Gaussian 09 GINC-KIMIK2032 CBGUSER 000232499 EM64L-G09RevD.01 20-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 288.0299999999998 0 1 AuxInfo=1/0/N:13,17,11,15,9,8,16,6,7,14,10,12,1,5,2,3,4/CRV:3.3,4.3,9.3,10.3,11.3,12.3/rA:32BrOOOOCC3CCC3C3C3CC3C3CCHHHHHHHHHHHHHHH/rB:;;;;s2;;s2s7;s5s6;s3;s7s10;s4s10;s6;s1s7;s12s14;s3s4;s5;s6;s8;s8;s9;s9;s11;s13;s13;s13;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21957.inp" -scrdir="/scratch/" chk=000232499.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 000232499 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 79 16 16 16 16 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 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 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 3 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 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 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 13 13 13 14 15 16 16 17 17 17 14 6 8 10 16 12 16 9 17 9 13 18 8 11 14 19 20 21 22 11 12 23 15 24 25 26 15 27 28 29 30 31 32 1.9073 1.4549 1.4424 1.3874 1.4666 1.3871 1.4667 1.4515 1.4386 1.5383 1.5231 1.1154 1.5094 1.4223 1.3953 1.1071 1.1072 1.1068 1.1007 1.3741 1.4293 1.0874 1.3751 1.0955 1.0959 1.0978 1.4156 1.0888 1.0979 1.0981 1.0967 1.0935 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 10 12 9 2 2 2 9 9 13 8 8 11 2 2 2 7 7 19 5 5 5 6 6 21 3 3 11 7 7 10 4 4 10 6 6 6 24 24 25 1 1 7 12 12 14 3 3 3 4 4 28 5 5 5 30 30 31 2 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 8 16 16 17 9 13 18 13 18 18 11 14 14 7 19 20 19 20 20 6 21 22 21 22 22 11 12 12 10 23 23 10 15 15 24 25 26 25 26 26 7 15 15 14 27 27 4 28 29 28 29 29 30 31 32 31 32 32 115.5498 106.0572 106.0084 113.4383 103.5103 107.4703 110.6178 113.3934 109.9407 111.5824 117.7999 121.8997 120.2991 106.9287 105.4131 111.6229 112.2672 111.4124 109.051 103.3641 110.5503 108.31 110.6841 113.6593 110.0584 127.9604 109.8697 122.1699 116.7309 121.3385 121.9269 109.968 128.0707 121.9613 111.2793 111.493 111.189 107.8774 106.6708 108.1254 119.8235 116.9502 123.2234 115.6142 122.2676 122.1181 108.0946 107.8594 107.8674 107.851 107.8743 117.0058 102.6595 110.6092 110.574 110.6649 110.8402 111.1984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 6 6 6 16 16 10 10 10 16 16 12 12 12 17 17 17 9 9 9 2 2 2 13 13 13 18 18 18 2 2 2 9 9 9 18 18 18 11 11 11 14 14 14 8 8 14 14 8 8 11 11 3 3 12 12 3 3 11 11 4 4 10 10 1 1 7 7 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 6 6 6 8 8 8 10 10 16 16 16 12 12 16 16 16 9 9 9 17 17 17 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 11 11 11 11 14 14 14 14 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 9 13 18 7 19 20 11 12 4 28 29 10 15 3 28 29 6 21 22 30 31 32 5 21 22 5 21 22 5 21 22 24 25 26 24 25 26 24 25 26 2 19 20 2 19 20 10 23 10 23 1 15 1 15 7 23 7 23 4 15 4 15 14 27 14 27 12 27 12 27 142.4195 -97.3349 24.6994 -135.0557 105.2892 -12.9724 179.7443 -0.2625 0.4393 116.805 -115.958 0.2934 -179.6544 -0.4509 -116.8221 115.9419 166.388 47.9126 -72.7429 179.8868 61.7945 -61.8334 -125.8564 -7.4739 116.9745 118.0175 -123.6001 0.8484 -7.6648 110.7176 -124.834 67.0861 -172.4216 -51.6753 -179.1477 -58.6554 62.0909 -54.3463 66.146 -173.1077 -112.8262 2.3136 124.9584 67.571 -177.2892 -54.6443 -179.2161 1.4687 0.3933 -178.9219 -1.3253 179.3158 179.0817 -0.2773 179.7651 -0.924 -0.2274 179.0834 -0.0202 179.9314 179.9735 -0.0749 -179.8556 0.2025 0.2022 -179.7397 -179.4038 0.5382 -0.0277 179.9143 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 192 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 32 32 32 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= 8646 NPrTT= 43458 LenC2= 7662 LenP2D= 24949. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 201 RedAO= T EigKep= 3.98D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00121 0.00183 0.00228 0.00491 0.00597 0.00899 0.01073 0.01183 0.01473 0.01815 0.01951 0.02027 0.02046 0.02133 0.02159 0.02221 0.02512 0.04393 0.05058 0.05505 0.05620 0.05818 0.05876 0.07240 0.07411 0.07453 0.07713 0.09786 0.09987 0.10493 0.11339 0.11476 0.11519 0.11762 0.13556 0.13947 0.15478 0.15729 0.15909 0.15989 0.16006 0.16015 0.16150 0.16383 0.16713 0.17750 0.19482 0.21586 0.22451 0.23071 0.23820 0.24320 0.24513 0.24823 0.24927 0.25250 0.25557 0.27544 0.30405 0.31438 0.31933 0.32477 0.32831 0.32984 0.33012 0.33641 0.33651 0.33770 0.33910 0.33937 0.34104 0.34181 0.34243 0.34348 0.34502 0.34958 0.35101 0.35341 0.37537 0.38279 0.38837 0.40131 0.40415 0.42243 0.43017 0.45134 0.46097 0.47272 0.48332 0.51306 RFO step: Lambda=-1.90204011D-08. 1 2 3 0.00155990 0.00000303 0.00000000 0.00000666 0.00000627 0.00000627 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 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 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 3.71549 2.79719 2.78789 2.67902 2.81039 2.67364 2.81629 2.77073 2.75876 2.89897 2.90371 2.10214 2.85857 2.69865 2.68031 2.09545 2.09871 2.09857 2.10234 2.63335 2.66491 2.06600 2.63808 2.08812 2.08641 2.08891 2.68181 2.06240 2.07968 2.09002 2.08153 2.10013 2.09971 1.98183 1.83293 1.83103 1.95591 1.81165 1.96717 1.89977 1.96786 1.89187 1.92095 2.07510 2.14122 2.06681 1.89067 1.91939 1.91042 1.91931 1.93090 1.89324 1.86940 1.93473 1.93175 1.90791 1.92228 1.89773 2.23269 1.92580 2.12421 2.06765 2.09760 2.11786 1.93038 2.22560 2.12679 1.95070 1.90525 1.92410 1.89184 1.89523 1.89569 2.09993 2.03008 2.15317 2.02771 2.12602 2.12946 1.87582 1.90355 1.90420 1.90083 1.90033 1.97651 1.85701 1.94594 1.94580 1.90936 1.90892 1.89621 2.92277 -1.22573 0.91054 -2.69360 1.49154 -0.58677 3.03771 -0.13747 0.21783 2.27598 -1.84008 0.13588 -3.03678 -0.21722 -2.27713 1.84319 3.12318 1.04307 -1.06419 -3.14147 1.06113 -1.06151 -3.05476 -0.95744 1.12657 1.09420 -3.09167 -1.00766 -1.03694 1.06037 -3.13880 1.16861 -3.02194 -0.94097 -3.07039 -0.97776 1.10322 -0.95571 1.13692 -3.06529 -1.78281 0.31529 2.40631 1.34780 -2.83729 -0.74627 3.12286 -0.00648 -0.00822 -3.13756 0.01001 -3.12822 3.14067 0.00243 3.11241 -0.04158 0.00784 3.13704 0.00080 -3.11177 3.11125 -0.00133 -3.11186 0.02808 -0.00451 3.13543 -3.13445 0.00880 0.00391 -3.13603 0.00000 0.00003 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 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 0.00010 0.00010 0.00008 -0.00004 0.00007 -0.00005 0.00005 -0.00006 0.00005 -0.00004 0.00002 -0.00003 -0.00004 0.00001 -0.00002 0.00000 -0.00003 0.00003 0.00001 0.00001 -0.00005 0.00000 0.00003 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00014 -0.00012 0.00000 0.00000 0.00000 -0.00002 0.00035 0.00035 -0.00001 -0.00005 -0.00001 -0.00006 0.00001 0.00009 0.00001 -0.00001 0.00004 -0.00003 -0.00013 0.00002 0.00004 0.00001 0.00008 -0.00002 0.00003 0.00008 -0.00001 0.00003 -0.00006 -0.00006 -0.00009 0.00011 0.00000 0.00001 -0.00003 0.00002 0.00011 -0.00010 0.00001 0.00003 0.00001 -0.00010 0.00001 0.00006 0.00000 -0.00004 0.00001 0.00003 -0.00002 0.00001 0.00001 0.00022 0.00000 -0.00004 -0.00001 -0.00003 -0.00012 0.00001 0.00004 -0.00002 -0.00003 0.00001 -0.00002 0.00017 0.00015 0.00012 -0.00017 -0.00011 -0.00013 0.00237 0.00313 -0.00493 -0.00481 -0.00499 -0.00302 -0.00226 0.00489 0.00477 0.00494 -0.00100 -0.00110 -0.00106 -0.00002 -0.00002 -0.00001 -0.00035 -0.00022 -0.00032 -0.00031 -0.00018 -0.00028 -0.00040 -0.00027 -0.00037 0.00008 0.00012 0.00005 0.00001 0.00005 -0.00001 0.00015 0.00019 0.00012 0.00078 0.00073 0.00077 0.00053 0.00047 0.00051 -0.00009 -0.00007 0.00015 0.00017 -0.00012 0.00006 -0.00037 -0.00019 0.00081 0.00079 -0.00003 -0.00005 -0.00007 -0.00077 0.00064 -0.00007 -0.00080 -0.00067 0.00004 0.00017 0.00027 0.00014 0.00009 -0.00004 -0.00006 0.00002 0.00005 -0.00005 -0.00003 -0.00005 -0.00002 0.00004 -0.00003 0.00007 -0.00006 0.00002 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 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0.00002 -0.00005 0.00014 0.00007 -0.00004 -0.00011 0.00004 -0.00003 -0.00027 -0.00021 -0.00014 -0.00008 0.00005 0.00011 0.00012 -0.00009 0.00004 -0.00010 0.00004 -0.00002 0.00002 0.00003 -0.00005 -0.00001 -0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00003 0.00000 0.00002 0.00000 0.00000 0.00000 0.00014 -0.00013 0.00000 0.00000 0.00000 -0.00003 0.00041 0.00041 0.00004 -0.00004 0.00006 -0.00001 -0.00004 0.00001 0.00003 -0.00004 0.00005 -0.00002 -0.00013 -0.00002 -0.00001 0.00003 0.00009 0.00005 0.00000 0.00006 -0.00002 0.00001 -0.00002 -0.00003 -0.00011 0.00014 0.00000 0.00002 -0.00001 -0.00001 0.00013 -0.00010 -0.00001 0.00008 -0.00005 0.00005 -0.00004 0.00002 -0.00005 0.00003 -0.00004 0.00001 0.00001 -0.00003 0.00002 0.00031 -0.00001 -0.00009 -0.00003 -0.00007 -0.00009 -0.00003 0.00002 -0.00003 -0.00002 0.00002 0.00002 0.00075 0.00070 0.00076 -0.00088 -0.00082 -0.00086 0.00247 0.00335 -0.00530 -0.00517 -0.00534 -0.00327 -0.00244 0.00527 0.00512 0.00529 -0.00121 -0.00126 -0.00125 0.00031 0.00033 0.00031 -0.00003 0.00005 0.00000 -0.00005 0.00003 -0.00001 -0.00006 0.00002 -0.00003 0.00002 -0.00002 -0.00009 -0.00002 -0.00006 -0.00013 -0.00002 -0.00005 -0.00012 0.00119 0.00110 0.00123 0.00091 0.00081 0.00095 -0.00015 -0.00009 0.00012 0.00019 0.00019 0.00023 -0.00009 -0.00005 0.00088 0.00082 -0.00010 -0.00016 -0.00005 -0.00082 0.00077 0.00000 -0.00084 -0.00077 0.00007 0.00014 -0.00001 -0.00007 -0.00004 -0.00011 3.71553 2.79731 2.78801 2.67893 2.81043 2.67354 2.81633 2.77071 2.75877 2.89900 2.90366 2.10212 2.85854 2.69865 2.68029 2.09544 2.09869 2.09858 2.10233 2.63337 2.66489 2.06600 2.63811 2.08812 2.08642 2.08890 2.68181 2.06240 2.07982 2.08990 2.08152 2.10013 2.09970 1.98180 1.83334 1.83143 1.95595 1.81161 1.96723 1.89975 1.96782 1.89189 1.92097 2.07507 2.14127 2.06680 1.89054 1.91936 1.91042 1.91934 1.93099 1.89329 1.86940 1.93479 1.93172 1.90792 1.92226 1.89770 2.23258 1.92593 2.12421 2.06767 2.09759 2.11786 1.93051 2.22550 2.12677 1.95078 1.90520 1.92414 1.89180 1.89525 1.89564 2.09996 2.03005 2.15317 2.02772 2.12599 2.12948 1.87613 1.90354 1.90411 1.90080 1.90027 1.97642 1.85698 1.94596 1.94577 1.90935 1.90895 1.89623 2.92352 -1.22503 0.91130 -2.69448 1.49072 -0.58762 3.04018 -0.13412 0.21253 2.27081 -1.84542 0.13261 -3.03922 -0.21195 -2.27201 1.84849 3.12196 1.04181 -1.06544 -3.14117 1.06146 -1.06120 -3.05479 -0.95740 1.12657 1.09415 -3.09164 -1.00767 -1.03700 1.06039 -3.13883 1.16863 -3.02196 -0.94105 -3.07041 -0.97782 1.10308 -0.95573 1.13686 -3.06542 -1.78161 0.31639 2.40755 1.34871 -2.83647 -0.74532 3.12271 -0.00657 -0.00809 -3.13737 0.01020 -3.12799 3.14057 0.00238 3.11329 -0.04076 0.00775 3.13688 0.00075 -3.11260 3.11202 -0.00133 -3.11270 0.02731 -0.00444 3.13557 -3.13446 0.00872 0.00386 -3.13614 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000006 0.009146 0.001560 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.354900e-07 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 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 13 13 13 14 15 16 16 17 17 17 14 6 8 10 16 12 16 9 17 9 13 18 8 11 14 19 20 21 22 11 12 23 15 24 25 26 15 27 28 29 30 31 32 1.9662 1.4802 1.4753 1.4177 1.4872 1.4148 1.4903 1.4662 1.4599 1.5341 1.5366 1.1124 1.5127 1.4281 1.4184 1.1089 1.1106 1.1105 1.1125 1.3935 1.4102 1.0933 1.396 1.105 1.1041 1.1054 1.4192 1.0914 1.1005 1.106 1.1015 1.1113 1.1111 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 10 12 9 2 2 2 9 9 13 8 8 11 2 2 2 7 7 19 5 5 5 6 6 21 3 3 11 7 7 10 4 4 10 6 6 6 24 24 25 1 1 7 12 12 14 3 3 3 4 4 28 5 5 5 30 30 31 2 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 8 16 16 17 9 13 18 13 18 18 11 14 14 7 19 20 19 20 20 6 21 22 21 22 22 11 12 12 10 23 23 10 15 15 24 25 26 25 26 26 7 15 15 14 27 27 4 28 29 28 29 29 30 31 32 31 32 32 113.5506 105.0193 104.9101 112.0652 103.8001 112.7107 108.8486 112.7501 108.3964 110.0621 118.8947 122.6829 118.4195 108.3276 109.9728 109.4592 109.9686 110.6326 108.4749 107.1085 110.8518 110.6809 109.3153 110.1384 108.7317 127.9237 110.3401 121.7082 118.4678 120.1838 121.3446 110.6025 127.5175 121.8559 111.767 109.1626 110.2428 108.3944 108.5885 108.615 120.3172 116.3151 123.3674 116.1791 121.8119 122.0089 107.4764 109.0653 109.1027 108.9096 108.8811 113.2456 106.3987 111.4941 111.486 109.3984 109.3731 108.6447 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 6 6 6 16 16 10 10 10 16 16 12 12 12 17 17 17 9 9 9 2 2 2 13 13 13 18 18 18 2 2 2 9 9 9 18 18 18 11 11 11 14 14 14 8 8 14 14 8 8 11 11 3 3 12 12 3 3 11 11 4 4 10 10 1 1 7 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 6 6 6 8 8 8 10 10 16 16 16 12 12 16 16 16 9 9 9 17 17 17 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 11 11 11 11 14 14 14 14 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 9 13 18 7 19 20 11 12 4 28 29 10 15 3 28 29 6 21 22 30 31 32 5 21 22 5 21 22 5 21 22 24 25 26 24 25 26 24 25 26 2 19 20 2 19 20 10 23 10 23 1 15 1 15 7 23 7 23 4 15 4 15 14 27 14 27 12 27 12 167.4625 -70.229 52.1704 -154.3317 85.4587 -33.6193 174.0478 -7.8767 12.4808 130.4041 -105.4289 7.7855 -173.9947 -12.4459 -130.4701 105.6073 178.9449 59.7634 -60.9736 -179.9932 60.7985 -60.8201 -175.0247 -54.8573 64.5476 62.6928 -177.1397 -57.7348 -59.4125 60.755 -179.8401 66.9565 -173.1444 -53.9135 -175.9204 -56.0213 63.2096 -54.7584 65.1407 -175.6284 -102.1472 18.0649 137.8717 77.2232 -162.5646 -42.7579 178.9267 -0.3714 -0.4708 -179.7689 0.5738 -179.2339 179.9471 0.1394 178.3282 -2.3822 0.4494 179.739 0.046 -178.2916 178.2616 -0.076 -178.2965 1.6089 -0.2585 179.6469 -179.5908 0.504 0.224 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 288.0299999999998 AuxInfo=1/0/N:13,17,11,15,9,8,16,6,7,14,10,12,1,5,2,3,4/CRV:3.3,4.3,9.3,10.3,11.3,12.3/rA:32BrOOOOCC3CCC3C3C3CC3C3CCHHHHHHHHHHHHHHH/rB:;;;;s2;;s2s7;s5s6;s3;s7s10;s4s10;s6;s1s7;s12s14;s3s4;s5;s6;s8;s8;s9;s9;s11;s13;s13;s13;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.178816 0.000000 6.020332 5.762484 0.000000 5.327145 6.259911 2.374535 0.000000 3.059755 3.352064 8.396277 8.055314 0.000000 3.359221 1.454950 7.151488 7.466704 2.346323 0.000000 2.869117 2.372026 3.716306 4.145815 4.881377 3.576081 0.000000 3.163738 1.442396 4.987562 5.652636 4.267908 2.451047 1.509354 0.000000 3.366395 2.351375 7.708275 7.680599 1.451461 1.538290 4.308799 3.598883 0.000000 4.651752 4.529816 1.387390 2.306750 7.040629 5.870895 2.381088 3.754639 6.419482 0.000000 4.205051 3.399458 2.481633 3.609278 6.235585 4.755252 1.422342 2.510716 5.516548 1.374138 0.000000 4.111905 4.911441 2.305573 1.387134 6.797066 6.102966 2.775568 4.284865 6.399862 1.429285 2.454086 0.000000 4.864526 2.401552 8.001639 8.649479 3.456329 1.523147 4.629316 3.272599 2.558689 6.829195 5.581198 7.289512 0.000000 1.907344 3.028381 4.115638 3.699968 4.544432 3.947697 1.395279 2.539820 4.289963 2.744474 2.443838 2.361830 5.280613 0.000000 2.844202 4.336130 3.608127 2.483471 5.658339 5.308711 2.472917 3.858920 5.465595 2.452489 2.888848 1.375144 6.650797 1.415645 0.000000 6.386052 6.723142 1.466642 1.466686 8.978339 8.056424 4.602018 6.026573 8.426045 2.280687 3.629729 2.279790 9.063953 4.578077 3.630332 0.000000 3.556316 4.457696 8.998875 8.337956 1.438599 3.671875 5.747168 5.415113 2.416074 7.671310 7.065835 7.208168 4.764624 5.139296 5.995119 9.390708 0.000000 2.986616 2.122221 7.349271 7.523120 2.289104 1.115371 3.641812 2.532742 2.186482 6.019425 4.937241 6.147835 2.194049 3.858637 5.242989 8.199888 3.693225 0.000000 4.269380 2.038353 5.007751 6.111002 5.140714 3.031519 2.184047 1.107061 4.316005 3.971580 2.603122 4.812499 3.365583 3.462029 4.656093 6.230982 6.348674 3.243644 0.000000 2.994827 2.117414 5.688765 6.163827 4.093517 2.507852 2.173546 1.107216 3.766484 4.429223 3.282127 4.797062 3.359744 2.842501 4.195432 6.648460 5.325073 2.098439 1.803249 0.000000 3.098949 2.306006 7.016621 6.874131 2.111761 2.189530 3.905050 3.560512 1.106783 5.766811 5.022183 5.662872 3.324077 3.759318 4.772371 7.639051 2.607903 2.876449 4.333432 3.957919 0.000000 4.453168 3.113430 8.551494 8.617458 2.078937 2.221869 5.263217 4.459786 1.100663 7.314168 6.379237 7.360978 2.614023 5.336239 6.482648 9.307035 2.762257 2.982394 5.015329 4.674454 1.808883 0.000000 5.063039 3.624213 2.807866 4.462757 6.765879 4.983269 2.194165 2.722492 5.909957 2.156657 1.087415 3.448708 5.526201 3.434712 3.976182 4.180328 7.712155 5.249198 2.346896 3.545783 5.514434 6.667687 0.000000 5.239945 2.724482 7.875100 8.731535 4.285821 2.175133 4.610237 3.127387 3.510823 6.761649 5.434828 7.367970 1.095494 5.452244 6.841349 9.033570 5.666668 2.513373 2.946919 3.103181 4.202889 3.695948 5.232179 0.000000 5.403722 3.368654 9.053369 9.589459 3.426417 2.178084 5.590958 4.244220 2.822002 7.848765 6.621875 8.223513 1.095874 6.106533 7.480813 10.077314 4.680294 2.590754 4.401251 4.155522 3.791583 2.601381 6.603589 1.771475 0.000000 5.428730 2.601188 7.960567 8.741770 4.036517 2.175755 4.885714 3.655886 2.844761 6.882102 5.657790 7.431164 1.097804 5.624163 6.916790 9.055530 5.182768 3.108264 3.593301 4.032091 3.383753 2.653092 5.507703 1.759343 1.776133 0.000000 2.962954 5.081935 4.467316 2.816986 5.805145 5.878994 3.460835 4.736667 5.825205 3.451238 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0.34433 0.42958 1.13236 0.85940 0.94406 0.89996 1.32182 1.01569 1.08890 0.45403 0.22537 0.33800 1.17447 0.81399 0.75511 0.52202 0.72118 0.92136 0.90143 -0.04158 0.09658 0.06722 1.17432 0.81394 0.75460 0.35089 0.89992 0.87224 0.83801 -0.14207 -0.32210 0.03047 1.17436 0.81406 0.74146 0.68601 0.82208 0.95105 0.84194 0.07962 0.26739 0.12401 1.17444 0.81408 0.75100 0.63646 0.94127 0.73157 0.91679 0.20981 0.03707 0.12383 1.17434 0.81392 0.77345 0.29198 0.81110 0.87474 0.89679 -0.01770 0.06436 0.12721 1.17428 0.81405 0.74571 0.54685 0.89419 0.91243 0.84854 0.15244 0.23516 0.24540 1.17434 0.81393 0.77382 0.29925 0.82482 0.91508 0.84106 -0.03853 0.06788 0.15200 1.17422 0.81428 0.72861 0.68429 0.91488 0.89532 0.91928 0.20350 0.17365 0.23411 1.17440 0.81386 0.73404 0.75728 0.81641 0.87338 0.88045 0.05382 0.09593 0.23455 1.17427 0.81407 0.74692 0.51165 0.88377 0.91750 0.85777 0.00717 0.18892 0.19897 1.17458 0.81395 0.77976 0.60935 0.85593 0.74232 0.91306 0.06928 0.09566 0.16307 1.17433 0.81430 0.75205 0.65270 0.95517 0.90519 0.79382 0.18616 0.16963 0.09830 0.51045 0.25035 0.51858 0.26301 0.51253 0.27193 0.51098 0.25516 0.52100 0.26963 0.51296 0.21645 0.51574 0.26476 0.51216 0.26814 0.51103 0.25798 0.50948 0.21781 0.51671 0.24246 0.51668 0.24247 0.51668 0.25324 0.52013 0.27363 0.51816 0.26330 -1.0041 0.7640 -0.3524 1.3100 -94.5885 -111.7504 -104.0923 0.2741 -1.0601 3.2553 8.8886 -8.2733 -0.6152 0.2741 -1.0601 3.2553 -161.7403 -6.0137 28.4123 -20.4456 10.3305 -34.4542 -20.6052 5.6295 7.4833 17.7348 -5280.7950 -1118.7299 -690.4326 73.9451 -171.3620 61.0242 -216.9445 -150.8035 -239.4436 -1184.3458 -1027.1078 -289.8574 -102.5594 -66.9200 -3.8437 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 0 288.0299999999998 AuxInfo=1/0/N:13,17,11,15,9,8,16,6,7,14,10,12,1,5,2,3,4/CRV:3.3,4.3,9.3,10.3,11.3,12.3/rA:32BrOOOOCC3CCC3C3C3CC3C3CCHHHHHHHHHHHHHHH/rB:;;;;s2;;s2s7;s5s6;s3;s7s10;s4s10;s6;s1s7;s12s14;s3s4;s5;s6;s8;s8;s9;s9;s11;s13;s13;s13;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.504606 0.000000 6.132172 5.769995 0.000000 5.411375 6.355696 2.400838 0.000000 5.511031 3.663199 9.374235 9.702213 0.000000 4.043062 1.480211 7.222503 7.752243 2.413818 0.000000 2.948371 2.422434 3.782779 4.216289 5.962554 3.725495 0.000000 3.255453 1.475286 5.056006 5.726206 4.855971 2.472358 1.512690 0.000000 4.636169 2.372275 7.964101 8.338903 1.466209 1.534068 4.695758 3.730164 0.000000 4.733221 4.544265 1.417675 2.322622 8.138365 5.982374 2.424537 3.803874 6.755946 0.000000 4.274661 3.372285 2.525877 3.642806 7.031330 4.772026 1.428064 2.532831 5.688824 1.393510 0.000000 4.188077 4.984873 2.321274 1.414827 8.363985 6.362697 2.815980 4.328512 7.019371 1.410208 2.448732 0.000000 5.364470 2.511639 7.811200 8.705569 2.949807 1.536576 4.557350 3.103608 2.556864 6.700134 5.360325 7.321630 0.000000 1.966151 3.188760 4.170714 3.748925 6.293209 4.333659 1.418358 2.572372 5.089782 2.767440 2.445215 2.389754 5.453652 0.000000 2.890266 4.466761 3.645864 2.521168 7.552614 5.689001 2.497981 3.890780 6.306600 2.452672 2.879421 1.396011 6.821542 1.419152 0.000000 6.486035 6.731916 1.487195 1.490317 10.226588 8.192601 4.673529 6.099172 8.807702 2.305274 3.672269 2.303878 8.959908 4.632958 3.672353 0.000000 6.438872 4.796066 10.303344 10.518181 1.459870 3.745341 7.068692 6.110971 2.426763 9.101795 8.094590 9.247858 4.304565 7.280376 8.425593 11.058907 0.000000 3.494615 2.119526 7.579817 7.864471 2.634110 1.112403 3.862337 2.662929 2.160534 6.254967 5.102939 6.460982 2.184310 4.214787 5.603275 8.467923 3.997471 0.000000 4.327168 2.126875 5.051781 6.146062 5.341771 2.946823 2.159505 1.108862 4.280006 3.997513 2.614471 4.816443 3.026103 3.456357 4.646060 6.281309 6.639678 3.309616 0.000000 2.897674 2.121680 5.823842 6.243589 4.810795 2.551228 2.169240 1.110591 3.931707 4.523394 3.361579 4.843721 3.184797 2.794978 4.176119 6.781881 6.144574 2.273110 1.800966 0.000000 4.037825 2.552057 7.745427 7.824599 2.131235 2.171082 4.535435 3.876940 1.110515 6.498191 5.600205 6.556541 3.507241 4.638582 5.737446 8.423354 2.702046 2.491017 4.642592 4.067461 0.000000 5.413491 2.649622 7.878596 8.464500 2.130632 2.183167 4.981326 4.088924 1.112511 6.795851 5.740786 7.200416 2.797383 5.539220 6.672143 8.769558 2.709874 3.091073 4.459359 4.536961 1.806772 0.000000 5.140149 3.533587 2.839861 4.494917 7.138174 4.849846 2.191934 2.735113 5.825002 2.173049 1.093282 3.443833 5.135674 3.441530 3.972680 4.216761 8.236491 5.330123 2.369193 3.655611 5.928371 5.738945 0.000000 5.392823 2.856567 7.601678 8.582827 3.918713 2.200301 4.392591 2.888309 3.521392 6.517898 5.141926 7.200366 1.104986 5.376233 6.750252 8.811110 5.326700 2.515300 2.577532 2.805510 4.352393 3.831644 4.856507 0.000000 5.994342 3.447171 8.903813 9.722396 2.568836 2.166520 5.565953 4.107897 2.766067 7.769253 6.441016 8.328343 1.104080 6.349438 7.737502 10.029336 3.875226 2.542502 4.088020 4.015885 3.792670 3.088379 6.238653 1.791630 0.000000 6.018081 2.733960 7.643180 8.760267 3.406629 2.181366 4.779281 3.450088 2.840068 6.663416 5.332464 7.429654 1.105401 5.820121 7.105586 8.849784 4.560708 3.101853 3.173847 3.838936 3.826368 2.628032 4.944567 1.794889 1.794453 0.000000 2.988845 5.249836 4.498967 2.839777 8.019164 6.353031 3.488259 4.773149 6.852834 3.448340 3.970784 2.178578 7.591895 2.201594 1.091377 4.220837 8.801390 6.146527 5.613455 4.909002 6.155442 7.299779 5.064045 7.560304 8.437849 7.950594 0.000000 7.262523 7.647272 2.119462 2.120198 11.196422 9.091557 5.475992 6.883441 9.793566 3.115298 4.439490 3.112789 9.794967 5.435502 4.437763 1.100519 12.077703 9.322867 6.989986 7.498923 9.435189 9.779374 4.899766 9.556873 10.872792 9.702177 4.899559 0.000000 6.981605 7.023162 2.124040 2.123923 10.391732 8.497789 5.213684 6.601324 8.944078 2.939632 4.220256 2.937396 9.300432 5.174067 4.218348 1.105992 11.105911 8.865272 6.806397 7.376244 8.520376 8.802920 4.700719 9.266755 10.359821 9.100359 4.704208 1.842586 0.000000 7.171802 5.679360 11.298959 11.506357 2.062153 4.475887 7.954338 6.907880 3.350328 10.073903 9.026274 10.213752 4.835967 8.157400 9.341411 12.076489 1.101496 4.580703 7.398934 6.820689 3.690066 3.694636 9.147934 5.795753 4.181754 5.174746 9.688081 13.079932 12.158896 0.000000 7.075399 5.012863 10.321543 10.694016 2.134298 4.117766 7.340055 6.413822 2.718588 9.213525 8.214614 9.462476 4.514207 7.672546 8.773066 11.109008 1.111342 4.622038 6.837850 6.620161 3.095153 2.526304 8.261880 5.602645 4.157596 4.498458 9.218062 12.148571 11.070204 1.805972 0.000000 6.084539 4.958495 10.218512 10.194794 2.134025 4.105778 7.041016 6.274716 2.718534 8.994092 8.113486 8.981124 4.977312 7.047188 8.083792 10.837432 1.111118 4.236848 6.951625 6.299794 2.518532 3.109430 8.390351 5.961117 4.695595 5.282626 8.340828 11.872092 10.848233 1.805506 1.805329 0.000000 0.5984533 0.1674254 0.1442723 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= 195 195 195 195 195 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 8646 NPrTT= 43458 LenC2= 7448 LenP2D= 24125. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 201 RedAO= T EigKep= 4.49D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 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= 193 193 194 194 194 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -779.246939151677 -779.299205221488 -0.052266069812 -779.456989246860 -0.157784025371 -779.467979696781 -0.010990449921 -779.489920094706 -0.021940397925 -779.491171690928 -0.001251596223 -779.491219477640 -0.000047786712 -779.491231084451 -0.000011606811 -779.491232130638 -0.000001046187 -779.491232345810 -0.000000215172 -779.491232354179 -0.000000008369 -779.491232355848 -0.000000001669 -779.491232355934 -0.000000000086 -779.491232355937 -0.000000000003 -779.491232356 14 7.678625112415e+02 -4.184590414009e+03 1.453472268562e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=210338783. IVT= 142229 IEndB= 142229 NGot= 939524096 MDV= 733306417 LenX= 733306417 LenY= 733265575 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= 20301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -3.95049027e-01 3.00577961e-01 -1.38662833e-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 35 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010787352 -0.013402514 0.000499914 -0.002726829 -0.000768299 -0.006957947 -0.009704304 0.013248852 0.004712344 -0.006950480 -0.011795306 -0.009925248 0.003960987 -0.005050942 0.007495320 0.004859256 0.014129163 -0.009437021 0.000232389 0.012698002 0.016513926 -0.006050351 0.008487269 0.002919515 0.005148225 -0.009071951 0.009166667 0.002964313 -0.017171975 -0.010049415 0.005092462 -0.000964861 0.001526692 0.001621687 0.018031691 0.012278237 0.005754509 0.002064879 0.004963689 -0.008549736 -0.004892515 -0.004760510 0.005761579 -0.005245430 -0.001784064 -0.006622191 0.001468035 -0.001536917 0.004488620 -0.007122223 0.009326255 0.002267177 0.002743827 -0.006045177 -0.008398786 -0.003685878 0.005002110 0.001234207 -0.001581376 0.000769158 -0.001765467 0.002672036 0.001438597 0.003341859 0.007399433 -0.001602684 0.000413405 0.002586163 0.002295864 -0.002468082 0.000093155 0.006711056 0.006712868 -0.001898089 0.001258179 -0.000714708 0.001988209 -0.004947189 0.000123732 -0.001582289 -0.000829293 -0.007068861 0.001378884 -0.002993052 -0.007587996 0.000371217 -0.001415560 0.002404025 -0.005757519 -0.007128899 0.007387750 0.002176258 -0.009134614 -0.005948611 -0.001545907 -0.008329932 0.018031691 0.006691181 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -779.513370681985 -779.513427494069 -0.000056812083 -779.513427558396 -0.000000064328 -779.513427840765 -0.000000282369 -779.513427935290 -0.000000094525 -779.513427945493 -0.000000010202 -779.513427946069 -0.000000000576 -779.513427946136 -0.000000000067 -779.513427946151 -0.000000000015 -779.513427946 9 7.670299335680e+02 -4.096537098093e+03 1.409815469639e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=210338783. IVT= 142229 IEndB= 142229 NGot= 939524096 MDV= 733306417 LenX= 733306417 LenY= 733265575 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= 20301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.822383 -18.820828 -18.758777 -18.757991 -10.027117 -9.984453 -9.980989 -9.969183 -9.950886 -9.944995 -9.934570 -9.933981 -9.933096 -9.931866 -9.928384 -9.878546 -1.039742 -0.956235 -0.931534 -0.922062 -0.812431 -0.756149 -0.725724 -0.696649 -0.689424 -0.644311 -0.631532 -0.606998 -0.581960 -0.576293 -0.552823 -0.515035 -0.482125 -0.473396 -0.470743 -0.452135 -0.448482 -0.426304 -0.419808 -0.412521 -0.409866 -0.397374 -0.382391 -0.377180 -0.369735 -0.366431 -0.354510 -0.342444 -0.338314 -0.334402 -0.325447 -0.319751 -0.313381 -0.305679 -0.300650 -0.267387 -0.260754 -0.258044 -0.251087 -0.229996 -0.205174 -0.198568 -0.192501 -0.053474 -0.050962 -0.048201 0.018520 0.036178 0.038463 0.040918 0.046428 0.052440 0.071228 0.080496 0.096136 0.098669 0.109496 0.111906 0.116764 0.123891 0.127354 0.139284 0.142571 0.149261 0.163074 0.164825 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22.771445 41.515549 41.522204 41.532242 41.551798 29.116385 29.116409 29.118670 29.117879 15.959604 15.953833 15.953630 15.956839 15.957998 15.959589 15.954944 15.958180 15.958950 15.954099 15.954166 15.956182 2.305584 2.815095 2.424201 2.511288 1.460982 0.976109 1.586470 1.662034 1.527674 1.719145 1.505095 1.799823 1.648373 1.540876 1.824553 1.463023 1.369427 1.233622 1.782018 1.467400 1.384126 1.198935 1.327698 1.336380 1.422262 1.412843 1.272901 1.595243 1.161261 1.170576 1.406393 1.231704 1.241789 2.258309 1.689591 2.200499 1.261441 1.227109 1.423547 1.973189 1.764189 1.110511 1.249496 1.389226 2.106241 2.190179 1.939181 1.604981 1.498945 1.705081 2.110630 1.496967 0.968124 1.325187 0.919422 1.293660 1.671804 1.799754 1.389941 1.516739 1.462519 1.312894 1.585465 1.214529 1.454999 1.503212 1.635086 1.170927 1.233683 1.238186 1.653868 1.535992 1.253670 1.384557 1.253676 1.886654 1.540915 1.524336 1.427690 1.221026 1.451409 1.615746 1.514432 1.641852 1.211651 1.624810 1.785738 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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 Br O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.024392 -0.276418 -0.249996 -0.245705 -0.279599 0.068223 0.729765 -0.501958 -0.336312 0.189798 -0.569043 0.176335 -0.742129 -0.434119 -0.301010 -0.216971 -0.501632 0.239197 0.218410 0.215537 0.233863 0.209365 0.270582 0.219503 0.219700 0.230986 0.272710 0.240828 0.240846 0.230075 0.206246 0.218533 0.00000 -9.98445 -9.98099 -9.96918 -9.95089 -9.94500 -9.93457 -9.93398 -9.93310 -9.93187 -9.92838 -9.87855 -1.03974 -0.95623 -0.93153 -0.92206 -0.81243 -0.75615 -0.72572 -0.69665 -0.68942 -0.64431 -0.63153 -0.60700 -0.58196 -0.57629 -0.55282 -0.51504 -0.48212 -0.47340 -0.47074 -0.45213 -0.44848 -0.42630 -0.41981 -0.41252 -0.40987 -0.39737 -0.38239 -0.37718 -0.36973 -0.36643 -0.35451 -0.34244 -0.33831 -0.33440 -0.32545 -0.31975 -0.31338 -0.30568 -0.30065 -0.26739 -0.26075 -0.25804 -0.25109 -0.23000 -0.20517 -0.19857 -0.19250 -0.05347 -0.05096 -0.04820 0.01852 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22.59398 22.62631 22.64039 22.66081 22.68237 22.77145 41.51555 41.52220 41.53224 41.55180 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.82238 -18.82083 -18.75878 -18.75799 -10.02712 -9.98445 -9.98099 -9.96918 -9.95089 -9.94500 -9.93457 -9.93398 -9.93310 -9.93187 -9.92838 -9.87855 -1.03974 -0.95623 -0.93153 -0.92206 -0.81243 -0.75615 -0.72572 -0.69665 -0.68942 -0.64431 -0.63153 -0.60700 -0.58196 -0.57629 -0.55282 -0.51504 -0.48212 -0.47340 -0.47074 -0.45213 -0.44848 -0.42630 -0.41981 -0.41252 -0.40987 -0.39737 -0.38239 -0.37718 -0.36973 -0.36643 -0.35451 -0.34244 -0.33831 -0.33440 -0.32545 -0.31975 -0.31338 -0.30568 -0.30065 -0.26739 -0.26075 -0.25804 -0.25109 -0.23000 -0.20517 -0.19857 -0.19250 -0.05347 -0.05096 -0.04820 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0.00592 -0.00091 -0.00013 0.03167 -0.00350 0.00093 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 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 1.21383 0.78862 1.19502 1.11616 1.34998 0.39191 0.32757 0.55046 0.02521 0.02378 0.02505 1.13242 0.85933 0.94520 0.92547 0.95396 1.34818 1.09730 0.19802 0.46586 0.35315 1.13242 0.85925 0.95448 0.91023 1.00055 1.14237 1.26147 0.21503 0.37326 0.41372 1.13242 0.85924 0.95504 0.90966 1.04154 1.06271 1.29930 0.26914 0.28026 0.44948 1.13239 0.85941 0.94407 0.90897 0.99196 1.32686 1.09175 0.21466 0.45731 0.36031 1.17448 0.81402 0.74952 0.53192 0.71294 0.92278 0.89861 -0.00873 0.10425 0.06869 1.17435 0.81396 0.75382 0.38126 0.89731 0.88504 0.81076 -0.10164 -0.42558 0.14867 1.17437 0.81409 0.73867 0.69936 0.81875 0.96893 0.81470 0.05309 0.24468 0.11113 1.17443 0.81410 0.74667 0.62760 0.72831 0.94477 0.90835 0.03013 0.21580 0.12007 1.17437 0.81394 0.77108 0.30868 0.85871 0.84265 0.86676 -0.02798 0.01577 0.18191 1.17432 0.81406 0.74703 0.55749 0.88360 0.94118 0.81071 0.13706 0.21551 0.24294 1.17438 0.81394 0.77246 0.32059 0.77141 0.95131 0.84178 -0.00328 -0.01332 0.18376 1.17423 0.81434 0.72706 0.68345 0.92561 0.88572 0.90744 0.21473 0.16405 0.20632 1.17450 0.81388 0.73712 0.77044 0.84182 0.83605 0.84561 0.11000 0.00730 0.26119 1.17430 0.81410 0.74829 0.52558 0.87785 0.94486 0.82085 0.02004 0.16135 0.20732 1.17463 0.81398 0.77797 0.62092 0.87691 0.65023 0.96356 0.09836 0.05283 0.17339 1.17437 0.81435 0.74898 0.65682 0.88766 0.94223 0.79813 0.16653 0.18895 0.11256 0.51524 0.27810 0.51699 0.27757 0.51079 0.27902 0.51315 0.26481 0.51277 0.29102 0.51007 0.22418 0.51264 0.27212 0.50476 0.24303 0.50832 0.27663 0.50743 0.21851 0.51430 0.24143 0.51385 0.24916 0.51416 0.25436 0.51254 0.28564 0.51236 0.28333 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 Br O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.007592 -0.278897 -0.262786 -0.258787 -0.287702 0.031513 0.662062 -0.437766 -0.310231 0.194124 -0.523899 0.186968 -0.702949 -0.397889 -0.294539 -0.202781 -0.490577 0.206663 0.205442 0.210192 0.222041 0.196207 0.265750 0.215238 0.252210 0.215054 0.274058 0.244276 0.236990 0.231475 0.201822 0.204310 0.00000 -3.92384340e-01 5.02666568e-01 -3.51330801e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9973 1.2777 -0.8930 1.8505 -94.6862 -110.9156 -105.0399 -3.5911 -1.5333 1.8159 8.8610 -7.3684 -1.4927 -3.5911 -1.5333 1.8159 -89.6913 23.1753 -22.8349 -2.7636 29.0121 -77.6629 2.1286 16.0732 -6.8050 14.0350 -6388.4219 -1263.8886 -600.2393 -134.0440 -151.7416 160.4283 -0.8661 8.5400 -15.7556 -1435.2929 -1174.3438 -313.6453 -34.3875 3.9178 14.6248 0 -779.5134279 7.565E-9 1.036E-5 6.587957,-5.4781973,-1.1097597,-2.6699283,-1.1399889,1.3500723 C01 [X(C12H15Br1O4)] -0.3923843 0.5026666 -0.3513308 @ -0.000006554 -0.000003505 0.000002574 -0.000007272 -0.000003759 -0.000023862 0.000005310 0.000008141 -0.000022679 0.000003977 0.000000384 -0.000022272 0.000008091 0.000021286 -0.000005877 0.000024374 0.000016232 0.000031698 -0.000013179 0.000009373 0.000002703 -0.000017612 0.000002745 0.000028805 -0.000000802 -0.000012560 -0.000012612 -0.000013426 0.000009740 0.000008484 0.000013196 -0.000002875 0.000004876 -0.000023385 -0.000007049 0.000001004 -0.000023464 -0.000019649 -0.000023046 0.000010592 -0.000001157 -0.000002635 0.000010155 -0.000005606 0.000004608 0.000008090 -0.000004574 0.000026973 -0.000001921 -0.000010664 -0.000003321 0.000003809 -0.000000256 -0.000004581 0.000001302 -0.000001041 -0.000007562 0.000001172 -0.000001760 -0.000002809 -0.000001476 0.000002370 -0.000004413 0.000005159 -0.000000923 0.000005492 -0.000001745 0.000000553 -0.000000579 0.000002204 0.000004988 0.000002911 0.000004789 0.000000116 0.000001871 0.000009336 0.000002950 0.000004479 -0.000003194 0.000000899 -0.000000160 -0.000002489 -0.000000848 0.000006141 0.000004668 -0.000002063 0.000004349 -0.000001157 -0.000001074 0.000000159 0.000003911 -0.000000379 0.000000176 -0.000002460 -0.000000038 -0.000000893 288.0299999999998 AuxInfo=1/0/N:13,17,11,15,9,8,16,6,7,14,10,12,1,5,2,3,4/CRV:3.3,4.3,9.3,10.3,11.3,12.3/rA:32BrOOOOCC3CCC3C3C3CC3C3CCHHHHHHHHHHHHHHH/rB:;;;;s2;;s2s7;s5s6;s3;s7s10;s4s10;s6;s1s7;s12s14;s3s4;s5;s6;s8;s8;s9;s9;s11;s13;s13;s13;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000232499 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H15BrO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.0299999999998 0 1 AuxInfo=1/0/N:13,17,11,15,9,8,16,6,7,14,10,12,1,5,2,3,4/CRV:3.3,4.3,9.3,10.3,11.3,12.3/rA:32BrOOOOCC3CCC3C3C3CC3C3CCHHHHHHHHHHHHHHH/rB:;;;;s2;;s2s7;s5s6;s3;s7s10;s4s10;s6;s1s7;s12s14;s3s4;s5;s6;s8;s8;s9;s9;s11;s13;s13;s13;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22870.inp" -scrdir="/scratch/" chk=000232499-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 000232499 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 79 16 16 16 16 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 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 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 3 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 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| 0.000254 0.000062 0.092538 0.030426 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.030726e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1140.1782192688 201 463 201 63 63 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 32 32 32 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 0 288.0299999999998 AuxInfo=1/0/N:13,17,11,15,9,8,16,6,7,14,10,12,1,5,2,3,4/CRV:3.3,4.3,9.3,10.3,11.3,12.3/rA:32BrOOOOCC3CCC3C3C3CC3C3CCHHHHHHHHHHHHHHH/rB:;;;;s2;;s2s7;s5s6;s3;s7s10;s4s10;s6;s1s7;s12s14;s3s4;s5;s6;s8;s8;s9;s9;s11;s13;s13;s13;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.504606 0.000000 6.132172 5.769995 0.000000 5.411376 6.355696 2.400838 0.000000 5.511031 3.663199 9.374235 9.702213 0.000000 4.043062 1.480211 7.222504 7.752243 2.413817 0.000000 2.948371 2.422434 3.782779 4.216289 5.962554 3.725495 0.000000 3.255454 1.475286 5.056006 5.726206 4.855972 2.472358 1.512690 0.000000 4.636169 2.372275 7.964101 8.338903 1.466210 1.534068 4.695758 3.730164 0.000000 4.733221 4.544265 1.417675 2.322622 8.138365 5.982375 2.424537 3.803874 6.755945 0.000000 4.274662 3.372285 2.525877 3.642806 7.031331 4.772027 1.428064 2.532831 5.688824 1.393510 0.000000 4.188077 4.984874 2.321275 1.414827 8.363985 6.362698 2.815980 4.328512 7.019371 1.410209 2.448732 0.000000 5.364470 2.511639 7.811200 8.705570 2.949807 1.536576 4.557351 3.103608 2.556864 6.700134 5.360326 7.321631 0.000000 1.966152 3.188760 4.170713 3.748925 6.293209 4.333659 1.418358 2.572373 5.089782 2.767440 2.445215 2.389754 5.453653 0.000000 2.890267 4.466761 3.645865 2.521168 7.552614 5.689001 2.497981 3.890780 6.306600 2.452672 2.879421 1.396012 6.821543 1.419152 0.000000 6.486035 6.731916 1.487195 1.490317 10.226588 8.192602 4.673529 6.099172 8.807702 2.305274 3.672269 2.303877 8.959908 4.632958 3.672353 0.000000 6.438871 4.796066 10.303343 10.518181 1.459870 3.745341 7.068693 6.110971 2.426763 9.101795 8.094590 9.247859 4.304564 7.280376 8.425593 11.058906 0.000000 3.494615 2.119525 7.579817 7.864471 2.634110 1.112402 3.862337 2.662929 2.160534 6.254967 5.102939 6.460982 2.184310 4.214787 5.603275 8.467923 3.997470 0.000000 4.327168 2.126875 5.051781 6.146062 5.341771 2.946824 2.159505 1.108862 4.280007 3.997513 2.614471 4.816443 3.026103 3.456357 4.646060 6.281309 6.639678 3.309617 0.000000 2.897674 2.121679 5.823842 6.243590 4.810795 2.551228 2.169241 1.110591 3.931707 4.523394 3.361580 4.843722 3.184797 2.794979 4.176120 6.781881 6.144573 2.273110 1.800966 0.000000 4.037825 2.552057 7.745427 7.824599 2.131236 2.171082 4.535435 3.876941 1.110515 6.498191 5.600204 6.556541 3.507241 4.638582 5.737446 8.423353 2.702046 2.491016 4.642592 4.067460 0.000000 5.413491 2.649622 7.878596 8.464500 2.130632 2.183167 4.981326 4.088924 1.112510 6.795851 5.740786 7.200417 2.797383 5.539220 6.672143 8.769558 2.709874 3.091072 4.459360 4.536961 1.806772 0.000000 5.140148 3.533586 2.839861 4.494917 7.138174 4.849847 2.191933 2.735112 5.825001 2.173048 1.093282 3.443833 5.135674 3.441529 3.972680 4.216762 8.236490 5.330122 2.369193 3.655610 5.928370 5.738944 0.000000 5.392822 2.856567 7.601678 8.582827 3.918713 2.200301 4.392591 2.888309 3.521393 6.517897 5.141926 7.200367 1.104986 5.376233 6.750252 8.811110 5.326700 2.515300 2.577532 2.805509 4.352394 3.831644 4.856507 0.000000 5.994342 3.447171 8.903812 9.722396 2.568837 2.166520 5.565953 4.107897 2.766067 7.769253 6.441016 8.328344 1.104079 6.349438 7.737502 10.029335 3.875226 2.542503 4.088020 4.015884 3.792670 3.088379 6.238652 1.791630 0.000000 6.018082 2.733961 7.643180 8.760267 3.406630 2.181367 4.779282 3.450089 2.840068 6.663417 5.332464 7.429655 1.105402 5.820122 7.105586 8.849784 4.560709 3.101853 3.173847 3.838936 3.826369 2.628032 4.944567 1.794890 1.794452 0.000000 2.988846 5.249836 4.498967 2.839777 8.019164 6.353032 3.488260 4.773150 6.852834 3.448340 3.970785 2.178577 7.591896 2.201594 1.091377 4.220837 8.801390 6.146528 5.613456 4.909004 6.155442 7.299779 5.064045 7.560305 8.437849 7.950595 0.000000 7.262523 7.647272 2.119463 2.120197 11.196422 9.091557 5.475992 6.883441 9.793566 3.115299 4.439490 3.112789 9.794967 5.435501 4.437763 1.100519 12.077703 9.322867 6.989986 7.498923 9.435188 9.779374 4.899766 9.556873 10.872792 9.702177 4.899559 0.000000 6.981605 7.023162 2.124040 2.123923 10.391731 8.497789 5.213683 6.601323 8.944077 2.939632 4.220256 2.937396 9.300432 5.174066 4.218348 1.105992 11.105911 8.865271 6.806396 7.376244 8.520375 8.802920 4.700718 9.266755 10.359820 9.100359 4.704208 1.842586 0.000000 7.171801 5.679360 11.298959 11.506357 2.062153 4.475886 7.954339 6.907881 3.350328 10.073903 9.026274 10.213752 4.835966 8.157400 9.341411 12.076489 1.101496 4.580702 7.398934 6.820689 3.690066 3.694636 9.147933 5.795752 4.181754 5.174745 9.688082 13.079932 12.158895 0.000000 7.075399 5.012864 10.321543 10.694017 2.134298 4.117767 7.340056 6.413822 2.718588 9.213525 8.214614 9.462477 4.514207 7.672546 8.773067 11.109008 1.111343 4.622038 6.837851 6.620161 3.095154 2.526304 8.261880 5.602645 4.157597 4.498459 9.218062 12.148571 11.070203 1.805972 0.000000 6.084538 4.958496 10.218512 10.194795 2.134024 4.105778 7.041016 6.274717 2.718534 8.994092 8.113486 8.981125 4.977312 7.047188 8.083792 10.837432 1.111117 4.236847 6.951625 6.299794 2.518532 3.109430 8.390350 5.961117 4.695596 5.282626 8.340829 11.872092 10.848233 1.805506 1.805329 0.000000 C12H15BrO4 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 0 288.0299999999998 AuxInfo=1/0/N:13,17,11,15,9,8,16,6,7,14,10,12,1,5,2,3,4/CRV:3.3,4.3,9.3,10.3,11.3,12.3/rA:32BrOOOOCC3CCC3C3C3CC3C3CCHHHHHHHHHHHHHHH/rB:;;;;s2;;s2s7;s5s6;s3;s7s10;s4s10;s6;s1s7;s12s14;s3s4;s5;s6;s8;s8;s9;s9;s11;s13;s13;s13;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5984532 0.1674254 0.1442722 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= 8646 NPrTT= 43458 LenC2= 7448 LenP2D= 24125. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 201 RedAO= T EigKep= 4.49D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 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= 193 193 193 194 194 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -779.290540659007 -779.339584791961 -0.049044132954 -779.485416477151 -0.145831685190 -779.491204064527 -0.005787587376 -779.512129141897 -0.020925077370 -779.513318518915 -0.001189377019 -779.513362513628 -0.000043994712 -779.513373873395 -0.000011359767 -779.513374520118 -0.000000646723 -779.513374703562 -0.000000183444 -779.513374713323 -0.000000009761 -779.513374715651 -0.000000002328 -779.513374715752 -0.000000000101 -779.513374715764 -0.000000000012 -779.513374716 14 7.670300419410e+02 -4.096536967898e+03 1.409815331972e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=210339115. IVT= 142561 IEndB= 142561 NGot= 939524096 MDV= 733306085 LenX= 733306085 LenY= 733265243 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= 20301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523571 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=210206181. 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= 20301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 97 vectors produced by pass 0 Test12= 8.78D-15 1.01D-09 XBig12= 3.47D+02 1.12D+01. AX will form 97 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.78D-15 1.01D-09 XBig12= 1.19D+02 2.19D+00. 96 vectors produced by pass 2 Test12= 8.78D-15 1.01D-09 XBig12= 6.52D-01 8.08D-02. 96 vectors produced by pass 3 Test12= 8.78D-15 1.01D-09 XBig12= 7.02D-04 3.12D-03. 68 vectors produced by pass 4 Test12= 8.78D-15 1.01D-09 XBig12= 6.47D-08 2.44D-05. 9 vectors produced by pass 5 Test12= 8.78D-15 1.01D-09 XBig12= 3.17D-12 1.50D-07. 2 vectors produced by pass 6 Test12= 8.78D-15 1.01D-09 XBig12= 7.38D-16 2.88D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 464 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 227.754 21.841 154.755 -19.288 7.459 106.853 354.746 45.211 298.173 -51.445 19.048 173.847 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1855.800S 2017-12-20T04:14:31.000+01:00 -18.82238 -18.82083 -18.75878 -18.75800 -10.02711 -9.98445 -9.98099 -9.96918 -9.95089 -9.94500 -9.93457 -9.93399 -9.93310 -9.93187 -9.92838 -9.87854 -1.03974 -0.95623 -0.93154 -0.92207 -0.81243 -0.75614 -0.72573 -0.69665 -0.68942 -0.64431 -0.63153 -0.60700 -0.58196 -0.57629 -0.55282 -0.51504 -0.48212 -0.47340 -0.47074 -0.45213 -0.44849 -0.42631 -0.41981 -0.41252 -0.40987 -0.39738 -0.38239 -0.37718 -0.36973 -0.36643 -0.35451 -0.34245 -0.33832 -0.33440 -0.32545 -0.31975 -0.31338 -0.30568 -0.30066 -0.26739 -0.26075 -0.25804 -0.25106 -0.22999 -0.20518 -0.19857 -0.19250 -0.05348 -0.05096 -0.04820 0.01852 0.03617 0.03846 0.04091 0.04641 0.05243 0.07122 0.08049 0.09613 0.09867 0.10949 0.11191 0.11676 0.12389 0.12736 0.13928 0.14257 0.14926 0.16307 0.16482 0.17027 0.17423 0.17734 0.17999 0.18552 0.18952 0.20061 0.22023 0.22055 0.22756 0.23258 0.23672 0.23933 0.24423 0.24939 0.25838 0.27335 0.27916 0.28926 0.29697 0.30705 0.31108 0.32011 0.32339 0.32562 0.33279 0.34388 0.35055 0.35537 0.37434 0.37953 0.38337 0.38556 0.39491 0.39799 0.40219 0.41926 0.42521 0.42697 0.42874 0.43511 0.44522 0.45815 0.47743 0.48423 0.50555 0.52052 0.53489 0.55819 0.56282 0.60117 0.60882 0.63392 0.68136 0.70515 0.73283 0.74601 0.76841 0.78791 0.79149 0.80606 0.83094 0.83292 0.84309 0.86206 0.87890 0.89584 0.90417 0.92128 0.93451 0.94327 0.96567 0.97971 1.00313 1.00948 1.02552 1.04438 1.05372 1.06612 1.08070 1.08613 1.10859 1.11928 1.13192 1.14339 1.14764 1.15895 1.18390 1.22430 1.27146 1.30277 1.31309 1.37508 1.39350 1.70633 1.72532 1.74164 1.77784 8.02197 22.27120 22.44569 22.48134 22.49994 22.52640 22.55458 22.59398 22.62631 22.64039 22.66081 22.68237 22.77145 41.51555 41.52220 41.53224 41.55179 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 Br O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.007605 -0.278966 -0.262788 -0.258785 -0.287634 0.031856 0.661907 -0.437728 -0.310420 0.194128 -0.523886 0.186940 -0.703014 -0.397712 -0.294598 -0.202817 -0.490609 0.206580 0.205452 0.210177 0.222056 0.196262 0.265750 0.215227 0.252203 0.215045 0.274077 0.244272 0.237001 0.231480 0.201832 0.204317 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 Br O O O O C C C C C C C C C C C C -0.007605 -0.278966 -0.262788 -0.258785 -0.287634 0.238435 0.661907 -0.022098 0.107899 0.194128 -0.258136 0.186940 -0.020539 -0.397712 -0.020522 0.278456 0.147020 0.00000 -4.17385726e-01 -5.06027795e-01 3.15658859e-01 2.27754480e+02 2.18407605e+01 1.54754528e+02 -1.92879425e+01 7.45852607e+00 1.06852983e+02 -4.0892 0.0002 0.0005 0.0009 4.3182 7.9956 15.7783 25.5275 37.1224 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.5642 25.3668 37.1030 69.4107 81.8139 87.7514 96.2647 116.9904 136.8361 171.5572 201.8070 202.8152 216.6472 232.6662 262.3628 271.9368 303.1584 321.9603 339.2837 390.1596 429.5575 438.8615 476.6269 493.8855 558.3095 636.0731 663.3714 678.6064 707.2779 752.8784 792.2483 824.0392 838.3777 857.3308 875.5272 886.6857 914.0222 926.2037 936.5687 970.4445 982.1454 995.1717 1060.6746 1069.0976 1071.9310 1082.9416 1106.3069 1126.9451 1130.4780 1146.3158 1164.6437 1172.6903 1198.2498 1221.2636 1235.5512 1258.7949 1291.0380 1338.0149 1355.5340 1363.0159 1375.9808 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