Gaussian 09 GINC-KIMIK2026 CBGUSER 000245366 EM64L-G09RevD.01 22-Jan-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 206.1332999999999 0 1 AuxInfo=1/0/N:15,13,16,12,10,7,8,5,6,9,11,14,4,1,3,2/CRV:9.3,10.3,11.3,12.3,14.1,15.1/rA:35O1OO1NCC3CCC3CC3CCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;;s7;s6s7;s5;s1s4s8;s10;s6;s2s3s9;s12;s2;s5;s5;s7;s7;s8;s8;s10;s10;s12;s12;s13;s13;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28387.inp" -scrdir="/scratch/" chk=000245366.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 000245366 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 7 8 8 8 9 10 10 10 12 12 12 13 13 13 15 15 15 16 16 16 11 14 16 14 5 6 11 10 17 18 9 13 8 9 19 20 11 21 22 14 12 23 24 15 25 26 27 28 29 30 31 32 33 34 35 1.2135 1.3927 1.4522 1.2138 1.4959 1.4192 1.4351 1.5351 1.1188 1.1133 1.3679 1.4895 1.5272 1.5068 1.1113 1.1138 1.5061 1.1133 1.1114 1.4601 1.5342 1.1093 1.1069 1.5265 1.1076 1.1089 1.0983 1.1052 1.1084 1.0967 1.0962 1.0959 1.0935 1.095 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 14 5 5 6 4 4 4 10 10 17 4 4 9 8 8 8 9 9 19 7 7 7 11 11 21 6 6 7 5 5 5 12 12 23 1 1 4 10 10 10 15 15 25 6 6 6 27 27 28 2 2 3 12 12 12 30 30 31 2 2 2 33 33 34 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 6 11 11 10 17 18 17 18 18 9 13 13 9 19 20 19 20 20 11 21 22 21 22 22 7 14 14 12 23 24 23 24 24 4 8 8 15 25 26 25 26 26 27 28 29 28 29 29 3 9 9 30 31 32 31 32 32 33 34 35 34 35 35 115.7859 120.7224 117.023 122.0767 111.1001 108.0887 109.2706 110.1589 111.1783 106.9058 119.7372 117.653 122.6016 111.0427 110.567 109.8732 109.2003 110.5139 105.5019 112.0001 110.5367 110.8504 108.6931 109.2309 105.2879 120.7853 125.9487 113.2565 110.842 109.7279 110.5649 109.885 110.1641 105.5241 118.9704 124.4532 116.5122 111.4671 110.158 109.8538 109.6677 109.5699 105.9746 115.0691 110.7368 110.5901 107.8738 107.2127 104.787 119.226 112.8499 127.9233 111.6196 111.1575 111.8111 107.2624 107.3406 107.4068 102.7628 109.6676 109.4793 112.1156 112.2002 110.3365 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 14 14 14 6 6 6 11 11 11 5 5 11 11 5 5 6 6 4 4 4 17 17 17 18 18 18 4 4 13 13 4 4 4 9 9 9 9 9 9 19 19 19 20 20 20 8 8 19 19 20 20 7 7 21 21 22 22 6 6 7 7 5 5 5 23 23 23 24 24 24 10 10 10 25 25 25 26 26 26 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 16 16 16 5 5 5 5 5 5 6 6 6 6 11 11 11 11 10 10 10 10 10 10 10 10 10 9 9 9 9 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 3 9 33 34 35 10 17 18 10 17 18 9 13 9 13 1 8 1 8 12 23 24 12 23 24 12 23 24 7 14 7 14 27 28 29 27 28 29 11 21 22 11 21 22 11 21 22 6 14 6 14 6 14 1 4 1 4 1 4 2 3 2 3 15 25 26 15 25 26 15 25 26 30 31 32 30 31 32 30 31 32 -0.0393 -179.7473 177.956 58.5571 -62.634 76.05 -162.977 -46.9833 -99.2021 21.7709 137.7646 -162.8071 18.2062 12.2007 -166.786 -2.3085 -179.524 -177.4914 5.293 -178.8646 59.5907 -56.3999 61.3879 -60.1568 -176.1473 -56.9355 -178.4802 65.5293 3.4412 -177.7593 -177.6242 1.1753 7.2251 -115.4187 128.8747 -171.7305 65.6257 -50.0809 48.3098 -73.0549 170.5874 -73.0702 165.565 49.2073 170.8788 49.5141 -66.8437 -33.8178 147.24 88.3602 -90.582 -156.0151 25.0427 147.2516 -35.7028 -90.3278 86.7177 24.0551 -158.8993 -5.0298 175.2932 173.8477 -5.8293 179.8381 57.859 -58.5162 -58.7095 179.3114 62.9362 57.1406 -64.8385 178.7863 60.0861 179.7995 -60.1744 -177.6519 -57.9385 62.0876 -61.7241 57.9892 178.0153 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 210 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 35 35 35 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= 9045 NPrTT= 45543 LenC2= 8214 LenP2D= 26772. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.03D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00119 0.00177 0.00282 0.00325 0.00369 0.00437 0.00461 0.00714 0.00743 0.01367 0.01449 0.01604 0.01818 0.01975 0.02885 0.03547 0.03632 0.03883 0.04651 0.04701 0.04848 0.04888 0.05321 0.05496 0.05510 0.05564 0.05949 0.06355 0.07323 0.07724 0.08203 0.08328 0.09064 0.09193 0.09457 0.09638 0.10156 0.10546 0.11985 0.12160 0.12372 0.12904 0.15339 0.15700 0.15949 0.16000 0.16023 0.16031 0.16059 0.16124 0.16761 0.19949 0.21266 0.21895 0.22216 0.22676 0.24422 0.24756 0.25124 0.26456 0.27028 0.27970 0.28861 0.29373 0.29558 0.29897 0.30889 0.31688 0.31985 0.32262 0.32311 0.32445 0.32474 0.32634 0.32703 0.32744 0.32843 0.32969 0.33036 0.33348 0.33408 0.33631 0.34064 0.34118 0.34189 0.34233 0.34344 0.34506 0.34702 0.37401 0.38875 0.41352 0.43780 0.45449 0.48690 0.56107 0.75580 0.97917 1.01774 RFO step: Lambda=-2.41368518D-08. 1 2 3 0.00107486 0.00000165 0.00000000 0.00000159 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 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 2.38905 2.66628 2.79958 2.38836 2.81880 2.70600 2.68582 2.92032 2.08408 2.08309 2.62502 2.86099 2.90318 2.88392 2.09752 2.08087 2.86912 2.09584 2.08216 2.79156 2.92066 2.09203 2.09557 2.91748 2.09702 2.09488 2.09097 2.08947 2.06945 2.08991 2.08853 2.09054 2.07828 2.08404 2.08410 2.00401 2.11267 2.02237 2.14804 1.96322 1.85690 1.91461 1.90646 1.93084 1.88897 2.07924 2.00737 2.19657 1.92369 1.91808 1.93966 1.91606 1.91002 1.85516 1.93189 1.92021 1.96060 1.89217 1.87932 1.87738 2.06785 2.23352 1.98135 1.95171 1.89832 1.92177 1.91269 1.91181 1.86548 2.11428 2.15737 2.01122 1.96368 1.91184 1.90580 1.91056 1.91165 1.85727 1.92845 1.94481 1.91909 1.87560 1.90114 1.89353 2.09502 2.04071 2.14745 1.93617 1.94389 1.93842 1.88158 1.87936 1.88176 1.82630 1.92731 1.92719 1.94083 1.94025 1.90145 0.00202 -3.13605 -3.13777 1.05547 -1.04856 1.43226 -2.76418 -0.72472 -1.69375 0.39299 2.43245 -2.80304 0.34040 0.32183 -2.81792 -0.01017 -3.12578 -3.13583 0.03174 3.13642 1.02170 -1.01705 1.07873 -1.03599 -3.07474 -0.99884 -3.11356 1.13088 0.01763 3.12416 -3.12602 -0.01949 0.99647 -1.08741 3.09560 -2.14314 2.05617 -0.04400 0.95079 -1.14010 3.05220 -1.16320 3.02909 0.93820 3.07142 0.98053 -1.11036 -0.64634 2.52540 1.46887 -1.64258 -2.78449 0.38724 2.50165 -0.66664 -1.67390 1.44100 0.35245 -2.81584 0.05213 -3.08582 -3.12308 0.02215 -3.13974 1.01419 -1.01337 -1.03336 3.12056 1.09301 1.00802 -1.12124 3.13439 1.04032 3.13627 -1.04920 -3.11289 -1.01693 1.08078 -1.08273 1.01323 3.11093 0.00001 -0.00001 0.00000 -0.00005 0.00002 0.00002 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 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 -0.00001 -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 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00005 0.00002 -0.00007 0.00000 0.00007 -0.00010 0.00007 0.00000 -0.00003 -0.00003 0.00001 0.00004 0.00000 -0.00002 0.00001 0.00002 -0.00002 -0.00001 0.00002 -0.00004 -0.00002 0.00000 0.00003 -0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00003 0.00003 -0.00003 0.00000 -0.00007 0.00004 -0.00003 0.00006 -0.00005 0.00007 -0.00002 -0.00003 0.00006 -0.00002 0.00000 -0.00003 0.00002 0.00000 0.00003 -0.00005 -0.00007 -0.00002 0.00001 0.00002 0.00011 0.00008 -0.00008 0.00000 0.00002 -0.00003 -0.00012 0.00001 0.00004 0.00009 -0.00002 -0.00003 0.00005 -0.00004 0.00000 0.00004 -0.00002 0.00000 0.00002 -0.00004 -0.00003 -0.00001 0.00005 0.00007 -0.00004 -0.00005 -0.00002 0.00007 -0.00002 0.00000 -0.00003 0.00002 0.00001 0.00002 0.00001 -0.00003 0.00003 -0.00005 0.00005 0.00000 -0.00006 -0.00007 0.00121 0.00128 0.00128 0.00006 0.00012 0.00020 0.00003 0.00009 0.00017 -0.00035 -0.00048 -0.00032 -0.00046 0.00037 0.00041 0.00034 0.00039 0.00016 0.00015 0.00013 0.00011 0.00011 0.00009 0.00003 0.00002 0.00000 0.00008 -0.00004 0.00023 0.00011 0.00032 0.00030 0.00038 0.00017 0.00016 0.00023 -0.00004 0.00003 -0.00005 -0.00006 0.00001 -0.00007 -0.00008 -0.00001 -0.00009 0.00007 0.00018 0.00007 0.00018 0.00012 0.00023 -0.00017 -0.00021 -0.00028 -0.00032 -0.00014 -0.00018 0.00026 0.00024 0.00014 0.00013 0.00019 0.00024 0.00019 0.00017 0.00022 0.00017 0.00030 0.00035 0.00030 -0.00001 0.00000 0.00000 -0.00005 -0.00004 -0.00004 -0.00003 -0.00002 -0.00002 0.00002 -0.00001 -0.00001 -0.00003 0.00006 0.00002 -0.00005 -0.00007 0.00001 0.00002 0.00000 0.00002 0.00000 -0.00006 0.00000 0.00002 -0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 -0.00003 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00005 0.00001 0.00004 -0.00005 0.00008 0.00005 -0.00005 -0.00009 0.00008 -0.00007 0.00001 0.00003 -0.00004 -0.00009 0.00008 0.00000 0.00002 0.00006 -0.00008 -0.00001 -0.00008 0.00002 -0.00003 0.00004 0.00006 0.00004 0.00002 -0.00006 -0.00003 -0.00003 0.00003 0.00007 -0.00002 -0.00001 0.00005 -0.00004 0.00000 0.00005 0.00001 -0.00002 0.00001 -0.00004 -0.00001 0.00006 -0.00002 -0.00003 0.00000 -0.00008 0.00007 0.00006 0.00002 -0.00008 0.00000 -0.00002 0.00005 -0.00002 0.00000 -0.00001 -0.00006 -0.00002 -0.00003 0.00000 0.00007 0.00004 0.00000 -0.00006 0.00129 0.00134 0.00132 0.00010 0.00007 -0.00002 0.00039 0.00035 0.00027 0.00015 0.00001 -0.00015 -0.00029 -0.00011 -0.00004 0.00018 0.00025 -0.00040 -0.00044 -0.00043 -0.00045 -0.00049 -0.00048 -0.00035 -0.00039 -0.00038 0.00005 -0.00019 0.00020 -0.00003 -0.00001 -0.00003 -0.00009 -0.00016 -0.00018 -0.00024 0.00012 0.00021 0.00018 0.00009 0.00018 0.00015 0.00014 0.00023 0.00020 -0.00003 0.00017 0.00004 0.00024 -0.00001 0.00019 -0.00018 -0.00025 -0.00030 -0.00036 -0.00023 -0.00029 0.00115 0.00108 0.00092 0.00086 -0.00014 -0.00019 -0.00018 -0.00016 -0.00021 -0.00020 -0.00014 -0.00019 -0.00018 0.00019 0.00015 0.00016 0.00024 0.00020 0.00021 0.00021 0.00017 0.00018 0.00001 0.00004 0.00001 -0.00010 0.00007 0.00009 -0.00015 0.00000 0.00001 -0.00001 -0.00003 0.00003 0.00004 -0.00006 -0.00002 0.00002 0.00001 0.00000 -0.00002 0.00000 -0.00004 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00004 -0.00002 0.00004 0.00000 -0.00004 0.00001 0.00008 -0.00008 -0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00011 0.00009 -0.00003 0.00005 0.00006 -0.00005 -0.00006 -0.00014 0.00000 -0.00002 0.00006 0.00016 0.00013 -0.00007 -0.00007 -0.00001 -0.00006 -0.00010 0.00008 0.00002 0.00008 0.00002 -0.00007 0.00004 0.00001 0.00001 0.00002 -0.00001 -0.00004 0.00002 0.00002 -0.00005 -0.00004 0.00004 -0.00001 0.00003 0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00002 0.00000 0.00001 0.00001 -0.00006 -0.00005 0.00000 -0.00005 0.00012 0.00004 -0.00006 -0.00013 0.00250 0.00262 0.00261 0.00016 0.00019 0.00018 0.00042 0.00045 0.00044 -0.00020 -0.00047 -0.00048 -0.00075 0.00026 0.00037 0.00053 0.00063 -0.00025 -0.00029 -0.00030 -0.00034 -0.00039 -0.00039 -0.00033 -0.00037 -0.00038 0.00013 -0.00023 0.00043 0.00007 0.00031 0.00027 0.00029 0.00002 -0.00002 0.00000 0.00008 0.00023 0.00012 0.00003 0.00019 0.00008 0.00006 0.00022 0.00011 0.00004 0.00035 0.00011 0.00042 0.00011 0.00042 -0.00035 -0.00046 -0.00058 -0.00069 -0.00036 -0.00047 0.00141 0.00133 0.00107 0.00099 0.00004 0.00004 0.00001 0.00001 0.00001 -0.00002 0.00016 0.00016 0.00013 0.00018 0.00015 0.00016 0.00019 0.00016 0.00017 0.00018 0.00015 0.00016 2.38906 2.66631 2.79960 2.38826 2.81887 2.70609 2.68567 2.92031 2.08409 2.08308 2.62500 2.86102 2.90322 2.88386 2.09750 2.08089 2.86913 2.09583 2.08214 2.79156 2.92062 2.09202 2.09555 2.91750 2.09701 2.09487 2.09096 2.08945 2.06946 2.08990 2.08852 2.09053 2.07827 2.08405 2.08407 2.00399 2.11270 2.02237 2.14800 1.96323 1.85699 1.91453 1.90643 1.93086 1.88897 2.07923 2.00737 2.19659 1.92358 1.91817 1.93963 1.91611 1.91008 1.85511 1.93184 1.92007 1.96060 1.89215 1.87939 1.87755 2.06798 2.23345 1.98128 1.95170 1.89826 1.92167 1.91276 1.91183 1.86556 2.11431 2.15730 2.01126 1.96369 1.91185 1.90581 1.91055 1.91161 1.85728 1.92847 1.94477 1.91904 1.87565 1.90114 1.89357 2.09503 2.04070 2.14745 1.93615 1.94387 1.93844 1.88158 1.87938 1.88177 1.82624 1.92726 1.92719 1.94078 1.94037 1.90148 0.00196 -3.13618 -3.13527 1.05809 -1.04596 1.43242 -2.76399 -0.72454 -1.69333 0.39344 2.43289 -2.80324 0.33993 0.32135 -2.81867 -0.00990 -3.12541 -3.13530 0.03237 3.13617 1.02141 -1.01734 1.07839 -1.03638 -3.07513 -0.99917 -3.11393 1.13050 0.01776 3.12393 -3.12559 -0.01942 0.99678 -1.08714 3.09589 -2.14312 2.05615 -0.04401 0.95087 -1.13987 3.05232 -1.16317 3.02927 0.93828 3.07149 0.98074 -1.11025 -0.64629 2.52575 1.46898 -1.64216 -2.78439 0.38766 2.50130 -0.66710 -1.67447 1.44032 0.35209 -2.81630 0.05354 -3.08450 -3.12201 0.02314 -3.13970 1.01423 -1.01336 -1.03335 3.12057 1.09299 1.00818 -1.12108 3.13452 1.04049 3.13643 -1.04904 -3.11270 -1.01676 1.08095 -1.08255 1.01338 3.11110 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000008 0.006743 0.001075 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.226809e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 7 8 8 8 9 10 10 10 12 12 12 13 13 13 15 15 15 16 16 16 11 14 16 14 5 6 11 10 17 18 9 13 8 9 19 20 11 21 22 14 12 23 24 15 25 26 27 28 29 30 31 32 33 34 35 1.2642 1.4109 1.4815 1.2639 1.4916 1.432 1.4213 1.5454 1.1028 1.1023 1.3891 1.514 1.5363 1.5261 1.11 1.1011 1.5183 1.1091 1.1018 1.4772 1.5455 1.1071 1.1089 1.5439 1.1097 1.1086 1.1065 1.1057 1.0951 1.1059 1.1052 1.1063 1.0998 1.1028 1.1029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 14 5 5 6 4 4 4 10 10 17 4 4 9 8 8 8 9 9 19 7 7 7 11 11 21 6 6 7 5 5 5 12 12 23 1 1 4 10 10 10 15 15 25 6 6 6 27 27 28 2 2 3 12 12 12 30 30 31 2 2 2 33 33 34 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 6 11 11 10 17 18 17 18 18 9 13 13 9 19 20 19 20 20 11 21 22 21 22 22 7 14 14 12 23 24 23 24 24 4 8 8 15 25 26 25 26 26 27 28 29 28 29 29 3 9 9 30 31 32 31 32 32 33 34 35 34 35 35 114.8211 121.0469 115.873 123.0736 112.4843 106.3928 109.6993 109.2321 110.6289 108.2303 119.1318 115.0137 125.8544 110.2191 109.8981 111.1341 109.782 109.436 106.293 110.6893 110.02 112.3338 108.4134 107.6772 107.5662 118.4793 127.9712 113.5228 111.8247 108.7659 110.1092 109.5888 109.5385 106.8843 121.1395 123.6084 115.2342 112.5105 109.5404 109.1941 109.4671 109.5294 106.4137 110.4921 111.4297 109.9555 107.4642 108.9276 108.4914 120.0357 116.924 123.0401 110.9345 111.3769 111.0633 107.8067 107.6796 107.8172 104.6395 110.4269 110.4198 111.2013 111.1682 108.9448 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 14 14 14 6 6 6 11 11 11 5 5 11 11 5 5 6 6 4 4 4 17 17 17 18 18 18 4 4 13 13 4 4 4 9 9 9 9 9 9 19 19 19 20 20 20 8 8 19 19 20 20 7 7 21 21 22 22 6 6 7 7 5 5 5 23 23 23 24 24 24 10 10 10 25 25 25 26 26 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 14 14 16 16 16 5 5 5 5 5 5 6 6 6 6 11 11 11 11 10 10 10 10 10 10 10 10 10 9 9 9 9 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 3 9 33 34 35 10 17 18 10 17 18 9 13 9 13 1 8 1 8 12 23 24 12 23 24 12 23 24 7 14 7 14 27 28 29 27 28 29 11 21 22 11 21 22 11 21 22 6 14 6 14 6 14 1 4 1 4 1 4 2 3 2 3 15 25 26 15 25 26 15 25 26 30 31 32 30 31 32 30 31 0.1158 -179.6824 -179.7807 60.474 -60.0782 82.0626 -158.3757 -41.5235 -97.0448 22.5168 139.3691 -160.6023 19.5032 18.4392 -161.4552 -0.5825 -179.0942 -179.6699 1.8184 179.7035 58.5392 -58.2724 61.8065 -59.3579 -176.1695 -57.2295 -178.3938 64.7946 1.0103 179.0012 -179.1077 -1.1168 57.0933 -62.304 177.3651 -122.7929 117.8097 -2.5211 54.4764 -65.3231 174.8781 -66.6467 173.5539 53.755 175.9796 56.1801 -63.6188 -37.0323 144.6949 84.16 -94.1128 -159.5398 22.1874 143.3342 -38.1954 -95.9072 82.5632 20.1941 -161.3355 2.9868 -176.8047 -178.9391 1.2693 -179.8939 58.1085 -58.0617 -59.2073 178.7952 62.6249 57.7552 -64.2424 179.5874 59.6057 179.6953 -60.115 -178.3552 -58.2656 61.9241 -62.0359 58.0537 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 206.1332999999999 AuxInfo=1/0/N:15,13,16,12,10,7,8,5,6,9,11,14,4,1,3,2/CRV:9.3,10.3,11.3,12.3,14.1,15.1/rA:35O1OO1NCC3CCC3CC3CCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;;s7;s6s7;s5;s1s4s8;s10;s6;s2s3s9;s12;s2;s5;s5;s7;s7;s8;s8;s10;s10;s12;s12;s13;s13;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.284768 0.000000 6.281690 2.250301 0.000000 2.284551 4.229604 4.813986 0.000000 2.716524 5.186330 6.143622 1.495883 0.000000 3.582414 2.811419 3.648542 1.419249 2.534001 0.000000 3.610130 3.719528 2.835828 2.844786 4.299516 2.500288 0.000000 2.410086 4.835647 4.199185 2.501505 3.866713 2.867222 1.527225 0.000000 4.075876 2.377131 2.404967 2.410690 3.764796 1.367914 1.506777 2.501067 0.000000 3.539500 5.548097 6.559189 2.499531 1.535125 3.223362 4.824629 4.685918 4.315713 0.000000 1.213465 5.107780 5.088824 1.435150 2.499626 2.497451 2.514734 1.506057 2.871431 3.400655 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5.935173 4.478825 6.186164 1.786064 1.787040 0.000000 8.501991 2.056172 3.748322 6.336204 7.150983 4.908216 5.815400 6.921956 4.517503 7.552140 7.271890 8.659924 4.357487 3.320848 9.363380 1.099777 8.124891 6.832730 6.277761 5.797517 6.830065 7.886836 8.088274 6.759175 8.383210 9.483397 4.921757 4.857996 3.276326 9.831085 10.232705 8.770288 0.000000 8.258434 2.133408 2.658330 6.287130 7.283165 4.904934 5.105751 6.464154 4.118293 7.497730 7.016911 8.765070 4.837168 2.729208 9.317902 1.102825 8.251330 7.235028 5.361805 4.928363 6.566676 7.280244 7.803313 6.667336 8.709494 9.599255 5.654600 5.278950 3.923108 9.596232 10.285929 8.702884 1.817411 0.000000 8.192350 2.133347 2.651352 6.311587 7.424257 4.930527 5.095570 6.221873 4.119363 7.988854 6.929912 9.284465 4.884686 2.726205 10.085577 1.102861 8.281097 7.286507 5.688592 4.764629 6.019721 7.073261 8.348690 7.328820 9.162779 9.993897 5.425027 5.630722 3.952673 10.408587 11.040165 9.610821 1.817082 1.795066 0.000000 0.7427777 0.2836106 0.2266035 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= 193 193 193 193 194 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 9045 NPrTT= 45543 LenC2= 8170 LenP2D= 26517. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.11D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 192 192 193 193 193 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -747.724014280341 -747.620147079745 0.103867200596 -747.957678830307 -0.337531750562 -748.051551201105 -0.093872370798 -748.131468683989 -0.079917482884 -748.137232301671 -0.005763617682 -748.138370738128 -0.001138436457 -748.138530109620 -0.000159371492 -748.138544903341 -0.000014793721 -748.138531145853 0.000013757488 -748.138529850297 0.000001295556 -748.138531580215 -0.000001729918 -748.138531596102 -0.000000015887 -748.138531623007 -0.000000026905 -748.138531626549 -0.000000003542 -748.138531626592 -0.000000000043 -748.138531626626 -0.000000000034 -748.138531626604 0.000000000022 -748.138531627 18 7.451930750670e+02 -4.039751733783e+03 1.399501387685e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153359. IVT= 138608 IEndB= 138608 NGot= 939524096 MDV= 745310938 LenX= 745310938 LenY= 745271293 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.62627849e-01 -1.32305492e+00 4.18843298e-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 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.059852082 0.042699037 0.004144417 0.009814753 -0.010817896 0.005942870 -0.054875960 0.035697003 -0.033387216 -0.001778033 0.000184897 -0.000835863 -0.001571422 0.008162516 0.006606254 0.008405494 0.002506957 0.006387600 -0.006579545 0.007903282 -0.005955718 -0.007697587 0.011245605 -0.002137070 -0.013826644 0.010783266 -0.009367297 0.000420960 0.001878303 0.000058356 -0.041005606 -0.039334479 0.000901707 0.001291238 0.000868893 0.001534505 -0.000213726 -0.019665353 0.011900608 0.046814658 -0.025628320 0.026743576 0.005674842 -0.002796779 -0.001118338 0.000547003 -0.003016556 0.000940011 -0.007734278 -0.005240522 -0.005303205 0.003065031 0.004799288 -0.005365567 0.000976666 0.001349100 0.000527302 0.005418915 -0.004561431 0.000733567 0.001550438 -0.003451456 -0.000728776 0.003108928 -0.004774077 0.002993237 0.000582499 0.000857573 0.002246122 -0.000635173 -0.001894108 0.001754173 -0.001141930 -0.000790850 0.000762891 -0.000736827 0.000673843 -0.000251668 0.001152741 0.002173523 -0.001137383 0.000108979 0.000447034 0.001550594 0.004281283 0.001175772 -0.003244147 0.000549505 0.004606658 -0.004044082 0.005522206 -0.002969357 0.001130499 -0.004706536 -0.004586347 -0.001697925 -0.004634666 -0.005903668 0.000579595 -0.004804269 -0.002125311 -0.004187380 -0.007196018 -0.000456042 0.001323752 0.059852082 0.013814419 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -748.155259462080 -748.155268049450 -0.000008587370 -748.155267932449 0.000000117001 -748.155268077124 -0.000000144675 -748.155268084836 -0.000000007712 -748.155268085935 -0.000000001099 -748.155268086134 -0.000000000198 -748.155268086164 -0.000000000030 -748.155268086 8 7.444864036929e+02 -4.007230546410e+03 1.383628854405e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153359. IVT= 138608 IEndB= 138608 NGot= 939524096 MDV= 745310938 LenX= 745310938 LenY= 745271293 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= 19701 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 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 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13253 0.85917 0.97464 0.85798 1.11916 1.22832 1.02777 0.28012 0.37979 0.37994 1.13240 0.85930 0.94913 0.89389 1.10239 1.07713 1.23657 0.33051 0.27801 0.45292 1.13253 0.85917 0.97353 0.86144 1.12940 1.20748 1.03943 0.30799 0.41617 0.34004 1.15924 0.83097 0.82268 0.74781 0.96326 0.97312 1.13039 0.11147 0.06423 0.40785 1.17430 0.81418 0.73130 0.66823 0.78998 0.94104 0.90920 0.06120 0.15426 0.14380 1.17449 0.81395 0.76388 0.36699 0.83738 0.86562 0.81674 -0.02091 -0.04683 0.10774 1.17422 0.81422 0.71963 0.66439 0.94077 0.85033 0.89455 0.23149 0.09442 0.14071 1.17422 0.81418 0.72333 0.65626 0.86915 0.91430 0.91262 0.06980 0.17391 0.20059 1.17428 0.81400 0.73828 0.46232 0.87720 0.88199 0.85530 -0.03362 0.00601 0.13701 1.17431 0.81423 0.72693 0.60614 0.87463 0.90800 0.87359 0.08948 0.15636 0.12370 1.17459 0.81406 0.79430 0.25946 0.90754 0.83091 0.72652 0.04919 0.11304 0.16116 1.17430 0.81430 0.72372 0.61111 0.86715 0.90344 0.88190 0.09734 0.14882 0.11917 1.17414 0.81424 0.72096 0.74308 0.97549 0.87562 0.90154 0.27638 0.16804 0.19174 1.17461 0.81376 0.79739 0.29419 0.89523 0.78010 0.77151 0.10456 0.08086 0.14828 1.17426 0.81436 0.72475 0.68723 0.90857 0.90910 0.88308 0.20955 0.21626 0.16911 1.17438 0.81432 0.75149 0.66807 0.74250 0.90946 0.97293 0.08746 0.17739 0.19967 0.50707 0.23499 0.51674 0.25929 0.50896 0.25990 0.50751 0.21499 0.50597 0.25358 0.50869 0.23818 0.51203 0.26237 0.51403 0.29351 0.51400 0.29490 0.51330 0.28035 0.50680 0.25893 0.50808 0.25392 0.50182 0.17117 0.51054 0.27209 0.51110 0.26979 0.51087 0.27877 0.51361 0.26110 0.50992 0.24714 0.50983 0.24686 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 O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.239430 -0.312245 -0.267171 -0.211027 -0.387488 0.320959 -0.524743 -0.508364 0.087224 -0.347382 0.169240 -0.341255 -0.841223 0.139534 -0.696273 -0.497661 0.257941 0.223971 0.231141 0.277504 0.240448 0.253130 0.225596 0.192455 0.191104 0.206352 0.234266 0.238005 0.327006 0.217368 0.219114 0.210362 0.225292 0.242937 0.243315 0.00000 6.96408938e-02 -1.44273079e+00 5.45204734e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1770 -3.6671 1.3858 3.9242 -99.5113 -97.1634 -96.8947 -2.2504 -5.0792 -1.7849 -1.6548 0.6931 0.9618 -2.2504 -5.0792 -1.7849 -21.5675 -4.8768 19.3030 -57.4890 -52.1652 28.8580 1.5670 8.1900 -0.7626 -8.6702 -4362.6225 -1606.1853 -431.5815 161.6206 -138.5825 -25.1218 -25.8450 -50.3225 -7.7745 -966.3240 -857.9113 -329.1893 6.4470 -15.7451 13.3737 0 -748.1552681 6.819E-9 1.43E-5 -1.2303328,0.515266,0.7150668,-1.6730961,-3.7762543,-1.3270255 C01 [X(C12H19N1O3)] 0.0696409 -1.4427308 0.5452047 @ 0.000008705 0.000014453 0.000000736 0.000011991 -0.000006362 -0.000023583 0.000041110 -0.000018694 0.000021750 -0.000004080 0.000048896 0.000017472 0.000024265 -0.000020484 -0.000037937 -0.000013669 0.000003397 -0.000011417 0.000003246 -0.000019045 0.000012936 0.000014623 0.000014585 0.000001515 0.000022808 0.000023884 0.000006271 0.000005839 0.000010522 0.000014830 -0.000014199 -0.000055036 -0.000009744 -0.000006064 -0.000000546 -0.000006709 0.000008588 -0.000017171 0.000013290 -0.000055453 0.000020614 -0.000003068 -0.000007707 0.000000403 0.000003756 -0.000025077 0.000007774 0.000010764 0.000010666 -0.000006717 0.000007456 -0.000003850 0.000004122 0.000005548 -0.000011969 0.000000438 -0.000004298 -0.000003489 0.000010188 -0.000003138 -0.000003742 -0.000013679 0.000008031 -0.000003455 -0.000004272 0.000001891 -0.000007451 0.000002255 0.000003059 -0.000000723 -0.000002830 0.000002362 -0.000001060 0.000000253 -0.000000916 0.000001644 -0.000002029 -0.000006772 -0.000003245 -0.000007825 -0.000012049 -0.000006385 0.000007490 0.000003558 -0.000003073 -0.000000421 -0.000000831 0.000001683 0.000000173 -0.000000823 -0.000001710 -0.000001244 -0.000001871 0.000002298 0.000000310 -0.000006423 0.000005079 0.000005282 0.000001562 0.000006779 -0.000004649 -0.000001115 0.000007073 0.000005966 -0.000006093 206.1332999999999 AuxInfo=1/0/N:15,13,16,12,10,7,8,5,6,9,11,14,4,1,3,2/CRV:9.3,10.3,11.3,12.3,14.1,15.1/rA:35O1OO1NCC3CCC3CC3CCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;;s7;s6s7;s5;s1s4s8;s10;s6;s2s3s9;s12;s2;s5;s5;s7;s7;s8;s8;s10;s10;s12;s12;s13;s13;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000245366 EM64L-G09RevD.01 22-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C12H19NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 206.1332999999999 0 1 AuxInfo=1/0/N:15,13,16,12,10,7,8,5,6,9,11,14,4,1,3,2/CRV:9.3,10.3,11.3,12.3,14.1,15.1/rA:35O1OO1NCC3CCC3CC3CCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;;s7;s6s7;s5;s1s4s8;s10;s6;s2s3s9;s12;s2;s5;s5;s7;s7;s8;s8;s10;s10;s12;s12;s13;s13;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29904.inp" -scrdir="/scratch/" chk=000245366-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 000245366 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000130 0.000027 0.071563 0.021373 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.220175e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1130.9600177433 198 460 198 61 61 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 35 35 35 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 0 206.1332999999999 AuxInfo=1/0/N:15,13,16,12,10,7,8,5,6,9,11,14,4,1,3,2/CRV:9.3,10.3,11.3,12.3,14.1,15.1/rA:35O1OO1NCC3CCC3CC3CCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;;s7;s6s7;s5;s1s4s8;s10;s6;s2s3s9;s12;s2;s5;s5;s7;s7;s8;s8;s10;s10;s12;s12;s13;s13;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.489508 0.000000 6.320482 2.318026 0.000000 2.340223 4.402973 4.838799 0.000000 2.738362 5.394923 6.173161 1.491646 0.000000 3.656082 2.975874 3.710101 1.431952 2.545329 0.000000 3.636476 3.806217 2.796268 2.815467 4.260261 2.506058 0.000000 2.455262 4.892344 4.170648 2.482955 3.843054 2.855547 1.536296 0.000000 4.164454 2.461806 2.411529 2.432446 3.782955 1.389103 1.526105 2.511931 0.000000 3.524192 5.880681 6.608293 2.525128 1.545366 3.319500 4.806112 4.685215 4.391677 0.000000 1.264229 5.247146 5.096277 1.421273 2.468866 2.508343 2.512672 1.518274 2.909509 3.380466 0.000000 4.575980 7.155077 8.089391 3.892470 2.559834 4.701152 6.339266 6.108227 5.872858 1.545545 4.700549 0.000000 4.805816 2.858547 4.446681 2.485145 2.878137 1.513970 3.952012 4.321134 2.585604 3.566637 3.809013 4.626786 0.000000 5.630370 1.410932 1.263868 3.847603 5.096458 2.576219 2.512119 3.755622 1.477231 5.597443 4.372495 7.031112 3.185466 0.000000 5.699446 7.964118 8.821156 5.093664 3.941404 5.772163 7.202719 7.155131 6.796570 2.568909 5.837893 1.543866 5.700657 7.846137 0.000000 7.911395 1.481477 2.677195 5.875663 6.865257 4.452877 4.945982 6.143629 3.792645 7.278063 6.656843 8.520699 4.248835 2.437300 9.232448 0.000000 2.240460 6.323391 6.929159 2.090411 1.102847 3.390651 4.734785 3.969955 4.522042 2.174214 2.475171 2.810259 3.853699 5.917284 4.240052 7.803960 0.000000 3.666280 5.270993 6.428280 2.132755 1.102324 2.728500 4.879171 4.543155 4.103181 2.191713 3.300647 2.795019 2.480445 5.248231 4.239937 6.705610 1.786622 0.000000 3.759094 4.316351 3.229495 3.123501 4.390286 2.982792 1.109958 2.180127 2.169697 4.581396 2.817140 6.113814 4.391132 3.055359 6.770926 5.403879 4.886572 5.148318 0.000000 4.542797 3.936770 2.336160 3.859222 5.328229 3.387097 1.101147 2.189203 2.158675 5.899397 3.475965 7.435114 4.722588 2.543425 8.274857 4.819217 5.780309 5.888221 1.769272 0.000000 3.006737 4.893346 4.290688 2.921164 4.258323 3.121412 2.181022 1.109068 2.803733 5.351390 2.144520 6.707906 4.419783 3.868694 7.886586 6.091242 4.329220 4.756593 3.098046 2.509853 0.000000 2.579102 5.866965 4.840082 3.370151 4.583380 3.904043 2.204707 1.101834 3.487034 5.290789 2.129590 6.665375 5.386846 4.635041 7.623988 7.046767 4.534155 5.399325 2.512371 2.587536 1.783731 0.000000 3.141077 6.302085 6.650928 2.756971 2.171283 3.699821 4.587917 4.421712 4.519704 1.107056 3.177009 2.182103 4.305630 5.789303 2.808537 7.683564 2.489912 3.093291 4.173634 5.668647 5.249810 4.824426 0.000000 4.271664 5.209229 6.072949 2.776660 2.190034 3.078628 4.686673 4.914920 4.056983 1.108926 3.839106 2.182847 3.133164 5.056459 2.797022 6.526293 3.094531 2.567653 4.408879 5.728673 5.593925 5.613904 1.780001 0.000000 5.194671 7.049340 8.276718 4.179971 2.787958 4.796365 6.768270 6.574545 6.077629 2.183443 5.190868 1.109695 4.378959 7.132306 2.181021 8.378396 3.151793 2.566363 6.675194 7.843598 7.039212 7.255967 3.097869 2.543413 0.000000 4.320309 7.887779 8.703900 4.170376 2.781718 5.217132 6.696913 6.216134 6.393172 2.178119 4.726308 1.108563 5.283458 7.665011 2.180984 9.303350 2.577093 3.104320 6.515085 7.796288 6.773944 6.664885 2.526547 3.094971 1.776388 0.000000 4.873142 3.595701 5.214368 2.753338 2.911818 2.165485 4.571541 4.626309 3.313148 3.921233 4.005896 4.771992 1.106491 3.968931 6.024231 4.919408 3.699360 2.212694 5.146788 5.325004 4.520538 5.695272 4.750638 3.735350 4.373033 5.273989 0.000000 5.060900 3.543018 5.140716 2.805247 2.725060 2.176671 4.560644 4.954889 3.296937 2.979474 4.215266 3.866089 1.105700 3.914128 4.799521 4.843958 3.793724 2.292778 4.764627 5.424502 5.229040 5.952537 3.845158 2.368679 3.557363 4.671345 1.783602 0.000000 5.722685 1.997240 3.978605 3.410007 3.960382 2.150130 4.216368 4.852770 2.703494 4.536826 4.625856 5.595076 1.095109 2.747288 6.548609 3.263301 4.937372 3.557531 4.700093 4.787139 4.872813 5.930795 5.230702 3.942165 5.304050 6.320661 1.791560 1.786034 0.000000 5.514765 8.315048 8.891799 5.255230 4.264852 6.039202 7.102298 7.031191 6.921083 2.831569 5.767645 2.196980 6.224362 8.022592 1.105931 9.588237 4.449097 4.802826 6.542881 8.155237 7.864480 7.353501 2.619214 3.152898 3.106904 2.545714 6.628910 5.409154 7.080015 0.000000 6.530382 8.914968 9.877266 6.027321 4.756310 6.735763 8.260608 8.140256 7.823606 3.532734 6.767285 2.202016 6.545173 8.869863 1.105201 10.172001 4.931766 4.921680 7.857906 9.340949 8.828279 8.600000 3.821332 3.815482 2.527339 2.526406 6.757635 5.615893 7.395643 1.786649 0.000000 6.228936 7.521820 8.473795 5.264964 4.270873 5.679777 7.172064 7.353698 6.631220 2.837683 6.158111 2.198865 5.475168 7.514486 1.106268 8.690409 4.808449 4.473954 6.705180 8.202789 8.097375 7.897966 3.178464 2.612547 2.546710 3.107896 5.935173 4.478825 6.186164 1.786064 1.787040 0.000000 8.501991 2.056172 3.748323 6.336204 7.150983 4.908216 5.815400 6.921956 4.517502 7.552140 7.271890 8.659924 4.357487 3.320848 9.363380 1.099778 8.124891 6.832730 6.277760 5.797517 6.830065 7.886836 8.088273 6.759175 8.383210 9.483397 4.921756 4.857996 3.276325 9.831085 10.232704 8.770287 0.000000 8.258434 2.133409 2.658331 6.287129 7.283165 4.904935 5.105751 6.464155 4.118293 7.497730 7.016912 8.765070 4.837168 2.729208 9.317903 1.102826 8.251330 7.235028 5.361805 4.928363 6.566676 7.280244 7.803313 6.667336 8.709493 9.599255 5.654600 5.278950 3.923108 9.596231 10.285928 8.702884 1.817412 0.000000 8.192350 2.133347 2.651352 6.311586 7.424257 4.930527 5.095571 6.221874 4.119362 7.988854 6.929912 9.284465 4.884686 2.726205 10.085577 1.102860 8.281097 7.286508 5.688592 4.764629 6.019721 7.073261 8.348690 7.328821 9.162779 9.993897 5.425027 5.630723 3.952673 10.408586 11.040165 9.610820 1.817082 1.795066 0.000000 C12H19NO3 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 0 206.1332999999999 AuxInfo=1/0/N:15,13,16,12,10,7,8,5,6,9,11,14,4,1,3,2/CRV:9.3,10.3,11.3,12.3,14.1,15.1/rA:35O1OO1NCC3CCC3CC3CCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;;s7;s6s7;s5;s1s4s8;s10;s6;s2s3s9;s12;s2;s5;s5;s7;s7;s8;s8;s10;s10;s12;s12;s13;s13;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7427777 0.2836106 0.2266035 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= 9045 NPrTT= 45543 LenC2= 8170 LenP2D= 26517. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.11D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 191 192 193 193 193 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -747.739522906989 -747.847182224382 -0.107659317393 -747.893950554976 -0.046768330594 -747.433887620000 0.460062934976 -748.130040587456 -0.696152967456 -748.144855582805 -0.014814995348 -748.154651488417 -0.009795905612 -748.155218288392 -0.000566799976 -748.155241432752 -0.000023144359 -748.155246628877 -0.000005196125 -748.155272528270 -0.000025899393 -748.155272569897 -0.000000041627 -748.155272771516 -0.000000201619 -748.155272839141 -0.000000067625 -748.155272887874 -0.000000048733 -748.155272889114 -0.000000001240 -748.155272889291 -0.000000000176 -748.155272889336 -0.000000000046 -748.155272889337 0.000000000000 -748.155272889 19 7.444863780899e+02 -4.007230492044e+03 1.383628823322e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153691. IVT= 138940 IEndB= 138940 NGot= 939524096 MDV= 745310606 LenX= 745310606 LenY= 745270961 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= 19701 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198025012. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 8.36D-15 1.00D-09 XBig12= 4.67D+02 1.83D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 8.36D-15 1.00D-09 XBig12= 2.26D+02 2.59D+00. 105 vectors produced by pass 2 Test12= 8.36D-15 1.00D-09 XBig12= 4.73D-01 4.80D-02. 105 vectors produced by pass 3 Test12= 8.36D-15 1.00D-09 XBig12= 1.39D-04 9.46D-04. 56 vectors produced by pass 4 Test12= 8.36D-15 1.00D-09 XBig12= 1.24D-08 1.00D-05. 3 vectors produced by pass 5 Test12= 8.36D-15 1.00D-09 XBig12= 7.71D-13 9.96D-08. 1 vectors produced by pass 6 Test12= 8.36D-15 1.00D-09 XBig12= 4.15D-16 1.37D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 480 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.801 -12.808 150.145 15.183 8.504 110.027 371.152 -32.976 256.023 62.177 26.376 198.327 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2183.200S 2018-01-22T13:08:01.000+01:00 -18.80303 -18.74932 -18.74743 -14.05413 -10.02351 -10.00864 -9.97477 -9.94926 -9.93598 -9.92328 -9.91031 -9.90522 -9.90081 -9.90028 -9.89970 -9.88654 -0.99946 -0.96126 -0.91876 -0.87828 -0.75756 -0.72129 -0.71681 -0.66964 -0.65917 -0.64200 -0.59763 -0.57581 -0.56073 -0.52892 -0.51572 -0.47911 -0.46269 -0.44244 -0.42488 -0.42068 -0.41766 -0.41153 -0.39909 -0.39137 -0.38333 -0.37739 -0.37349 -0.36635 -0.36363 -0.35845 -0.35110 -0.34027 -0.32906 -0.32255 -0.31716 -0.31154 -0.30023 -0.29789 -0.29135 -0.28734 -0.26988 -0.25249 -0.22308 -0.21127 -0.19834 -0.08497 -0.02870 0.03373 0.04242 0.06216 0.07895 0.08873 0.09252 0.09793 0.10834 0.11724 0.12314 0.12730 0.13299 0.14175 0.14667 0.15250 0.15290 0.15893 0.16534 0.16975 0.17124 0.17522 0.17728 0.18164 0.18596 0.18879 0.19385 0.20086 0.20948 0.21872 0.22116 0.22874 0.23189 0.24200 0.25380 0.25977 0.26346 0.26654 0.26936 0.27391 0.27935 0.29616 0.30303 0.31431 0.31993 0.32193 0.33148 0.34243 0.34601 0.35676 0.36204 0.36701 0.38245 0.38895 0.40181 0.41765 0.42425 0.43710 0.44376 0.45485 0.45986 0.48130 0.48326 0.49439 0.50350 0.51197 0.52637 0.54796 0.55106 0.57084 0.59254 0.61699 0.66173 0.68875 0.70319 0.72970 0.74300 0.75901 0.78544 0.80012 0.82394 0.83485 0.84882 0.85617 0.87619 0.87784 0.91598 0.92858 0.93220 0.93927 0.96321 0.99113 1.00799 1.02203 1.03292 1.04891 1.05673 1.06612 1.07598 1.09277 1.10268 1.11244 1.11498 1.12738 1.14474 1.15445 1.18575 1.20315 1.20845 1.23472 1.23737 1.28565 1.30443 1.36110 1.37442 1.40991 1.55211 1.67552 1.68892 1.74280 22.33625 22.43114 22.49886 22.50830 22.57765 22.59269 22.60683 22.63136 22.64167 22.66585 22.67045 22.73887 31.51158 41.51548 41.54837 41.56260 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 O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.239410 -0.312236 -0.267173 -0.210978 -0.387548 0.320924 -0.524755 -0.508384 0.087221 -0.347299 0.169227 -0.341314 -0.841190 0.139534 -0.696250 -0.497680 0.257943 0.223982 0.231147 0.277505 0.240455 0.253132 0.225576 0.192435 0.191113 0.206361 0.234261 0.238008 0.326994 0.217364 0.219116 0.210362 0.225297 0.242940 0.243320 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 O O O N C C C C C C C C C C C C -0.239410 -0.312236 -0.267173 -0.210978 0.094377 0.320924 -0.016103 -0.014797 0.087221 0.070712 0.169227 0.056159 -0.041927 0.139534 -0.049408 0.213877 0.00000 -5.99630784e-02 -1.44247324e+00 -5.46981467e-01 2.04801243e+02 -1.28076956e+01 1.50145341e+02 1.51826354e+01 8.50380433e+00 1.10026820e+02 -4.2014 -0.0004 0.0002 0.0005 2.9598 6.0754 24.2857 37.8885 48.0442 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.8971 37.6696 47.9550 65.2535 73.6226 110.7254 122.0404 136.6933 139.0612 163.6548 187.7322 207.8471 226.8806 240.7042 288.1996 309.7172 318.9397 335.3313 374.2952 411.5075 430.0202 444.7611 455.7380 518.0785 568.3786 604.4727 616.5252 669.3243 701.5168 726.3876 735.7948 770.6538 799.6068 858.3758 896.6783 902.9601 919.0886 968.1201 995.9020 1020.6292 1040.4702 1047.2117 1048.9566 1074.0804 1101.3758 1110.6614 1114.1897 1134.4258 1143.6110 1144.1916 1160.1699 1191.7305 1221.0629 1267.8579 1269.0115 1280.7890 1287.6730 1291.4878 1317.2420 1333.3652 1348.6571 1360.7780 1378.4367 1394.9198 1400.9600 1421.9077 1447.0009 1448.1554 1450.0671 1466.2530 1468.7657 1469.6943 1473.5733 1479.7046 1482.1364 1489.2108 1495.4573 1572.9891 1611.0220 1616.3198 2966.1124 2970.7694 2976.0417 2980.7265 2983.2122 2988.3359 3003.4675 3011.1746 3037.1613 3042.7287 3056.1181 3072.7987 3076.2043 3086.4380 3090.9299 3097.9066 3106.0918 3141.3464 3151.8037 4.6365 5.0809 3.6205 4.5967 1.5506 2.7743 1.3808 2.2281 2.7309 3.1700 2.9219 2.1194 1.2899 1.1042 4.0453 4.3881 4.4133 3.5075 3.7856 2.5959 3.5478 4.1586 3.4977 4.3760 3.7399 3.9938 3.9637 4.5613 4.8659 5.8016 1.0928 1.9238 1.6437 2.0239 3.8566 1.7418 1.7001 2.0894 2.9812 3.4790 2.4010 1.6127 1.6058 2.5300 3.7674 1.2583 2.3616 3.5774 1.5078 1.7554 1.3751 1.8797 1.5271 1.6476 1.5299 1.9122 1.7561 1.4160 1.6417 1.5260 1.5409 1.9906 1.4337 1.2172 1.2010 1.2099 1.0959 1.0513 1.0900 1.0592 1.0722 1.0913 1.0727 1.0506 1.0739 1.0916 1.0501 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