Gaussian 09 GINC-KIMIK2069 CBGUSER 000263369 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 268.0418999999998 0 1 AuxInfo=1/0/N:16,8,9,6,7,15,13,12,14,4,10,5,11,1,2,3/CRV:6.3,7.3,8.3,9.3,11.3,13.3/rA:33BrOOCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s5;s6;s7s8;s4;s3s10;s10;s11;s1s12;s13s14;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s12;s13;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4282.inp" -scrdir="/scratch/" chk=000263369.chk nprocshared=4 mem=3GB #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 000263369 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 79 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 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 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 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 13 13 14 15 16 16 16 14 5 27 11 16 5 6 10 17 7 18 8 19 20 9 21 22 9 23 24 25 26 11 12 13 14 28 15 29 15 30 31 32 33 1.9086 1.4442 0.9751 1.378 1.4491 1.5511 1.5417 1.5094 1.1211 1.5339 1.1129 1.5332 1.1055 1.1102 1.5311 1.1066 1.1085 1.5352 1.1072 1.1061 1.1073 1.1063 1.4223 1.396 1.3997 1.4011 1.0938 1.3992 1.0861 1.3925 1.0915 1.0936 1.0937 1.0984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 11 5 5 5 6 6 10 2 2 2 4 4 7 4 4 4 8 8 19 5 5 5 9 9 21 6 6 6 9 9 23 7 7 7 8 8 25 4 4 11 3 3 10 10 10 14 11 11 15 1 1 12 13 13 14 3 3 3 31 31 32 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 14 14 14 15 15 15 16 16 16 16 16 16 27 16 6 10 17 10 17 17 4 7 18 7 18 18 8 19 20 19 20 20 9 21 22 21 22 22 9 23 24 23 24 24 8 25 26 25 26 26 11 12 12 10 13 13 14 28 28 15 29 29 12 15 15 14 30 30 31 32 33 32 33 33 110.7328 118.1429 109.8491 111.2959 107.1411 110.9234 108.4063 109.1042 109.7525 103.4984 108.1255 111.9763 111.107 112.0328 111.0914 109.6909 109.565 110.3035 109.9891 106.0754 111.011 109.3759 109.2195 110.9667 110.8692 105.225 111.2533 109.9769 109.7648 109.783 109.9328 105.995 111.2989 109.8686 109.7223 109.7966 109.98 106.0386 122.7551 119.5993 117.6447 114.0091 124.1893 121.8008 120.4334 119.6113 119.9553 119.3842 121.3575 119.2583 119.1047 119.3985 121.4968 119.24 119.7346 121.0254 110.4157 110.4164 101.5447 112.0991 110.9651 110.9277 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 27 27 27 16 16 11 11 11 6 6 6 10 10 10 17 17 17 5 5 5 10 10 10 17 17 17 5 5 6 6 17 17 2 2 2 4 4 4 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 4 4 12 12 4 4 11 11 3 3 10 10 10 10 28 28 11 11 29 29 1 1 12 12 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 5 5 5 11 11 16 16 16 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 4 7 18 10 13 31 32 33 2 7 18 2 7 18 2 7 18 8 19 20 8 19 20 8 19 20 11 12 11 12 11 12 9 21 22 9 21 22 9 21 22 9 23 24 9 23 24 9 23 24 8 25 26 8 25 26 8 25 26 7 25 26 7 25 26 7 25 26 3 13 3 13 14 28 14 28 15 29 15 29 1 15 1 15 14 30 14 30 13 30 13 30 56.5509 176.2281 -64.7911 179.4405 -0.2259 62.3876 -62.1451 -179.8574 169.9405 55.5879 -70.5261 -66.8148 178.8326 52.7185 52.383 -61.9697 171.9163 -56.0505 -178.2612 65.6791 -179.5136 58.2756 -57.7841 60.7167 -61.4941 -177.5538 -61.2469 119.1074 61.3815 -118.2642 -179.2667 1.0876 -173.4304 63.7906 -50.8807 -55.2881 -178.0671 67.2616 70.3196 -52.4594 -167.1307 56.9323 -64.9242 178.8334 178.7868 56.9302 -59.3122 -64.5494 173.594 57.3516 54.9866 -66.8436 176.9486 176.8418 55.0115 -61.1962 -66.6024 171.5673 55.3596 -56.0909 65.7811 -177.9034 65.8782 -172.2498 -55.9343 -177.8944 -56.0224 60.2931 0.7193 -179.6054 -179.6285 0.0468 179.6624 -0.3267 -0.0012 -179.9904 179.6429 -0.4722 0.0015 179.8864 179.915 -0.0943 -0.0959 179.8948 -0.0952 179.9359 -179.9826 0.0485 -179.8665 0.102 0.1428 -179.8887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 198 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 33 33 33 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= 8385 NPrTT= 41700 LenC2= 7950 LenP2D= 26504. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 195 RedAO= T EigKep= 5.22D-04 NBF= 195 NBsUse= 195 1.00D-06 EigRej= -1.00D+00 NBFU= 195 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00440 0.00489 0.00563 0.00825 0.01003 0.01065 0.01493 0.01831 0.01900 0.01957 0.01973 0.02094 0.02099 0.02103 0.02129 0.02135 0.02152 0.02991 0.03730 0.03945 0.04065 0.04445 0.04732 0.04828 0.04888 0.05261 0.05465 0.05564 0.06080 0.06442 0.07211 0.08024 0.08045 0.08061 0.08075 0.08620 0.09581 0.09884 0.10608 0.12015 0.13019 0.15216 0.15450 0.15805 0.16000 0.16010 0.16012 0.16046 0.16295 0.17123 0.17949 0.19166 0.20683 0.22258 0.23183 0.24170 0.24811 0.25070 0.26264 0.26934 0.27500 0.27728 0.28515 0.28912 0.29224 0.31281 0.31405 0.32338 0.32735 0.32832 0.32884 0.32908 0.32933 0.32993 0.33007 0.33069 0.33835 0.34110 0.34371 0.34390 0.34615 0.34721 0.35873 0.36296 0.39032 0.41896 0.42836 0.45443 0.45942 0.46689 0.48048 0.51698 0.52893 RFO step: Lambda=-6.23552632D-08. 1 2 0.00033597 0.00000010 0.00000011 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 3.71529 2.78931 1.87476 2.65930 2.77014 2.94651 2.94411 2.88749 2.09877 2.90163 2.09696 2.92199 2.09196 2.08922 2.92267 2.08957 2.09444 2.92408 2.09717 2.09248 2.09692 2.09146 2.70588 2.67642 2.67484 2.66524 2.06816 2.67104 2.06639 2.65419 2.06625 2.09209 2.09213 2.07832 1.89351 2.05916 1.92820 1.96932 1.84377 1.97266 1.87542 1.86614 1.94008 1.85161 1.92100 1.93898 1.89402 1.91818 1.93807 1.90371 1.90776 1.92783 1.91577 1.86931 1.94492 1.89883 1.88952 1.93920 1.92118 1.86786 1.94148 1.91213 1.91421 1.90458 1.92468 1.86514 1.93693 1.91304 1.91629 1.90620 1.92617 1.86373 2.15432 2.07940 2.04946 2.02881 2.14326 2.11110 2.11577 2.07218 2.09522 2.10409 2.11072 2.06837 2.08221 2.08697 2.11401 2.07187 2.09906 2.11225 1.94267 1.94324 1.83297 1.91480 1.91461 1.91394 0.98441 3.09425 -1.11456 -3.14039 0.00465 1.07203 -1.07041 -3.14053 3.03372 0.97609 -1.13460 -1.02228 -3.07991 1.09258 1.01063 -1.04700 3.12550 -0.97174 -3.10027 1.14439 3.08609 0.95757 -1.08096 1.03149 -1.09703 -3.13556 -1.12348 2.02204 1.08010 -2.05757 3.14013 0.00246 -3.09339 1.04582 -0.97823 -0.98285 -3.12682 1.13231 1.11356 -1.03041 -3.05446 0.97555 -1.13168 3.10947 3.08996 0.98273 -1.05931 -1.13587 3.04009 0.99805 0.97794 -1.12899 3.11212 3.09861 0.99168 -1.05039 -1.11865 3.05760 1.01553 -0.97214 1.13883 -3.10056 1.13953 -3.03269 -0.98890 -3.09998 -0.98902 1.05477 0.01852 -3.12645 -3.12693 0.01128 3.12548 -0.01179 -0.01242 3.13349 3.13467 -0.00791 -0.00331 3.13728 -3.13557 0.00562 0.00165 -3.14035 -0.00386 3.13949 3.13870 -0.00113 -3.13923 0.00059 0.00277 -3.14059 -0.00004 -0.00011 -0.00003 0.00002 -0.00002 -0.00001 -0.00001 -0.00003 -0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00002 0.00002 -0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00004 0.00004 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 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 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 0.00000 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 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00003 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 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-0.00003 0.00011 0.00011 0.00015 0.00010 0.00009 0.00014 0.00013 0.00012 0.00017 0.00001 0.00001 0.00003 0.00003 0.00003 0.00005 0.00000 0.00000 0.00002 -0.00007 -0.00009 -0.00007 -0.00007 -0.00009 -0.00007 -0.00010 -0.00012 -0.00009 0.00002 0.00004 0.00002 0.00003 0.00005 0.00003 0.00001 0.00003 0.00002 -0.00002 0.00002 -0.00006 -0.00002 -0.00001 -0.00001 0.00003 0.00002 0.00004 0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00022 -0.00037 -0.00008 0.00004 -0.00007 0.00000 -0.00003 -0.00011 -0.00006 -0.00002 0.00002 -0.00008 0.00003 0.00003 -0.00009 0.00003 0.00001 -0.00005 0.00002 0.00002 0.00001 0.00000 -0.00004 -0.00003 -0.00002 -0.00005 0.00004 -0.00008 -0.00003 -0.00004 0.00002 -0.00001 -0.00001 0.00002 0.00012 0.00014 -0.00006 -0.00001 -0.00004 0.00004 0.00005 0.00001 0.00007 -0.00002 0.00019 -0.00005 -0.00015 -0.00002 -0.00002 0.00004 -0.00010 0.00003 0.00006 -0.00001 0.00006 -0.00013 0.00001 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-0.00003 0.00001 0.00014 -0.00009 -0.00006 0.00008 -0.00008 -0.00005 0.00009 -0.00009 -0.00016 -0.00009 -0.00001 -0.00008 -0.00001 -0.00011 -0.00018 -0.00011 -0.00007 -0.00010 -0.00017 -0.00020 -0.00005 -0.00007 0.00006 0.00012 0.00027 0.00009 0.00015 0.00029 -0.00012 -0.00006 0.00009 0.00004 0.00001 0.00014 0.00011 0.00009 0.00021 0.00013 0.00010 0.00023 -0.00019 -0.00033 -0.00024 -0.00032 -0.00047 -0.00038 -0.00033 -0.00048 -0.00038 0.00014 0.00025 0.00028 0.00017 0.00028 0.00031 0.00011 0.00022 0.00025 0.00002 -0.00003 0.00004 -0.00001 0.00005 0.00017 0.00003 0.00015 -0.00007 -0.00007 -0.00001 -0.00001 -0.00001 -0.00003 -0.00013 -0.00015 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00003 3.71511 2.78891 1.87467 2.65932 2.77008 2.94653 2.94409 2.88738 2.09870 2.90162 2.09698 2.92191 2.09199 2.08925 2.92258 2.08961 2.09445 2.92403 2.09719 2.09251 2.09692 2.09147 2.70585 2.67642 2.67483 2.66522 2.06821 2.67099 2.06636 2.65416 2.06627 2.09209 2.09212 2.07834 1.89368 2.05930 1.92814 1.96929 1.84374 1.97266 1.87550 1.86618 1.94013 1.85156 1.92118 1.93897 1.89387 1.91816 1.93807 1.90375 1.90766 1.92786 1.91583 1.86928 1.94503 1.89868 1.88951 1.93918 1.92130 1.86780 1.94154 1.91213 1.91416 1.90457 1.92476 1.86506 1.93694 1.91307 1.91617 1.90629 1.92619 1.86370 2.15448 2.07930 2.04940 2.02870 2.14334 2.11114 2.11580 2.07220 2.09518 2.10410 2.11074 2.06835 2.08221 2.08695 2.11403 2.07184 2.09907 2.11227 1.94266 1.94323 1.83293 1.91490 1.91461 1.91389 0.98338 3.09319 -1.11557 -3.13986 0.00523 1.07143 -1.07112 -3.14115 3.03369 0.97610 -1.13446 -1.02238 -3.07997 1.09266 1.01055 -1.04704 3.12559 -0.97184 -3.10043 1.14431 3.08608 0.95749 -1.08096 1.03138 -1.09721 -3.13567 -1.12356 2.02194 1.07993 -2.05776 3.14008 0.00239 -3.09333 1.04595 -0.97796 -0.98276 -3.12667 1.13261 1.11344 -1.03047 -3.05438 0.97559 -1.13166 3.10961 3.09007 0.98282 -1.05910 -1.13574 3.04019 0.99827 0.97775 -1.12932 3.11188 3.09829 0.99122 -1.05077 -1.11898 3.05713 1.01515 -0.97200 1.13908 -3.10029 1.13970 -3.03241 -0.98859 -3.09987 -0.98879 1.05502 0.01854 -3.12648 -3.12689 0.01127 3.12554 -0.01162 -0.01239 3.13364 3.13461 -0.00799 -0.00332 3.13727 -3.13557 0.00559 0.00153 -3.14050 -0.00385 3.13948 3.13872 -0.00114 -3.13924 0.00060 0.00279 -3.14056 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000111 0.000013 0.002038 0.000336 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.988330e-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 1 2 2 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 13 13 14 15 16 16 16 14 5 27 11 16 5 6 10 17 7 18 8 19 20 9 21 22 9 23 24 25 26 11 12 13 14 28 15 29 15 30 31 32 33 1.966 1.476 0.9921 1.4072 1.4659 1.5592 1.558 1.528 1.1106 1.5355 1.1097 1.5463 1.107 1.1056 1.5466 1.1058 1.1083 1.5474 1.1098 1.1073 1.1096 1.1068 1.4319 1.4163 1.4155 1.4104 1.0944 1.4135 1.0935 1.4045 1.0934 1.1071 1.1071 1.0998 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 11 5 5 5 6 6 10 2 2 2 4 4 7 4 4 4 8 8 19 5 5 5 9 9 21 6 6 6 9 9 23 7 7 7 8 8 25 4 4 11 3 3 10 10 10 14 11 11 15 1 1 12 13 13 14 3 3 3 31 31 32 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 14 14 14 15 15 15 16 16 16 16 16 16 27 16 6 10 17 10 17 17 4 7 18 7 18 18 8 19 20 19 20 20 9 21 22 21 22 22 9 23 24 23 24 24 8 25 26 25 26 26 11 12 12 10 13 13 14 28 28 15 29 29 12 15 15 14 30 30 31 32 33 32 33 33 108.4902 117.9809 110.4776 112.8338 105.6402 113.0253 107.4537 106.9221 111.1586 106.0892 110.065 111.0954 108.5191 109.9038 111.0432 109.0746 109.3063 110.4565 109.7657 107.1035 111.4359 108.795 108.2613 111.1079 110.0755 107.0204 111.2387 109.5569 109.6761 109.1242 110.2762 106.8648 110.9779 109.6091 109.7954 109.2171 110.3616 106.7841 123.4332 119.1409 117.4256 116.2424 122.7999 120.9574 121.2249 118.7274 120.0472 120.5552 120.9356 118.5091 119.3017 119.5744 121.1239 118.7092 120.2675 121.0233 111.3066 111.3395 105.0214 109.7098 109.6993 109.6606 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 27 27 27 16 16 11 11 11 6 6 6 10 10 10 17 17 17 5 5 5 10 10 10 17 17 17 5 5 6 6 17 17 2 2 2 4 4 4 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 4 4 12 12 4 4 11 11 3 3 10 10 10 10 28 28 11 11 29 29 1 1 12 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 5 5 5 11 11 16 16 16 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 4 7 18 10 13 31 32 33 2 7 18 2 7 18 2 7 18 8 19 20 8 19 20 8 19 20 11 12 11 12 11 12 9 21 22 9 21 22 9 21 22 9 23 24 9 23 24 9 23 24 8 25 26 8 25 26 8 25 26 7 25 26 7 25 26 7 25 26 3 13 3 13 14 28 14 28 15 29 15 29 1 15 1 15 14 30 14 30 13 30 13 56.4028 177.2873 -63.8595 -179.931 0.2665 61.4228 -61.33 -179.939 173.8191 55.9258 -65.0079 -58.5725 -176.4658 62.6005 57.9049 -59.9884 179.0779 -55.6768 -177.6322 65.5688 176.8202 54.8648 -61.9342 59.0999 -62.8554 -179.6544 -64.3709 115.8541 61.8851 -117.8899 179.9162 0.1412 -177.2383 59.9213 -56.0484 -56.313 -179.1534 64.8768 63.8023 -59.038 -175.0078 55.895 -64.8403 178.1596 177.0417 56.3063 -60.6938 -65.0805 174.1842 57.184 56.0319 -64.6862 178.3115 177.5375 56.8194 -60.1829 -64.094 175.1879 58.1856 -55.6994 65.2501 -177.6493 65.2901 -173.7604 -56.6598 -177.616 -56.6665 60.4341 1.0614 -179.1323 -179.16 0.6463 179.0769 -0.6757 -0.7115 179.5358 179.6035 -0.4535 -0.1899 179.7531 -179.6547 0.3219 0.0947 -179.9287 -0.2212 179.8795 179.8344 -0.0649 -179.8646 0.034 0.1589 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 268.0418999999998 AuxInfo=1/0/N:16,8,9,6,7,15,13,12,14,4,10,5,11,1,2,3/CRV:6.3,7.3,8.3,9.3,11.3,13.3/rA:33BrOOCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s5;s6;s7s8;s4;s3s10;s10;s11;s1s12;s13s14;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s12;s13;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.046980 0.000000 6.048971 3.862373 0.000000 5.365052 2.450652 2.799741 0.000000 6.354062 1.444179 2.942064 1.551108 0.000000 6.331276 3.794609 2.948451 1.541731 2.531172 0.000000 7.649905 2.339374 4.159583 2.557252 1.533904 2.968152 0.000000 7.617260 4.207405 4.166261 2.535551 2.951100 1.533234 2.531577 0.000000 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4.205480 4.072122 1.780043 0.000000 7.548363 4.485989 5.170554 2.837476 3.398983 2.184338 2.827251 1.109775 2.179702 4.231105 5.234512 4.919229 6.531285 6.276661 6.987040 6.508596 2.581203 4.073094 2.505458 3.097172 3.840883 2.656710 0.000000 8.471287 5.368867 4.880509 3.517795 3.987956 2.184026 3.512228 1.107294 2.192704 4.747872 5.331946 5.734151 6.644013 6.964189 7.372648 5.972076 3.777884 4.211833 2.534119 2.500291 4.365714 3.844869 1.780650 0.000000 8.839043 4.162931 4.143588 3.409583 2.830024 2.832842 2.185225 2.180807 1.109640 4.659016 4.971834 5.912436 6.370102 7.120727 7.332959 5.101112 4.008040 2.655329 3.845891 2.667916 2.519127 3.103602 3.092343 2.500750 0.000000 9.327933 4.588368 5.612777 3.993683 3.502265 3.514973 2.185473 2.193389 1.106752 5.480531 6.163787 6.489845 7.576995 7.838151 8.327545 6.736123 4.121232 3.831476 4.360650 3.848365 2.541846 2.514704 2.500373 2.540978 1.779175 0.000000 5.358008 0.992082 3.615777 2.650359 2.022803 4.118802 3.278183 4.860096 4.544109 2.605199 3.187505 3.084757 4.033599 3.949526 4.371308 4.760853 2.931987 2.412969 4.802919 4.379563 3.550894 3.495576 5.079074 5.891689 4.805351 5.424508 0.000000 3.019653 3.695108 4.573492 2.712460 3.801404 3.835277 4.807750 4.844159 5.517056 2.166496 3.427167 1.094425 3.907115 2.175479 3.439051 5.867660 2.247262 4.513660 3.689276 4.544493 5.670210 4.557410 4.622641 5.733191 6.094254 6.367534 3.343645 0.000000 5.087048 5.574808 2.750848 4.792120 5.305931 5.277307 6.776357 6.762831 7.129598 3.472399 2.188746 3.906113 1.093489 3.408912 2.160787 2.534081 5.598985 4.842352 5.345902 4.815610 7.293295 7.355845 7.365464 7.278089 6.872247 8.236201 4.818553 5.000478 0.000000 3.038367 6.187679 4.653156 5.491078 6.288523 6.273193 7.772756 7.770863 8.342960 3.964013 3.447378 3.445660 2.179765 2.179743 1.093412 4.921177 5.882593 6.230070 6.077497 6.216871 8.407175 8.033043 8.057365 8.413668 8.385369 9.415598 5.306015 4.345642 2.486552 0.000000 7.008334 6.018281 2.133980 4.879144 5.245169 4.749470 6.442364 6.053653 6.350536 4.122462 2.788338 5.123051 2.854093 5.150382 4.197763 1.107088 5.910824 4.485117 4.947205 3.880408 6.911279 7.256306 6.916045 6.283224 5.797732 7.401850 5.570267 6.131945 2.334479 4.709261 0.000000 6.998264 5.223580 2.134401 4.889629 4.794087 5.224973 6.089203 6.438289 6.364875 4.123266 2.788194 5.116944 2.849702 5.142453 4.190956 1.107107 5.918512 3.923644 5.696459 4.464856 6.326998 6.934595 7.272232 6.895662 5.809587 7.416006 4.688567 6.124893 2.331031 4.701978 1.810541 0.000000 8.037130 5.474998 2.047952 4.743771 4.609071 4.582142 5.584226 5.565583 5.454355 4.458545 3.335664 5.725531 3.936117 6.085507 5.346617 1.099799 5.853062 3.616465 5.140835 3.591466 5.830029 6.559584 6.554853 5.798313 4.693516 6.429106 5.241212 6.621277 3.627723 6.018719 1.804453 1.804039 0.000000 0.6391978 0.2004686 0.1730566 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= 192 193 193 193 193 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 8385 NPrTT= 41700 LenC2= 7924 LenP2D= 26307. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 195 RedAO= T EigKep= 5.65D-04 NBF= 195 NBsUse= 195 1.00D-06 EigRej= -1.00D+00 NBFU= 195 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= 192 192 192 192 192 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -668.224691132983 -668.303327703804 -0.078636570821 -668.513878156890 -0.210550453086 -668.514332241073 -0.000454084184 -668.521564480612 -0.007232239538 -668.522276352907 -0.000711872295 -668.522311641322 -0.000035288416 -668.522315072444 -0.000003431121 -668.522315307031 -0.000000234588 -668.522315383232 -0.000000076200 -668.522315387442 -0.000000004210 -668.522315388058 -0.000000000616 -668.522315388066 -0.000000000008 -668.522315388090 -0.000000000024 -668.522315388 14 6.569307961314e+02 -3.775702294666e+03 1.338610878213e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=186505306. IVT= 135031 IEndB= 135031 NGot= 402653184 MDV= 219912549 LenX= 219912549 LenY= 219874083 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= 19110 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 3.56869605e-02 -1.70515881e+00 -3.84664270e-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 35 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.015069762 0.015199064 -0.001212419 0.003752665 0.014941005 0.018160073 0.006916167 -0.006720615 0.000500977 0.005116376 -0.003501171 -0.002044692 0.005932993 0.003178382 0.003369833 0.000429724 -0.004484474 -0.009418201 0.002636945 -0.003179635 0.002036243 0.003404190 -0.000719519 -0.006311043 0.009430827 -0.000472952 -0.001024382 -0.000031783 0.004243597 0.000347479 0.003168600 0.008853193 -0.000893085 -0.002281837 0.008551942 -0.000131274 0.000830085 -0.004880151 0.000330248 0.002150231 -0.002083854 -0.000196941 -0.010885218 -0.003280160 0.000711613 0.013588580 0.001480652 -0.000669930 -0.000477200 -0.007364538 0.002439799 0.004246512 0.002353864 -0.007881813 -0.001103487 0.001450360 -0.000879854 0.001589084 0.004012101 0.000502211 -0.001479149 -0.001496326 0.000312094 -0.003183739 -0.000325905 -0.002307834 -0.000210118 0.002049963 0.001218492 0.000273351 -0.000862061 -0.001027805 -0.001128738 -0.001573854 -0.000436608 0.000996092 0.000180339 -0.000131583 -0.014162539 -0.002683590 0.001322001 0.000535984 0.000254165 0.000013882 -0.001378410 -0.004695753 0.000625969 -0.001742269 0.000465248 0.000058459 -0.004990360 -0.005993198 -0.004205178 -0.004723929 -0.004759898 0.005792488 -0.002149869 -0.008136221 0.001030783 0.018160073 0.005218547 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -668.531353383305 -668.531361538648 -0.000008155343 -668.531361448518 0.000000090130 -668.531361575012 -0.000000126494 -668.531361584546 -0.000000009534 -668.531361586062 -0.000000001517 -668.531361586120 -0.000000000058 -668.531361586150 -0.000000000030 -668.531361586 8 6.562904595107e+02 -3.742492430672e+03 1.322372407100e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=186505306. IVT= 135031 IEndB= 135031 NGot= 402653184 MDV= 219912549 LenX= 219912549 LenY= 219874083 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= 19110 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.807501 -18.744230 -9.979585 -9.964648 -9.961348 -9.936435 -9.928805 -9.926920 -9.924197 -9.922390 -9.907088 -9.888269 -9.888190 -9.888011 -9.881969 -0.982750 -0.911913 -0.804397 -0.757704 -0.742819 -0.709175 -0.686538 -0.662480 -0.655470 -0.637169 -0.574670 -0.556190 -0.536581 -0.524367 -0.496583 -0.488678 -0.452059 -0.437749 -0.431482 -0.426436 -0.416411 -0.408081 -0.392935 -0.388189 -0.382110 -0.373504 -0.359869 -0.348446 -0.335415 -0.332092 -0.330488 -0.313143 -0.307230 -0.301738 -0.290726 -0.283361 -0.274229 -0.267989 -0.256680 -0.254840 -0.250783 -0.237347 -0.208382 -0.197434 -0.054563 -0.046554 -0.043638 0.025541 0.041134 0.045234 0.053091 0.066354 0.076447 0.087330 0.092918 0.103545 0.108174 0.115517 0.129215 0.133395 0.136764 0.139663 0.140707 0.150825 0.156536 0.166878 0.173182 0.178016 0.182809 0.185667 0.187728 0.193853 0.204762 0.211665 0.212765 0.222541 0.229673 0.233564 0.235034 0.250007 0.263807 0.266743 0.277705 0.289798 0.293492 0.297844 0.309890 0.312156 0.318274 0.326509 0.338727 0.347943 0.349962 0.365509 0.369971 0.374187 0.376407 0.382069 0.390176 0.401136 0.408130 0.413207 0.424489 0.432255 0.439317 0.440503 0.452610 0.460814 0.461844 0.469828 0.483276 0.502311 0.511806 0.531950 0.544179 0.551559 0.569725 0.587665 0.596674 0.616739 0.646684 0.652291 0.691867 0.696743 0.727254 0.752023 0.780276 0.794816 0.827622 0.836299 0.857364 0.862464 0.895212 0.914759 0.926773 0.953418 0.956335 0.969152 0.983764 1.003151 1.008765 1.028769 1.047323 1.052978 1.078070 1.108090 1.111550 1.118788 1.133210 1.154391 1.168132 1.182001 1.188302 1.212332 1.235289 1.266755 1.294727 1.347533 1.405973 1.418896 1.440218 1.532672 1.765403 1.789351 7.624083 22.306336 22.491510 22.503889 22.539934 22.573872 22.592733 22.634468 22.662674 22.677422 22.687804 22.692384 22.720516 22.777061 41.550639 41.557949 29.116215 29.118098 15.955460 15.958191 15.956845 15.959836 15.954377 15.954694 15.953982 15.953712 15.956510 15.958788 15.957160 15.958316 15.956792 2.532147 2.507963 1.418101 1.158693 1.168895 1.488342 1.547761 1.481908 1.566774 1.617811 1.500102 1.433546 1.470037 1.543385 1.274516 1.303196 1.429222 1.409607 1.307462 1.194882 1.197314 1.185662 1.083726 1.255233 1.172166 1.168055 1.166223 1.229274 1.334800 1.281788 1.381336 1.275162 1.423751 1.644486 1.355870 1.465761 1.567814 1.317231 1.156026 1.012381 1.473580 1.261631 1.933741 1.778893 1.447833 1.426617 1.600179 1.861397 0.685548 0.488761 0.430684 1.009006 1.184158 1.657325 1.323377 1.108820 1.192521 1.117229 1.133757 1.299722 1.228790 1.305033 1.227546 1.244629 1.268873 1.736002 1.475080 1.442099 1.477394 1.568812 1.336713 1.389210 1.401705 1.281326 1.440907 1.375127 1.430509 1.224235 1.477310 1.612247 1.231923 1.309233 1.335068 1.822612 1.644188 1.367484 1.504635 1.547180 1.429163 1.367635 1.500910 1.371168 1.717716 1.443589 1.946966 1.790193 1.899493 1.924921 1.428085 2.231991 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0.04223 -0.15181 0.04618 0.15278 -0.07728 -0.47010 -0.12012 0.26810 0.11117 -0.27662 -0.78670 0.43703 -0.41738 -0.34632 0.21245 0.56859 0.08952 0.20401 -0.27993 0.02127 -0.75667 -1.12486 -0.66231 -0.12150 -0.06042 0.23485 -0.48169 0.06015 -0.39939 0.06121 0.15370 -1.23192 -0.08377 -0.78445 1.28826 -0.75727 -1.04561 0.38424 -0.61751 -0.50843 0.35144 0.29205 -0.35327 -0.03503 0.72284 -0.95434 0.86707 -0.65855 -0.01195 0.04397 -0.07661 -0.17083 0.05363 -0.31232 -0.19865 -0.03491 0.01218 -0.11543 -0.04113 -0.00092 -0.00255 -0.01460 -0.00243 0.00703 0.01931 0.03667 0.00634 0.05161 -0.00260 -0.01178 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 C 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 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 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 C 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 1.21380 0.78475 1.16644 1.13620 1.35707 0.37337 0.34894 0.55921 0.02284 0.01828 0.02255 1.13236 0.85943 0.94490 0.92541 1.04087 1.24481 1.14794 0.26321 0.47483 0.41668 1.13232 0.85936 0.94174 0.91242 1.15594 0.96963 1.30649 0.37663 0.15190 0.47677 1.17431 0.81394 0.72056 0.64028 0.84538 0.91305 0.87114 0.00436 0.15245 0.05267 1.17446 0.81403 0.74021 0.56900 0.86621 0.90311 0.76443 0.05972 0.16874 0.06143 1.17429 0.81420 0.72095 0.65066 0.86619 0.91858 0.87422 0.08308 0.19315 0.16029 1.17428 0.81418 0.72477 0.62080 0.86292 0.90687 0.89702 0.09791 0.18769 0.13964 1.17430 0.81424 0.72259 0.62953 0.86081 0.90744 0.88502 0.07873 0.19237 0.13491 1.17430 0.81429 0.72251 0.62496 0.89739 0.90526 0.85115 0.15869 0.18579 0.05790 1.17438 0.81386 0.74975 0.44125 0.91724 0.89011 0.77957 -0.09739 -0.24754 0.24310 1.17444 0.81378 0.76908 0.37074 0.86219 0.84976 0.82032 -0.01061 -0.06102 0.20214 1.17438 0.81394 0.75323 0.55349 0.90069 0.94541 0.77180 0.00795 0.22036 0.22903 1.17430 0.81406 0.74587 0.53961 0.90026 0.93653 0.80313 0.01192 0.14785 0.28425 1.17450 0.81400 0.74277 0.68133 0.85632 0.84037 0.83705 0.01513 0.00162 0.27157 1.17438 0.81405 0.75289 0.54669 0.94829 0.89480 0.77286 0.14487 -0.06650 0.21814 1.17435 0.81430 0.74797 0.69114 0.96593 0.70623 0.96282 0.22223 0.07157 0.18502 0.51413 0.27798 0.51551 0.26097 0.51436 0.27742 0.51162 0.25531 0.51303 0.26853 0.51135 0.28139 0.51351 0.29290 0.51465 0.28491 0.51340 0.29258 0.51499 0.28322 0.48812 0.17352 0.51253 0.22374 0.51468 0.24159 0.51245 0.23875 0.51133 0.26345 0.51137 0.26353 0.51272 0.24019 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 Br O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.003464 -0.450435 -0.283205 -0.188128 -0.121337 -0.455613 -0.426081 -0.399944 -0.392232 0.335662 0.209175 -0.370276 -0.357775 -0.234641 -0.200458 -0.541551 0.207896 0.223521 0.208225 0.233073 0.218446 0.207257 0.193599 0.200443 0.194022 0.201797 0.338365 0.263736 0.243731 0.248799 0.225213 0.225092 0.247090 0.00000 7.51745860e-02 -1.75038072e+00 -4.58239694e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1911 -4.4490 -1.1647 4.6029 -107.6678 -94.9168 -112.4082 6.7986 -5.8003 -5.1893 -2.6702 10.0808 -7.4106 6.7986 -5.8003 -5.1893 112.5641 -107.0948 -2.8264 24.6312 -46.4285 2.1481 26.6481 -29.8633 0.1289 -5.8202 -4463.8333 -1479.8953 -665.0565 336.3605 -14.9132 266.8510 -5.2369 -42.9539 5.3234 -1009.6862 -897.1116 -402.9804 -2.9989 -12.3227 70.1440 0 -668.5313616 8.07E-9 2.358E-5 -1.9852529,7.4948501,-5.5095972,5.0545973,-4.3123496,-3.858103 C01 [X(C13H17Br1O2)] 0.0751746 -1.7503807 -0.4582397 @ 0.000023941 -0.000032435 0.000019662 0.000028682 -0.000073535 -0.000081311 0.000004471 -0.000015445 0.000022147 -0.000020916 0.000022434 -0.000018615 -0.000048954 0.000058633 0.000114282 0.000022767 0.000018142 -0.000003951 0.000013351 -0.000000096 -0.000066882 -0.000018052 -0.000010179 0.000027403 -0.000026799 0.000004858 -0.000004377 0.000036934 -0.000031941 0.000003535 -0.000032198 0.000018191 -0.000013928 -0.000011802 -0.000022212 0.000017915 -0.000017173 0.000028872 0.000007255 0.000000060 0.000008679 0.000011084 0.000013088 -0.000013872 0.000010358 0.000007827 0.000003126 -0.000017290 -0.000003569 -0.000018043 0.000011959 0.000007632 -0.000007730 -0.000019386 -0.000012681 0.000003390 -0.000006264 -0.000010473 -0.000006865 0.000004315 0.000002446 -0.000006413 0.000005058 -0.000002228 0.000006560 0.000005796 -0.000003262 0.000012092 -0.000007763 -0.000011204 0.000008631 -0.000016756 0.000007699 0.000002478 -0.000007432 -0.000003230 0.000011875 -0.000001899 0.000027817 0.000018275 -0.000004892 -0.000002319 0.000013856 0.000000573 0.000000185 0.000008574 0.000003407 -0.000003469 -0.000009759 0.000012901 0.000003882 0.000003250 -0.000004572 0.000016500 -0.000002209 0.000003912 0.000011047 -0.000001182 -0.000006243 268.0418999999998 AuxInfo=1/0/N:16,8,9,6,7,15,13,12,14,4,10,5,11,1,2,3/CRV:6.3,7.3,8.3,9.3,11.3,13.3/rA:33BrOOCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s5;s6;s7s8;s4;s3s10;s10;s11;s1s12;s13s14;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s12;s13;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000263369 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H17BrO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 268.0418999999998 0 1 AuxInfo=1/0/N:16,8,9,6,7,15,13,12,14,4,10,5,11,1,2,3/CRV:6.3,7.3,8.3,9.3,11.3,13.3/rA:33BrOOCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s5;s6;s7s8;s4;s3s10;s10;s11;s1s12;s13s14;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s12;s13;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4823.inp" -scrdir="/scratch/" chk=000263369-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000263369 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 79 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 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 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 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000457 0.000108 0.032105 0.008492 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.985254e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1095.2982112159 195 447 195 59 59 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 33 33 33 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 0 268.0418999999998 AuxInfo=1/0/N:16,8,9,6,7,15,13,12,14,4,10,5,11,1,2,3/CRV:6.3,7.3,8.3,9.3,11.3,13.3/rA:33BrOOCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s5;s6;s7s8;s4;s3s10;s10;s11;s1s12;s13s14;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s12;s13;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.075201 0.000000 6.179691 3.940691 0.000000 5.450528 2.504261 2.896121 0.000000 6.441817 1.476039 3.115587 1.559228 0.000000 6.453876 3.869591 3.094468 1.557955 2.560876 0.000000 7.671045 2.406779 4.380654 2.551921 1.535476 2.983080 0.000000 7.691862 4.308987 4.372046 2.558931 2.984543 1.546253 2.549483 0.000000 8.410491 3.802825 4.518926 2.991873 2.546659 2.553171 1.546611 1.547359 0.000000 4.267486 3.010889 2.410930 1.527991 2.571973 2.573756 3.921570 3.932095 4.435518 0.000000 4.773740 3.743502 1.407241 2.606912 3.247379 3.229881 4.686592 4.683196 5.061752 1.431889 0.000000 2.927229 3.626554 3.697515 2.539354 3.621276 3.638367 4.872895 4.895679 5.524333 1.416302 2.434004 0.000000 4.245728 4.788308 2.478286 3.899476 4.559618 4.538879 6.043994 6.037778 6.476120 2.477699 1.415461 2.812712 0.000000 1.966049 4.693610 4.214070 3.849074 4.827090 4.831357 6.183917 6.197779 6.837041 2.462950 2.807755 1.410383 2.424432 0.000000 2.926409 5.203387 3.761511 4.397756 5.226669 5.214820 6.696915 6.698008 7.259183 2.870606 2.456739 2.451482 1.413456 1.404539 0.000000 7.030388 5.163269 1.465897 4.361389 4.441217 4.411481 5.640527 5.622751 5.684509 3.754092 2.462698 4.896505 2.863694 5.100947 4.277139 0.000000 5.235914 2.682002 3.972432 1.110622 2.144388 2.167639 2.734554 2.760266 3.307499 2.134514 3.473730 2.546929 4.610978 3.956770 4.814093 5.437178 0.000000 6.891505 2.129303 2.431559 2.182122 1.109665 2.824023 2.179262 3.388481 2.824496 2.828372 2.983090 4.087104 4.289557 5.111815 5.212675 3.577577 3.064359 0.000000 6.102470 4.676238 3.604252 2.186311 3.515588 1.107017 3.982809 2.193825 3.515999 2.777754 3.469303 3.542197 4.576644 4.626328 5.074328 4.842872 2.506185 3.829121 0.000000 6.903610 4.220252 2.415113 2.188250 2.838547 1.105569 3.399265 2.183893 2.837569 2.835784 2.970934 4.105365 4.272094 5.118148 5.203677 3.549022 3.084524 2.651211 1.779790 0.000000 8.427328 2.629195 4.890979 3.503452 2.162042 3.987485 1.105755 3.517606 2.201466 4.725331 5.330909 5.691093 6.646394 6.932827 7.361753 5.999141 3.738625 2.492245 5.030974 4.227431 0.000000 7.499468 2.589272 5.160964 2.810146 2.156993 3.387669 1.108330 2.830611 2.190250 4.196987 5.215577 4.869592 6.513531 6.235801 6.960051 6.508832 2.530574 3.081318 4.205480 4.072122 1.780043 0.000000 7.548363 4.485989 5.170554 2.837477 3.398983 2.184338 2.827252 1.109776 2.179703 4.231105 5.234513 4.919229 6.531285 6.276661 6.987041 6.508597 2.581204 4.073095 2.505459 3.097172 3.840884 2.656710 0.000000 8.471286 5.368867 4.880508 3.517795 3.987955 2.184026 3.512228 1.107293 2.192704 4.747871 5.331946 5.734151 6.644012 6.964188 7.372648 5.972076 3.777884 4.211832 2.534119 2.500290 4.365713 3.844868 1.780649 0.000000 8.839043 4.162931 4.143587 3.409583 2.830023 2.832842 2.185225 2.180808 1.109639 4.659016 4.971835 5.912436 6.370102 7.120726 7.332960 5.101112 4.008041 2.655329 3.845891 2.667916 2.519127 3.103601 3.092344 2.500750 0.000000 9.327932 4.588367 5.612776 3.993683 3.502264 3.514973 2.185473 2.193389 1.106751 5.480530 6.163787 6.489845 7.576994 7.838151 8.327545 6.736122 4.121232 3.831475 4.360650 3.848365 2.541846 2.514703 2.500373 2.540977 1.779175 0.000000 5.358007 0.992082 3.615777 2.650359 2.022803 4.118802 3.278182 4.860096 4.544109 2.605199 3.187505 3.084757 4.033599 3.949526 4.371308 4.760853 2.931987 2.412969 4.802919 4.379564 3.550894 3.495576 5.079074 5.891689 4.805351 5.424508 0.000000 3.019652 3.695108 4.573492 2.712460 3.801404 3.835276 4.807750 4.844158 5.517057 2.166496 3.427167 1.094425 3.907115 2.175479 3.439052 5.867660 2.247262 4.513660 3.689276 4.544494 5.670209 4.557410 4.622641 5.733190 6.094254 6.367534 3.343645 0.000000 5.087049 5.574808 2.750848 4.792119 5.305932 5.277306 6.776356 6.762830 7.129597 3.472400 2.188746 3.906113 1.093489 3.408913 2.160787 2.534081 5.598985 4.842352 5.345902 4.815610 7.293295 7.355845 7.365465 7.278088 6.872247 8.236201 4.818553 5.000479 0.000000 3.038367 6.187680 4.653157 5.491078 6.288524 6.273193 7.772756 7.770863 8.342961 3.964014 3.447377 3.445660 2.179766 2.179743 1.093412 4.921177 5.882593 6.230069 6.077497 6.216871 8.407175 8.033043 8.057365 8.413668 8.385370 9.415598 5.306015 4.345643 2.486553 0.000000 7.008334 6.018281 2.133980 4.879144 5.245169 4.749470 6.442364 6.053653 6.350536 4.122463 2.788338 5.123050 2.854093 5.150382 4.197763 1.107088 5.910823 4.485116 4.947205 3.880408 6.911279 7.256306 6.916046 6.283223 5.797732 7.401850 5.570266 6.131945 2.334478 4.709261 0.000000 6.998263 5.223580 2.134401 4.889628 4.794087 5.224973 6.089203 6.438289 6.364874 4.123266 2.788193 5.116944 2.849701 5.142453 4.190956 1.107107 5.918511 3.923643 5.696459 4.464856 6.326997 6.934595 7.272232 6.895662 5.809587 7.416005 4.688567 6.124893 2.331031 4.701978 1.810540 0.000000 8.037130 5.474998 2.047952 4.743770 4.609071 4.582142 5.584226 5.565583 5.454355 4.458545 3.335664 5.725531 3.936116 6.085507 5.346617 1.099798 5.853061 3.616465 5.140835 3.591466 5.830028 6.559584 6.554853 5.798313 4.693516 6.429106 5.241213 6.621277 3.627723 6.018719 1.804453 1.804039 0.000000 C13H17BrO2 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 0 268.0418999999998 AuxInfo=1/0/N:16,8,9,6,7,15,13,12,14,4,10,5,11,1,2,3/CRV:6.3,7.3,8.3,9.3,11.3,13.3/rA:33BrOOCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s5;s6;s7s8;s4;s3s10;s10;s11;s1s12;s13s14;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s12;s13;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6391978 0.2004686 0.1730566 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= 8385 NPrTT= 41700 LenC2= 7924 LenP2D= 26307. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 195 RedAO= T EigKep= 5.65D-04 NBF= 195 NBsUse= 195 1.00D-06 EigRej= -1.00D+00 NBFU= 195 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= 192 192 192 192 192 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -668.252118434663 -668.324028129159 -0.071909694496 -668.521546077889 -0.197517948730 -668.521933590489 -0.000387512600 -668.530561529661 -0.008627939172 -668.531320491002 -0.000758961341 -668.531361673295 -0.000041182293 -668.531365132915 -0.000003459619 -668.531365406999 -0.000000274084 -668.531365466515 -0.000000059516 -668.531365471387 -0.000000004872 -668.531365472185 -0.000000000798 -668.531365472232 -0.000000000048 -668.531365472259 -0.000000000026 -668.531365472 14 6.562903899673e+02 -3.742492378372e+03 1.322372411716e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=186505630. IVT= 135355 IEndB= 135355 NGot= 402653184 MDV= 219912225 LenX= 219912225 LenY= 219873759 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= 19110 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652655 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=186380153. 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= 19110 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 101 vectors produced by pass 0 Test12= 8.02D-15 1.00D-09 XBig12= 3.37D+02 8.09D+00. AX will form 101 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.02D-15 1.00D-09 XBig12= 1.01D+02 1.78D+00. 99 vectors produced by pass 2 Test12= 8.02D-15 1.00D-09 XBig12= 5.32D-01 9.37D-02. 99 vectors produced by pass 3 Test12= 8.02D-15 1.00D-09 XBig12= 4.34D-04 1.90D-03. 58 vectors produced by pass 4 Test12= 8.02D-15 1.00D-09 XBig12= 3.82D-08 2.83D-05. 4 vectors produced by pass 5 Test12= 8.02D-15 1.00D-09 XBig12= 2.81D-12 1.86D-07. 2 vectors produced by pass 6 Test12= 8.02D-15 1.00D-09 XBig12= 1.45D-15 4.23D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 462 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 220.447 -10.787 162.573 3.595 2.915 104.771 358.632 -32.105 299.525 5.006 6.402 163.595 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2222S Tue Mar 6 15:34:12 2018 -18.80750 -18.74423 -9.97957 -9.96465 -9.96135 -9.93644 -9.92880 -9.92692 -9.92420 -9.92239 -9.90709 -9.88827 -9.88819 -9.88802 -9.88197 -0.98275 -0.91191 -0.80439 -0.75770 -0.74282 -0.70918 -0.68654 -0.66248 -0.65548 -0.63717 -0.57467 -0.55619 -0.53658 -0.52437 -0.49658 -0.48868 -0.45206 -0.43775 -0.43148 -0.42644 -0.41641 -0.40808 -0.39294 -0.38819 -0.38211 -0.37351 -0.35987 -0.34845 -0.33542 -0.33209 -0.33048 -0.31314 -0.30723 -0.30174 -0.29073 -0.28336 -0.27423 -0.26799 -0.25668 -0.25483 -0.25078 -0.23735 -0.20838 -0.19743 -0.05457 -0.04655 -0.04363 0.02554 0.04114 0.04523 0.05305 0.06635 0.07645 0.08733 0.09291 0.10354 0.10817 0.11552 0.12921 0.13340 0.13675 0.13967 0.14071 0.15081 0.15653 0.16687 0.17318 0.17802 0.18281 0.18567 0.18773 0.19384 0.20477 0.21167 0.21276 0.22254 0.22967 0.23356 0.23504 0.25000 0.26382 0.26673 0.27770 0.28979 0.29348 0.29782 0.30989 0.31215 0.31826 0.32653 0.33868 0.34793 0.34995 0.36546 0.36996 0.37419 0.37640 0.38206 0.39016 0.40113 0.40809 0.41320 0.42447 0.43224 0.43932 0.44049 0.45262 0.46082 0.46185 0.46983 0.48331 0.50230 0.51178 0.53195 0.54419 0.55155 0.56973 0.58765 0.59666 0.61672 0.64669 0.65228 0.69191 0.69678 0.72725 0.75204 0.78027 0.79483 0.82761 0.83628 0.85737 0.86247 0.89521 0.91476 0.92678 0.95340 0.95631 0.96915 0.98377 1.00312 1.00874 1.02876 1.04733 1.05298 1.07806 1.10808 1.11155 1.11879 1.13322 1.15440 1.16812 1.18199 1.18829 1.21232 1.23531 1.26676 1.29472 1.34754 1.40598 1.41887 1.44022 1.53265 1.76540 1.78938 7.62410 22.30634 22.49151 22.50388 22.53993 22.57387 22.59273 22.63447 22.66268 22.67742 22.68780 22.69238 22.72051 22.77706 41.55064 41.55795 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 Br O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.003477 -0.450421 -0.283264 -0.188169 -0.121185 -0.455679 -0.426362 -0.399870 -0.392166 0.335241 0.209574 -0.370164 -0.357835 -0.234595 -0.200436 -0.541624 0.207891 0.223520 0.208208 0.233092 0.218465 0.207318 0.193612 0.200460 0.194020 0.201778 0.338366 0.263698 0.243773 0.248789 0.225232 0.225083 0.247127 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 Br O O C C C C C C C C C C C C C -0.003477 -0.112055 -0.283264 0.019722 0.102335 -0.014380 -0.000579 -0.005797 0.003631 0.335241 0.209574 -0.106466 -0.114062 -0.234595 0.048353 0.155818 0.00000 -5.45784537e-01 1.63972327e+00 -5.40693406e-01 2.20446639e+02 -1.07873606e+01 1.62572881e+02 3.59546225e+00 2.91476483e+00 1.04771231e+02 -15.6015 -2.3705 -0.0002 0.0001 0.0005 10.8882 35.0211 58.8790 72.7656 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.9338 58.4611 72.6927 86.0978 120.9953 137.2422 149.2876 191.0999 207.6983 229.3515 249.4241 274.1116 305.8088 315.5331 328.4470 347.6248 371.9990 387.2202 412.4329 449.3536 483.0415 515.7541 533.4217 575.7050 597.9058 640.1504 727.7526 731.9291 781.4432 804.8084 830.7101 839.2325 870.4815 891.4468 898.9852 930.6006 946.6987 953.3230 981.1321 1011.8188 1037.9674 1053.3450 1078.9386 1097.0191 1106.1262 1111.5444 1116.4190 1129.9419 1151.3744 1188.3221 1196.5758 1222.8756 1225.0576 1232.5284 1256.4182 1264.4251 1284.2914 1301.2379 1317.8027 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