Gaussian 09 GINC-KIMIK2024 CBGUSER 000233329 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 266.18679999999983 0 1 AuxInfo=1/0/N:21,20,19,10,11,9,15,16,14,8,18,7,6,17,5,13,12,4,3,2,1/E:(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,16.3,17.3,18.1/rA:38OOON1CC3C3C3C3C3C3C3C3C3C3C3C3C2CCCHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s7;s7;s1s8;s2s12;s9s13;s10;s11;s3s15s16;s4s5;s1;s2;s3;s5;s8;s9;s10;s11;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8839.inp" -scrdir="/scratch/" chk=000233329.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 000233329 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 1 2 2 3 3 4 5 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 15 15 16 16 19 19 19 20 20 20 21 21 21 12 19 13 20 17 21 18 6 7 18 22 8 9 10 11 12 23 14 24 15 25 16 26 13 14 27 17 28 17 29 30 31 32 33 34 35 36 37 38 1.3835 1.4492 1.3746 1.45 1.3763 1.4482 1.155 1.5205 1.5172 1.4653 1.1321 1.4062 1.3957 1.4015 1.4068 1.3928 1.0881 1.3992 1.0885 1.3974 1.091 1.3894 1.0916 1.4253 1.3999 1.09 1.4004 1.0847 1.4109 1.0881 1.094 1.0941 1.0973 1.0949 1.0958 1.0953 1.0936 1.0937 1.0982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 13 17 6 6 6 7 7 18 5 5 8 5 5 10 6 6 12 6 6 14 7 7 15 7 7 16 1 1 8 2 2 12 9 9 13 10 10 17 11 11 17 3 3 15 1 1 1 30 30 31 2 2 2 33 33 34 3 3 3 36 36 37 1 2 3 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 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 19 20 21 7 18 22 18 22 22 8 9 9 10 11 11 12 23 23 14 24 24 15 25 25 16 26 26 8 13 13 12 14 14 13 27 27 17 28 28 17 29 29 15 16 16 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 117.3769 118.1477 117.9062 110.5773 109.6291 109.2254 112.8283 107.8859 106.5493 119.808 119.8764 120.3148 118.351 122.0588 119.5818 119.8758 119.1376 120.9854 120.213 120.8228 118.9638 120.946 119.9982 119.0542 120.5775 120.375 119.0469 124.8342 115.2096 119.9558 127.7073 112.8198 119.4717 120.1686 120.9334 118.8978 118.4643 119.8938 121.6417 118.8364 121.6833 119.4802 125.7203 112.6871 121.5925 110.3471 110.4027 101.5983 111.9854 111.0285 111.0227 110.1159 101.7795 110.0062 111.7501 111.0598 111.7648 110.3596 110.3549 101.7115 112.0349 110.9767 110.9501 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A64 A65 4 4 18 18 5 5 1 1 -1 -2 180.1825 estimate D2E/DX2|estimate D2E/DX2 180.8798 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 19 19 12 12 12 20 20 13 13 13 21 21 17 17 17 7 7 18 18 22 22 6 6 18 18 22 22 5 5 9 9 5 5 8 8 5 5 11 11 5 5 10 10 6 6 23 23 6 6 24 24 7 7 25 25 7 7 26 26 1 1 8 8 2 2 12 12 10 10 28 28 11 11 29 29 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 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 15 15 15 15 16 16 16 16 12 12 19 19 19 13 13 20 20 20 17 17 21 21 21 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 8 13 30 31 32 12 14 33 34 35 15 16 36 37 38 8 9 8 9 8 9 10 11 10 11 10 11 12 23 12 23 14 24 14 24 15 25 15 25 16 26 16 26 1 13 1 13 13 27 13 27 17 28 17 28 17 29 17 29 2 14 2 14 9 27 9 27 3 16 3 16 3 15 3 15 -2.5293 177.6931 63.0922 -61.2369 -179.081 -2.5759 177.8217 -60.3961 -179.0489 62.3294 -0.3039 179.7965 62.2759 -62.0917 -179.8916 -60.7565 118.9226 64.2644 -116.0564 -179.3343 0.3449 -76.6538 102.284 160.1608 -20.9014 42.7357 -138.3265 179.7273 0.115 0.0495 -179.5627 -179.6049 0.617 0.0727 -179.7054 179.3705 -0.1636 0.4056 -179.1284 -179.4033 0.8826 -0.4782 179.8077 -179.9108 -0.143 -0.3058 179.462 -0.0996 -179.9393 179.6826 -0.1571 -0.1317 -179.9653 179.4067 -0.4269 0.275 -179.5673 179.9929 0.1506 0.326 179.9051 -179.4633 0.1158 179.6445 -0.5126 0.0058 179.8487 -179.966 -0.0748 -0.1356 179.7557 179.9073 0.003 -0.2468 179.8489 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 189 228 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 66195 LenC2= 11164 LenP2D= 35577. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 4.21D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00045 0.00187 0.00280 0.00415 0.00682 0.01061 0.01417 0.01505 0.01587 0.01938 0.01999 0.02009 0.02028 0.02035 0.02064 0.02084 0.02089 0.02096 0.02106 0.02112 0.02114 0.02119 0.02150 0.02173 0.02213 0.02382 0.05732 0.05819 0.06793 0.08612 0.09901 0.09972 0.10145 0.10449 0.10596 0.10605 0.11138 0.13034 0.15586 0.15893 0.15986 0.15995 0.15999 0.16002 0.16006 0.16013 0.16026 0.16034 0.16038 0.16129 0.16256 0.16538 0.16692 0.19262 0.21786 0.22010 0.22639 0.23051 0.23621 0.23693 0.24287 0.24701 0.24936 0.25246 0.25737 0.25923 0.27817 0.30181 0.30486 0.31552 0.32155 0.33304 0.33888 0.33991 0.34151 0.34242 0.34327 0.34353 0.34384 0.34397 0.34590 0.34738 0.34776 0.34869 0.34992 0.35035 0.35480 0.35926 0.36362 0.38013 0.38550 0.39145 0.41085 0.41750 0.41906 0.43851 0.44566 0.44939 0.45079 0.45332 0.45804 0.46455 0.47702 0.49479 0.51078 0.55260 0.64593 1.22669 RFO step: Lambda=-3.54488759D-09. 1 2 3 0.00582292 0.00000918 0.00000000 0.00000444 0.00000005 0.00000005 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 A64 A65 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 2.65338 2.77278 2.65168 2.79511 2.65102 2.76835 2.25468 2.90900 2.92403 2.79840 2.09863 2.67573 2.66487 2.67289 2.68016 2.66683 2.06849 2.67031 2.07118 2.66795 2.07114 2.65917 2.07071 2.70930 2.66366 2.06770 2.67911 2.06746 2.67646 2.06754 2.09141 2.09161 2.07819 2.09222 2.07972 2.08142 2.09289 2.09286 2.07819 2.05099 2.06238 2.05130 1.98301 1.92434 1.86722 1.95041 1.88037 1.85112 2.09470 2.10243 2.08592 2.07886 2.13435 2.06903 2.10886 2.07520 2.09903 2.09323 2.09900 2.09083 2.11708 2.08654 2.07949 2.10930 2.09440 2.07948 2.16192 2.03277 2.08834 2.16849 2.03717 2.07489 2.11486 2.11813 2.05019 2.08451 2.08336 2.11531 2.09499 2.11716 2.07104 2.17662 2.01510 2.09146 1.93888 1.94222 1.83331 1.91538 1.91590 1.91665 1.92410 1.82713 1.93872 1.91701 1.92096 1.93410 1.94328 1.94314 1.83476 1.91252 1.91436 1.91435 3.13685 3.14991 0.01598 -3.10688 1.04928 -1.09048 3.11968 -0.92024 2.30030 -1.02532 -3.08604 1.10881 -0.00689 3.13763 1.07272 -1.06715 -3.13876 -1.12107 2.00286 1.08385 -2.07540 3.08927 -0.06997 -0.76412 2.42496 -2.95523 0.23385 1.30116 -1.79294 3.12725 0.00018 0.00314 -3.12393 -3.13822 0.02019 -0.01420 -3.13896 -3.09421 0.06139 0.00168 -3.12590 3.09611 -0.04954 0.00175 3.13928 -3.10624 0.01605 0.02063 -3.14026 0.00595 -3.13350 3.13080 -0.00866 -0.00205 -3.14010 3.12560 -0.01245 -0.00479 3.13819 3.14083 0.00063 0.03866 3.09971 -3.08503 -0.02398 3.08023 -0.06342 0.01317 -3.13049 -3.13955 -0.00101 -0.00157 3.13698 -3.13998 0.00439 0.00026 -3.13856 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 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 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0.00061 -0.00004 0.00000 0.00062 0.00065 0.00003 0.00006 -0.00064 -0.00077 -0.00005 -0.00018 -0.00011 -0.00002 0.00012 0.00022 0.00004 0.00010 -0.00001 0.00006 0.00002 0.00006 -0.00001 0.00003 0.00000 -0.00005 0.00013 0.00007 -0.00006 0.00010 -0.00015 0.00001 0.00013 0.00007 -0.00002 -0.00008 -0.00005 -0.00006 -0.00008 -0.00010 0.00004 0.00005 0.00009 0.00011 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 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 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0.00067 0.00002 0.00007 -0.00065 -0.00078 -0.00003 -0.00017 -0.00005 0.00001 0.00016 0.00023 0.00001 0.00009 -0.00002 0.00006 0.00002 0.00007 -0.00002 0.00003 -0.00001 -0.00007 0.00013 0.00007 -0.00012 0.00004 -0.00018 -0.00002 0.00016 0.00008 0.00002 -0.00007 -0.00003 -0.00006 -0.00008 -0.00011 0.00002 0.00005 0.00008 0.00011 2.65338 2.77280 2.65168 2.79510 2.65102 2.76836 2.25467 2.90888 2.92422 2.79837 2.09866 2.67574 2.66486 2.67286 2.68021 2.66682 2.06848 2.67032 2.07117 2.66798 2.07111 2.65913 2.07071 2.70930 2.66366 2.06770 2.67905 2.06746 2.67648 2.06754 2.09141 2.09160 2.07819 2.09223 2.07972 2.08142 2.09289 2.09286 2.07819 2.05099 2.06237 2.05125 1.98304 1.92450 1.86725 1.95030 1.88025 1.85113 2.09476 2.10238 2.08590 2.07904 2.13414 2.06903 2.10887 2.07522 2.09901 2.09325 2.09898 2.09084 2.11707 2.08655 2.07949 2.10929 2.09442 2.07947 2.16192 2.03277 2.08835 2.16849 2.03719 2.07489 2.11486 2.11812 2.05020 2.08452 2.08336 2.11530 2.09499 2.11716 2.07103 2.17663 2.01508 2.09147 1.93887 1.94222 1.83330 1.91540 1.91590 1.91666 1.92410 1.82714 1.93873 1.91700 1.92092 1.93411 1.94326 1.94313 1.83476 1.91252 1.91438 1.91436 3.13693 3.14976 0.01610 -3.10682 1.04921 -1.09056 3.11960 -0.92009 2.30031 -1.02514 -3.08586 1.10896 -0.00683 3.13772 1.07273 -1.06712 -3.13875 -1.12616 1.99720 1.07877 -2.08106 3.08430 -0.07553 -0.75992 2.42978 -2.95119 0.23851 1.30533 -1.78815 3.12668 -0.00060 0.00315 -3.12413 -3.13767 0.02078 -0.01422 -3.13895 -3.09358 0.06206 0.00171 -3.12584 3.09547 -0.05033 0.00172 3.13911 -3.10630 0.01606 0.02079 -3.14003 0.00595 -3.13341 3.13077 -0.00859 -0.00202 -3.14003 3.12558 -0.01243 -0.00480 3.13813 3.14096 0.00070 0.03854 3.09975 -3.08521 -0.02401 3.08039 -0.06334 0.01318 -3.13055 -3.13958 -0.00107 -0.00165 3.13687 -3.13995 0.00445 0.00034 -3.13844 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.017798 0.005823 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -6.865265e-08 Optimization completed on the basis of negligible forces. -- 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 1 2 2 3 3 4 5 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 15 15 16 16 19 19 19 20 20 20 21 21 21 12 19 13 20 17 21 18 6 7 18 22 8 9 10 11 12 23 14 24 15 25 16 26 13 14 27 17 28 17 29 30 31 32 33 34 35 36 37 38 1.4041 1.4673 1.4032 1.4791 1.4029 1.4649 1.1931 1.5394 1.5473 1.4808 1.1105 1.4159 1.4102 1.4144 1.4183 1.4112 1.0946 1.4131 1.096 1.4118 1.096 1.4072 1.0958 1.4337 1.4095 1.0942 1.4177 1.0941 1.4163 1.0941 1.1067 1.1068 1.0997 1.1072 1.1005 1.1014 1.1075 1.1075 1.0997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 13 17 6 6 6 7 7 18 5 5 8 5 5 10 6 6 12 6 6 14 7 7 15 7 7 16 1 1 8 2 2 12 9 9 13 10 10 17 11 11 17 3 3 15 1 1 1 30 30 31 2 2 2 33 33 34 3 3 3 36 36 37 1 2 3 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 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 19 20 21 7 18 22 18 22 22 8 9 9 10 11 11 12 23 23 14 24 24 15 25 25 16 26 26 8 13 13 12 14 14 13 27 27 17 28 28 17 29 29 15 16 16 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 117.5132 118.1654 117.5309 113.6184 110.2566 106.9836 111.7501 107.7373 106.0616 120.0177 120.4604 119.5143 119.11 122.2892 118.5465 120.8287 118.9004 120.2657 119.9333 120.2639 119.7958 121.2995 119.5498 119.1459 120.8537 120.0002 119.1456 123.8689 116.4692 119.6533 124.2456 116.7211 118.8827 121.1727 121.36 117.4672 119.4335 119.3678 121.1984 120.0341 121.3041 118.6618 124.7112 115.4565 119.832 111.0898 111.2809 105.0407 109.7432 109.7728 109.8162 110.2426 104.687 111.0804 109.8367 110.0627 110.8156 111.3416 111.3339 105.1242 109.5793 109.6846 109.6839 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A64 4 18 5 1 -1 179.7282 -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 19 19 12 12 12 20 20 13 13 13 21 21 17 17 17 7 7 18 18 22 22 6 6 18 18 22 22 5 5 9 9 5 5 8 8 5 5 11 11 5 5 10 10 6 6 23 23 6 6 24 24 7 7 25 25 7 7 26 26 1 1 8 8 2 2 12 12 10 10 28 28 11 11 29 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 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 15 15 15 15 16 16 16 12 12 19 19 19 13 13 20 20 20 17 17 21 21 21 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 8 13 30 31 32 12 14 33 34 35 15 16 36 37 38 8 9 8 9 8 9 10 11 10 11 10 11 12 23 12 23 14 24 14 24 15 25 15 25 16 26 16 26 1 13 1 13 13 27 13 27 17 28 17 28 17 29 17 29 2 14 2 14 9 27 9 27 3 16 3 16 3 15 3 0.9153 -178.0113 60.1195 -62.4802 178.7443 -52.726 131.7978 -58.7468 -176.8169 63.5299 -0.395 179.7728 61.4625 -61.143 -179.8379 -64.2328 114.7557 62.1 -118.9115 177.0023 -4.0093 -43.7807 138.9401 -169.3224 13.3984 74.5511 -102.7281 179.1781 0.0102 0.18 -178.9879 -179.8069 1.1571 -0.8134 -179.8494 -177.2852 3.5173 0.0965 -179.101 177.3943 -2.8385 0.1004 179.8675 -177.9746 0.9197 1.182 -179.9236 0.3409 -179.5366 179.3814 -0.496 -0.1172 -179.9142 179.0835 -0.7136 -0.2744 179.8052 179.9564 0.0361 2.2153 177.6004 -176.7592 -1.374 176.4841 -3.6338 0.7543 -179.3636 -179.8832 -0.0578 -0.09 179.7354 -179.9074 0.2515 0.0151 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 266.18679999999983 AuxInfo=1/0/N:21,20,19,10,11,9,15,16,14,8,18,7,6,17,5,13,12,4,3,2,1/E:(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,16.3,17.3,18.1/rA:38OOON1CC3C3C3C3C3C3C3C3C3C3C3C3C2CCCHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s7;s7;s1s8;s2s12;s9s13;s10;s11;s3s15s16;s4s5;s1;s2;s3;s5;s8;s9;s10;s11;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.860105 0.000000 7.867247 9.357655 0.000000 5.879220 7.055694 7.123921 0.000000 4.993323 5.691183 5.672815 2.620213 0.000000 3.722981 4.171896 6.359515 3.441481 1.520549 0.000000 5.351276 6.399338 4.155693 3.506561 1.517192 2.497119 0.000000 2.460774 3.746273 6.393939 3.820018 2.532852 1.406223 3.064480 0.000000 4.184621 3.617109 7.315142 4.440112 2.524758 1.395714 3.564004 2.430393 0.000000 5.965389 6.649486 3.706602 4.820432 2.507120 3.181218 1.401522 3.863066 3.852964 0.000000 5.575164 7.169457 3.606405 3.566499 2.558687 3.464241 1.406824 3.556340 4.727021 2.426960 0.000000 1.383505 2.513551 7.375496 5.018340 3.813421 2.422530 4.357379 1.392816 2.804505 4.941296 4.861272 0.000000 2.371820 1.374627 8.230857 5.766470 4.325575 2.805049 5.060257 2.440106 2.426144 5.408783 5.848884 1.425341 0.000000 3.662185 2.311288 8.193281 5.513673 3.814757 2.423038 4.728936 2.809597 1.399174 4.937910 5.781568 2.440244 1.399921 0.000000 6.713369 7.606897 2.470945 5.884347 3.806307 4.442562 2.435368 4.872859 5.150242 1.397353 2.814708 5.875159 6.438887 6.111756 0.000000 6.360210 8.064939 2.320013 4.888795 3.831501 4.643555 2.428634 4.623452 5.832748 2.805610 1.389403 5.801168 6.810766 6.812300 2.453905 0.000000 6.878485 8.250609 1.376264 5.893334 4.302186 5.027241 2.785646 5.175760 5.993304 2.403941 2.410780 6.240689 7.058781 6.940144 1.400376 1.410859 0.000000 5.348536 6.359968 6.386004 1.154968 1.465314 2.440527 2.484766 3.047154 3.488603 3.748117 2.873944 4.335377 5.016710 4.664375 4.900070 4.251444 5.081322 0.000000 1.449234 4.308617 7.435283 5.708870 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0.14312 1.17427 0.81409 0.74509 0.52206 0.88398 0.86533 0.91110 0.14000 0.21494 0.10469 1.17432 0.81405 0.74907 0.54631 0.87957 0.83835 0.92369 0.13914 0.16106 0.15987 1.17444 0.81399 0.77849 0.30234 0.78438 0.81351 0.95174 0.04616 0.07811 -0.06824 1.17459 0.81357 0.77992 0.33604 0.79465 0.88664 0.86388 0.22093 0.18220 0.17545 1.17433 0.81426 0.75124 0.68437 0.92262 0.98105 0.74564 0.17021 0.20316 0.09272 1.17434 0.81419 0.75415 0.67320 0.92492 0.88728 0.83185 0.17349 0.16082 0.10956 1.17432 0.81428 0.75155 0.68098 0.91558 0.87878 0.85846 0.17943 0.14698 0.14016 0.49788 0.24839 0.51674 0.22767 0.51989 0.24321 0.51848 0.24505 0.51651 0.22932 0.51338 0.22945 0.51900 0.23357 0.51388 0.22754 0.51654 0.25271 0.51598 0.25054 0.51473 0.24449 0.51591 0.25332 0.51825 0.26112 0.51537 0.25128 0.51706 0.25983 0.51694 0.25901 0.51392 0.24017 1.5567 -4.8331 0.8334 5.1456 -113.0501 -133.7165 -110.9103 -3.9456 14.0356 9.5670 6.1755 -14.4909 8.3153 -3.9456 14.0356 9.5670 33.0282 -59.1489 -31.8193 7.2060 -61.5585 1.8361 -7.3022 4.6517 22.5994 -30.9819 -6415.4413 -2141.3677 -1118.3034 -266.4351 287.0638 -100.2669 107.0601 23.5913 37.4180 -1290.7765 -1312.4168 -540.1584 -53.1813 47.9285 -27.8645 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 0 266.18679999999983 AuxInfo=1/0/N:21,20,19,10,11,9,15,16,14,8,18,7,6,17,5,13,12,4,3,2,1/E:(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,16.3,17.3,18.1/rA:38OOON1CC3C3C3C3C3C3C3C3C3C3C3C3C2CCCHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s7;s7;s1s8;s2s12;s9s13;s10;s11;s3s15s16;s4s5;s1;s2;s3;s5;s8;s9;s10;s11;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.851212 0.000000 8.324614 9.716668 0.000000 5.941961 7.200756 7.241995 0.000000 5.044260 5.784806 5.789485 2.673949 0.000000 3.767422 4.245942 6.583337 3.513361 1.539379 0.000000 5.494160 6.548586 4.243073 3.555258 1.547329 2.583121 0.000000 2.484281 3.771672 6.755446 3.867787 2.560350 1.415937 3.197697 0.000000 4.235955 3.706919 7.487205 4.558981 2.561107 1.410187 3.632040 2.441485 0.000000 5.569678 6.359665 3.761359 4.916065 2.554270 3.022336 1.414433 3.571378 3.741278 0.000000 6.358201 7.777095 3.686835 3.567811 2.598144 3.809639 1.418277 4.192455 4.972668 2.435038 0.000000 1.404109 2.507731 7.784413 5.095317 3.865106 2.458552 4.504358 1.411224 2.833909 4.610811 5.549954 0.000000 2.412787 1.403207 8.590344 5.871478 4.385762 2.846404 5.197594 2.459488 2.458773 5.134317 6.425166 1.433701 0.000000 3.703066 2.394688 8.434490 5.630181 3.859403 2.444189 4.822167 2.812908 1.413067 4.746228 6.161628 2.448380 1.409550 0.000000 6.475452 7.433620 2.498607 5.978047 3.867119 4.393617 2.463473 4.745756 5.110226 1.411817 2.825921 5.706115 6.300741 6.018145 0.000000 7.162575 8.679533 2.383702 4.914169 3.889421 4.965145 2.457372 5.224925 6.070464 2.816071 1.407170 6.486835 7.391455 7.189150 2.452275 0.000000 7.220105 8.532860 1.402861 5.975652 4.389540 5.205735 2.843441 5.461679 6.132074 2.443431 2.445641 6.559522 7.342907 7.133067 1.417722 1.416324 0.000000 5.401016 6.475674 6.494062 1.193126 1.480849 2.478124 2.507052 3.075572 3.563227 3.809348 2.874811 4.393889 5.094020 4.740653 4.966405 4.279257 5.153650 0.000000 1.467291 4.317333 7.859120 5.759346 5.234977 4.286629 5.436445 2.871391 5.124251 5.649805 5.998940 2.455185 3.752673 4.902299 6.375591 6.681718 6.858819 5.371211 0.000000 2.922158 1.479111 10.742434 7.646787 6.685770 5.174060 7.524476 4.462050 4.823141 7.500566 8.639186 3.112963 2.473077 3.599315 8.574665 9.586991 9.563500 7.115155 4.280107 0.000000 8.769640 9.939292 1.464949 8.419918 6.657430 7.246809 5.147724 7.408957 7.974920 4.301230 4.896632 8.266174 8.940220 8.785586 2.890412 3.724905 2.452337 7.563623 8.418558 11.045042 0.000000 5.890123 6.187310 6.189917 3.165987 1.110549 2.145162 2.162074 3.442059 2.584435 2.928114 3.178394 4.603397 4.830865 3.994984 4.220275 4.393307 4.815814 2.082362 6.236956 7.182651 6.992186 0.000000 2.754337 4.677080 6.307759 3.561806 2.740767 2.168200 3.053704 1.094596 3.426907 3.620080 3.714434 2.178717 3.455835 3.907399 4.616758 4.683455 5.073997 2.935590 2.539766 5.197426 7.090527 3.798184 0.000000 5.331634 4.570427 7.664435 4.810248 2.769265 2.178942 3.849831 3.438535 1.096019 3.944828 5.174553 3.929900 3.445978 2.176510 5.293059 6.264818 6.318410 3.807143 6.197537 5.724006 8.136960 2.326532 4.335139 0.000000 5.225022 5.574846 4.658522 5.338908 2.737760 2.717623 2.175066 3.367380 3.067780 1.096001 3.430422 4.168332 4.426568 3.931986 2.168335 3.911979 3.433090 4.166118 5.578573 6.824188 4.954325 2.958458 3.728281 3.269028 0.000000 6.650953 8.183015 4.547225 2.857071 2.816273 4.128206 2.183198 4.476249 5.348476 3.432645 1.095774 5.875345 6.806399 6.563663 3.921643 2.163977 3.433278 2.502637 6.208040 8.917970 5.853862 3.389388 3.903344 5.542428 4.342647 0.000000 4.557315 2.561765 9.249591 6.530245 4.750370 3.444635 5.723919 3.906786 2.191633 5.545721 7.097235 3.427954 2.146345 1.094178 6.781511 8.103033 7.971459 5.653965 5.856138 3.783228 9.504611 4.694274 5.001333 2.527184 4.633078 7.518772 0.000000 6.826078 7.564630 2.791766 6.987684 4.722973 5.028319 3.445840 5.344513 5.543433 2.169140 3.919819 6.109176 6.566553 6.290794 1.094053 3.451910 2.194037 5.932517 6.825246 8.777925 2.589557 4.995882 5.328132 5.707296 2.482178 5.015577 6.948943 0.000000 7.971261 9.657026 2.562491 5.350098 4.781145 5.921700 3.455276 6.109505 7.079461 3.910004 2.185643 7.384985 8.366231 8.209565 3.434933 1.094094 2.165525 4.922304 7.344405 10.495978 4.024167 5.279016 5.453099 7.269617 5.005857 2.509414 9.143779 4.347273 0.000000 2.132240 4.797532 6.847432 5.740776 4.951302 4.178936 4.847481 2.845085 5.135539 4.932810 5.333904 2.767092 4.098701 5.094633 5.488343 5.846631 5.922024 5.237414 1.106728 5.036965 7.371124 5.985138 2.336630 6.160920 4.965157 5.669289 6.087404 5.911089 6.505642 0.000000 2.134684 4.850492 8.027599 5.024099 4.999142 4.225100 5.340164 2.867965 5.197428 5.826002 5.764268 2.786773 4.132540 5.150313 6.633788 6.571567 6.974837 4.835418 1.106830 4.713905 8.758120 6.025205 2.336191 6.228001 5.874909 5.779702 6.147389 7.233009 7.153195 1.810391 0.000000 2.049353 4.733507 8.629044 6.764061 6.334380 5.355369 6.493805 3.943643 6.108119 6.639393 7.004884 3.330106 4.461528 5.731217 7.267747 7.598335 7.725546 6.441845 1.099733 4.440030 9.117259 7.332483 3.633445 7.195299 6.548685 7.209215 6.605333 7.641656 8.208593 1.804919 1.805483 0.000000 3.402952 2.132318 11.164070 7.303166 6.630624 5.178723 7.653462 4.585633 4.797434 7.804686 8.741962 3.402014 2.765714 3.666302 8.981200 9.805799 9.919127 6.888973 4.672549 1.107157 11.578014 7.068372 5.327958 5.629066 7.169884 8.902495 3.817607 9.286642 10.690972 5.519012 4.860221 4.916929 0.000000 3.849993 2.055332 11.563031 8.728745 7.672695 6.142941 8.476960 5.484902 5.661317 8.344042 9.629625 4.114584 3.339487 4.336560 9.370690 10.533378 10.421335 8.171297 5.176580 1.100541 11.765265 8.115975 6.236008 6.491147 7.596715 9.955878 4.293832 9.477723 11.463068 5.901079 5.697567 5.192825 1.806638 0.000000 2.257394 2.138429 10.444869 7.532484 6.720122 5.263335 7.429701 4.290191 5.199726 7.442696 8.428341 2.927486 2.809385 4.139174 8.431722 9.312631 9.319635 7.061392 3.446637 1.101440 10.780288 7.366283 4.827798 6.200332 6.881834 8.686631 4.546990 8.666176 10.163136 4.284081 3.939890 3.440265 1.809873 1.812701 0.000000 8.121211 9.313165 2.133908 8.515471 6.656896 7.020900 5.201564 7.023890 7.728170 4.226762 5.129741 7.733442 8.411116 8.387473 2.876669 4.096298 2.778134 7.622934 7.779828 10.388964 1.107510 7.093212 6.726453 8.007604 4.743705 6.127912 9.107062 2.380420 4.523675 6.713775 8.231117 8.401869 10.998446 11.060107 10.083909 0.000000 9.074036 9.943881 2.133801 8.596964 6.636429 7.238362 5.198229 7.583925 7.803304 4.226396 5.124620 8.434087 8.950533 8.640007 2.877245 4.092453 2.775750 7.665194 8.887978 11.145733 1.107496 6.803410 7.408469 7.833496 4.750571 6.122272 9.264479 2.387384 4.519968 7.885876 9.242957 9.642969 11.662641 11.835122 10.988198 1.809750 0.000000 9.711977 10.980470 2.048455 9.270718 7.657485 8.296523 6.126852 8.416152 9.060908 5.367267 5.718736 9.276645 9.995476 9.874411 3.962696 4.431912 3.328291 8.480491 9.269878 12.056983 1.099730 7.999156 8.030434 9.221154 6.050650 6.595630 10.600786 3.683344 4.490484 8.198304 9.596998 9.915440 12.604873 12.772348 11.749504 1.804580 1.804561 0.000000 0.4825809 0.1524605 0.1395011 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= 236 237 237 237 237 MxSgAt= 38 MxSgA2= 38. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 66195 LenC2= 11042 LenP2D= 35066. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 4.44D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 235 235 236 236 236 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -936.847179380263 -936.917313198887 -0.070133818624 -937.046282050140 -0.128968851253 -936.560554951394 0.485727098746 -937.075132401494 -0.514577450100 -937.126085178107 -0.050952776613 -937.127223516361 -0.001138338254 -937.127317159896 -0.000093643535 -937.127329376441 -0.000012216544 -937.127352791706 -0.000023415265 -937.127352216859 0.000000574847 -937.127353384529 -0.000001167669 -937.127353414107 -0.000000029578 -937.127353483083 -0.000000068976 -937.127353490511 -0.000000007428 -937.127353490687 -0.000000000176 -937.127353490705 -0.000000000018 -937.127353490715 -0.000000000010 -937.127353491 18 9.336048549306e+02 -5.329254742464e+03 1.886489836665e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274097. IVT= 200162 IEndB= 200162 NGot= 939524096 MDV= 492602940 LenX= 492602940 LenY= 492542963 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.12459389e-01 -1.90149058e+00 3.27897732e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002125941 -0.002339123 -0.008491412 -0.003190622 -0.001534260 0.002828325 0.008477264 -0.004475891 -0.006510091 -0.012001959 0.063577635 -0.057701410 0.001930098 0.008328948 0.013873417 0.001467580 0.004801657 0.002625553 0.001336613 0.005619190 0.001200581 0.004471849 0.003325252 -0.000011664 -0.001389974 0.001766202 0.006957035 -0.003405506 0.001684167 0.004520379 -0.004529709 0.004718219 -0.005831462 -0.007800624 -0.001792383 0.009126789 0.004876980 0.007652459 0.011896918 0.003836257 0.003451998 0.002932643 0.001638957 -0.003276510 0.003710865 -0.000735442 -0.000895741 0.001251642 0.001065649 0.003246854 -0.013409456 0.013031605 -0.055048085 0.052506662 -0.009788508 -0.007709976 -0.000559823 -0.014572588 -0.008744383 0.005915763 0.006495357 -0.001209693 -0.012198439 -0.004457984 -0.006266939 -0.011738170 0.001524546 -0.000383256 -0.003724124 0.002556180 0.003567802 0.002995669 -0.002031164 0.000865236 0.003222124 -0.001125782 0.003316100 -0.001192205 -0.002580839 -0.001515187 0.000771312 0.002685729 -0.003454755 0.004477895 0.002585334 -0.001240231 -0.002445084 0.008292471 -0.001409928 -0.002759591 0.002558923 0.006301826 -0.005318151 0.003989342 0.000022609 -0.007611432 -0.003622668 -0.002082201 -0.004469080 -0.005219158 -0.004770487 -0.003796477 -0.002597849 -0.004306828 -0.003461958 -0.002793460 -0.006599048 0.005949036 0.003560339 0.001402793 0.008412466 0.003336818 -0.004594039 0.006054952 0.063577635 0.012022817 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -937.144972595482 -937.145272133278 -0.000299537796 -937.145270026498 0.000002106780 -937.145273543336 -0.000003516838 -937.145151269233 0.000122274103 -937.145151115411 0.000000153822 -937.145151517349 -0.000000401938 -937.145151880019 -0.000000362670 -937.145151909855 -0.000000029836 -937.145151911246 -0.000000001392 -937.145151911443 -0.000000000197 -937.145151911423 0.000000000020 -937.145151911 12 9.324998018619e+02 -5.272765845383e+03 1.858905953577e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274097. IVT= 200162 IEndB= 200162 NGot= 939524096 MDV= 492602940 LenX= 492602940 LenY= 492542963 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.803608 -18.797794 -18.781203 -14.014366 -9.974102 -9.970550 -9.965952 -9.961617 -9.958403 -9.955988 -9.948924 -9.936308 -9.928979 -9.925404 -9.914532 -9.914162 -9.914085 -9.912791 -9.911417 -9.909994 -9.908687 -0.980928 -0.973453 -0.951753 -0.839426 -0.797285 -0.781605 -0.739915 -0.693885 -0.689764 -0.686716 -0.665769 -0.648423 -0.631528 -0.610704 -0.564836 -0.556203 -0.539800 -0.534406 -0.488661 -0.488249 -0.474176 -0.460292 -0.448511 -0.434267 -0.422143 -0.420835 -0.417973 -0.411939 -0.407260 -0.400198 -0.398553 -0.384853 -0.384236 -0.375458 -0.374529 -0.362439 -0.343970 -0.342114 -0.340040 -0.327557 -0.320701 -0.305006 -0.301580 -0.296244 -0.291795 -0.287534 -0.283409 -0.280164 -0.276106 -0.243901 -0.234774 -0.216748 -0.197688 -0.190891 -0.049658 -0.046989 -0.038727 -0.030730 -0.009145 -0.004263 0.024398 0.038702 0.055468 0.076439 0.081477 0.085559 0.086977 0.092165 0.096376 0.097806 0.121845 0.129056 0.135623 0.139829 0.142769 0.152893 0.156845 0.159841 0.161779 0.162402 0.163313 0.168676 0.178139 0.179971 0.184879 0.190434 0.201726 0.204544 0.206010 0.208788 0.218219 0.225890 0.237205 0.245870 0.248546 0.257789 0.263982 0.265733 0.278052 0.280850 0.286327 0.288828 0.291695 0.300348 0.306684 0.309044 0.315152 0.317480 0.321975 0.334854 0.341513 0.348952 0.356395 0.364555 0.369835 0.374837 0.378074 0.387562 0.390680 0.394665 0.402184 0.412204 0.414691 0.416634 0.423720 0.428961 0.435194 0.443736 0.447832 0.456075 0.458898 0.470779 0.479270 0.494869 0.501053 0.519433 0.529520 0.534370 0.546495 0.560634 0.582228 0.592599 0.612695 0.616762 0.617958 0.635318 0.642938 0.651965 0.665303 0.675482 0.700246 0.726522 0.733125 0.754810 0.766785 0.776505 0.781945 0.783360 0.798105 0.815939 0.835618 0.842862 0.859554 0.866726 0.889886 0.911846 0.916742 0.940926 0.955860 0.965798 0.970228 0.984367 1.001861 1.025861 1.032115 1.034369 1.042842 1.049858 1.055074 1.058515 1.063570 1.075090 1.093305 1.096529 1.115885 1.146011 1.160345 1.164786 1.196975 1.200333 1.213182 1.230807 1.283590 1.338236 1.380984 1.397459 1.429616 1.469603 1.491865 1.744112 1.783385 1.795071 22.258653 22.348027 22.506635 22.508181 22.523619 22.534814 22.547400 22.552956 22.574524 22.593448 22.629132 22.652430 22.699272 22.714719 22.721911 22.778457 22.787103 31.497160 41.551138 41.553595 41.561232 29.116447 29.116480 29.117268 22.047708 15.955836 15.957002 15.956222 15.956246 15.958238 15.958328 15.948154 15.958575 15.954902 15.955253 15.954389 15.952626 15.954289 15.954559 15.954592 15.954350 15.954354 2.500428 2.539586 2.582185 2.154271 1.562787 1.559071 1.606674 1.706810 1.662502 1.622501 1.653025 1.626649 1.672950 1.695673 1.459220 1.495381 1.631119 1.597426 1.459193 1.279515 1.390389 1.655470 1.513807 1.405244 1.199899 1.447122 1.164514 1.310562 1.227135 1.245593 1.211462 1.362589 1.250685 1.324117 1.318336 1.407857 1.259617 1.397778 1.163311 1.435522 1.525931 1.894214 1.916030 1.610251 1.682757 1.896354 1.794395 1.610248 1.629980 1.931126 1.151113 1.630156 1.716853 1.866704 1.377677 1.580575 1.583805 1.649608 1.800809 1.853375 1.981805 1.896304 1.926350 1.417857 1.197248 1.697061 1.290385 1.359452 1.604561 1.517698 1.375703 1.358080 1.320919 1.372759 1.416969 1.512304 1.345726 1.592835 1.462506 1.579298 1.198036 1.459475 1.361011 1.650112 1.180074 1.378278 1.399485 1.400327 1.563593 1.642543 1.421609 1.128050 1.313041 1.317518 1.515470 1.432379 1.502648 1.454433 1.666760 1.726788 1.550728 1.760698 1.906512 1.687530 1.935448 1.469364 1.671152 1.640407 1.794200 1.406898 1.777505 1.882284 1.667269 1.761008 1.859792 1.689141 2.072378 1.899366 1.873063 1.965872 1.560415 1.784630 1.930116 1.631372 2.207195 2.006071 1.671230 1.833165 1.839379 2.015988 1.728632 1.893265 1.920127 1.617541 1.901772 1.867563 1.947307 1.825155 2.049270 2.089672 2.169654 3.158535 2.516729 3.184808 2.247088 2.460558 2.082210 2.036372 2.193045 1.988252 2.285363 2.449972 2.446737 2.382597 2.521018 2.561964 2.770484 2.546051 2.684826 3.680089 2.779038 2.395424 2.822959 2.800188 2.835628 2.792794 2.860601 2.806820 2.756016 2.777841 2.869456 2.998568 3.209655 2.925838 2.703297 2.781805 2.622222 2.836790 2.886828 2.666571 2.899464 2.735782 2.910093 2.739083 2.847357 2.937153 2.849313 2.695288 2.789129 2.829203 2.664471 2.946760 2.783724 3.569328 2.974414 2.788525 3.030077 3.030553 3.094421 5.409754 5.369881 5.399726 57.409774 57.405442 57.391051 57.390811 57.391923 57.414968 57.407638 57.409500 57.408700 57.408243 57.402079 57.395501 57.383078 57.400906 57.398607 57.381405 57.386984 80.060251 105.841959 105.841546 105.841081 9.324998018619D+02 PT10856.700S 2017-12-19T19:58:27.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.297089 -0.249549 -0.257286 0.015328 -0.446361 0.598326 0.493425 -0.494059 -0.487644 -0.407869 -0.370466 0.244200 0.165643 -0.341800 -0.375531 -0.385437 0.325089 -0.227864 -0.539593 -0.503808 -0.540520 0.253732 0.255592 0.236896 0.236472 0.254176 0.257168 0.247422 0.258581 0.230749 0.233485 0.240781 0.230768 0.220629 0.233350 0.223105 0.224048 0.245910 0.00000 -9.97055 -9.96595 -9.96162 -9.95840 -9.95599 -9.94892 -9.93631 -9.92898 -9.92540 -9.91453 -9.91416 -9.91409 -9.91279 -9.91142 -9.90999 -9.90869 -0.98093 -0.97345 -0.95175 -0.83943 -0.79728 -0.78161 -0.73992 -0.69389 -0.68976 -0.68672 -0.66577 -0.64842 -0.63153 -0.61070 -0.56484 -0.55620 -0.53980 -0.53441 -0.48866 -0.48825 -0.47418 -0.46029 -0.44851 -0.43427 -0.42214 -0.42083 -0.41797 -0.41194 -0.40726 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H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 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10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.285257 -0.283824 -0.263387 -0.016831 -0.387972 0.571402 0.413783 -0.492082 -0.478851 -0.393737 -0.377435 0.242455 0.172669 -0.329316 -0.357634 -0.359531 0.317779 -0.205766 -0.538576 -0.520522 -0.537676 0.265220 0.254303 0.238738 0.248058 0.254006 0.254935 0.243118 0.253291 0.230708 0.229859 0.244741 0.213370 0.230378 0.259496 0.221177 0.221957 0.246954 0.00000 3.11429769e-01 -1.50984348e+00 3.73433536e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7916 -3.8376 0.9492 4.0317 -110.4052 -131.2874 -116.4524 -7.4334 10.2192 11.7157 8.9765 -11.9057 2.9293 -7.4334 10.2192 11.7157 -58.3607 -25.1672 -22.8244 33.9221 -51.9428 2.4436 -16.1015 -3.9208 19.3069 -42.2543 -6843.5412 -2124.0058 -1071.5863 -422.2797 262.7318 -275.8419 206.1147 91.4736 143.7552 -1393.5803 -1426.6839 -535.6190 -41.8405 68.9825 -62.2044 0 -937.1451519 9.832E-9 6.477E-6 6.6737769,-8.8516234,2.1778465,-5.5265859,7.5977212,8.7103371 C01 [X(C17H17N1O3)] 0.3114298 -1.5098435 0.3734335 @ -0.000002991 -0.000000210 -0.000004714 -0.000004767 -0.000010044 -0.000009663 0.000001315 0.000009300 -0.000008196 -0.000003880 0.000002252 0.000019311 -0.000002044 -0.000004222 0.000006691 -0.000002072 0.000001104 0.000019518 -0.000002731 -0.000003348 0.000002872 -0.000004041 -0.000003759 -0.000005233 0.000004541 -0.000007709 0.000001619 0.000001061 -0.000002502 -0.000000793 0.000004615 0.000006804 0.000005766 0.000008890 0.000004142 -0.000003606 0.000002589 -0.000003209 0.000007041 -0.000003380 -0.000017496 -0.000001524 0.000001600 0.000000708 -0.000002312 -0.000002049 0.000006760 0.000003906 -0.000001807 0.000005124 0.000001721 -0.000008742 0.000008790 0.000007868 0.000003602 0.000008934 -0.000008072 0.000009425 -0.000010724 0.000003526 0.000001203 -0.000000789 -0.000004330 -0.000005438 -0.000003327 0.000011044 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AuxInfo=1/0/N:21,20,19,10,11,9,15,16,14,8,18,7,6,17,5,13,12,4,3,2,1/E:(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,16.3,17.3,18.1/rA:38OOON1CC3C3C3C3C3C3C3C3C3C3C3C3C2CCCHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s7;s7;s1s8;s2s12;s9s13;s10;s11;s3s15s16;s4s5;s1;s2;s3;s5;s8;s9;s10;s11;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000233329 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C17H17NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.18679999999983 0 1 AuxInfo=1/0/N:21,20,19,10,11,9,15,16,14,8,18,7,6,17,5,13,12,4,3,2,1/E:(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,16.3,17.3,18.1/rA:38OOON1CC3C3C3C3C3C3C3C3C3C3C3C3C2CCCHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s7;s7;s1s8;s2s12;s9s13;s10;s11;s3s15s16;s4s5;s1;s2;s3;s5;s8;s9;s10;s11;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10227.inp" -scrdir="/scratch/" chk=000233329-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 000233329 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000132 0.000039 0.090157 0.027797 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.151021e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1544.2149507842 244 572 244 75 75 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.18679999999983 AuxInfo=1/0/N:21,20,19,10,11,9,15,16,14,8,18,7,6,17,5,13,12,4,3,2,1/E:(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,16.3,17.3,18.1/rA:38OOON1CC3C3C3C3C3C3C3C3C3C3C3C3C2CCCHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s7;s7;s1s8;s2s12;s9s13;s10;s11;s3s15s16;s4s5;s1;s2;s3;s5;s8;s9;s10;s11;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.851212 0.000000 8.324614 9.716668 0.000000 5.941960 7.200757 7.241996 0.000000 5.044260 5.784807 5.789485 2.673949 0.000000 3.767421 4.245943 6.583337 3.513360 1.539379 0.000000 5.494159 6.548586 4.243073 3.555259 1.547329 2.583121 0.000000 2.484280 3.771673 6.755446 3.867787 2.560350 1.415936 3.197697 0.000000 4.235954 3.706919 7.487205 4.558980 2.561107 1.410187 3.632040 2.441485 0.000000 5.569677 6.359665 3.761359 4.916065 2.554269 3.022336 1.414433 3.571377 3.741277 0.000000 6.358200 7.777095 3.686836 3.567811 2.598144 3.809638 1.418277 4.192454 4.972667 2.435038 0.000000 1.404109 2.507731 7.784413 5.095318 3.865106 2.458552 4.504357 1.411225 2.833909 4.610810 5.549954 0.000000 2.412787 1.403208 8.590344 5.871478 4.385762 2.846404 5.197594 2.459489 2.458774 5.134317 6.425165 1.433701 0.000000 3.703066 2.394688 8.434490 5.630181 3.859402 2.444189 4.822167 2.812908 1.413067 4.746228 6.161628 2.448380 1.409550 0.000000 6.475452 7.433621 2.498606 5.978047 3.867119 4.393618 2.463473 4.745756 5.110226 1.411818 2.825921 5.706115 6.300742 6.018145 0.000000 7.162574 8.679533 2.383703 4.914169 3.889421 4.965144 2.457372 5.224924 6.070463 2.816071 1.407170 6.486835 7.391456 7.189149 2.452275 0.000000 7.220104 8.532860 1.402861 5.975652 4.389540 5.205735 2.843441 5.461679 6.132074 2.443431 2.445642 6.559522 7.342907 7.133067 1.417722 1.416324 0.000000 5.401015 6.475674 6.494063 1.193126 1.480850 2.478124 2.507053 3.075572 3.563226 3.809347 2.874811 4.393889 5.094020 4.740653 4.966405 4.279257 5.153651 0.000000 1.467291 4.317334 7.859120 5.759347 5.234978 4.286629 5.436445 2.871391 5.124251 5.649805 5.998940 2.455185 3.752673 4.902298 6.375592 6.681718 6.858819 5.371212 0.000000 2.922159 1.479111 10.742434 7.646787 6.685770 5.174060 7.524476 4.462050 4.823141 7.500566 8.639186 3.112963 2.473077 3.599315 8.574666 9.586992 9.563500 7.115155 4.280107 0.000000 8.769640 9.939292 1.464949 8.419918 6.657429 7.246808 5.147723 7.408956 7.974919 4.301230 4.896633 8.266173 8.940220 8.785586 2.890411 3.724905 2.452337 7.563623 8.418558 11.045042 0.000000 5.890123 6.187310 6.189917 3.165987 1.110549 2.145162 2.162074 3.442059 2.584435 2.928114 3.178394 4.603397 4.830866 3.994984 4.220275 4.393307 4.815814 2.082362 6.236957 7.182652 6.992185 0.000000 2.754336 4.677080 6.307759 3.561807 2.740768 2.168200 3.053704 1.094596 3.426907 3.620080 3.714433 2.178716 3.455836 3.907399 4.616759 4.683455 5.073997 2.935590 2.539766 5.197427 7.090527 3.798185 0.000000 5.331634 4.570427 7.664436 4.810249 2.769266 2.178943 3.849831 3.438535 1.096019 3.944828 5.174553 3.929900 3.445977 2.176509 5.293059 6.264819 6.318410 3.807144 6.197537 5.724006 8.136960 2.326533 4.335139 0.000000 5.225022 5.574847 4.658522 5.338908 2.737760 2.717624 2.175066 3.367380 3.067780 1.096001 3.430422 4.168333 4.426569 3.931986 2.168335 3.911978 3.433090 4.166119 5.578574 6.824189 4.954325 2.958458 3.728281 3.269028 0.000000 6.650953 8.183015 4.547226 2.857071 2.816273 4.128206 2.183199 4.476249 5.348477 3.432644 1.095774 5.875345 6.806400 6.563663 3.921644 2.163976 3.433278 2.502637 6.208041 8.917970 5.853862 3.389389 3.903344 5.542428 4.342647 0.000000 4.557315 2.561765 9.249591 6.530245 4.750370 3.444636 5.723919 3.906786 2.191633 5.545721 7.097234 3.427954 2.146345 1.094178 6.781511 8.103033 7.971459 5.653964 5.856138 3.783228 9.504610 4.694274 5.001333 2.527183 4.633078 7.518772 0.000000 6.826078 7.564630 2.791766 6.987684 4.722974 5.028319 3.445840 5.344513 5.543434 2.169141 3.919820 6.109176 6.566554 6.290794 1.094054 3.451910 2.194037 5.932518 6.825246 8.777925 2.589556 4.995882 5.328132 5.707297 2.482178 5.015578 6.948943 0.000000 7.971260 9.657026 2.562491 5.350098 4.781144 5.921699 3.455276 6.109504 7.079461 3.910004 2.185643 7.384984 8.366231 8.209564 3.434933 1.094094 2.165525 4.922304 7.344404 10.495978 4.024167 5.279016 5.453098 7.269618 5.005856 2.509414 9.143779 4.347273 0.000000 2.132240 4.797533 6.847432 5.740776 4.951302 4.178936 4.847481 2.845085 5.135539 4.932810 5.333904 2.767092 4.098701 5.094633 5.488344 5.846631 5.922024 5.237414 1.106729 5.036965 7.371124 5.985139 2.336631 6.160920 4.965158 5.669289 6.087405 5.911089 6.505642 0.000000 2.134685 4.850492 8.027598 5.024099 4.999141 4.225099 5.340164 2.867965 5.197427 5.826001 5.764268 2.786773 4.132540 5.150313 6.633788 6.571566 6.974837 4.835418 1.106831 4.713906 8.758119 6.025206 2.336190 6.228001 5.874909 5.779702 6.147389 7.233008 7.153194 1.810391 0.000000 2.049353 4.733508 8.629044 6.764061 6.334380 5.355369 6.493805 3.943643 6.108119 6.639393 7.004884 3.330106 4.461528 5.731217 7.267747 7.598335 7.725546 6.441845 1.099733 4.440030 9.117258 7.332483 3.633445 7.195299 6.548686 7.209215 6.605333 7.641656 8.208593 1.804919 1.805483 0.000000 3.402952 2.132318 11.164070 7.303166 6.630624 5.178723 7.653462 4.585634 4.797434 7.804686 8.741962 3.402015 2.765714 3.666302 8.981201 9.805799 9.919127 6.888973 4.672549 1.107158 11.578014 7.068372 5.327958 5.629065 7.169884 8.902495 3.817607 9.286642 10.690972 5.519012 4.860222 4.916929 0.000000 3.849992 2.055332 11.563031 8.728745 7.672694 6.142940 8.476959 5.484902 5.661317 8.344042 9.629624 4.114584 3.339486 4.336560 9.370690 10.533377 10.421335 8.171297 5.176579 1.100540 11.765264 8.115974 6.236007 6.491147 7.596715 9.955877 4.293832 9.477723 11.463067 5.901079 5.697567 5.192825 1.806638 0.000000 2.257394 2.138429 10.444869 7.532484 6.720122 5.263335 7.429701 4.290191 5.199726 7.442696 8.428341 2.927486 2.809385 4.139174 8.431723 9.312631 9.319635 7.061392 3.446637 1.101440 10.780288 7.366284 4.827798 6.200331 6.881834 8.686631 4.546990 8.666176 10.163135 4.284081 3.939890 3.440265 1.809873 1.812700 0.000000 8.121212 9.313166 2.133907 8.515472 6.656896 7.020900 5.201563 7.023891 7.728170 4.226762 5.129741 7.733442 8.411116 8.387473 2.876669 4.096298 2.778134 7.622934 7.779829 10.388964 1.107509 7.093212 6.726454 8.007605 4.743705 6.127912 9.107062 2.380419 4.523675 6.713775 8.231117 8.401869 10.998446 11.060107 10.083910 0.000000 9.074036 9.943881 2.133801 8.596964 6.636428 7.238362 5.198228 7.583924 7.803304 4.226396 5.124620 8.434087 8.950533 8.640007 2.877244 4.092453 2.775750 7.665194 8.887978 11.145733 1.107496 6.803409 7.408469 7.833496 4.750571 6.122272 9.264479 2.387383 4.519968 7.885876 9.242957 9.642969 11.662641 11.835121 10.988198 1.809750 0.000000 9.711976 10.980470 2.048454 9.270718 7.657484 8.296523 6.126852 8.416152 9.060908 5.367267 5.718736 9.276644 9.995477 9.874411 3.962696 4.431912 3.328290 8.480491 9.269878 12.056983 1.099731 7.999156 8.030433 9.221154 6.050650 6.595630 10.600786 3.683343 4.490484 8.198303 9.596997 9.915439 12.604873 12.772348 11.749504 1.804579 1.804561 0.000000 C17H17NO3 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 0 266.18679999999983 AuxInfo=1/0/N:21,20,19,10,11,9,15,16,14,8,18,7,6,17,5,13,12,4,3,2,1/E:(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,16.3,17.3,18.1/rA:38OOON1CC3C3C3C3C3C3C3C3C3C3C3C3C2CCCHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s7;s7;s1s8;s2s12;s9s13;s10;s11;s3s15s16;s4s5;s1;s2;s3;s5;s8;s9;s10;s11;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4825809 0.1524605 0.1395011 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= 12880 NPrTT= 66195 LenC2= 11042 LenP2D= 35066. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 4.44D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 235 235 235 235 236 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -936.888257796264 -936.939178568846 -0.050920772582 -937.042968749181 -0.103790180335 -936.656898305097 0.386070444084 -937.110163913750 -0.453265608653 -937.143070150393 -0.032906236643 -937.145000017519 -0.001929867126 -937.145197924718 -0.000197907199 -937.145211124966 -0.000013200248 -937.145166383975 0.000044740992 -937.145163371952 0.000003012023 -937.145167264378 -0.000003892426 -937.145167238701 0.000000025677 -937.145167391321 -0.000000152620 -937.145167400249 -0.000000008928 -937.145167400481 -0.000000000231 -937.145167400503 -0.000000000022 -937.145167400500 0.000000000004 -937.145167400 18 9.324997347189e+02 -5.272765876816e+03 1.858906023913e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274501. IVT= 200566 IEndB= 200566 NGot= 939524096 MDV= 492602536 LenX= 492602536 LenY= 492542559 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523468 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454085245. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.27D-14 1.00D-09 XBig12= 4.07D+02 9.78D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.27D-14 1.00D-09 XBig12= 1.24D+02 1.83D+00. 114 vectors produced by pass 2 Test12= 1.27D-14 1.00D-09 XBig12= 7.21D-01 6.35D-02. 114 vectors produced by pass 3 Test12= 1.27D-14 1.00D-09 XBig12= 6.00D-04 2.67D-03. 85 vectors produced by pass 4 Test12= 1.27D-14 1.00D-09 XBig12= 8.31D-08 3.95D-05. 11 vectors produced by pass 5 Test12= 1.27D-14 1.00D-09 XBig12= 6.85D-12 1.70D-07. 3 vectors produced by pass 6 Test12= 1.27D-14 1.00D-09 XBig12= 1.80D-15 2.93D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 555 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 250.183 -2.807 182.454 -15.626 7.622 171.688 397.403 -23.379 341.646 -47.539 30.996 347.353 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3319.200S 2017-12-19T20:12:34.000+01:00 -18.80361 -18.79780 -18.78120 -14.01437 -9.97410 -9.97056 -9.96595 -9.96162 -9.95841 -9.95599 -9.94892 -9.93631 -9.92898 -9.92540 -9.91453 -9.91416 -9.91409 -9.91279 -9.91142 -9.91000 -9.90868 -0.98093 -0.97345 -0.95175 -0.83943 -0.79729 -0.78161 -0.73992 -0.69388 -0.68976 -0.68671 -0.66577 -0.64842 -0.63153 -0.61070 -0.56483 -0.55620 -0.53980 -0.53441 -0.48867 -0.48825 -0.47417 -0.46029 -0.44851 -0.43427 -0.42214 -0.42084 -0.41798 -0.41194 -0.40726 -0.40020 -0.39855 -0.38485 -0.38423 -0.37546 -0.37453 -0.36244 -0.34397 -0.34211 -0.34004 -0.32756 -0.32070 -0.30501 -0.30158 -0.29624 -0.29180 -0.28754 -0.28341 -0.28017 -0.27610 -0.24390 -0.23477 -0.21674 -0.19769 -0.19089 -0.04966 -0.04698 -0.03872 -0.03073 -0.00915 -0.00427 0.02439 0.03869 0.05546 0.07644 0.08147 0.08556 0.08697 0.09217 0.09637 0.09780 0.12185 0.12905 0.13562 0.13983 0.14277 0.15289 0.15685 0.15984 0.16178 0.16240 0.16331 0.16868 0.17815 0.17997 0.18487 0.19044 0.20174 0.20455 0.20602 0.20880 0.21821 0.22586 0.23718 0.24587 0.24856 0.25777 0.26397 0.26572 0.27802 0.28088 0.28632 0.28882 0.29170 0.30034 0.30668 0.30904 0.31515 0.31750 0.32195 0.33483 0.34151 0.34896 0.35640 0.36455 0.36983 0.37481 0.37804 0.38756 0.39066 0.39464 0.40217 0.41221 0.41467 0.41662 0.42372 0.42897 0.43516 0.44369 0.44779 0.45606 0.45891 0.47080 0.47928 0.49485 0.50106 0.51943 0.52949 0.53435 0.54653 0.56063 0.58224 0.59259 0.61269 0.61677 0.61792 0.63531 0.64294 0.65196 0.66529 0.67550 0.70027 0.72652 0.73311 0.75480 0.76682 0.77649 0.78195 0.78335 0.79809 0.81594 0.83561 0.84286 0.85956 0.86671 0.88988 0.91184 0.91674 0.94093 0.95587 0.96579 0.97024 0.98439 1.00187 1.02586 1.03212 1.03437 1.04284 1.04983 1.05505 1.05851 1.06356 1.07509 1.09332 1.09653 1.11588 1.14603 1.16036 1.16478 1.19698 1.20034 1.21320 1.23082 1.28360 1.33825 1.38098 1.39748 1.42965 1.46961 1.49188 1.74411 1.78336 1.79505 22.25865 22.34803 22.50664 22.50817 22.52362 22.53481 22.54740 22.55296 22.57452 22.59345 22.62913 22.65243 22.69927 22.71472 22.72191 22.77846 22.78711 31.49716 41.55113 41.55359 41.56123 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.285269 -0.283812 -0.263328 -0.016857 -0.387982 0.571467 0.413933 -0.492210 -0.478689 -0.393935 -0.377353 0.242382 0.172649 -0.329272 -0.357425 -0.359652 0.317583 -0.205767 -0.538589 -0.520589 -0.537715 0.265226 0.254297 0.238736 0.248130 0.253960 0.254922 0.243099 0.253318 0.230714 0.229873 0.244736 0.213376 0.230394 0.259518 0.221201 0.221971 0.246957 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 N C C C C C C C C C C C C C C C C C -0.285269 -0.283812 -0.263328 -0.016857 -0.122756 0.571467 0.413933 -0.237912 -0.239953 -0.145805 -0.123393 0.242382 0.172649 -0.074350 -0.114326 -0.106334 0.317583 -0.205767 0.166734 0.182699 0.152414 0.00000 -1.87149825e-01 -1.56298917e+00 -1.92465763e-01 2.50183314e+02 -2.80690957e+00 1.82454024e+02 -1.56261534e+01 7.62174257e+00 1.71687894e+02 -6.7465 -5.5852 -0.0002 0.0006 0.0007 5.7148 14.0443 25.2839 31.0927 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.3782 25.2773 31.0243 62.7188 70.5042 91.7867 100.5900 106.4195 117.0544 138.5903 170.9123 183.9205 202.2917 218.2286 222.4109 240.3802 275.6021 277.1985 314.8617 329.9872 341.4352 366.4677 406.8030 414.7156 451.6555 466.7351 475.8226 503.7156 512.9799 541.4735 572.1803 593.8220 629.8459 638.4525 694.9756 721.0914 731.0904 755.8150 764.9597 811.3517 822.6809 828.8107 850.7941 866.3868 917.2314 940.2183 951.2409 956.7951 970.0161 975.0284 988.5195 1000.9150 1004.3339 1111.0673 1112.5809 1113.0629 1113.2193 1118.3501 1142.9686 1155.0647 1157.1532 1159.1740 1183.8604 1188.2101 1204.0846 1224.0033 1235.5188 1256.1787 1259.3242 1278.2314 1309.9831 1373.3982 1383.9325 1408.5304 1417.8588 1427.2812 1437.4281 1446.7127 1456.5868 1467.3076 1467.5984 1472.6446 1473.6677 1481.6232 1498.3860 1501.0381 1582.5372 1586.7483 1609.3105 1623.3612 2190.0005 2959.6900 2966.5687 2967.7926 2977.6797 3047.4632 3057.8650 3087.2316 3126.5287 3127.7722 3129.6610 3130.7349 3132.7165 3137.9423 3154.1024 3162.3006 3168.0278 3169.0546 4.6569 3.5775 5.0448 3.6823 3.1955 4.3090 3.4055 3.0032 4.2463 4.4459 1.7071 2.7193 3.0077 2.7764 1.7737 1.9743 1.9842 2.8972 5.2889 4.8197 4.5645 5.8043 5.9802 2.9607 5.7613 3.5270 4.6862 5.3843 2.9169 5.1432 6.1352 5.6493 6.6842 4.5544 3.9933 4.2605 3.7456 4.6478 4.0858 2.0867 1.4488 1.5267 1.8836 1.9791 4.8647 1.3950 1.4176 8.5934 1.3564 4.8766 8.7917 4.0435 2.7566 1.3027 1.7512 1.2605 1.3140 1.3727 1.8120 1.3862 1.4250 1.4279 1.3118 2.5208 1.5193 1.5382 3.2890 1.5851 2.3974 1.8767 1.3038 6.0020 6.4469 2.0946 3.5329 1.2166 1.1745 1.3576 1.0738 1.0494 1.0501 1.0881 1.1064 1.0560 2.4373 2.4327 7.3601 7.7059 6.3367 6.2562 12.5890 1.0331 1.0325 1.0810 1.0346 1.1039 1.1044 1.0972 1.0991 1.1001 1.1047 1.0899 1.0890 1.0893 1.0902 1.0943 1.0951 1.0956 0.0004 0.0013 0.0029 0.0085 0.0094 0.0214 0.0203 0.0200 0.0343 0.0503 0.0294 0.0542 0.0725 0.0779 0.0517 0.0672 0.0888 0.1312 0.3089 0.3092 0.3135 0.4593 0.5831 0.3000 0.6924 0.4527 0.6251 0.8049 0.4522 0.8885 1.1834 1.1737 1.5623 1.0938 1.1364 1.3052 1.1795 1.5643 1.4087 0.8093 0.5777 0.6179 0.8033 0.8753 2.4114 0.7266 0.7558 4.6351 0.7519 2.7315 5.0617 2.3867 1.6382 0.9475 1.2772 0.9201 0.9594 1.0116 1.3947 1.0896 1.1242 1.1305 1.0833 2.0969 1.2978 1.3578 2.9581 1.4737 2.2401 1.8066 1.3182 6.6702 7.2749 2.4484 4.1846 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