Gaussian 09 GINC-KIMIK2019 CBGUSER 000296682 EM64L-G09RevD.01 22-Apr-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 246.19869999999986 0 1 AuxInfo=1/0/N:20,19,17,18,15,16,13,14,11,12,3,4,8,5,10,9,6,7,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,15.3,16.3,17.3,18.3,20.1/rA:37O1NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s2s3;s2;s5;s1s6;s6;s7;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15s16;s17s18;s3;s3;s4;s4;s5;s5;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15332.inp" -scrdir="/scratch/" chk=000296682.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 000296682 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 7 3 4 5 4 21 22 23 24 6 25 26 7 8 9 10 27 11 12 13 14 15 28 16 29 17 30 18 31 19 32 19 33 20 34 20 35 36 37 1.2126 1.4954 1.4954 1.4887 1.5129 1.0942 1.0901 1.0924 1.093 1.5068 1.1133 1.1189 1.5084 1.3373 1.4917 1.475 1.0963 1.4016 1.4038 1.4035 1.4039 1.3978 1.0945 1.3964 1.0921 1.3973 1.089 1.3971 1.0887 1.3987 1.0884 1.3996 1.0885 1.3986 1.0892 1.3988 1.0891 1.0895 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 2 2 4 4 21 2 2 3 3 23 2 2 2 6 6 25 5 5 7 1 1 6 6 6 10 7 7 11 8 8 13 9 9 15 9 9 16 10 10 17 10 10 18 11 11 19 12 12 19 13 13 20 14 14 20 15 15 16 17 17 18 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 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 19 19 19 20 20 20 5 5 21 22 21 22 22 23 24 23 24 24 6 25 26 25 26 26 7 8 8 6 9 9 10 27 27 11 12 12 13 14 14 15 28 28 16 29 29 17 30 30 18 31 31 19 32 32 19 33 33 20 34 34 20 35 35 16 36 36 18 37 37 116.7736 117.4857 114.8086 121.4446 120.4492 120.3368 111.3186 121.1729 115.0759 120.4324 120.3621 111.3094 108.053 114.6374 107.3998 110.3533 110.133 106.1842 114.1646 125.1716 120.6464 120.4934 122.5639 116.935 124.8324 121.2594 113.9081 120.9781 118.8772 120.1292 120.4053 119.6396 119.943 119.7419 119.9747 120.2746 119.8983 119.5192 120.5811 119.8433 119.9325 120.2222 119.8427 119.9086 120.2487 120.1002 119.8544 120.0449 119.9321 119.9883 120.078 120.2314 119.8096 119.9588 120.229 119.8325 119.9381 120.1872 119.937 119.8751 119.9095 120.0471 120.043 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 5 3 3 3 4 4 4 21 21 22 22 2 2 25 25 26 26 5 5 8 8 5 5 7 7 1 1 6 6 6 6 27 27 7 7 12 12 7 7 11 11 8 8 14 14 8 8 13 13 9 9 28 28 9 9 29 29 10 10 30 30 10 10 31 31 11 11 32 32 12 12 33 33 13 13 34 34 14 14 35 35 2 2 2 2 2 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 3 3 4 4 5 5 5 5 5 5 4 4 4 4 6 6 6 6 6 6 7 7 7 7 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 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 22 23 24 6 25 26 6 25 26 23 24 23 24 7 8 7 8 7 8 1 9 1 9 10 27 10 27 11 12 11 12 13 14 13 14 15 28 15 28 16 29 16 29 17 30 17 30 18 31 18 31 19 32 19 32 19 33 19 33 20 34 20 34 20 35 20 35 16 36 16 36 15 36 15 36 18 37 18 37 17 37 17 37 139.8423 1.0689 -2.4576 -141.2224 163.1116 39.6114 -78.1033 93.8436 -29.6566 -147.3713 -146.7428 -0.3757 -0.3716 145.9955 88.3758 -93.1389 -145.5685 32.9168 -28.6557 149.8296 65.0969 -115.8866 -113.464 65.5526 -0.8147 179.2981 177.579 -2.3083 -147.1411 31.4267 33.8644 -147.5678 -73.8753 107.3904 106.0192 -72.7151 179.343 0.4204 0.7929 -178.1296 -179.8424 -0.2669 -1.2621 178.3134 -178.9516 0.5255 -0.2211 179.2559 179.1232 -0.9359 0.383 -179.6761 0.1058 -179.6361 179.0251 -0.7169 0.8292 -179.6252 -178.7418 0.8038 -0.0838 179.7725 -179.5593 0.297 -0.2409 179.9898 179.8185 0.0491 -0.538 179.7642 179.2035 -0.4944 0.0679 179.766 -179.4772 0.2208 0.2266 179.9821 -179.6295 0.126 -0.0635 -179.819 179.7056 -0.0499 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 196 222 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 37 37 37 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= 11935 NPrTT= 61197 LenC2= 10686 LenP2D= 34607. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 9.32D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00172 0.00494 0.00520 0.00798 0.01531 0.01590 0.01819 0.01879 0.02056 0.02066 0.02073 0.02085 0.02090 0.02100 0.02106 0.02107 0.02110 0.02113 0.02114 0.02116 0.02118 0.02121 0.02123 0.02322 0.02420 0.02542 0.03464 0.03513 0.03701 0.04378 0.04632 0.04876 0.05862 0.06693 0.09260 0.11158 0.12079 0.12730 0.15000 0.15111 0.15830 0.15986 0.15997 0.15999 0.15999 0.16000 0.16002 0.16008 0.16016 0.16085 0.16107 0.17841 0.20237 0.21991 0.21999 0.22011 0.22122 0.22648 0.23387 0.23662 0.23702 0.24250 0.24790 0.25141 0.26697 0.28708 0.30155 0.30210 0.31625 0.31882 0.32012 0.32494 0.33116 0.33892 0.34199 0.34334 0.34378 0.34468 0.34531 0.34569 0.34801 0.34876 0.34904 0.34916 0.34949 0.34967 0.34993 0.35006 0.35069 0.36069 0.40522 0.41353 0.41616 0.41967 0.43126 0.44480 0.45425 0.45564 0.45616 0.45877 0.46001 0.46196 0.47184 0.61147 0.88937 RFO step: Lambda=-3.31477573D-08. 1 2 0.00088680 0.00000033 0.00000019 0.00000007 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 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 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 2.40129 2.84753 2.85300 2.83569 2.87937 2.06778 2.07779 2.07693 2.06848 2.86816 2.09798 2.08901 2.85475 2.59309 2.84167 2.79798 2.07948 2.68458 2.68472 2.69273 2.69345 2.66833 2.06940 2.66248 2.06954 2.66732 2.06893 2.66460 2.07307 2.67300 2.07058 2.67696 2.07030 2.67277 2.07072 2.67392 2.07051 2.07101 2.07025 2.01544 2.01695 2.01471 2.06438 2.10003 2.04242 2.00611 2.06170 2.01213 2.04730 2.09615 2.00946 1.86780 1.95768 1.86628 1.95891 1.90307 1.90706 1.98796 2.21305 2.08148 2.07417 2.09967 2.10893 2.25857 2.03387 1.99074 2.13193 2.06725 2.08237 2.15576 2.06640 2.05990 2.09821 2.08601 2.09832 2.10148 2.06508 2.11660 2.10818 2.08845 2.08506 2.11443 2.07849 2.09019 2.09645 2.09290 2.09381 2.09479 2.09449 2.09389 2.10187 2.08775 2.09346 2.09626 2.09162 2.09526 2.09283 2.09508 2.09524 2.08485 2.09922 2.09893 2.47834 0.00306 -0.01144 -2.48520 2.80913 0.65352 -1.43679 1.62105 -0.53456 -2.62486 -2.58710 0.00292 -0.00656 2.58347 1.19630 -1.98585 -2.93203 0.16900 -0.81651 2.28452 0.71294 -2.45956 -2.39142 0.71926 -0.11422 3.03242 2.98487 -0.15168 -2.65648 0.42314 0.51646 -2.68710 -0.66340 2.53021 2.47325 -0.61632 3.08683 -0.01635 0.00773 -3.09545 -3.10263 0.03047 -0.02121 3.11189 -3.12356 -0.04105 -0.03382 3.04870 3.13767 -0.01674 0.04521 -3.10920 0.01031 -3.12372 3.11322 -0.02081 0.01660 -3.13051 -3.11625 0.01983 0.00131 3.12735 -3.08131 0.04473 -0.02395 3.12756 3.13054 -0.00113 -0.01504 3.13559 3.11898 -0.01357 0.00161 3.13416 -3.13447 -0.00192 0.02090 -3.14107 -3.10509 0.01613 -0.00969 -3.13091 3.12197 0.00074 -0.00007 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00000 0.00000 -0.00002 0.00001 0.00003 -0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00003 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0.00009 -0.00012 -0.00029 -0.00091 -0.00084 -0.00095 -0.00078 -0.00071 -0.00083 0.00009 -0.00016 0.00004 -0.00021 0.00058 0.00050 0.00051 0.00043 0.00052 0.00044 -0.00051 -0.00077 -0.00043 -0.00069 0.00000 0.00020 -0.00008 0.00012 0.00046 0.00040 0.00072 0.00066 -0.00016 -0.00018 -0.00036 -0.00038 -0.00005 -0.00009 0.00001 -0.00002 0.00001 0.00000 -0.00004 -0.00005 -0.00005 -0.00008 -0.00003 -0.00006 0.00000 0.00002 -0.00001 0.00001 0.00003 0.00003 0.00007 0.00007 0.00003 0.00005 0.00004 0.00006 0.00005 0.00001 0.00009 0.00004 0.00003 0.00002 0.00000 -0.00001 -0.00004 -0.00004 -0.00004 -0.00004 0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00005 -0.00001 -0.00005 0.00001 -0.00004 2.40120 2.84750 2.85307 2.83569 2.87930 2.06778 2.07780 2.07692 2.06849 2.86821 2.09797 2.08902 2.85466 2.59307 2.84182 2.79800 2.07950 2.68451 2.68475 2.69283 2.69332 2.66838 2.06941 2.66247 2.06954 2.66727 2.06891 2.66466 2.07307 2.67298 2.07058 2.67699 2.07030 2.67281 2.07072 2.67388 2.07051 2.07101 2.07025 2.01529 2.01683 2.01471 2.06441 2.10008 2.04243 2.00604 2.06178 2.01223 2.04732 2.09606 2.00941 1.86775 1.95766 1.86637 1.95888 1.90301 1.90712 1.98788 2.21302 2.08159 2.07433 2.09961 2.10882 2.25864 2.03382 1.99072 2.13203 2.06717 2.08235 2.15560 2.06652 2.05994 2.09824 2.08610 2.09821 2.10149 2.06509 2.11658 2.10817 2.08835 2.08517 2.11439 2.07857 2.09015 2.09646 2.09284 2.09386 2.09480 2.09446 2.09391 2.10183 2.08781 2.09344 2.09628 2.09162 2.09525 2.09280 2.09510 2.09525 2.08488 2.09921 2.09891 2.47834 0.00316 -0.01156 -2.48549 2.80821 0.65268 -1.43774 1.62027 -0.53527 -2.62569 -2.58701 0.00277 -0.00652 2.58326 1.19688 -1.98535 -2.93153 0.16943 -0.81599 2.28496 0.71243 -2.46032 -2.39186 0.71857 -0.11421 3.03262 2.98478 -0.15157 -2.65602 0.42354 0.51718 -2.68645 -0.66357 2.53003 2.47289 -0.61670 3.08678 -0.01644 0.00774 -3.09547 -3.10262 0.03048 -0.02125 3.11184 -3.12361 -0.04113 -0.03384 3.04864 3.13766 -0.01672 0.04519 -3.10919 0.01033 -3.12369 3.11329 -0.02074 0.01663 -3.13046 -3.11621 0.01989 0.00136 3.12736 -3.08123 0.04477 -0.02392 3.12758 3.13055 -0.00114 -0.01508 3.13556 3.11894 -0.01361 0.00162 3.13417 -3.13448 -0.00193 0.02086 -3.14106 -3.10508 0.01618 -0.00969 -3.13096 3.12197 0.00070 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000010 0.004518 0.000887 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.081710e-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 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 7 3 4 5 4 21 22 23 24 6 25 26 7 8 9 10 27 11 12 13 14 15 28 16 29 17 30 18 31 19 32 19 33 20 34 20 35 36 37 1.2707 1.5068 1.5097 1.5006 1.5237 1.0942 1.0995 1.0991 1.0946 1.5178 1.1102 1.1055 1.5107 1.3722 1.5037 1.4806 1.1004 1.4206 1.4207 1.4249 1.4253 1.412 1.0951 1.4089 1.0952 1.4115 1.0948 1.41 1.097 1.4145 1.0957 1.4166 1.0956 1.4144 1.0958 1.415 1.0957 1.0959 1.0955 -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 3 4 2 2 4 4 21 2 2 3 3 23 2 2 2 6 6 25 5 5 7 1 1 6 6 6 10 7 7 11 8 8 13 9 9 15 9 9 16 10 10 17 10 10 18 11 11 19 12 12 19 13 13 20 14 14 20 15 15 16 17 17 18 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 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 19 19 19 20 20 20 5 5 21 22 21 22 22 23 24 23 24 24 6 25 26 25 26 26 7 8 8 6 9 9 10 27 27 11 12 12 13 14 14 15 28 28 16 29 29 17 30 30 18 31 31 19 32 32 19 33 33 20 34 34 20 35 35 16 36 36 18 37 37 115.4763 115.5625 115.4345 118.28 120.3228 117.022 114.9419 118.1265 115.2867 117.3019 120.1006 115.1335 107.0169 112.1667 106.93 112.2371 109.0378 109.2665 113.9016 126.7986 119.2602 118.8411 120.3022 120.8329 129.4066 116.532 114.0608 122.1504 118.4447 119.3109 123.5161 118.3958 118.0236 120.2189 119.5198 120.2246 120.4057 118.3202 121.2723 120.7896 119.6594 119.4652 121.1482 119.0887 119.759 120.1178 119.9143 119.9665 120.0227 120.0053 119.9713 120.4284 119.619 119.9466 120.1068 119.8411 120.0497 119.9104 120.039 120.0486 119.4534 120.2764 120.2598 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 5 3 3 3 4 4 4 21 21 22 22 2 2 25 25 26 26 5 5 8 8 5 5 7 7 1 1 6 6 6 6 27 27 7 7 12 12 7 7 11 11 8 8 14 14 8 8 13 13 9 9 28 28 9 9 29 29 10 10 30 30 10 10 31 31 11 11 32 32 12 12 33 33 13 13 34 34 14 14 35 2 2 2 2 2 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 3 3 4 4 5 5 5 5 5 5 4 4 4 4 6 6 6 6 6 6 7 7 7 7 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 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 21 22 23 24 6 25 26 6 25 26 23 24 23 24 7 8 7 8 7 8 1 9 1 9 10 27 10 27 11 12 11 12 13 14 13 14 15 28 15 28 16 29 16 29 17 30 17 30 18 31 18 31 19 32 19 32 19 33 19 33 20 34 20 34 20 35 20 35 16 36 16 36 15 36 15 36 18 37 18 37 17 37 17 141.9983 0.1756 -0.6556 -142.3915 160.9511 37.4438 -82.3218 92.8795 -30.6279 -150.3934 -148.23 0.1675 -0.3757 148.0219 68.5431 -113.7809 -167.993 9.6829 -46.7827 130.8932 40.8484 -140.9223 -137.0185 41.2107 -6.5442 173.7449 171.0203 -8.6907 -152.2053 24.2439 29.5912 -153.9596 -38.0103 144.9706 141.7066 -35.3126 176.8624 -0.937 0.443 -177.3564 -177.7676 1.746 -1.2152 178.2984 -178.9671 -2.3521 -1.9376 174.6774 179.775 -0.9593 2.5902 -178.1442 0.5905 -178.976 178.3742 -1.1922 0.9509 -179.3647 -178.5481 1.1363 0.0753 179.1841 -176.5462 2.5626 -1.3723 179.1961 179.3669 -0.0648 -0.8619 179.6562 178.7043 -0.7776 0.0923 179.5742 -179.5921 -0.1102 1.1972 -179.9698 -177.9086 0.9243 -0.5551 -179.3882 178.8754 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 246.19869999999986 AuxInfo=1/0/N:20,19,17,18,15,16,13,14,11,12,3,4,8,5,10,9,6,7,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,15.3,16.3,17.3,18.3,20.1/rA:37O1NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s2s3;s2;s5;s1s6;s6;s7;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15s16;s17s18;s3;s3;s4;s4;s5;s5;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.979028 0.000000 5.271942 1.495447 0.000000 5.300305 1.495419 1.512865 0.000000 3.046696 1.488723 2.541340 2.550987 0.000000 2.366836 2.424244 3.795865 3.326791 1.506773 0.000000 1.212637 3.236067 4.670075 4.429885 2.531054 1.508353 0.000000 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0.16414 1.17438 0.81411 0.75475 0.52022 0.91270 0.79119 0.92030 0.15949 0.22742 -0.04007 1.17439 0.81411 0.75604 0.51046 0.93254 0.76220 0.92565 0.08177 0.22531 0.04262 1.17439 0.81411 0.75537 0.51292 0.92082 0.76434 0.93646 -0.02834 0.23933 0.14549 1.17441 0.81411 0.75824 0.52358 0.90544 0.77626 0.93120 0.10600 0.20019 0.04358 1.17439 0.81415 0.75508 0.52279 0.94023 0.76891 0.91259 0.13322 0.23552 -0.01236 0.51578 0.24968 0.51522 0.26583 0.51278 0.23615 0.51746 0.25754 0.51191 0.27013 0.50712 0.23053 0.51371 0.23030 0.51077 0.20362 0.51433 0.21897 0.51804 0.22124 0.51845 0.23133 0.51926 0.24854 0.51910 0.24629 0.51897 0.24877 0.51913 0.24721 0.51891 0.24751 0.51916 0.24628 -2.2160 0.9105 2.8177 3.6985 -102.0334 -117.3916 -116.4437 7.5341 6.6339 -1.4449 9.9228 -5.4354 -4.4874 7.5341 6.6339 -1.4449 26.6594 -46.3985 90.3542 1.3288 33.8879 24.4860 -7.3837 7.3520 17.5074 -14.3742 -5132.7062 -1506.5928 -1211.6721 217.9353 36.5286 235.0280 19.9096 56.8495 -6.1118 -1238.6984 -1067.9820 -445.0389 20.7234 -25.9005 61.2154 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 0 246.19869999999986 AuxInfo=1/0/N:20,19,17,18,15,16,13,14,11,12,3,4,8,5,10,9,6,7,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,15.3,16.3,17.3,18.3,20.1/rA:37O1NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s2s3;s2;s5;s1s6;s6;s7;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15s16;s17s18;s3;s3;s4;s4;s5;s5;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.397087 0.000000 4.729441 1.506847 0.000000 4.786708 1.509741 1.523697 0.000000 2.885751 1.500584 2.543139 2.546796 0.000000 2.397665 2.426606 3.796354 3.301536 1.517764 0.000000 1.270710 3.019310 4.502535 4.162828 2.538442 1.510667 0.000000 3.525628 3.501413 4.737064 3.935913 2.584884 1.372205 2.488267 0.000000 2.409194 4.003450 5.498362 4.875494 3.842295 2.621448 1.503748 3.080503 0.000000 4.848211 4.204106 5.107907 4.259528 3.224884 2.579684 3.915335 1.480628 4.543060 0.000000 3.660600 4.173079 5.573309 4.616326 4.289352 3.101776 2.559885 3.218033 1.420620 4.494475 0.000000 2.868140 5.233595 6.709994 6.218640 5.035886 3.858130 2.512921 4.287797 1.420692 5.742955 2.452061 0.000000 5.311294 4.499531 5.113814 4.595350 3.322495 3.225065 4.644840 2.559807 5.577253 1.424929 5.725149 6.737779 0.000000 6.020680 5.221870 6.057542 4.961546 4.486790 3.748533 4.949367 2.496191 5.232392 1.425310 4.844707 6.408359 2.443434 0.000000 4.827149 5.481041 6.821559 5.800253 5.697040 4.499695 3.847803 4.469763 2.455843 5.649742 1.412021 2.826871 6.963285 5.752977 0.000000 4.258457 6.327999 7.780637 7.143254 6.276993 5.047313 3.815549 5.285227 2.455522 6.677665 2.829457 1.408926 7.809179 7.110658 2.450679 0.000000 6.719293 5.645156 6.019618 5.481094 4.587637 4.606903 6.044045 3.844289 6.913057 2.466132 6.934665 8.082168 1.411488 2.817793 8.100985 9.093920 0.000000 7.292983 6.230484 6.832018 5.783496 5.486836 4.986639 6.280883 3.803808 6.637962 2.469581 6.226229 7.810882 2.825153 1.410044 7.086580 8.502865 2.443510 0.000000 5.070013 6.434689 7.831817 6.967304 6.556512 5.308890 4.339171 5.362041 2.836820 6.639547 2.449284 2.447250 7.909689 6.825651 1.414492 1.416587 9.104300 8.180364 0.000000 7.598841 6.415605 6.816292 6.014939 5.532521 5.340440 6.750019 4.336691 7.374500 2.857217 7.153933 8.560413 2.452527 2.447860 8.161242 9.408998 1.414367 1.414980 9.231379 0.000000 5.153955 2.210018 1.094223 2.280896 3.434747 4.622521 5.068474 5.662762 5.969046 6.149186 6.048750 7.078219 6.198907 7.075925 7.203478 8.092130 7.111408 7.879647 8.150044 7.896592 0.000000 5.177684 2.247101 1.099521 2.247870 2.701020 4.135047 5.032058 4.978720 6.186838 5.107091 6.352769 7.399464 4.808636 6.119676 7.662161 8.551350 5.572927 6.729755 8.669243 6.487949 1.849588 0.000000 5.258606 2.247600 2.250741 1.099062 2.702866 3.352360 4.515220 3.637182 5.243987 3.588997 4.912701 6.643489 3.841979 4.171907 6.104938 7.567061 4.559040 4.831996 7.338824 5.004459 3.173663 2.527372 0.000000 5.242013 2.211159 2.278747 1.094594 3.438646 3.912424 4.538436 4.482299 4.946681 4.911881 4.445337 6.254644 5.455943 5.410238 5.444986 7.003657 6.318647 6.270427 6.658765 6.683368 2.625103 3.169546 1.851484 0.000000 3.897332 2.177483 2.698031 2.666780 1.110201 2.193516 3.498909 2.766603 4.747889 2.851573 5.055371 5.983108 2.574223 4.102583 6.450775 7.198064 3.684384 4.873124 7.400139 4.705906 3.739299 2.473601 2.414627 3.700869 0.000000 2.516713 2.107108 2.947639 3.405629 1.105457 2.149471 2.687961 3.330826 4.152505 4.039508 4.890180 5.128304 3.939432 5.390723 6.280240 6.466710 5.203228 6.370860 6.959574 6.296734 3.647013 2.973414 3.693077 4.278589 1.806792 0.000000 3.755424 4.305198 5.639791 4.740064 3.537537 2.107814 2.629080 1.100414 2.694683 2.175253 2.734765 3.744518 3.416407 2.706020 3.788593 4.562319 4.585822 4.087510 4.581857 4.862426 6.493726 5.988016 4.507974 5.105807 3.849658 4.196473 0.000000 3.973698 3.580543 4.874615 3.739486 3.809518 2.791375 2.778974 2.819071 2.179545 3.900274 1.095080 3.442945 5.129674 4.183172 2.179395 3.924149 6.261357 5.509698 3.442671 6.425790 5.425721 5.639489 3.943521 3.545745 4.435368 4.604098 2.597337 0.000000 2.553991 5.506554 6.949285 6.674010 5.160126 4.114502 2.680736 4.685004 2.166549 6.128357 3.434857 1.095152 6.950626 6.954196 3.921596 2.187780 8.324722 8.329607 3.448423 8.944496 7.294698 7.552795 7.122977 6.834805 6.126796 5.021169 4.259873 4.333889 0.000000 4.790601 4.219990 4.806522 4.605123 2.866465 3.040136 4.368323 2.798963 5.524434 2.184730 5.914594 6.610340 1.094831 3.438364 7.235048 7.807021 2.170540 3.918442 8.081904 3.438919 5.855134 4.403966 4.029040 5.570318 2.131199 3.214722 3.741974 5.416989 6.665464 0.000000 6.091636 5.466190 6.427291 5.189371 4.912812 3.948281 4.912832 2.684942 4.873429 2.180663 4.268833 5.993569 3.437835 1.097022 4.976386 6.507182 3.914738 2.174224 6.063685 3.440257 7.371414 6.661159 4.527557 5.437382 4.738985 5.847094 2.504649 3.660856 6.670451 4.346523 0.000000 5.781419 5.942627 7.164922 5.995151 6.285282 5.162838 4.732695 4.997553 3.447841 5.993778 2.176581 3.922432 7.356161 5.869797 1.095702 3.443603 8.379136 7.107859 2.179368 8.277227 7.533621 8.029876 6.236717 5.495540 6.941867 6.987220 4.344593 2.509784 5.017014 7.752883 4.987953 0.000000 4.927279 7.287980 8.732846 8.175494 7.200204 5.993447 4.686718 6.248558 3.447651 7.638053 3.925010 2.174652 8.729972 8.084032 3.443242 1.095554 10.020365 9.464829 2.181183 10.358333 8.999031 9.493488 8.625120 8.043435 8.141796 7.284506 5.502804 5.019674 2.525391 8.678408 7.482048 4.348516 0.000000 7.269594 6.170912 6.368338 6.053283 5.074389 5.319961 6.742966 4.729219 7.744374 3.454459 7.871500 8.884896 2.172983 3.913264 9.086481 9.968720 1.095777 3.437751 10.061435 2.179103 7.436815 5.750074 5.155336 6.970875 4.082616 5.533666 5.530496 7.210424 9.032996 2.491961 5.010088 9.404380 10.870714 0.000000 8.192951 7.094950 7.680061 6.524489 6.465329 5.895004 7.115873 4.669783 7.302401 3.458197 6.733247 8.442518 3.920787 2.173989 7.424568 8.993501 3.438408 1.095669 8.533111 2.180673 8.696004 7.631619 5.569452 6.881977 5.890716 7.389528 4.786392 6.016105 9.042019 5.013836 2.499756 7.305478 9.947067 4.346146 0.000000 6.140365 7.451303 8.812952 7.901043 7.629045 6.381774 5.434964 6.363978 3.932752 7.579360 3.441946 3.439909 8.889415 7.636515 2.180337 2.182327 10.037525 8.947167 1.095932 10.071452 9.090397 9.680718 8.267574 7.505257 8.456895 8.049663 5.532192 4.348069 4.356860 9.114102 6.789886 2.510434 2.512660 11.021585 9.200320 0.000000 8.671566 7.381427 7.654335 6.885867 6.532981 6.421165 7.841121 5.432118 8.464836 3.952744 8.209130 9.647095 3.445304 3.441490 9.178337 10.474424 2.182436 2.182810 10.262992 1.095528 8.722430 7.248949 5.833516 7.540834 5.642753 7.274311 5.935330 7.457977 10.030574 4.342337 4.345758 9.238207 11.419488 2.513754 2.515699 11.074345 0.000000 0.4576858 0.2106364 0.1724735 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= 231 231 231 231 231 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 11935 NPrTT= 61197 LenC2= 10592 LenP2D= 33938. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.01D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 229 229 229 229 229 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -824.595224529988 -824.654625080734 -0.059400550746 -824.792087976175 -0.137462895441 -824.095594905171 0.696493071004 -824.810049128074 -0.714454222903 -824.876218763134 -0.066169635060 -824.881921420781 -0.005702657647 -824.882300498098 -0.000379077317 -824.882347471620 -0.000046973522 -824.882355165507 -0.000007693887 -824.882256066102 0.000099099405 -824.882256245850 -0.000000179748 -824.882256356296 -0.000000110446 -824.882256480828 -0.000000124532 -824.882256499865 -0.000000019038 -824.882256500819 -0.000000000954 -824.882256500929 -0.000000000111 -824.882256500946 -0.000000000017 -824.882256501 18 8.215834237493e+02 -4.771130643039e+03 1.698373748929e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675780. IVT= 185700 IEndB= 185700 NGot= 939524096 MDV= 561337137 LenX= 561337137 LenY= 561281940 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.71838140e-01 3.58212373e-01 1.10857923e+00 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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.018022988 -0.024376959 -0.072627809 0.003251574 -0.000169291 -0.005273296 0.003391626 -0.011358964 0.006451950 -0.003784893 0.003197084 0.009956441 -0.004972410 -0.008445391 -0.010779746 0.011302133 -0.018588892 -0.008251035 -0.015507420 0.024437036 0.064568808 -0.003442758 0.018939288 0.004927013 -0.003859593 0.000077974 -0.007572565 0.005854994 -0.000674996 -0.003992048 -0.010850528 -0.002079485 0.008367274 0.005321112 0.001273946 -0.008996273 -0.000790789 -0.001736178 -0.005518206 0.002817756 0.003236475 0.003754731 -0.002081553 -0.002738023 0.008449292 0.007761898 0.003560818 -0.005235614 -0.008832726 -0.000607541 -0.007381125 -0.002236425 0.002755756 0.010706957 0.008178384 0.002833614 0.008000259 -0.010530379 0.001655877 0.002412483 0.001385600 0.000564597 0.002870200 -0.005266292 0.005001265 -0.006320599 -0.002601887 -0.000788380 -0.006840203 0.002611431 -0.002246219 0.002470274 -0.002302026 -0.001510645 0.004686158 -0.000880404 0.005875303 0.005658486 0.006501128 -0.000632381 0.001302273 -0.000818180 -0.001068514 -0.001462143 -0.000882639 -0.000008305 -0.002457605 0.001893702 -0.000708775 -0.004048698 0.003946437 0.000096234 0.002889095 -0.000367189 -0.001048482 0.004832445 0.004116383 0.002341540 -0.001339710 -0.003499502 -0.000217727 -0.003033466 -0.001173735 0.000946145 0.004465560 0.003196884 0.001249506 0.003016813 -0.004872702 0.000962688 0.001343631 0.072627809 0.011389663 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -824.900422749195 -824.900433896140 -0.000011146946 -824.900433729146 0.000000166994 -824.900434003450 -0.000000274304 -824.900434013115 -0.000000009665 -824.900434020221 -0.000000007105 -824.900434021127 -0.000000000906 -824.900434021130 -0.000000000003 -824.900434021150 -0.000000000020 -824.900434021 9 8.206522135250e+02 -4.702947307992e+03 1.664844056746e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675780. IVT= 185700 IEndB= 185700 NGot= 939524096 MDV= 561337137 LenX= 561337137 LenY= 561281940 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= 27495 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 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 -18.745956 -14.001192 -9.982995 -9.929725 -9.925800 -9.923343 -9.923032 -9.922310 -9.921838 -9.919561 -9.917472 -9.917272 -9.917008 -9.916867 -9.916619 -9.916498 -9.915764 -9.914776 -9.913447 -9.911269 -0.940171 -0.878226 -0.790647 -0.783918 -0.745402 -0.697647 -0.691512 -0.684635 -0.681852 -0.649854 -0.592374 -0.566382 -0.556290 -0.553437 -0.550028 -0.537886 -0.522186 -0.488723 -0.469499 -0.455546 -0.441820 -0.434057 -0.427876 -0.415540 -0.409013 -0.407099 -0.394915 -0.390642 -0.383209 -0.380165 -0.362135 -0.360556 -0.352143 -0.339565 -0.335521 -0.331101 -0.320302 -0.314491 -0.311380 -0.310310 -0.302316 -0.291076 -0.277243 -0.263572 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215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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 -18.74596 -14.00119 -9.98299 -9.92972 -9.92580 -9.92334 -9.92303 -9.92231 -9.92184 -9.91956 -9.91747 -9.91727 -9.91701 -9.91687 -9.91662 -9.91650 -9.91576 -9.91478 -9.91345 -9.91127 -0.94017 -0.87823 -0.79065 -0.78392 -0.74540 -0.69765 -0.69151 -0.68463 -0.68185 -0.64985 -0.59237 -0.56638 -0.55629 -0.55344 -0.55003 -0.53789 -0.52219 -0.48872 -0.46950 -0.45555 -0.44182 -0.43406 -0.42788 -0.41554 -0.40901 -0.40710 -0.39491 -0.39064 -0.38321 -0.38016 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13255 0.85913 0.97572 0.87767 1.32267 0.99755 1.03997 0.42717 0.32526 0.26125 1.15987 0.83025 0.87731 0.83244 1.09718 0.90332 0.88542 0.33396 0.10904 0.06358 1.17430 0.81434 0.74946 0.59594 0.88327 0.86872 0.88984 0.16252 0.12998 0.14223 1.17430 0.81432 0.74857 0.60113 0.89230 0.90334 0.84649 0.17365 0.15746 0.10831 1.17431 0.81405 0.73046 0.73602 0.91957 0.83405 0.89185 0.21936 0.11581 0.15350 1.17442 0.81382 0.75249 0.44977 0.88934 0.90382 0.77663 -0.06973 -0.16535 0.17636 1.17461 0.81368 0.78968 0.39947 0.92626 0.72746 0.81421 0.05676 0.15510 0.09652 1.17440 0.81384 0.74929 0.62502 0.91626 0.92418 0.76119 0.08995 0.11800 0.26117 1.17437 0.81387 0.75415 0.45545 0.89663 0.79720 0.90867 -0.07696 0.19074 -0.21701 1.17438 0.81392 0.75638 0.43189 0.90099 0.82468 0.86903 -0.14632 0.06812 -0.10916 1.17440 0.81396 0.75485 0.56496 0.92493 0.76649 0.91341 0.16712 0.21750 0.05551 1.17441 0.81401 0.75520 0.56116 0.88922 0.76022 0.95360 0.06935 0.19190 0.20435 1.17440 0.81399 0.75272 0.55913 0.90650 0.81528 0.88562 0.04521 0.24078 0.20447 1.17440 0.81402 0.75246 0.56025 0.92929 0.81106 0.86680 0.12933 0.18903 0.17138 1.17441 0.81414 0.75466 0.52447 0.89402 0.77719 0.93566 -0.01386 0.21541 0.16171 1.17441 0.81414 0.75474 0.53354 0.91805 0.77756 0.91021 0.15162 0.22071 -0.02430 1.17441 0.81412 0.75482 0.52820 0.92337 0.80752 0.87366 0.10291 0.15351 0.10971 1.17441 0.81414 0.75469 0.53162 0.90907 0.81890 0.87691 -0.01846 0.21316 0.16175 1.17444 0.81414 0.75818 0.53651 0.90842 0.76746 0.91759 0.09808 0.22460 0.03135 1.17442 0.81416 0.75591 0.53697 0.93046 0.81012 0.85917 0.12944 0.17021 0.05911 0.51456 0.24351 0.51265 0.27598 0.51166 0.26303 0.51517 0.24877 0.51486 0.28110 0.50737 0.22004 0.51290 0.24066 0.51441 0.22615 0.51109 0.21768 0.51679 0.23348 0.51578 0.24636 0.51571 0.25511 0.51553 0.25268 0.51579 0.25392 0.51584 0.25484 0.51560 0.25293 0.51554 0.25178 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 O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.218947 -0.092370 -0.410620 -0.419871 -0.588986 0.298423 0.046254 -0.433288 0.302900 0.416103 -0.353140 -0.373406 -0.398092 -0.398030 -0.237798 -0.230688 -0.242230 -0.236196 -0.230766 -0.239980 0.241933 0.211369 0.225305 0.236061 0.204044 0.272596 0.246440 0.259435 0.271227 0.249732 0.237856 0.229178 0.231791 0.230292 0.229319 0.231467 0.232683 0.00000 -9.72223639e-01 7.97230711e-01 1.14477080e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4711 2.0264 2.9097 4.3219 -99.4129 -117.6839 -116.0614 8.3139 7.3566 1.2315 11.6398 -6.6312 -5.0087 8.3139 7.3566 1.2315 33.1647 -35.6401 64.4746 -16.2113 43.3164 9.9055 4.8869 9.7997 32.7635 -18.8233 -5033.8893 -2229.9671 -979.9051 202.3173 -23.8909 210.7866 -119.2433 -18.3808 -155.7276 -1315.5337 -1057.8408 -538.7771 14.2055 -47.0544 91.6763 0 -824.900434 2.98E-9 2.106E-5 8.6539158,-4.9301017,-3.7238141,6.1812097,5.4694735,0.9155593 C01 [X(C18H17N1O1)] -0.9722236 0.7972307 1.1447708 @ -0.000008184 0.000043099 0.000059036 0.000018234 -0.000005019 -0.000007033 0.000011687 0.000031939 0.000015084 -0.000001411 0.000007272 -0.000006352 -0.000009914 -0.000028381 -0.000013240 0.000022102 0.000028809 0.000023699 -0.000021021 -0.000088485 -0.000089367 -0.000024199 -0.000025583 -0.000004492 -0.000000860 0.000027668 0.000049645 0.000023033 0.000045990 0.000054061 -0.000003234 -0.000012929 -0.000037749 0.000007816 0.000004032 -0.000004098 -0.000051403 -0.000007193 -0.000023810 0.000027365 -0.000032859 -0.000029800 0.000022497 0.000010843 0.000005721 -0.000004883 -0.000005692 -0.000010887 0.000022550 -0.000023518 -0.000017204 -0.000029935 0.000002583 -0.000006645 -0.000009140 0.000001367 0.000012926 0.000012598 0.000014826 0.000018828 -0.000001376 -0.000001281 -0.000005935 -0.000004189 -0.000005777 0.000000988 -0.000000138 -0.000002440 0.000007494 -0.000007736 -0.000005715 0.000007441 -0.000000627 0.000004619 0.000001983 0.000004335 0.000007479 -0.000005324 0.000006064 0.000002133 -0.000006182 0.000002261 0.000005870 0.000008691 0.000000847 -0.000000359 -0.000000545 0.000009698 0.000001382 0.000004494 -0.000003458 0.000004666 0.000002694 -0.000004580 -0.000002079 -0.000000988 -0.000000905 0.000001510 -0.000002369 -0.000003508 0.000001879 0.000002661 0.000000351 -0.000000266 -0.000001237 0.000000617 0.000001542 -0.000002355 -0.000001355 -0.000001933 0.000000168 246.19869999999986 AuxInfo=1/0/N:20,19,17,18,15,16,13,14,11,12,3,4,8,5,10,9,6,7,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,15.3,16.3,17.3,18.3,20.1/rA:37O1NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s2s3;s2;s5;s1s6;s6;s7;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15s16;s17s18;s3;s3;s4;s4;s5;s5;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000296682 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C18H17NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 246.19869999999986 0 1 AuxInfo=1/0/N:20,19,17,18,15,16,13,14,11,12,3,4,8,5,10,9,6,7,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,15.3,16.3,17.3,18.3,20.1/rA:37O1NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s2s3;s2;s5;s1s6;s6;s7;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15s16;s17s18;s3;s3;s4;s4;s5;s5;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12833.inp" -scrdir="/scratch/" chk=000296682-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 000296682 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000158 0.000045 0.068108 0.021404 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.267017e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1392.5506147952 234 548 234 70 70 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 37 37 37 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 0 246.19869999999986 AuxInfo=1/0/N:20,19,17,18,15,16,13,14,11,12,3,4,8,5,10,9,6,7,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,15.3,16.3,17.3,18.3,20.1/rA:37O1NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s2s3;s2;s5;s1s6;s6;s7;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15s16;s17s18;s3;s3;s4;s4;s5;s5;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.397087 0.000000 4.729442 1.506847 0.000000 4.786708 1.509741 1.523697 0.000000 2.885751 1.500584 2.543139 2.546796 0.000000 2.397665 2.426606 3.796355 3.301537 1.517764 0.000000 1.270710 3.019310 4.502535 4.162827 2.538442 1.510666 0.000000 3.525628 3.501412 4.737065 3.935913 2.584884 1.372205 2.488267 0.000000 2.409194 4.003450 5.498362 4.875494 3.842295 2.621447 1.503748 3.080502 0.000000 4.848211 4.204106 5.107907 4.259529 3.224884 2.579684 3.915335 1.480628 4.543059 0.000000 3.660600 4.173079 5.573309 4.616326 4.289353 3.101775 2.559885 3.218033 1.420620 4.494474 0.000000 2.868141 5.233596 6.709994 6.218640 5.035886 3.858130 2.512921 4.287796 1.420693 5.742955 2.452061 0.000000 5.311294 4.499531 5.113814 4.595350 3.322495 3.225065 4.644840 2.559807 5.577253 1.424929 5.725149 6.737778 0.000000 6.020680 5.221870 6.057542 4.961546 4.486790 3.748533 4.949368 2.496192 5.232392 1.425310 4.844707 6.408359 2.443434 0.000000 4.827149 5.481041 6.821559 5.800253 5.697040 4.499694 3.847803 4.469764 2.455843 5.649742 1.412021 2.826870 6.963285 5.752977 0.000000 4.258457 6.327999 7.780637 7.143253 6.276993 5.047312 3.815548 5.285227 2.455522 6.677665 2.829457 1.408926 7.809178 7.110658 2.450679 0.000000 6.719294 5.645156 6.019618 5.481095 4.587638 4.606904 6.044045 3.844289 6.913056 2.466132 6.934664 8.082167 1.411488 2.817793 8.100985 9.093920 0.000000 7.292983 6.230484 6.832018 5.783496 5.486836 4.986638 6.280884 3.803808 6.637961 2.469581 6.226229 7.810881 2.825153 1.410044 7.086581 8.502865 2.443509 0.000000 5.070012 6.434689 7.831817 6.967303 6.556512 5.308889 4.339171 5.362041 2.836820 6.639547 2.449284 2.447249 7.909689 6.825651 1.414492 1.416587 9.104300 8.180365 0.000000 7.598842 6.415605 6.816292 6.014940 5.532521 5.340441 6.750020 4.336692 7.374499 2.857217 7.153932 8.560413 2.452528 2.447860 8.161242 9.408998 1.414367 1.414979 9.231380 0.000000 5.153955 2.210017 1.094222 2.280895 3.434747 4.622521 5.068474 5.662761 5.969046 6.149186 6.048750 7.078219 6.198907 7.075924 7.203478 8.092130 7.111408 7.879646 8.150043 7.896592 0.000000 5.177684 2.247101 1.099521 2.247870 2.701019 4.135047 5.032058 4.978720 6.186837 5.107091 6.352769 7.399464 4.808636 6.119676 7.662161 8.551349 5.572927 6.729754 8.669242 6.487949 1.849589 0.000000 5.258606 2.247600 2.250741 1.099062 2.702865 3.352360 4.515220 3.637182 5.243987 3.588998 4.912701 6.643489 3.841979 4.171907 6.104939 7.567060 4.559041 4.831996 7.338824 5.004459 3.173662 2.527372 0.000000 5.242013 2.211158 2.278747 1.094593 3.438646 3.912424 4.538436 4.482298 4.946681 4.911881 4.445337 6.254644 5.455943 5.410237 5.444986 7.003657 6.318647 6.270426 6.658764 6.683367 2.625102 3.169546 1.851484 0.000000 3.897331 2.177483 2.698031 2.666780 1.110201 2.193517 3.498909 2.766603 4.747888 2.851574 5.055371 5.983108 2.574224 4.102583 6.450775 7.198064 3.684385 4.873124 7.400139 4.705907 3.739299 2.473601 2.414627 3.700868 0.000000 2.516714 2.107108 2.947639 3.405629 1.105457 2.149472 2.687962 3.330826 4.152506 4.039509 4.890180 5.128304 3.939431 5.390723 6.280240 6.466710 5.203228 6.370859 6.959575 6.296734 3.647013 2.973413 3.693077 4.278589 1.806791 0.000000 3.755423 4.305198 5.639791 4.740064 3.537536 2.107813 2.629079 1.100414 2.694682 2.175253 2.734764 3.744517 3.416407 2.706021 3.788593 4.562319 4.585822 4.087510 4.581857 4.862426 6.493725 5.988016 4.507974 5.105807 3.849658 4.196473 0.000000 3.973698 3.580542 4.874615 3.739485 3.809518 2.791375 2.778974 2.819071 2.179545 3.900273 1.095080 3.442945 5.129674 4.183171 2.179396 3.924150 6.261357 5.509697 3.442671 6.425790 5.425720 5.639488 3.943521 3.545745 4.435368 4.604098 2.597337 0.000000 2.553991 5.506554 6.949285 6.674011 5.160126 4.114501 2.680736 4.685004 2.166550 6.128357 3.434858 1.095152 6.950626 6.954197 3.921596 2.187779 8.324722 8.329607 3.448423 8.944497 7.294698 7.552795 7.122977 6.834805 6.126796 5.021170 4.259873 4.333889 0.000000 4.790601 4.219990 4.806522 4.605124 2.866465 3.040137 4.368324 2.798963 5.524434 2.184730 5.914594 6.610340 1.094831 3.438364 7.235049 7.807021 2.170541 3.918442 8.081904 3.438919 5.855134 4.403965 4.029040 5.570318 2.131199 3.214721 3.741975 5.416989 6.665464 0.000000 6.091635 5.466190 6.427292 5.189372 4.912812 3.948280 4.912832 2.684943 4.873428 2.180663 4.268832 5.993568 3.437835 1.097022 4.976386 6.507181 3.914738 2.174224 6.063684 3.440258 7.371414 6.661159 4.527558 5.437382 4.738986 5.847094 2.504649 3.660856 6.670451 4.346523 0.000000 5.781419 5.942628 7.164922 5.995151 6.285283 5.162838 4.732695 4.997553 3.447841 5.993778 2.176582 3.922432 7.356161 5.869798 1.095703 3.443603 8.379136 7.107859 2.179368 8.277228 7.533620 8.029877 6.236718 5.495540 6.941867 6.987221 4.344593 2.509785 5.017014 7.752884 4.987953 0.000000 4.927279 7.287980 8.732847 8.175494 7.200204 5.993447 4.686718 6.248558 3.447652 7.638053 3.925011 2.174652 8.729972 8.084033 3.443241 1.095555 10.020365 9.464829 2.181183 10.358333 8.999030 9.493488 8.625120 8.043435 8.141796 7.284507 5.502804 5.019675 2.525391 8.678408 7.482048 4.348516 0.000000 7.269594 6.170912 6.368338 6.053284 5.074389 5.319961 6.742966 4.729219 7.744373 3.454459 7.871499 8.884896 2.172983 3.913264 9.086481 9.968720 1.095777 3.437750 10.061435 2.179103 7.436815 5.750074 5.155336 6.970875 4.082616 5.533666 5.530496 7.210423 9.032996 2.491961 5.010088 9.404380 10.870714 0.000000 8.192951 7.094950 7.680061 6.524489 6.465329 5.895003 7.115873 4.669783 7.302400 3.458197 6.733247 8.442517 3.920787 2.173988 7.424568 8.993501 3.438407 1.095669 8.533111 2.180673 8.696003 7.631619 5.569452 6.881977 5.890717 7.389528 4.786392 6.016105 9.042019 5.013836 2.499756 7.305478 9.947067 4.346146 0.000000 6.140365 7.451303 8.812952 7.901042 7.629045 6.381774 5.434963 6.363978 3.932752 7.579359 3.441945 3.439909 8.889415 7.636515 2.180337 2.182327 10.037524 8.947167 1.095932 10.071451 9.090396 9.680717 8.267574 7.505257 8.456894 8.049663 5.532191 4.348069 4.356859 9.114102 6.789885 2.510433 2.512660 11.021584 9.200319 0.000000 8.671566 7.381427 7.654335 6.885867 6.532981 6.421165 7.841121 5.432117 8.464835 3.952744 8.209129 9.647094 3.445304 3.441489 9.178337 10.474423 2.182435 2.182810 10.262992 1.095527 8.722430 7.248948 5.833516 7.540834 5.642753 7.274311 5.935330 7.457976 10.030574 4.342337 4.345758 9.238207 11.419488 2.513754 2.515699 11.074344 0.000000 C18H17NO 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 0 246.19869999999986 AuxInfo=1/0/N:20,19,17,18,15,16,13,14,11,12,3,4,8,5,10,9,6,7,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,15.3,16.3,17.3,18.3,20.1/rA:37O1NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s2s3;s2;s5;s1s6;s6;s7;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15s16;s17s18;s3;s3;s4;s4;s5;s5;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4576858 0.2106364 0.1724735 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= 11935 NPrTT= 61197 LenC2= 10592 LenP2D= 33938. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.01D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 228 229 229 229 229 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -824.626425884159 -824.713597498957 -0.087171614798 -824.749822664028 -0.036225165072 -823.817227251771 0.932595412257 -824.814710653698 -0.997483401927 -824.885148556487 -0.070437902789 -824.899137495253 -0.013988938766 -824.900291851294 -0.001154356041 -824.900416881856 -0.000125030562 -824.900437337667 -0.000020455811 -824.900408164664 0.000029173003 -824.900406975255 0.000001189409 -824.900408638186 -0.000001662931 -824.900408607423 0.000000030763 -824.900408690589 -0.000000083166 -824.900408695329 -0.000000004739 -824.900408695452 -0.000000000123 -824.900408695528 -0.000000000076 -824.900408695512 0.000000000016 -824.900408696 19 8.206523596541e+02 -4.702947635994e+03 1.664844252850e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676168. IVT= 186088 IEndB= 186088 NGot= 402653184 MDV= 24465837 LenX= 24465837 LenY= 24410640 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= 27495 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384501044. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.15D-14 1.00D-09 XBig12= 5.96D+02 1.41D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.15D-14 1.00D-09 XBig12= 1.39D+02 1.86D+00. 111 vectors produced by pass 2 Test12= 1.15D-14 1.00D-09 XBig12= 4.52D-01 5.74D-02. 111 vectors produced by pass 3 Test12= 1.15D-14 1.00D-09 XBig12= 1.44D-04 9.89D-04. 77 vectors produced by pass 4 Test12= 1.15D-14 1.00D-09 XBig12= 2.67D-08 1.36D-05. 4 vectors produced by pass 5 Test12= 1.15D-14 1.00D-09 XBig12= 2.73D-12 1.82D-07. 3 vectors produced by pass 6 Test12= 1.15D-14 1.00D-09 XBig12= 1.39D-15 2.47D-09. InvSVY: IOpt=1 It= 1 EMax= 8.04D-15 Solved reduced A of dimension 528 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 210.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 280.510 -2.057 190.694 4.465 -34.760 160.345 484.485 -19.656 372.648 28.426 -131.778 337.509 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3099.200S 2018-04-22T10:09:06.000+02:00 -18.74596 -14.00119 -9.98300 -9.92972 -9.92580 -9.92334 -9.92303 -9.92231 -9.92183 -9.91956 -9.91747 -9.91727 -9.91700 -9.91686 -9.91661 -9.91649 -9.91576 -9.91477 -9.91344 -9.91127 -0.94017 -0.87823 -0.79064 -0.78392 -0.74540 -0.69765 -0.69151 -0.68464 -0.68185 -0.64985 -0.59237 -0.56638 -0.55629 -0.55344 -0.55003 -0.53789 -0.52218 -0.48873 -0.46949 -0.45555 -0.44182 -0.43406 -0.42788 -0.41554 -0.40901 -0.40710 -0.39491 -0.39064 -0.38322 -0.38015 -0.36213 -0.36056 -0.35214 -0.33956 -0.33552 -0.33110 -0.32030 -0.31449 -0.31138 -0.31031 -0.30231 -0.29108 -0.27724 -0.26357 -0.23717 -0.23410 -0.23261 -0.21429 -0.19739 -0.18539 -0.09749 -0.06563 -0.04840 -0.04386 -0.02155 0.01118 0.06005 0.07836 0.08251 0.08363 0.08615 0.09617 0.10133 0.10467 0.11485 0.11650 0.12324 0.13004 0.13165 0.13445 0.14890 0.15262 0.15707 0.15804 0.16752 0.17574 0.18197 0.19348 0.19924 0.20439 0.20826 0.21372 0.21585 0.22101 0.23135 0.23477 0.23883 0.25722 0.25839 0.26121 0.26823 0.27321 0.28146 0.28634 0.28735 0.29079 0.30216 0.30821 0.31352 0.32659 0.32823 0.33513 0.33909 0.34456 0.35123 0.35638 0.35928 0.36502 0.36778 0.37137 0.37361 0.37886 0.38203 0.38504 0.39373 0.39528 0.39997 0.40371 0.41156 0.41693 0.42085 0.42848 0.43180 0.43711 0.44327 0.45975 0.46007 0.46810 0.48693 0.49730 0.50136 0.50924 0.51355 0.52642 0.53257 0.55259 0.56001 0.57330 0.59178 0.60087 0.61162 0.61705 0.62102 0.62916 0.63828 0.64232 0.66724 0.67204 0.69078 0.71430 0.72579 0.74699 0.78946 0.80031 0.81066 0.85823 0.86670 0.87222 0.88948 0.89958 0.90560 0.91451 0.91843 0.92421 0.94674 0.95221 0.97041 0.99325 0.99910 1.02235 1.03076 1.03859 1.05997 1.08045 1.09820 1.11108 1.12376 1.13268 1.14031 1.15232 1.17663 1.19558 1.22892 1.24502 1.24861 1.27014 1.30237 1.32614 1.35996 1.40471 1.48027 1.49317 1.52810 1.70268 22.27784 22.37981 22.46671 22.48753 22.53195 22.54322 22.55033 22.56559 22.59999 22.60867 22.63525 22.64407 22.66838 22.67198 22.68546 22.74886 22.76602 22.77284 31.51271 41.55964 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 O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.218926 -0.092446 -0.410561 -0.419818 -0.588744 0.298344 0.046186 -0.433265 0.303042 0.416068 -0.353193 -0.373497 -0.398121 -0.397907 -0.237784 -0.230695 -0.242146 -0.236228 -0.230799 -0.240009 0.241891 0.211354 0.225237 0.236073 0.203978 0.272582 0.246424 0.259414 0.271274 0.249745 0.237794 0.229177 0.231796 0.230252 0.229321 0.231490 0.232695 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 O N C C C C C C C C C C C C C C C C C C -0.218926 -0.092446 0.042685 0.041492 -0.112183 0.298344 0.046186 -0.186841 0.303042 0.416068 -0.093779 -0.102224 -0.148376 -0.160113 -0.008607 0.001101 -0.011894 -0.006907 0.000691 -0.007313 0.00000 1.02278501e+00 -9.60602021e-01 9.60630558e-01 2.80509543e+02 -2.05698897e+00 1.90694255e+02 4.46540762e+00 -3.47595368e+01 1.60345225e+02 -10.2287 -7.9735 -0.0002 0.0000 0.0005 4.2945 13.5027 29.0043 36.8380 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.0427 28.9899 36.7935 47.0312 58.1529 74.6535 94.8778 118.1862 139.7686 171.3480 201.2737 256.1718 267.5548 304.2033 348.4164 373.1064 391.0672 404.5924 407.0969 415.1356 497.5581 519.0223 538.4953 604.1348 614.1605 615.0015 649.9298 677.8597 700.9958 703.2978 734.2222 736.3966 762.0961 794.8390 797.8370 819.3144 837.4030 854.4021 861.1863 895.3755 923.9647 941.1270 945.8703 969.9004 974.8671 978.8104 988.0033 988.5802 989.6081 997.2473 1003.8146 1008.4833 1027.3075 1028.4120 1061.7665 1074.5076 1081.2469 1083.2803 1105.4999 1139.0468 1149.8616 1173.2263 1173.5718 1184.4656 1191.1030 1220.2654 1238.4445 1252.6782 1270.7499 1314.9801 1322.0360 1336.7597 1365.9563 1384.1602 1389.6106 1433.7954 1436.3721 1447.0395 1456.3525 1471.6656 1475.2893 1480.9832 1542.3536 1579.7701 1588.2598 1607.3205 1608.9064 1635.1049 2954.4138 3046.4298 3052.2710 3061.5375 3085.9006 3121.0096 3126.3482 3129.2972 3136.9317 3142.3723 3148.8301 3153.7923 3157.7918 3162.7617 3167.1709 3168.0112 3179.9265 4.2623 5.0772 4.0445 3.8800 3.3674 3.5757 5.3305 5.0703 4.5417 5.1230 4.5802 4.1281 3.5667 6.4872 3.6037 2.1748 5.0095 2.8717 2.8837 3.9072 3.3007 5.1090 4.3357 5.5712 6.3803 6.3662 5.0669 4.1500 1.7580 1.8734 2.9335 2.4903 1.9050 2.1242 1.7501 3.7646 3.7151 1.2514 1.2518 1.7620 1.8660 1.6118 1.5015 1.6098 1.8403 1.6625 1.6282 3.4505 4.7245 1.3504 1.3386 1.8106 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