Gaussian 09 GINC-KIMIK2030 CBGUSER 000276819 EM64L-G09RevD.01 21-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 270.17549999999983 0 1 AuxInfo=1/0/N:21,16,17,20,19,13,14,11,12,9,18,10,8,7,6,15,5,4,1,3,2/E:(2,3)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,16.3,18.1,20.1/rA:44OOO1O1NCCC3CC3C3C3C3C3C3CCC3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s5s6;s6;;s9;s8;s8;s10s11;s10s12;s2s3s7;s9;s9;s4s5;s2;s18;s19;s6;s7;s9;s11;s12;s13;s14;s5;s16;s16;s16;s17;s17;s17;s1;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19485.inp" -scrdir="/scratch/" chk=000276819.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 000276819 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 9 9 10 10 11 11 12 12 13 14 16 16 16 17 17 17 18 19 19 19 20 20 20 21 21 21 6 36 15 19 15 18 7 18 29 7 8 22 15 23 11 12 10 16 17 24 13 14 13 25 14 26 27 28 30 31 32 33 34 35 20 21 37 38 39 40 41 42 43 44 1.4318 0.9821 1.3696 1.4664 1.2061 1.2197 1.4708 1.4057 1.0191 1.5586 1.5118 1.1241 1.5332 1.1361 1.3993 1.405 1.5172 1.5338 1.5339 1.1215 1.4019 1.4043 1.397 1.0964 1.3943 1.0918 1.0895 1.0886 1.0962 1.0951 1.0958 1.0958 1.0952 1.0959 1.4987 1.5131 1.1045 1.1055 1.1035 1.0992 1.0986 1.0965 1.1008 1.098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 6 15 7 7 18 1 1 1 7 7 8 5 5 5 6 6 15 6 6 11 10 10 10 16 16 17 9 9 13 8 8 13 8 8 14 10 10 11 10 10 12 2 2 3 9 9 9 30 30 31 9 9 9 33 33 34 4 4 5 2 2 2 21 21 37 18 18 18 39 39 40 19 19 19 42 42 43 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 36 19 18 29 29 7 8 22 8 22 22 6 15 23 15 23 23 11 12 12 16 17 24 17 24 24 13 14 14 13 25 25 14 26 26 11 27 27 12 28 28 3 7 7 30 31 32 31 32 32 33 34 35 34 35 35 5 20 20 21 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 110.7742 118.2071 120.319 115.7688 122.072 109.388 110.7616 102.2597 114.9791 108.4823 110.1909 112.4231 108.4782 109.5074 109.7177 108.4303 108.1986 123.3032 117.4595 119.2117 110.4347 110.4789 108.8937 111.4064 107.7554 107.7616 121.2079 119.7784 119.0137 120.2517 120.8574 118.8877 120.5061 119.4896 120.0043 120.6687 119.97 119.3611 120.3473 120.1097 119.5426 123.4734 108.1933 128.3296 111.1882 111.1723 111.921 107.7351 107.2488 107.3565 111.8995 111.146 111.2024 107.3382 107.287 107.7512 120.2502 124.7952 114.927 109.7839 108.3608 100.5522 112.8686 113.4404 111.0326 109.899 112.3804 112.5216 106.9376 106.9419 107.8619 111.4777 111.254 111.6421 107.4166 107.7205 107.1014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 36 36 36 19 19 15 15 15 18 18 18 29 29 29 7 7 29 29 1 1 1 8 8 8 22 22 22 1 1 7 7 22 22 5 5 6 6 23 23 6 6 12 12 6 6 11 11 16 16 17 17 24 24 10 10 10 17 17 17 24 24 24 10 10 10 16 16 16 24 24 24 9 9 14 14 9 9 13 13 8 8 25 25 8 8 26 26 4 4 4 5 5 5 2 2 2 37 37 37 38 38 38 1 1 1 2 2 2 2 2 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 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 6 6 6 15 15 19 19 19 7 7 7 7 7 7 18 18 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 15 15 11 11 11 11 12 12 12 12 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 7 8 22 3 7 21 37 38 6 15 23 6 15 23 4 20 4 20 5 15 23 5 15 23 5 15 23 11 12 11 12 11 12 2 3 2 3 2 3 13 25 13 25 14 26 14 26 13 14 13 14 13 14 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 11 27 11 27 12 28 12 28 10 27 10 27 10 28 10 28 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 -79.9154 47.8316 165.2258 -0.1019 -179.4548 77.1916 -46.4868 -163.005 119.9211 -118.5643 -0.6776 -75.206 46.3085 164.1953 -7.1368 174.6826 -171.0355 10.784 54.1708 -66.6339 175.388 -71.1753 168.0199 50.0418 164.9631 44.1584 -73.8198 -141.8206 40.0363 -17.1917 164.6652 105.7607 -72.3823 171.5182 -7.7938 -65.3207 115.3673 52.8014 -126.5106 -178.3102 2.3562 -0.198 -179.5316 178.5537 -1.3898 0.3318 -179.6117 -61.9331 117.9931 61.7718 -118.3019 179.9361 -0.1376 -55.4499 -175.4824 64.4707 -178.6173 61.3503 -58.6966 63.3758 -56.6567 -176.7036 -64.234 175.7751 55.7304 58.9081 -61.0828 178.8725 176.9113 56.9204 -63.1242 179.9495 -0.148 0.0227 179.9252 -179.8174 -0.0522 0.1105 179.8757 0.0227 -179.8804 179.3693 -0.5338 -0.2898 179.9436 179.6534 -0.1132 -0.3563 118.5983 -119.4071 177.7298 -63.3156 58.6789 171.2752 -68.846 50.7438 -67.7256 52.1533 171.743 59.6777 179.5565 -60.8537 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 233 264 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 44 44 44 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= 14878 NPrTT= 75201 LenC2= 12662 LenP2D= 39322. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 6.05D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 233 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00274 0.00318 0.00360 0.00374 0.00437 0.00540 0.00722 0.00738 0.00799 0.00948 0.01256 0.01372 0.01466 0.01552 0.01818 0.02047 0.02076 0.02088 0.02094 0.02103 0.02118 0.02149 0.02411 0.03797 0.03836 0.04108 0.04307 0.04844 0.04863 0.05117 0.05176 0.05463 0.05473 0.05481 0.05538 0.05540 0.05640 0.05691 0.05803 0.06163 0.06773 0.07270 0.07510 0.08655 0.11663 0.13710 0.14897 0.15031 0.15728 0.15915 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16013 0.16048 0.16113 0.16173 0.16383 0.16846 0.17830 0.18286 0.18783 0.19011 0.20572 0.21880 0.22045 0.22694 0.23096 0.24091 0.24375 0.24792 0.24991 0.25064 0.25383 0.26551 0.27090 0.28944 0.29076 0.29354 0.30533 0.30764 0.30868 0.31059 0.31352 0.31793 0.32176 0.33055 0.33212 0.33274 0.33491 0.33779 0.33829 0.33901 0.33932 0.34067 0.34100 0.34118 0.34146 0.34156 0.34207 0.34224 0.34566 0.34832 0.34928 0.35034 0.35629 0.38529 0.41255 0.41575 0.43275 0.44474 0.45113 0.45440 0.45719 0.46901 0.49743 0.50129 0.50903 0.84939 0.98931 RFO step: Lambda=-5.14501241D-08. 1 2 0.00081432 0.00000033 0.00000029 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 2.80111 1.87520 2.61864 2.83480 2.36603 2.39881 2.76541 2.62979 1.93536 2.95515 2.88937 2.08756 2.90584 2.08942 2.67926 2.68355 2.89320 2.93338 2.93375 2.09589 2.68019 2.67969 2.66773 2.07065 2.66596 2.07121 2.07220 2.07383 2.08789 2.09005 2.08972 2.08984 2.09021 2.08803 2.88174 2.89181 2.08590 2.08127 2.07739 2.08943 2.08842 2.08977 2.08387 2.08532 1.87833 2.03821 2.13242 2.01747 2.06924 1.89863 1.93944 1.80257 2.02540 1.86439 1.91883 1.98059 1.89140 1.88367 1.90481 1.90952 1.89191 2.16414 2.05279 2.06550 1.94671 1.94840 1.87600 1.93323 1.87805 1.87776 2.12003 2.11013 2.05303 2.10169 2.11030 2.07102 2.10860 2.07833 2.09622 2.12228 2.09169 2.06921 2.11527 2.08249 2.08541 2.17241 1.92717 2.18356 1.94090 1.92954 1.93745 1.89114 1.88131 1.88145 1.93764 1.92923 1.94129 1.88138 1.88129 1.89093 2.13174 2.14885 2.00254 1.92943 1.88920 1.80481 1.94854 1.95996 1.92563 1.90069 1.93660 1.93796 1.90083 1.90184 1.88531 1.91229 1.93519 1.93662 1.88766 1.88877 1.90206 -1.47746 0.77309 2.82958 -0.00514 3.12658 1.50692 -0.63227 -2.67504 2.10928 -2.05526 -0.00988 -1.41506 0.70359 2.74897 -0.16737 2.98505 -2.91539 0.23702 0.99839 -1.11274 3.10302 -1.20330 2.96875 0.90132 2.93349 0.82236 -1.24507 -2.44268 0.74134 -0.26171 2.92231 1.85590 -1.24327 3.01871 -0.13283 -1.09978 2.03187 0.97863 -2.17291 -3.09779 0.06402 0.00109 -3.12029 3.10128 -0.03111 -0.00035 -3.13274 -1.07993 2.05852 1.09324 -2.05149 -3.13464 0.00381 -0.99208 -3.09366 1.10238 3.10945 1.00787 -1.07927 1.06139 -1.04019 -3.12733 -1.09303 3.10318 1.00181 1.08767 -0.99931 -3.10067 3.13591 1.04893 -1.05243 3.13672 -0.00841 -0.00183 3.13623 -3.13599 0.00014 0.00257 3.13870 0.00002 -3.13809 3.12184 -0.01626 -0.00153 -3.13765 3.13077 -0.00535 -0.01180 2.08025 -2.10594 3.11885 -1.07228 1.02472 3.05891 -1.14197 0.97435 -1.12014 0.96216 3.07849 1.05317 3.13547 -1.03140 -0.00003 0.00000 -0.00001 -0.00001 -0.00005 -0.00005 -0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00002 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00001 0.00003 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00004 0.00004 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 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 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0.00009 0.00017 0.00009 0.00022 0.00029 0.00028 0.00004 0.00011 0.00010 -0.00001 0.00015 0.00018 0.00034 0.00028 0.00025 0.00020 0.00033 0.00030 0.00025 0.00022 0.00019 0.00014 -0.00003 -0.00010 -0.00012 -0.00019 -0.00004 -0.00011 -0.00029 -0.00009 -0.00027 -0.00007 -0.00024 -0.00004 -0.00003 0.00008 0.00003 0.00014 0.00003 0.00004 -0.00003 -0.00003 -0.00003 0.00007 -0.00001 0.00009 -0.00002 0.00008 -0.00007 -0.00006 -0.00006 -0.00007 -0.00007 -0.00007 -0.00007 -0.00006 -0.00006 0.00015 0.00013 0.00013 0.00018 0.00016 0.00016 0.00016 0.00015 0.00015 0.00006 0.00002 -0.00003 -0.00007 -0.00005 -0.00006 0.00004 0.00003 -0.00001 0.00004 -0.00011 -0.00007 -0.00001 0.00000 -0.00001 0.00000 -0.00007 -0.00009 -0.00007 -0.00023 -0.00025 -0.00023 0.00000 0.00000 0.00000 -0.00008 -0.00008 -0.00008 0.00001 0.00001 0.00001 -0.00005 0.00000 -0.00001 0.00001 -0.00001 -0.00005 -0.00001 0.00001 -0.00002 0.00005 0.00004 0.00003 0.00009 0.00005 -0.00005 -0.00002 0.00002 -0.00003 -0.00005 0.00003 -0.00003 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0.00002 -0.00037 -0.00023 -0.00022 -0.00036 -0.00022 -0.00022 -0.00035 -0.00021 -0.00021 0.00094 0.00089 0.00092 0.00088 0.00098 0.00093 -0.00063 -0.00072 -0.00061 -0.00071 -0.00064 -0.00074 -0.00010 -0.00008 -0.00005 -0.00003 0.00008 -0.00001 0.00003 -0.00005 -0.00035 -0.00037 -0.00037 -0.00039 -0.00033 -0.00035 0.00009 0.00007 0.00010 0.00008 0.00005 0.00008 0.00011 0.00009 0.00011 -0.00012 -0.00008 -0.00009 -0.00016 -0.00012 -0.00013 -0.00020 -0.00015 -0.00016 -0.00004 -0.00006 -0.00002 -0.00004 0.00002 0.00005 0.00000 0.00003 0.00005 0.00006 0.00003 0.00004 -0.00001 -0.00003 0.00008 0.00005 0.00081 0.00088 0.00087 0.00083 0.00090 0.00089 0.00040 0.00033 0.00037 0.00038 0.00031 0.00035 0.00039 0.00032 0.00036 -0.00003 0.00000 -0.00005 0.00000 -0.00003 -0.00005 -0.00002 -0.00003 -0.00001 0.00002 -0.00002 0.00003 0.00006 0.00007 -0.00006 -0.00003 -0.00001 -0.00003 -0.00004 0.00004 -0.00004 -0.00004 -0.00003 0.00000 -0.00004 -0.00001 -0.00003 -0.00002 -0.00004 -0.00003 -0.00004 -0.00003 -0.00003 -0.00004 -0.00005 -0.00008 -0.00001 0.00003 -0.00001 -0.00003 -0.00001 -0.00003 0.00000 -0.00003 0.00008 -0.00001 0.00007 -0.00005 0.00000 -0.00013 -0.00004 0.00000 0.00014 0.00004 -0.00002 0.00009 -0.00014 0.00001 0.00000 -0.00002 0.00005 0.00005 -0.00006 0.00002 -0.00002 0.00004 0.00004 -0.00001 -0.00003 -0.00002 0.00000 -0.00001 0.00001 -0.00003 -0.00001 0.00003 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 -0.00012 0.00009 0.00002 0.00002 0.00002 -0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00003 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00009 -0.00004 0.00001 0.00001 0.00007 0.00003 0.00003 0.00000 -0.00002 0.00002 -0.00005 0.00003 -0.00006 0.00001 0.00005 -0.00003 0.00003 0.00000 -0.00019 -0.00014 -0.00018 -0.00014 -0.00003 -0.00035 -0.00028 -0.00030 -0.00001 -0.00005 -0.00005 0.00003 0.00000 0.00000 0.00026 0.00040 0.00022 0.00036 -0.00009 0.00002 -0.00003 -0.00003 0.00008 0.00003 -0.00013 -0.00002 -0.00007 0.00091 0.00080 0.00081 0.00069 0.00094 0.00083 -0.00091 -0.00081 -0.00089 -0.00078 -0.00088 -0.00078 -0.00013 0.00000 -0.00001 0.00011 0.00011 0.00003 0.00000 -0.00008 -0.00038 -0.00030 -0.00038 -0.00030 -0.00035 -0.00028 0.00003 0.00002 0.00003 0.00000 -0.00001 0.00001 0.00004 0.00003 0.00005 0.00002 0.00005 0.00005 0.00002 0.00004 0.00004 -0.00003 -0.00001 -0.00001 0.00002 -0.00004 -0.00006 -0.00011 -0.00003 -0.00001 0.00004 0.00006 0.00004 0.00010 -0.00008 -0.00003 -0.00002 -0.00004 0.00007 0.00005 0.00074 0.00078 0.00080 0.00060 0.00064 0.00066 0.00040 0.00033 0.00037 0.00030 0.00023 0.00027 0.00040 0.00033 0.00037 2.80108 1.87520 2.61859 2.83480 2.36600 2.39876 2.76539 2.62977 1.93534 2.95516 2.88936 2.08759 2.90591 2.08950 2.67920 2.68352 2.89319 2.93335 2.93371 2.09592 2.68015 2.67965 2.66771 2.07066 2.66592 2.07120 2.07217 2.07381 2.08785 2.09002 2.08968 2.08981 2.09019 2.08799 2.88169 2.89173 2.08588 2.08130 2.07738 2.08940 2.08841 2.08975 2.08387 2.08529 1.87841 2.03819 2.13249 2.01743 2.06924 1.89849 1.93940 1.80257 2.02554 1.86443 1.91881 1.98068 1.89126 1.88369 1.90481 1.90950 1.89196 2.16419 2.05273 2.06552 1.94669 1.94844 1.87603 1.93322 1.87802 1.87774 2.12003 2.11012 2.05304 2.10166 2.11029 2.07106 2.10860 2.07834 2.09621 2.12229 2.09169 2.06920 2.11525 2.08251 2.08541 2.17229 1.92726 2.18359 1.94092 1.92955 1.93742 1.89113 1.88132 1.88144 1.93765 1.92924 1.94131 1.88135 1.88130 1.89092 2.13174 2.14886 2.00253 1.92934 1.88916 1.80482 1.94855 1.96003 1.92565 1.90072 1.93660 1.93794 1.90085 1.90178 1.88534 1.91223 1.93520 1.93667 1.88764 1.88880 1.90205 -1.47765 0.77294 2.82940 -0.00528 3.12655 1.50657 -0.63256 -2.67534 2.10926 -2.05530 -0.00993 -1.41503 0.70360 2.74896 -0.16710 2.98545 -2.91517 0.23738 0.99831 -1.11271 3.10299 -1.20333 2.96883 0.90135 2.93336 0.82234 -1.24514 -2.44177 0.74213 -0.26091 2.92300 1.85684 -1.24244 3.01780 -0.13364 -1.10066 2.03108 0.97775 -2.17369 -3.09792 0.06402 0.00108 -3.12017 3.10139 -0.03108 -0.00035 -3.13282 -1.08031 2.05821 1.09287 -2.05180 -3.13499 0.00353 -0.99205 -3.09365 1.10242 3.10945 1.00786 -1.07926 1.06143 -1.04016 -3.12728 -1.09300 3.10323 1.00186 1.08769 -0.99927 -3.10064 3.13588 1.04893 -1.05245 3.13673 -0.00845 -0.00189 3.13612 -3.13602 0.00013 0.00262 3.13877 0.00006 -3.13799 3.12176 -0.01629 -0.00154 -3.13769 3.13084 -0.00531 -0.01106 2.08104 -2.10514 3.11945 -1.07163 1.02538 3.05931 -1.14164 0.97472 -1.11984 0.96240 3.07876 1.05357 3.13580 -1.03103 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000011 0.003594 0.000814 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.001926e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 9 9 10 10 11 11 12 12 13 14 16 16 16 17 17 17 18 19 19 19 20 20 20 21 21 21 6 36 15 19 15 18 7 18 29 7 8 22 15 23 11 12 10 16 17 24 13 14 13 25 14 26 27 28 30 31 32 33 34 35 20 21 37 38 39 40 41 42 43 44 1.4823 0.9923 1.3857 1.5001 1.252 1.2694 1.4634 1.3916 1.0241 1.5638 1.529 1.1047 1.5377 1.1057 1.4178 1.4201 1.531 1.5523 1.5525 1.1091 1.4183 1.418 1.4117 1.0957 1.4108 1.096 1.0966 1.0974 1.1049 1.106 1.1058 1.1059 1.1061 1.1049 1.525 1.5303 1.1038 1.1014 1.0993 1.1057 1.1051 1.1059 1.1027 1.1035 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 6 15 7 7 18 1 1 1 7 7 8 5 5 5 6 6 15 6 6 11 10 10 10 16 16 17 9 9 13 8 8 13 8 8 14 10 10 11 10 10 12 2 2 3 9 9 9 30 30 31 9 9 9 33 33 34 4 4 5 2 2 2 21 21 37 18 18 18 39 39 40 19 19 19 42 42 43 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 36 19 18 29 29 7 8 22 8 22 22 6 15 23 15 23 23 11 12 12 16 17 24 17 24 24 13 14 14 13 25 25 14 26 26 11 27 27 12 28 28 3 7 7 30 31 32 31 32 32 33 34 35 34 35 35 5 20 20 21 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 107.6203 116.7807 122.1789 115.5928 118.5589 108.7834 111.1216 103.2794 116.047 106.8216 109.9409 113.4794 108.3692 107.9265 109.1374 109.4074 108.3986 123.9962 117.6165 118.3443 111.5384 111.6352 107.4867 110.7659 107.6045 107.5876 121.4685 120.9015 117.6297 120.4179 120.9114 118.6608 120.8138 119.0794 120.1047 121.598 119.8449 118.5568 121.1961 119.3182 119.485 124.4697 110.4188 125.1089 111.2056 110.5542 111.0075 108.3542 107.791 107.7994 111.0188 110.5367 111.2277 107.7954 107.7901 108.3425 122.1398 123.12 114.7371 110.5482 108.2431 103.4079 111.6429 112.2974 110.3304 108.9013 110.959 111.0368 108.9098 108.9672 108.0204 109.566 110.8782 110.9601 108.1552 108.2185 108.9798 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 36 36 36 19 19 15 15 15 18 18 18 29 29 29 7 7 29 29 1 1 1 8 8 8 22 22 22 1 1 7 7 22 22 5 5 6 6 23 23 6 6 12 12 6 6 11 11 16 16 17 17 24 24 10 10 10 17 17 17 24 24 24 10 10 10 16 16 16 24 24 24 9 9 14 14 9 9 13 13 8 8 25 25 8 8 26 26 4 4 4 5 5 5 2 2 2 37 37 37 38 38 1 1 1 2 2 2 2 2 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 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 18 18 18 18 18 18 19 19 19 19 19 19 19 19 6 6 6 15 15 19 19 19 7 7 7 7 7 7 18 18 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 15 15 11 11 11 11 12 12 12 12 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 20 20 20 20 20 20 21 21 21 21 21 21 21 21 7 8 22 3 7 21 37 38 6 15 23 6 15 23 4 20 4 20 5 15 23 5 15 23 5 15 23 11 12 11 12 11 12 2 3 2 3 2 3 13 25 13 25 14 26 14 26 13 14 13 14 13 14 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 11 27 11 27 12 28 12 28 10 27 10 27 10 28 10 28 39 40 41 39 40 41 42 43 44 42 43 44 42 43 -84.6521 44.2945 162.1232 -0.2943 179.14 86.3402 -36.2265 -153.2685 120.8526 -117.7575 -0.5662 -81.0769 40.313 157.5043 -9.5894 171.0305 -167.0397 13.5801 57.2038 -63.755 177.79 -68.9442 170.097 51.642 168.0764 47.1176 -71.3374 -139.9553 42.4756 -14.9951 167.4357 106.3352 -71.2339 172.9595 -7.6106 -63.0125 116.4173 56.0716 -124.4985 -177.4901 3.668 0.0625 -178.7793 177.6901 -1.7825 -0.0201 -179.4927 -61.8754 117.9444 62.6382 -117.542 -179.6015 0.2183 -56.8423 -177.2537 63.162 178.1582 57.7467 -61.8376 60.8129 -59.5986 -179.1829 -62.6258 177.7991 57.3996 62.319 -57.2561 -177.6556 179.6746 60.0995 -60.3 179.7206 -0.4817 -0.1049 179.6928 -179.679 0.008 0.1475 179.8345 0.0009 -179.7993 178.8685 -0.9317 -0.0874 -179.7739 179.3798 -0.3067 -0.6763 119.1897 -120.6613 178.697 -61.4369 58.712 175.2627 -65.4302 55.8262 -64.1792 55.1279 176.3843 60.3419 179.649 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.17549999999983 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4.209700 5.113636 2.922085 4.118746 8.591990 1.105833 2.829141 7.264899 10.119576 8.240135 10.757556 6.886266 6.663477 3.095650 4.700490 6.105229 2.457560 4.586664 8.364590 1.786118 1.787138 0.000000 7.331091 9.121097 9.459524 6.080843 6.898293 6.623034 7.093150 5.173093 2.205622 2.838706 4.215485 5.111264 2.927227 4.112989 8.625485 2.833315 1.105893 6.499184 10.618966 7.039099 11.308652 7.285754 6.823212 3.095814 4.698415 6.105422 2.463878 4.579494 7.605009 3.853091 3.169192 2.658578 0.000000 8.321183 10.395440 10.838877 7.780537 8.362370 7.759376 8.473994 6.248735 2.199639 3.509872 5.545017 5.801697 4.193571 4.529654 9.978140 2.785245 1.106094 8.116962 11.872479 8.640963 12.684846 8.333505 8.286823 2.505460 6.217305 6.650240 3.968470 4.575318 8.999376 3.799677 2.561787 3.156814 1.787210 0.000000 6.909715 9.321439 9.501269 6.753425 7.001301 6.543190 7.264496 5.110591 2.207545 2.800380 4.588707 4.665891 3.470113 3.574964 8.751878 3.524113 1.104937 6.855857 10.785945 7.274198 11.665562 7.255475 7.260104 2.516547 5.317237 5.466138 3.553495 3.732293 7.522433 4.382737 3.800608 3.852006 1.786216 1.792638 0.000000 0.992315 4.375510 3.970021 4.782066 2.822935 2.018009 2.837615 2.538420 6.279790 4.853817 3.650763 2.840881 4.657016 4.058341 3.568867 7.375683 6.768506 3.992330 5.503574 4.700499 6.676526 2.851817 3.779550 6.506146 4.067163 2.658518 5.583848 4.683021 2.683638 7.374106 8.359711 7.477593 6.847673 7.829146 6.302509 0.000000 4.491502 2.122605 2.469150 6.474676 4.921838 4.502512 4.048629 6.003530 10.359688 8.840416 6.826747 6.830140 8.201367 8.205070 2.576452 10.885345 11.161802 6.019447 1.103808 6.965207 2.192286 4.068249 4.551432 10.739352 6.582003 6.548124 8.905645 8.918486 4.762013 10.535100 11.984973 10.722873 11.008032 12.237628 11.026884 5.308940 0.000000 4.960769 2.056586 3.772575 6.845297 5.657252 4.601706 4.424821 5.919919 10.012249 8.555898 6.692722 6.668781 7.969132 7.950309 3.272514 10.317973 11.003760 6.683437 1.101360 7.883982 2.198560 3.807158 4.621062 10.374180 6.514141 6.425238 8.659171 8.632873 5.783206 9.816039 11.403639 10.166400 10.882756 12.029667 11.026056 5.902271 1.810008 0.000000 6.119838 6.679259 5.458737 2.574786 3.372808 5.702114 4.637918 5.759882 8.040150 7.017933 5.180287 6.890948 5.895762 7.438775 5.492493 8.787701 7.663776 2.149429 7.789252 1.099305 7.898296 6.647334 4.629914 8.871393 4.462311 7.537264 5.816588 8.411634 3.642263 9.280153 9.640771 8.225451 6.953824 8.622411 7.384868 5.669670 7.850106 8.681723 0.000000 5.411409 5.871284 4.171883 3.178110 2.771213 5.292436 4.119127 5.790609 8.864754 7.646744 5.625429 6.919189 6.626769 7.751476 4.553505 9.714352 8.686056 2.180425 6.772497 1.105679 6.923926 6.185109 4.439898 9.577745 4.986773 7.333652 6.809455 8.685747 2.577683 10.067586 10.648904 9.266887 8.130121 9.715141 8.309303 5.046338 6.631697 7.746672 1.794107 0.000000 4.964991 6.377719 4.984494 3.186267 2.752693 4.924525 4.188390 5.016744 7.525243 6.422206 4.800976 5.937795 5.563276 6.566503 5.082388 8.529335 7.198771 2.180998 7.508121 1.105142 7.936747 5.975150 4.569736 8.186919 4.409856 6.426644 5.774650 7.432206 2.688505 8.989510 9.396225 8.180591 6.713924 8.202042 6.710232 4.334521 7.393398 8.350086 1.794312 1.788823 0.000000 6.745289 3.444895 4.174023 7.363636 6.492081 6.354058 5.586276 7.712500 11.864311 10.398023 8.220314 8.710143 9.563608 9.986763 4.206790 12.123639 12.690484 7.233062 2.167518 8.218210 1.105860 5.827027 5.632227 12.372504 7.740352 8.604038 10.073723 10.788728 6.539658 11.723278 13.220931 11.793441 12.392192 13.743358 12.717927 7.552289 2.555923 2.539438 8.887978 7.822679 8.906934 0.000000 5.929158 2.798693 2.897381 5.797035 5.038471 5.462888 4.366012 6.784493 10.942465 9.471588 7.134920 7.944357 8.507227 9.194609 3.057183 11.283871 11.598239 5.628447 2.181874 6.530908 1.102739 5.216553 4.391802 11.541553 6.522272 7.985789 8.939846 10.090162 5.108602 11.030983 12.383523 10.877335 11.209928 12.670245 11.584542 6.589384 2.517166 3.111387 7.157585 6.109100 7.286826 1.788552 0.000000 6.271800 2.723782 4.036898 6.148771 5.713725 5.515464 4.674928 6.677163 10.577823 9.170794 6.963848 7.780248 8.241053 8.939755 3.628735 10.700728 11.405036 6.279636 2.183486 7.450599 1.103505 4.994040 4.412962 11.170966 6.403899 7.867270 8.647081 9.814819 6.032642 10.314101 11.785139 10.287797 11.041289 12.428621 11.543642 7.051546 3.108651 2.551617 8.004379 7.254322 8.207519 1.789888 1.795912 0.000000 0.4955230 0.1435357 0.1275082 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= 249 249 249 249 249 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 14878 NPrTT= 75201 LenC2= 12571 LenP2D= 38928. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 6.80D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 246 246 246 246 246 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -977.405000382644 -977.380066007353 0.024934375291 -977.733143211399 -0.353077204046 -977.797985587945 -0.064842376546 -977.904473758792 -0.106488170847 -977.908075062392 -0.003601303600 -977.908387877022 -0.000312814630 -977.908576184194 -0.000188307172 -977.908588209866 -0.000012025672 -977.908691358578 -0.000103148712 -977.908691402168 -0.000000043590 -977.908691697915 -0.000000295746 -977.908691840775 -0.000000142860 -977.908691850679 -0.000000009903 -977.908691851656 -0.000000000978 -977.908691851814 -0.000000000158 -977.908691851783 0.000000000032 -977.908691852 17 9.741032055596e+02 -5.709754056044e+03 2.044451536893e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795342. IVT= 218318 IEndB= 218318 NGot= 939524096 MDV= 398215923 LenX= 398215923 LenY= 398149946 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.04107180e-01 -1.42355025e-01 4.03416028e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.013917504 -0.014830047 0.021939213 0.014940590 -0.006152966 -0.010611773 -0.045297897 0.023019231 0.047458615 0.023284181 0.019935612 -0.062221283 0.004711340 -0.001603428 -0.008892824 -0.005094028 -0.004976715 -0.020099096 0.002102900 0.008563722 -0.009178776 -0.007311885 -0.001010796 -0.000271001 0.003156565 -0.005939514 0.003307296 0.012168281 -0.005285302 0.002313249 -0.004547202 0.010291818 -0.007679073 -0.003827699 -0.007323664 0.005643668 0.001989328 0.004154151 -0.003054468 0.001414949 -0.002412091 0.001197132 0.045946440 -0.013847663 -0.035384964 0.002932888 -0.002474597 -0.004195456 0.003839124 0.002228251 0.003367869 -0.023031776 -0.028919829 0.052008426 0.000827372 -0.010489730 -0.002984033 0.002968612 0.017233630 0.007912619 -0.006990517 0.009026476 -0.001243402 0.003504981 0.011164623 0.002579619 -0.007312909 -0.003887682 0.018258503 -0.004537548 0.005539963 -0.002933269 0.001884712 -0.000594176 0.000817471 -0.001959902 -0.001740561 0.000957732 0.001500740 0.003524442 -0.002210047 0.004112363 -0.003488135 0.001574109 -0.002269457 0.003261562 0.002686864 -0.002362002 -0.004972026 -0.002300476 0.007413779 0.000020453 -0.000410862 -0.002709190 0.005734277 -0.002108907 -0.002804201 0.004646021 -0.003645190 0.007389791 -0.000272019 -0.000919406 -0.001578620 -0.000002883 0.005968223 0.005415700 0.004793783 0.003530250 -0.002573268 -0.000587770 -0.001272250 -0.007774952 0.000139502 0.001172399 -0.000379071 -0.002178295 -0.001876439 -0.004509789 -0.001591362 0.001191740 0.001265631 -0.004107405 0.002734375 -0.004764783 -0.003436239 -0.001571322 -0.000335401 -0.000081909 0.002388596 0.003119334 -0.001070715 -0.003943648 0.062221283 0.012847791 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -977.924725455366 -977.924750847760 -0.000025392394 -977.924750352905 0.000000494855 -977.924751071891 -0.000000718986 -977.924751086543 -0.000000014652 -977.924751107315 -0.000000020772 -977.924751108055 -0.000000000740 -977.924751108134 -0.000000000079 -977.924751108132 0.000000000002 -977.924751108 9 9.731283468665e+02 -5.660639773293e+03 2.020460070028e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795342. IVT= 218318 IEndB= 218318 NGot= 939524096 MDV= 398215923 LenX= 398215923 LenY= 398149946 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.813863 -18.770066 -18.766830 -18.738955 -14.032047 -10.036962 -10.008340 -9.965585 -9.962545 -9.961070 -9.913042 -9.908528 -9.907112 -9.904600 -9.901607 -9.900697 -9.898161 -9.898040 -9.897390 -9.882007 -9.881571 -1.016723 -0.952321 -0.939721 -0.935669 -0.852405 -0.778396 -0.733707 -0.720966 -0.698658 -0.675035 -0.669610 -0.653655 -0.611387 -0.605864 -0.585423 -0.551455 -0.542637 -0.535076 -0.515873 -0.501610 -0.478144 -0.464234 -0.447234 -0.435092 -0.428005 -0.422513 -0.412110 -0.407693 -0.404629 -0.392854 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0.81402 0.74942 0.55570 0.92279 0.89520 0.79602 0.05048 0.16221 0.24515 1.17437 0.81395 0.74818 0.56891 0.92176 0.89747 0.79837 0.11460 0.17071 0.23530 1.17439 0.81401 0.74933 0.56965 0.92191 0.89305 0.79777 0.13700 0.18398 0.23163 1.17464 0.81377 0.80292 0.25886 0.91548 0.74644 0.76856 0.07023 0.13158 0.09217 1.17428 0.81433 0.72649 0.69085 0.91523 0.92151 0.86098 0.21638 0.24027 0.13229 1.17428 0.81433 0.72652 0.69069 0.90719 0.88187 0.90832 0.20453 0.16667 0.21884 1.17460 0.81420 0.79790 0.22912 0.74162 0.84823 0.87257 0.13592 0.07509 0.04092 1.17445 0.81419 0.75212 0.60663 0.68523 0.91426 0.97115 0.05489 0.13790 0.14286 1.17418 0.81431 0.72477 0.72200 0.93249 0.91238 0.89643 0.21438 0.21013 0.18819 1.17423 0.81440 0.72785 0.67534 0.90544 0.90158 0.91282 0.18057 0.17815 0.19092 0.51218 0.21690 0.50059 0.21648 0.51800 0.27565 0.51051 0.20159 0.51392 0.22123 0.51668 0.24832 0.51654 0.25090 0.48900 0.18718 0.51085 0.26214 0.51101 0.27773 0.51129 0.27535 0.51129 0.27391 0.51097 0.27723 0.51101 0.26386 0.48593 0.17347 0.51027 0.25152 0.51583 0.25782 0.50532 0.23242 0.50456 0.25560 0.50514 0.25655 0.50669 0.27432 0.50839 0.24093 0.50833 0.26096 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.441269 -0.265195 -0.238638 -0.293730 -0.371977 -0.191253 -0.227675 0.358957 -0.234574 0.552758 -0.424469 -0.365373 -0.443621 -0.472700 0.225349 -0.692598 -0.693227 0.269833 -0.253675 -0.789264 -0.661290 0.270929 0.282930 0.206356 0.287905 0.264845 0.234994 0.232559 0.323825 0.227004 0.211262 0.213361 0.214803 0.211794 0.225130 0.340598 0.238211 0.226347 0.262256 0.239839 0.238312 0.218983 0.250683 0.230705 0.00000 -3.29951267e-02 -3.73848991e-01 3.49904457e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0839 -0.9502 0.8894 1.3042 -109.8763 -127.4852 -120.8240 0.7407 8.0382 8.7836 9.5189 -8.0901 -1.4289 0.7407 8.0382 8.7836 -41.9977 1.3512 15.3168 -13.9864 -35.3883 -59.9804 -22.0531 15.8818 21.0550 -24.8105 -8091.7103 -1916.8947 -1000.4211 402.9084 235.3188 238.5630 -114.6184 -13.0928 -186.2039 -1708.2020 -1627.3381 -476.5957 -37.0848 -0.0297 83.6519 0 -977.9247511 3.803E-9 1.383E-5 7.0770848,-6.0147651,-1.0623197,0.5506924,5.9761865,6.5304217 C01 [X(C16H23N1O4)] -0.0329951 -0.373849 0.3499045 @ 0.000006977 0.000030478 -0.000023506 -0.000034590 0.000020926 0.000008722 0.000018468 -0.000025011 -0.000037747 -0.000022746 -0.000014500 0.000053018 -0.000015867 0.000018204 -0.000026201 0.000025770 -0.000015792 -0.000004171 0.000007685 -0.000006182 0.000053463 0.000021813 0.000008539 -0.000013906 -0.000011317 0.000025826 0.000001049 -0.000016658 0.000001843 -0.000014239 0.000003228 -0.000018817 0.000002754 0.000004070 0.000004244 -0.000011711 0.000002046 -0.000009252 0.000007417 0.000001372 0.000004867 -0.000003292 -0.000014866 0.000007193 0.000036057 -0.000001455 0.000002874 -0.000010647 -0.000000639 0.000000410 -0.000002065 0.000002732 0.000000379 -0.000025434 -0.000032001 0.000000574 -0.000001872 -0.000006824 -0.000007546 0.000002728 0.000031085 -0.000003693 0.000004809 0.000004264 -0.000011719 0.000000853 0.000010762 0.000003863 -0.000014315 0.000008268 -0.000004795 -0.000001214 -0.000003234 0.000006929 0.000012305 0.000005952 0.000002301 -0.000003731 -0.000006120 -0.000000985 0.000007263 -0.000003532 0.000007670 -0.000007825 -0.000003597 -0.000005917 -0.000005079 0.000006612 0.000016852 0.000000562 -0.000012199 0.000008329 -0.000004697 0.000003932 -0.000004465 0.000004737 0.000003897 -0.000004882 0.000002903 -0.000011145 0.000007084 -0.000002488 0.000005574 0.000003108 -0.000015748 -0.000000127 -0.000007553 0.000001594 0.000007218 -0.000002490 -0.000003195 0.000006214 -0.000011497 -0.000006861 -0.000004384 -0.000007087 0.000009991 0.000008144 -0.000014170 0.000003732 0.000007360 0.000001960 -0.000001177 0.000008659 -0.000004616 0.000013505 -0.000001168 -0.000002880 0.000001581 -0.000009630 -0.000000605 0.000012078 270.17549999999983 AuxInfo=1/0/N:21,16,17,20,19,13,14,11,12,9,18,10,8,7,6,15,5,4,1,3,2/E:(2,3)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,16.3,18.1,20.1/rA:44OOO1O1NCCC3CC3C3C3C3C3C3CCC3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s5s6;s6;;s9;s8;s8;s10s11;s10s12;s2s3s7;s9;s9;s4s5;s2;s18;s19;s6;s7;s9;s11;s12;s13;s14;s5;s16;s16;s16;s17;s17;s17;s1;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000276819 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C16H23NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.17549999999983 0 1 AuxInfo=1/0/N:21,16,17,20,19,13,14,11,12,9,18,10,8,7,6,15,5,4,1,3,2/E:(2,3)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,16.3,18.1,20.1/rA:44OOO1O1NCCC3CC3C3C3C3C3C3CCC3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s5s6;s6;;s9;s8;s8;s10s11;s10s12;s2s3s7;s9;s9;s4s5;s2;s18;s19;s6;s7;s9;s11;s12;s13;s14;s5;s16;s16;s16;s17;s17;s17;s1;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20237.inp" -scrdir="/scratch/" chk=000276819-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 000276819 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000179 0.000047 0.086275 0.022851 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.254154e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1689.1265836239 256 596 256 79 79 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 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.17549999999983 AuxInfo=1/0/N:21,16,17,20,19,13,14,11,12,9,18,10,8,7,6,15,5,4,1,3,2/E:(2,3)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,16.3,18.1,20.1/rA:44OOO1O1NCCC3CC3C3C3C3C3C3CCC3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s5s6;s6;;s9;s8;s8;s10s11;s10s12;s2s3s7;s9;s9;s4s5;s2;s18;s19;s6;s7;s9;s11;s12;s13;s14;s5;s16;s16;s16;s17;s17;s17;s1;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.555632 0.000000 3.505706 2.334903 0.000000 4.907522 4.821999 4.482526 0.000000 2.935381 3.654766 2.747869 2.329707 0.000000 1.482285 2.923712 3.500526 3.956161 2.531899 0.000000 2.476970 2.402411 2.479265 2.857504 1.463393 1.563798 0.000000 2.483621 4.274558 4.905647 3.977591 3.210325 1.528991 2.623570 0.000000 6.592042 8.509448 9.225666 6.688321 7.007421 5.929929 6.823401 4.403708 0.000000 5.108163 7.014134 7.712238 5.500309 5.585181 4.399370 5.325211 2.872703 1.531017 0.000000 3.733378 4.907422 5.502791 3.240211 3.383678 2.602341 3.035737 1.417802 3.877676 2.470346 0.000000 2.886991 5.288529 5.968467 5.318633 4.424772 2.523374 3.907403 1.420073 3.868736 2.464441 2.436914 0.000000 4.865921 6.265460 6.903849 4.196168 4.658554 3.885542 4.444181 2.455570 2.573457 1.418294 1.411705 2.806947 0.000000 4.256260 6.568388 7.279796 5.944708 5.460111 3.835997 5.078921 2.461574 2.566076 1.418029 2.816100 1.410767 2.426471 0.000000 2.958842 1.385724 1.252050 3.969055 2.434000 2.527185 1.537707 3.928483 8.258187 6.741671 4.516811 5.050499 5.927194 6.342885 0.000000 7.541470 8.918762 9.914571 7.170818 7.807852 6.654258 7.452792 5.177061 1.552277 2.549229 4.469649 4.816507 3.158223 3.635366 8.847040 0.000000 7.259057 9.333826 9.734521 6.755482 7.261675 6.684637 7.378348 5.185119 1.552473 2.550855 4.479841 4.819695 3.166768 3.633884 8.884312 2.555107 0.000000 4.231711 4.641909 3.777264 1.269398 1.391627 3.629404 2.499455 3.896490 7.021152 5.745022 3.541932 5.165274 4.616217 5.949803 3.514186 7.733286 7.053003 0.000000 4.642171 1.500114 2.787227 6.117327 4.889350 4.302202 3.805235 5.709577 9.952890 8.459840 6.404128 6.615670 7.754696 7.930620 2.458422 10.337354 10.814074 5.875465 0.000000 5.146161 5.897660 4.539446 2.460130 2.457268 4.876334 3.838290 5.106560 7.855044 6.698575 4.774832 6.221084 5.660893 6.920546 4.633828 8.698786 7.622560 1.524952 6.991423 0.000000 5.898340 2.490697 3.362056 6.279860 5.474205 5.386623 4.540047 6.708039 10.839640 9.375621 7.153032 7.771824 8.499474 9.025144 3.231330 11.110108 11.629944 6.186682 1.530278 7.239585 0.000000 2.041997 2.452882 3.713375 4.703441 3.432322 1.104686 2.160012 2.170312 6.352522 4.855453 3.229334 2.897438 4.433671 4.201714 2.615052 6.908500 7.297571 4.520657 3.734597 5.841775 4.923543 0.000000 3.432557 2.623702 3.187853 2.378692 2.088084 2.194778 1.105676 2.823123 6.644332 5.211832 2.782842 4.214034 4.143640 5.211631 2.158777 7.068311 7.218611 2.547983 4.058666 4.048327 4.535234 2.562500 0.000000 6.819657 8.989448 9.730657 7.571509 7.631756 6.334974 7.405697 4.851862 1.109094 2.143496 4.613818 4.006712 3.453406 2.597400 8.777337 2.163572 2.163520 7.791071 10.386459 8.602585 11.383165 6.694190 7.340666 0.000000 4.100684 4.616428 5.102817 2.258579 2.947771 2.855324 2.688154 2.192479 4.735748 3.448292 1.095743 3.441477 2.162727 3.911308 4.154350 5.167613 5.170405 2.819339 6.103859 4.155756 6.644509 3.487013 2.150326 5.573471 0.000000 2.577556 5.275166 5.935400 6.063674 4.802927 2.691201 4.220256 2.175050 4.742947 3.454510 3.429339 1.096037 3.902957 2.177775 5.102958 5.710443 5.716354 5.753490 6.452634 6.756764 7.748318 2.874686 4.719082 4.683296 4.350420 0.000000 5.816491 6.908238 7.508004 4.186120 5.159055 4.761485 5.059907 3.438025 2.785930 2.182189 2.162256 3.903329 1.096560 3.427200 6.552837 3.037119 3.044349 4.825580 8.398874 5.787383 8.990162 5.312584 4.587267 3.840464 2.461487 4.999335 0.000000 4.895226 7.399934 8.126396 7.022447 6.420501 4.695226 6.040979 3.450177 2.764791 2.176956 3.913478 2.172245 3.424568 1.097424 7.222405 3.865653 3.861514 6.970472 8.693427 7.871823 9.869595 4.968699 6.243168 2.329668 5.008730 2.500682 4.341011 0.000000 2.878676 3.925209 2.457719 3.222557 1.024147 2.982364 2.117832 3.838372 7.688594 6.265844 4.235271 4.877084 5.474685 5.984097 2.577039 8.602054 7.901284 2.085234 4.959232 2.579247 5.609476 3.853899 2.966550 8.227207 3.923998 5.069692 6.037648 6.856735 0.000000 7.404904 8.588628 9.808055 7.443785 7.938606 6.483266 7.386170 5.090222 2.207036 2.793679 4.564237 4.655871 3.449903 3.574687 8.679364 1.104863 3.524047 8.008498 9.944531 9.105854 10.753476 6.563148 6.993674 2.519633 5.304518 5.452030 3.535793 3.739339 8.735312 0.000000 8.567967 10.023683 11.001685 8.147827 8.843150 7.732753 8.539838 6.241760 2.199626 3.508576 5.538192 5.797207 4.189132 4.528647 9.945328 1.106007 2.789324 8.718339 11.438797 9.608447 12.209539 7.993378 8.157480 2.502459 6.217389 6.642421 3.966957 4.575112 9.622696 1.792641 0.000000 7.628184 8.684804 9.658560 6.561754 7.499082 6.597459 7.179875 5.170640 2.205259 2.840838 4.209700 5.113635 2.922084 4.118746 8.591990 1.105832 2.829140 7.264899 10.119577 8.240135 10.757556 6.886266 6.663477 3.095649 4.700490 6.105229 2.457560 4.586663 8.364590 1.786117 1.787137 0.000000 7.331092 9.121097 9.459524 6.080843 6.898293 6.623034 7.093150 5.173093 2.205623 2.838706 4.215485 5.111265 2.927226 4.112990 8.625485 2.833316 1.105893 6.499183 10.618966 7.039099 11.308652 7.285754 6.823212 3.095814 4.698414 6.105422 2.463878 4.579494 7.605009 3.853092 3.169192 2.658578 0.000000 8.321183 10.395439 10.838876 7.780536 8.362370 7.759376 8.473994 6.248735 2.199639 3.509872 5.545017 5.801697 4.193571 4.529654 9.978140 2.785245 1.106094 8.116962 11.872479 8.640963 12.684846 8.333505 8.286822 2.505460 6.217304 6.650240 3.968470 4.575318 8.999376 3.799678 2.561788 3.156814 1.787210 0.000000 6.909716 9.321439 9.501269 6.753426 7.001302 6.543190 7.264496 5.110592 2.207544 2.800379 4.588707 4.665891 3.470112 3.574964 8.751878 3.524113 1.104937 6.855857 10.785945 7.274198 11.665562 7.255476 7.260104 2.516547 5.317237 5.466138 3.553494 3.732293 7.522433 4.382737 3.800608 3.852005 1.786216 1.792637 0.000000 0.992315 4.375510 3.970020 4.782067 2.822935 2.018009 2.837615 2.538420 6.279790 4.853817 3.650763 2.840881 4.657016 4.058341 3.568867 7.375683 6.768506 3.992331 5.503574 4.700499 6.676526 2.851817 3.779550 6.506146 4.067163 2.658517 5.583848 4.683021 2.683637 7.374107 8.359712 7.477593 6.847673 7.829146 6.302510 0.000000 4.491502 2.122605 2.469151 6.474677 4.921838 4.502512 4.048630 6.003531 10.359688 8.840416 6.826747 6.830140 8.201368 8.205070 2.576453 10.885346 11.161802 6.019449 1.103808 6.965207 2.192286 4.068249 4.551432 10.739352 6.582004 6.548124 8.905646 8.918486 4.762014 10.535101 11.984973 10.722873 11.008033 12.237629 11.026885 5.308940 0.000000 4.960768 2.056586 3.772576 6.845297 5.657252 4.601706 4.424822 5.919919 10.012249 8.555899 6.692722 6.668780 7.969132 7.950308 3.272514 10.317973 11.003760 6.683438 1.101360 7.883982 2.198560 3.807158 4.621062 10.374180 6.514141 6.425237 8.659172 8.632872 5.783206 9.816039 11.403639 10.166400 10.882756 12.029667 11.026056 5.902271 1.810008 0.000000 6.119838 6.679259 5.458737 2.574786 3.372809 5.702114 4.637918 5.759882 8.040151 7.017933 5.180287 6.890948 5.895762 7.438774 5.492493 8.787701 7.663775 2.149429 7.789252 1.099306 7.898296 6.647334 4.629914 8.871393 4.462311 7.537264 5.816588 8.411634 3.642264 9.280153 9.640771 8.225450 6.953824 8.622410 7.384868 5.669670 7.850107 8.681724 0.000000 5.411409 5.871284 4.171883 3.178110 2.771214 5.292437 4.119127 5.790610 8.864755 7.646745 5.625429 6.919189 6.626770 7.751476 4.553505 9.714353 8.686056 2.180425 6.772497 1.105679 6.923927 6.185110 4.439898 9.577745 4.986774 7.333652 6.809456 8.685747 2.577684 10.067586 10.648905 9.266888 8.130121 9.715141 8.309304 5.046338 6.631697 7.746672 1.794107 0.000000 4.964991 6.377719 4.984494 3.186268 2.752694 4.924526 4.188390 5.016744 7.525244 6.422206 4.800977 5.937795 5.563276 6.566503 5.082388 8.529336 7.198771 2.180997 7.508120 1.105142 7.936747 5.975150 4.569736 8.186919 4.409856 6.426644 5.774651 7.432206 2.688505 8.989510 9.396225 8.180591 6.713924 8.202042 6.710233 4.334521 7.393398 8.350086 1.794312 1.788823 0.000000 6.745289 3.444895 4.174023 7.363636 6.492080 6.354058 5.586276 7.712500 11.864311 10.398023 8.220314 8.710142 9.563608 9.986763 4.206790 12.123640 12.690483 7.233062 2.167518 8.218210 1.105860 5.827026 5.632227 12.372504 7.740352 8.604038 10.073724 10.788728 6.539658 11.723278 13.220930 11.793441 12.392192 13.743358 12.717928 7.552289 2.555923 2.539439 8.887979 7.822679 8.906935 0.000000 5.929158 2.798693 2.897382 5.797035 5.038470 5.462888 4.366012 6.784493 10.942466 9.471589 7.134920 7.944357 8.507228 9.194608 3.057183 11.283872 11.598239 5.628448 2.181874 6.530907 1.102740 5.216553 4.391802 11.541554 6.522273 7.985789 8.939846 10.090161 5.108602 11.030983 12.383523 10.877335 11.209928 12.670245 11.584542 6.589384 2.517166 3.111388 7.157585 6.109100 7.286825 1.788552 0.000000 6.271800 2.723782 4.036898 6.148771 5.713725 5.515464 4.674928 6.677163 10.577824 9.170794 6.963848 7.780248 8.241054 8.939755 3.628735 10.700729 11.405036 6.279637 2.183486 7.450598 1.103505 4.994040 4.412963 11.170966 6.403900 7.867270 8.647081 9.814818 6.032642 10.314101 11.785138 10.287797 11.041289 12.428621 11.543642 7.051546 3.108651 2.551617 8.004379 7.254323 8.207519 1.789888 1.795913 0.000000 C16H23NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.17549999999983 AuxInfo=1/0/N:21,16,17,20,19,13,14,11,12,9,18,10,8,7,6,15,5,4,1,3,2/E:(2,3)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,16.3,18.1,20.1/rA:44OOO1O1NCCC3CC3C3C3C3C3C3CCC3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s5s6;s6;;s9;s8;s8;s10s11;s10s12;s2s3s7;s9;s9;s4s5;s2;s18;s19;s6;s7;s9;s11;s12;s13;s14;s5;s16;s16;s16;s17;s17;s17;s1;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4955229 0.1435357 0.1275082 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= 14878 NPrTT= 75201 LenC2= 12571 LenP2D= 38928. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 6.80D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 246 246 246 246 246 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -977.429922190978 -977.321065834104 0.108856356873 -977.710355106261 -0.389289272156 -977.800615306300 -0.090260200039 -977.917674612655 -0.117059306356 -977.923260139830 -0.005585527174 -977.924224908866 -0.000964769037 -977.924594497827 -0.000369588960 -977.924615977463 -0.000021479636 -977.924731078040 -0.000115100576 -977.924730910853 0.000000167187 -977.924731541533 -0.000000630681 -977.924731701111 -0.000000159577 -977.924731726245 -0.000000025134 -977.924731731616 -0.000000005371 -977.924731731739 -0.000000000123 -977.924731731758 -0.000000000019 -977.924731731758 0.000000000000 -977.924731732 18 9.731284407675e+02 -5.660639519386e+03 2.020459763263e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549795770. IVT= 218746 IEndB= 218746 NGot= 939524096 MDV= 398215495 LenX= 398215495 LenY= 398149518 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= 32896 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523396 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549589964. 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.40D-14 1.00D-09 XBig12= 3.10D+02 7.26D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.40D-14 1.00D-09 XBig12= 9.77D+01 2.47D+00. 132 vectors produced by pass 2 Test12= 1.40D-14 1.00D-09 XBig12= 2.24D-01 4.96D-02. 132 vectors produced by pass 3 Test12= 1.40D-14 1.00D-09 XBig12= 7.29D-05 8.84D-04. 77 vectors produced by pass 4 Test12= 1.40D-14 1.00D-09 XBig12= 8.85D-09 9.82D-06. 3 vectors produced by pass 5 Test12= 1.40D-14 1.00D-09 XBig12= 9.88D-13 7.50D-08. 3 vectors produced by pass 6 Test12= 1.40D-14 1.00D-09 XBig12= 7.19D-16 2.17D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 611 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 246.890 5.962 176.032 -9.036 -9.040 159.310 367.183 1.261 295.984 -35.652 -41.048 318.636 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3973.700S 2018-03-21T05:58:08.000+01:00 -18.81387 -18.77006 -18.76684 -18.73896 -14.03206 -10.03696 -10.00836 -9.96559 -9.96254 -9.96107 -9.91305 -9.90853 -9.90711 -9.90460 -9.90160 -9.90069 -9.89816 -9.89804 -9.89739 -9.88200 -9.88157 -1.01672 -0.95233 -0.93972 -0.93567 -0.85241 -0.77839 -0.73371 -0.72096 -0.69866 -0.67504 -0.66961 -0.65366 -0.61139 -0.60586 -0.58542 -0.55146 -0.54264 -0.53508 -0.51587 -0.50161 -0.47814 -0.46424 -0.44724 -0.43509 -0.42801 -0.42251 -0.41211 -0.40769 -0.40463 -0.39285 -0.39214 -0.38178 -0.37803 -0.37466 -0.36415 -0.36369 -0.35982 -0.35415 -0.34959 -0.34366 -0.33844 -0.33603 -0.32826 -0.32049 -0.31254 -0.30274 -0.30023 -0.29383 -0.29020 -0.27978 -0.27504 -0.26418 -0.24286 -0.23821 -0.22474 -0.22202 -0.20926 -0.20845 -0.05353 -0.03999 -0.03389 -0.03019 0.03675 0.04499 0.07232 0.08551 0.08762 0.09397 0.09649 0.09925 0.10717 0.11248 0.11418 0.11834 0.12393 0.13284 0.13527 0.14034 0.14889 0.15151 0.15197 0.15890 0.16325 0.16557 0.17185 0.17228 0.17553 0.17792 0.18090 0.18883 0.19006 0.19315 0.19591 0.20104 0.21199 0.21519 0.22004 0.22806 0.23299 0.23809 0.24764 0.25178 0.25554 0.26073 0.26170 0.27329 0.27895 0.28122 0.28422 0.28892 0.29233 0.29860 0.30352 0.31154 0.31884 0.32990 0.33198 0.34114 0.34277 0.36017 0.36584 0.37043 0.37530 0.38158 0.38905 0.40165 0.40262 0.40652 0.41048 0.41684 0.42735 0.43140 0.43896 0.44551 0.44866 0.45185 0.46301 0.47032 0.48535 0.49960 0.50658 0.51503 0.51990 0.52422 0.54487 0.55357 0.56509 0.57698 0.59117 0.60406 0.61633 0.63668 0.64604 0.65235 0.66441 0.69031 0.69615 0.71300 0.75334 0.76226 0.77258 0.77319 0.79326 0.80914 0.82476 0.83243 0.83880 0.85029 0.86031 0.88242 0.88757 0.89841 0.90979 0.92208 0.93435 0.95157 0.95408 0.96257 0.98250 1.00091 1.00415 1.01688 1.04187 1.04898 1.06021 1.06758 1.07220 1.07832 1.08699 1.08893 1.09513 1.10852 1.11153 1.12413 1.13170 1.13579 1.15708 1.19754 1.20807 1.21014 1.23473 1.23822 1.27745 1.31374 1.33065 1.36156 1.40986 1.44169 1.48776 1.53197 1.67212 1.68271 1.71744 1.74861 22.32809 22.39964 22.46159 22.48252 22.53472 22.57887 22.59057 22.60839 22.60974 22.62599 22.63521 22.64954 22.68723 22.69147 22.75401 22.80802 31.48350 41.49194 41.51237 41.53788 41.56283 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.441259 -0.265255 -0.238683 -0.293673 -0.371934 -0.191242 -0.227601 0.358766 -0.234349 0.552712 -0.424449 -0.365302 -0.443572 -0.472774 0.225440 -0.692622 -0.693312 0.269644 -0.253553 -0.789245 -0.661186 0.270953 0.282928 0.206334 0.287933 0.264806 0.235007 0.232600 0.323845 0.226992 0.211243 0.213333 0.214800 0.211778 0.225142 0.340591 0.238176 0.226310 0.262254 0.239841 0.238315 0.218950 0.250646 0.230673 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O N C C C C C C C C C C C C C C C C -0.100668 -0.265255 -0.238683 -0.293673 -0.048090 0.079711 0.055327 0.358766 -0.028014 0.552712 -0.136516 -0.100496 -0.208565 -0.240175 0.225440 -0.041054 -0.041592 0.269644 0.210933 -0.048834 0.039082 0.00000 -4.76449788e-03 -2.20310681e-01 4.63458000e-01 2.46889960e+02 5.96244766e+00 1.76031538e+02 -9.03562241e+00 -9.04041651e+00 1.59309675e+02 -78.0016 -18.5121 -5.5049 -1.5795 -0.0006 -0.0006 -0.0003 7.9349 17.5057 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -77.9931 -11.5344 17.1896 39.0395 41.7947 48.3141 70.0066 76.0638 79.1042 86.6874 108.0714 115.2724 148.1524 169.3059 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