig12= 2.96D-12 1.56D-07. 3 vectors produced by pass 6 Test12= 1.04D-14 1.00D-09 XBig12= 8.77D-16 3.03D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 493 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 170.923 -10.371 167.048 -24.811 -10.637 148.647 272.714 -19.217 307.746 -96.107 -68.841 394.651 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2520.800S 2018-03-30T19:26:07.000+02:00 -18.78101 -18.78029 -18.78018 -18.77964 -14.06009 -10.03440 -10.03413 -9.95984 -9.95867 -9.95256 -9.95203 -9.95114 -9.94069 -9.93947 -9.91684 -9.90984 -9.90688 -9.90567 -9.90518 -0.99492 -0.97742 -0.96270 -0.94278 -0.89488 -0.78396 -0.77089 -0.71340 -0.68280 -0.66976 -0.63344 -0.63041 -0.61865 -0.59118 -0.56217 -0.55187 -0.52768 -0.50294 -0.46890 -0.45448 -0.44665 -0.44496 -0.44110 -0.42580 -0.41778 -0.40946 -0.40386 -0.39918 -0.39045 -0.38654 -0.38176 -0.37913 -0.37661 -0.37608 -0.36179 -0.36140 -0.33732 -0.33473 -0.31709 -0.31155 -0.29702 -0.28418 -0.28061 -0.25326 -0.25177 -0.24404 -0.23129 -0.22802 -0.20858 -0.19784 -0.14227 -0.03774 -0.03642 -0.00791 0.00296 0.03136 0.05620 0.07615 0.08193 0.09188 0.09945 0.10631 0.10875 0.11129 0.12345 0.12782 0.13292 0.13622 0.13758 0.14846 0.15362 0.15988 0.16253 0.16312 0.16570 0.17250 0.17859 0.18162 0.19100 0.20099 0.20626 0.21402 0.22406 0.22835 0.23577 0.24342 0.24584 0.25640 0.25938 0.27593 0.28508 0.29139 0.29541 0.30304 0.30795 0.30854 0.31830 0.32648 0.32923 0.33586 0.33958 0.35067 0.35302 0.35695 0.36526 0.37380 0.38333 0.39257 0.39575 0.40591 0.41602 0.42045 0.43579 0.44056 0.44239 0.45418 0.45748 0.46301 0.47189 0.49329 0.49960 0.50791 0.52138 0.54271 0.55515 0.55726 0.57369 0.60516 0.61994 0.62595 0.63388 0.64224 0.64765 0.69238 0.70477 0.70739 0.75531 0.75892 0.76832 0.78092 0.79375 0.80338 0.81742 0.83265 0.83879 0.84661 0.86073 0.88554 0.88990 0.90111 0.92171 0.92766 0.94763 0.96359 0.97977 0.98473 1.00072 1.02682 1.03512 1.06413 1.07244 1.07828 1.10513 1.12685 1.13137 1.13509 1.14084 1.15288 1.15674 1.17862 1.19100 1.20196 1.21478 1.30543 1.33344 1.35219 1.45177 1.48552 1.66427 1.68454 1.72518 1.76066 22.27027 22.31078 22.42574 22.47816 22.51238 22.51906 22.53734 22.57155 22.59550 22.63985 22.65773 22.66463 22.70569 22.78718 31.49394 41.52109 41.52929 41.55110 41.56731 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 O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.305970 -0.300992 -0.188158 -0.200462 -0.210681 -0.584176 -0.364976 0.554534 -0.549191 -0.396402 0.192281 0.180485 0.224754 0.179341 -0.336175 -0.251925 -0.250675 -0.530083 -0.530556 0.258210 0.220407 0.248514 0.242295 0.262708 0.231210 0.248596 0.274163 0.274224 0.218580 0.255213 0.229526 0.253232 0.229272 0.222878 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O N C C C C C C C C C C C C C C -0.305970 -0.300992 -0.188158 -0.200462 -0.210681 -0.105559 0.125833 0.554534 -0.286483 -0.165191 0.192281 0.180485 0.224754 0.179341 -0.087579 0.022237 0.023549 0.173236 0.174826 0.00000 -1.60481083e-01 4.56177236e-01 1.29605078e-01 1.70922752e+02 -1.03713946e+01 1.67048122e+02 -2.48114429e+01 -1.06371966e+01 1.48647050e+02 -0.0007 -0.0007 -0.0005 0.9514 7.6603 10.7893 15.1443 25.2197 27.5152 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.2051 25.1870 27.4661 63.2336 89.6725 105.3033 111.9097 121.4977 149.2525 163.0799 166.4941 186.5060 237.0245 263.3720 270.4499 294.1205 313.7237 341.8301 346.0496 379.2282 414.7539 445.3045 493.6847 521.0098 550.3957 572.4510 588.8005 626.6847 649.4855 687.2242 689.1048 702.8980 710.8614 736.8159 748.6939 818.2796 830.2498 854.0945 892.4824 924.9842 929.0409 939.7600 945.2313 955.0350 959.8717 994.8155 1029.4895 1054.7022 1091.2902 1108.0737 1113.4650 1114.9368 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