Gaussian 09 GINC-KIMIK2031 CBGUSER 000249211 EM64L-G09RevD.01 3-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 180.11589999999995 0 1 AuxInfo=1/0/N:10,14,9,7,8,5,12,4,13,6,11,3,2,1/CRV:9.3,11.3,12.1,13.1/rA:32OO1O1CCCCCCCC3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s6;s7s8;s4;s1s2;s11;s3s12;s13;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15493.inp" -scrdir="/scratch/" chk=000249211.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 000249211 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 12 12 12 13 14 14 14 6 11 11 13 5 7 10 15 6 16 17 8 18 9 19 20 9 21 22 23 24 25 26 27 12 13 28 29 14 30 31 32 1.4833 1.3662 1.211 1.2069 1.5425 1.5427 1.5313 1.1186 1.528 1.1058 1.1084 1.5296 1.1109 1.5342 1.1056 1.1066 1.5333 1.1076 1.1075 1.1068 1.1078 1.0957 1.0958 1.0958 1.4972 1.5286 1.1128 1.1189 1.4909 1.1 1.1087 1.0975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 5 5 5 7 7 10 4 4 4 6 6 16 1 1 1 5 5 8 4 4 4 9 9 19 6 6 6 9 9 21 7 7 7 8 8 23 4 4 4 25 25 26 1 1 2 11 11 11 13 13 28 3 3 12 13 13 13 30 30 31 1 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 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 11 7 10 15 10 15 15 6 16 17 16 17 17 5 8 18 8 18 18 9 19 20 19 20 20 9 21 22 21 22 22 8 23 24 23 24 24 25 26 27 26 27 27 2 12 12 13 28 29 28 29 29 12 14 14 30 31 32 31 32 32 118.4292 110.3072 110.3472 108.3898 110.7838 108.4642 108.4749 110.2045 110.6973 110.5254 110.2373 109.6961 105.3795 102.4843 107.4717 107.6548 113.5077 112.8418 112.1055 111.3073 109.8556 109.869 109.8943 109.8597 105.9133 110.0428 109.7398 109.9918 110.3588 110.5516 106.0845 111.4831 109.8774 110.016 109.6115 109.8686 105.8277 111.3496 111.9509 111.4387 107.3182 107.2635 107.2659 122.4182 108.4795 129.0999 114.2321 109.3332 109.9962 109.4194 109.0983 104.2905 119.5369 123.9742 116.4652 111.5959 111.5099 112.2282 107.42 107.5633 106.2213 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 6 6 7 7 7 10 10 10 15 15 15 5 5 5 10 10 10 15 15 15 5 5 5 7 7 7 15 15 15 4 4 4 16 16 16 17 17 17 1 1 1 5 5 5 18 18 18 4 4 4 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 1 1 1 2 2 2 11 11 28 28 29 29 3 3 3 12 12 12 1 1 1 1 1 4 4 4 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 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 6 6 6 11 11 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 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 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 5 8 18 2 12 6 16 17 6 16 17 6 16 17 9 19 20 9 19 20 9 19 20 25 26 27 25 26 27 25 26 27 1 8 18 1 8 18 1 8 18 9 21 22 9 21 22 9 21 22 8 23 24 8 23 24 8 23 24 7 23 24 7 23 24 7 23 24 13 28 29 13 28 29 3 14 3 14 3 14 30 31 32 30 31 32 -155.5485 84.5851 -36.3584 -0.0477 -179.531 55.3747 177.5874 -66.0419 178.111 -59.6763 56.6944 -63.239 58.9737 175.3444 -56.7741 -178.7245 65.1419 -179.2543 58.7953 -57.3383 61.7942 -60.1563 -176.2898 178.3022 -61.5568 58.5791 -59.2409 60.9001 -178.964 59.7042 179.8452 -60.0189 -171.25 -55.6782 73.2621 66.2662 -178.1619 -49.2216 -49.3411 66.2308 -164.8289 167.4625 45.8376 -70.5073 54.8778 -66.7471 176.908 -74.4369 163.9382 47.5932 56.7177 178.443 -65.4291 178.6458 -59.629 56.499 -65.2036 56.5216 172.6496 -54.4947 -176.3739 67.7371 66.7607 -55.1185 -171.0075 -176.1923 61.9286 -53.9604 -149.1648 87.8578 -26.0986 31.3972 -91.5802 154.4634 126.3368 -55.3646 -110.7326 67.566 2.7855 -178.916 -7.7751 -127.9133 113.0464 174.0099 53.8718 -65.1685 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 189 192 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= 7260 NPrTT= 36394 LenC2= 6560 LenP2D= 21718. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.79D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.00164 0.00347 0.00350 0.00460 0.00495 0.00558 0.00766 0.01751 0.01906 0.02307 0.02736 0.03603 0.03723 0.03943 0.04305 0.04490 0.04597 0.04745 0.04789 0.04875 0.05084 0.05457 0.05476 0.05533 0.05614 0.06014 0.06344 0.06427 0.07083 0.07274 0.07674 0.07754 0.07950 0.08104 0.08178 0.08786 0.09053 0.09444 0.12026 0.13423 0.14009 0.14469 0.15421 0.15656 0.15999 0.16013 0.16048 0.16380 0.16785 0.18388 0.20478 0.22314 0.24104 0.24966 0.25141 0.26338 0.26986 0.27202 0.27783 0.27981 0.28617 0.29207 0.29400 0.29846 0.30092 0.31696 0.31789 0.32361 0.32534 0.32656 0.32792 0.32839 0.32849 0.32898 0.32941 0.32960 0.33059 0.33078 0.33438 0.33684 0.33960 0.34146 0.34157 0.34513 0.35629 0.37816 0.51699 0.84120 0.99436 RFO step: Lambda=-6.30331857D-09. 1 2 0.00095778 0.00000050 0.00000031 0.00000002 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 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 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 2.85582 2.62277 2.37350 2.37477 2.93564 2.93094 2.91711 2.10196 2.89731 2.09037 2.09488 2.90528 2.09292 2.92352 2.09288 2.09864 2.92728 2.09388 2.08762 2.09052 2.09634 2.08993 2.09219 2.08986 2.88536 2.92474 2.09289 2.07784 2.86642 2.07956 2.08885 2.09343 2.03971 1.92423 1.93531 1.88346 1.95014 1.87909 1.88915 1.93337 1.92832 1.90856 1.91711 1.90267 1.87262 1.85604 1.91229 1.87006 1.96245 1.94286 1.91678 1.95371 1.91309 1.89850 1.92218 1.90995 1.86409 1.91657 1.89740 1.91910 1.91520 1.92921 1.88584 1.94308 1.92738 1.90972 1.91158 1.90859 1.86164 1.94025 1.93294 1.94463 1.88025 1.88267 1.88047 2.16427 1.92731 2.19159 1.96590 1.87038 1.91587 1.89168 1.90672 1.91243 2.09481 2.14977 2.03853 1.92728 1.91799 1.91417 1.93658 1.90493 1.86167 -2.72712 1.43091 -0.64774 0.02661 -3.11955 0.96157 3.09009 -1.13579 3.13066 -1.02401 1.03330 -1.08628 1.04224 3.09954 -0.95651 -3.09471 1.15618 -3.11703 1.02796 -1.00434 1.09405 -1.04415 -3.07645 3.11747 -1.07601 1.01687 -1.01145 1.07825 -3.11205 1.05467 -3.13881 -1.04593 -3.09337 -1.00047 1.15871 1.05474 -3.13555 -0.97637 -0.99249 1.10040 -3.02360 3.05222 0.95675 -1.10452 0.99225 -1.10322 3.11870 -1.18137 3.00634 0.94507 0.96816 3.09562 -1.14352 3.10117 -1.05456 0.98949 -1.13789 0.98957 3.03362 -0.96397 -3.10056 1.14837 1.12064 -1.01595 -3.05020 -3.08436 1.06223 -0.97202 -2.20964 1.99469 -0.08091 0.92729 -1.15156 3.05603 1.95658 -1.19836 -2.26019 0.86805 -0.17731 2.95093 -0.14348 -2.28549 1.95647 3.01192 0.86991 -1.17132 0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 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0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00106 0.00120 0.00106 0.00101 0.00115 0.00101 0.00041 0.00035 0.00035 0.00029 0.00037 0.00031 -0.00072 -0.00089 -0.00084 -0.00066 -0.00082 -0.00077 0.00008 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00004 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00004 -0.00001 0.00000 -0.00001 0.00003 0.00004 -0.00003 -0.00002 0.00001 0.00001 0.00002 0.00002 0.00001 -0.00004 -0.00002 0.00001 0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00003 -0.00003 -0.00001 -0.00002 0.00002 -0.00001 0.00003 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00004 0.00040 0.00045 0.00041 0.00009 0.00013 0.00005 0.00006 0.00005 0.00003 0.00003 0.00002 0.00006 0.00006 0.00005 -0.00006 -0.00003 -0.00005 -0.00005 -0.00002 -0.00004 -0.00004 -0.00002 -0.00003 -0.00003 -0.00002 -0.00002 -0.00004 -0.00003 -0.00004 -0.00006 -0.00005 -0.00005 0.00004 -0.00001 0.00005 0.00004 -0.00001 0.00005 0.00004 -0.00001 0.00005 -0.00006 -0.00005 -0.00003 0.00001 0.00001 0.00004 -0.00005 -0.00005 -0.00002 0.00003 0.00003 0.00002 -0.00001 -0.00002 -0.00003 0.00002 0.00002 0.00001 -0.00002 0.00000 -0.00002 -0.00005 -0.00003 -0.00005 -0.00003 -0.00001 -0.00002 -0.00013 -0.00016 -0.00014 -0.00008 -0.00011 -0.00009 -0.00020 -0.00024 -0.00017 -0.00021 -0.00018 -0.00022 -0.00002 -0.00001 -0.00004 0.00002 0.00003 0.00000 0.00012 0.00004 0.00002 -0.00002 -0.00005 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00006 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00008 0.00004 0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00002 0.00000 0.00004 -0.00001 -0.00004 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00002 -0.00001 -0.00002 -0.00008 -0.00001 -0.00003 0.00004 0.00009 -0.00005 -0.00002 0.00002 0.00001 0.00002 0.00002 0.00006 -0.00008 -0.00002 0.00001 0.00003 -0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00004 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00003 0.00002 0.00002 -0.00011 -0.00003 0.00008 0.00001 0.00003 -0.00004 0.00001 0.00003 -0.00010 0.00010 -0.00006 0.00001 0.00047 0.00055 0.00050 0.00009 0.00008 0.00006 0.00007 0.00007 0.00007 0.00008 0.00008 0.00008 0.00009 0.00009 -0.00007 -0.00004 -0.00007 -0.00008 -0.00005 -0.00008 -0.00004 0.00000 -0.00003 -0.00009 -0.00008 -0.00009 -0.00007 -0.00006 -0.00007 -0.00013 -0.00012 -0.00013 0.00017 0.00005 0.00018 0.00017 0.00004 0.00017 0.00019 0.00007 0.00020 -0.00015 -0.00016 -0.00008 -0.00006 -0.00007 0.00001 -0.00016 -0.00017 -0.00010 0.00001 0.00000 -0.00001 -0.00004 -0.00005 -0.00006 0.00001 0.00000 -0.00002 0.00001 0.00002 0.00000 -0.00003 -0.00002 -0.00005 -0.00002 -0.00002 -0.00004 0.00093 0.00105 0.00093 0.00093 0.00104 0.00093 0.00021 0.00011 0.00018 0.00008 0.00019 0.00009 -0.00074 -0.00090 -0.00087 -0.00064 -0.00079 -0.00077 2.85594 2.62281 2.37352 2.37474 2.93559 2.93094 2.91712 2.10197 2.89730 2.09036 2.09489 2.90528 2.09290 2.92353 2.09287 2.09864 2.92722 2.09389 2.08762 2.09051 2.09634 2.08992 2.09219 2.08985 2.88528 2.92478 2.09289 2.07783 2.86643 2.07954 2.08885 2.09345 2.03970 1.92424 1.93531 1.88350 1.95013 1.87905 1.88914 1.93337 1.92833 1.90859 1.91712 1.90265 1.87260 1.85602 1.91222 1.87004 1.96243 1.94290 1.91687 1.95366 1.91307 1.89852 1.92219 1.90997 1.86411 1.91664 1.89732 1.91908 1.91521 1.92925 1.88582 1.94308 1.92737 1.90969 1.91158 1.90862 1.86164 1.94025 1.93294 1.94461 1.88026 1.88268 1.88048 2.16426 1.92733 2.19158 1.96592 1.87041 1.91589 1.89157 1.90669 1.91250 2.09482 2.14980 2.03849 1.92729 1.91802 1.91408 1.93668 1.90487 1.86168 -2.72665 1.43146 -0.64724 0.02669 -3.11947 0.96164 3.09017 -1.13572 3.13072 -1.02393 1.03337 -1.08620 1.04233 3.09963 -0.95658 -3.09474 1.15611 -3.11711 1.02791 -1.00442 1.09401 -1.04416 -3.07649 3.11738 -1.07609 1.01678 -1.01152 1.07819 -3.11213 1.05454 -3.13893 -1.04606 -3.09319 -1.00042 1.15889 1.05491 -3.13550 -0.97619 -0.99230 1.10047 -3.02340 3.05207 0.95659 -1.10461 0.99219 -1.10328 3.11870 -1.18154 3.00617 0.94498 0.96817 3.09562 -1.14354 3.10113 -1.05460 0.98943 -1.13788 0.98957 3.03360 -0.96395 -3.10054 1.14837 1.12061 -1.01597 -3.05025 -3.08439 1.06221 -0.97206 -2.20871 1.99574 -0.07998 0.92822 -1.15051 3.05695 1.95680 -1.19825 -2.26001 0.86813 -0.17712 2.95102 -0.14422 -2.28638 1.95559 3.01128 0.86912 -1.17209 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000004 0.004767 0.000958 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.832990e-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 1 1 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 12 12 12 13 14 14 14 6 11 11 13 5 7 10 15 6 16 17 8 18 9 19 20 9 21 22 23 24 25 26 27 12 13 28 29 14 30 31 32 1.5112 1.3879 1.256 1.2567 1.5535 1.551 1.5437 1.1123 1.5332 1.1062 1.1086 1.5374 1.1075 1.5471 1.1075 1.1106 1.5491 1.108 1.1047 1.1063 1.1093 1.1059 1.1071 1.1059 1.5269 1.5477 1.1075 1.0995 1.5168 1.1005 1.1054 1.1078 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 5 5 5 7 7 10 4 4 4 6 6 16 1 1 1 5 5 8 4 4 4 9 9 19 6 6 6 9 9 21 7 7 7 8 8 23 4 4 4 25 25 26 1 1 2 11 11 11 13 13 28 3 3 12 13 13 13 30 30 31 1 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 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 11 7 10 15 10 15 15 6 16 17 16 17 17 5 8 18 8 18 18 9 19 20 19 20 20 9 21 22 21 22 22 8 23 24 23 24 24 25 26 27 26 27 27 2 12 12 13 28 29 28 29 29 12 14 14 30 31 32 31 32 32 116.8669 110.25 110.8851 107.9142 111.7347 107.6641 108.2402 110.7738 110.4848 109.3525 109.8425 109.0147 107.293 106.3433 109.5664 107.1464 112.4404 111.3177 109.8233 111.9393 109.6118 108.7758 110.1328 109.4321 106.8045 109.8116 108.7128 109.9566 109.7327 110.5359 108.0505 111.3305 110.4305 109.4188 109.5257 109.3539 106.6641 111.1681 110.7494 111.4193 107.7305 107.8691 107.7432 124.0038 110.4269 125.5688 112.6375 107.1652 109.7712 108.3853 109.2473 109.5739 120.0237 123.1726 116.799 110.4253 109.8928 109.6741 110.9579 109.1446 106.6659 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 6 6 7 7 7 10 10 10 15 15 15 5 5 5 10 10 10 15 15 15 5 5 5 7 7 7 15 15 15 4 4 4 16 16 16 17 17 17 1 1 1 5 5 5 18 18 18 4 4 4 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 1 1 1 2 2 2 11 11 28 28 29 29 3 3 3 12 12 1 1 1 1 1 4 4 4 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 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 6 6 6 11 11 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 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 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 5 8 18 2 12 6 16 17 6 16 17 6 16 17 9 19 20 9 19 20 9 19 20 25 26 27 25 26 27 25 26 27 1 8 18 1 8 18 1 8 18 9 21 22 9 21 22 9 21 22 8 23 24 8 23 24 8 23 24 7 23 24 7 23 24 7 23 24 13 28 29 13 28 29 3 14 3 14 3 14 30 31 32 30 31 -156.2523 81.9851 -37.1126 1.5246 -178.7373 55.094 177.0494 -65.076 179.3734 -58.6712 59.2035 -62.2392 59.7162 177.5908 -54.8037 -177.3136 66.2443 -178.5924 58.8977 -57.5445 62.6843 -59.8256 -176.2678 178.6179 -61.6509 58.2623 -57.952 61.7792 -178.3076 60.4282 -179.8406 -59.9274 -177.2369 -57.3228 66.3892 60.4323 -179.6536 -55.9416 -56.8656 63.0485 -173.2395 174.8792 54.8177 -63.2845 56.8519 -63.2096 178.6882 -67.6877 172.2508 54.1486 55.4713 177.3657 -65.519 177.6839 -60.4216 56.6937 -65.1962 56.6982 173.8135 -55.2312 -177.6489 65.797 64.2081 -58.2096 -174.7637 -176.7211 60.8612 -55.6928 -126.6033 114.2874 -4.6357 53.1299 -65.9795 175.0974 112.104 -68.6609 -129.4996 49.7355 -10.1593 169.0758 -8.2209 -130.9489 112.0972 172.5704 49.8424 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 180.11589999999995 AuxInfo=1/0/N:10,14,9,7,8,5,12,4,13,6,11,3,2,1/CRV:9.3,11.3,12.1,13.1/rA:32OO1O1CCCCCCCC3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s6;s7s8;s4;s1s2;s11;s3s12;s13;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.259884 0.000000 4.380637 4.030598 0.000000 3.742757 5.189773 7.870129 0.000000 2.348409 4.120520 6.392417 1.542510 0.000000 1.483316 2.736202 5.696562 2.518391 1.528028 0.000000 4.194958 5.487675 8.555112 1.542698 2.531989 2.929381 0.000000 2.429438 3.258800 6.608181 2.984418 2.557137 1.529568 2.535320 0.000000 3.782560 4.536445 8.038231 2.540424 2.969124 2.509618 1.534203 1.533309 0.000000 4.862688 6.545965 8.767087 1.531318 2.523271 3.873938 2.530096 4.395835 3.895303 0.000000 1.366238 1.210998 3.487553 4.913738 3.606154 2.448758 5.299164 3.156723 4.588090 6.125867 0.000000 2.324892 2.448530 2.369029 6.054316 4.604745 3.729582 6.477060 4.389781 5.883643 7.092393 1.497247 0.000000 3.642219 2.988757 1.206905 7.267814 5.839045 4.922645 7.794374 5.668458 7.125282 8.315048 2.541094 1.528617 0.000000 4.404767 2.957212 2.385467 7.925996 6.630066 5.461360 8.302348 5.984744 7.393237 9.134264 3.075142 2.567247 1.490900 0.000000 4.120526 5.146351 8.033673 1.118615 2.172405 2.772001 2.173546 3.355708 2.785600 2.163763 5.096579 6.365333 7.422854 7.955221 0.000000 2.634864 4.301125 6.054056 2.192673 1.105794 2.174076 3.499789 3.508055 3.970991 2.777023 3.752160 4.618328 5.677690 6.579094 2.508333 0.000000 2.480990 4.597017 6.435934 2.192418 1.108363 2.169087 2.834572 2.860937 3.408441 2.751619 3.846142 4.566190 5.932344 6.857375 3.101189 1.761065 0.000000 2.105641 2.431160 5.688572 2.915481 2.210598 1.110866 3.479052 2.202822 2.907726 4.309939 2.572882 3.997795 4.914197 5.273588 2.721943 2.494170 3.105016 0.000000 5.267218 6.419677 9.606292 2.181956 3.493132 3.936796 1.105613 3.491846 2.174987 2.765473 6.330805 7.554123 8.840709 9.294191 2.504648 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AuxInfo=1/0/N:10,14,9,7,8,5,12,4,13,6,11,3,2,1/CRV:9.3,11.3,12.1,13.1/rA:32OO1O1CCCCCCCC3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s6;s7s8;s4;s1s2;s11;s3s12;s13;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.335298 0.000000 4.160994 4.114304 0.000000 3.836361 5.214203 7.561150 0.000000 2.436900 4.208465 6.115077 1.553471 0.000000 1.511234 2.790389 5.472885 2.540368 1.533191 0.000000 4.316272 5.496401 8.374990 1.550985 2.546900 2.953550 0.000000 2.490710 3.295286 6.537966 3.005769 2.552221 1.537405 2.556634 0.000000 3.857834 4.492824 7.900359 2.567478 2.980555 2.525373 1.547059 1.549052 0.000000 4.986279 6.608635 8.439083 1.543668 2.550680 3.908886 2.561573 4.430567 3.939932 0.000000 1.387911 1.256001 3.458966 4.969842 3.692744 2.471010 5.363783 3.189270 4.593799 6.226064 0.000000 2.395169 2.477879 2.433306 6.214961 4.787187 3.808054 6.657854 4.484143 5.972993 7.320204 1.526866 0.000000 3.569895 3.077918 1.256672 7.180111 5.779288 4.863585 7.809037 5.740574 7.139459 8.240042 2.558488 1.547707 0.000000 4.505359 3.155782 2.442542 7.970725 6.710761 5.580101 8.489457 6.291174 7.609629 9.169035 3.221618 2.610195 1.516842 0.000000 4.153555 5.093540 7.619192 1.112308 2.171061 2.777127 2.165581 3.372881 2.805427 2.166797 5.076557 6.426022 7.219461 7.857624 0.000000 2.672762 4.393455 5.655866 2.199919 1.106175 2.173855 3.512886 3.505215 3.985130 2.793616 3.820690 4.768221 5.519570 6.524836 2.509711 0.000000 2.630693 4.746917 6.301441 2.187129 1.108563 2.164972 2.822875 2.814992 3.381814 2.781347 4.010288 4.866824 6.012988 7.084994 3.089848 1.783695 0.000000 2.120687 2.456336 5.456889 2.856211 2.193604 1.107525 3.398782 2.178320 2.828495 4.272489 2.576666 4.044039 4.818469 5.312975 2.638894 2.507347 3.096261 0.000000 5.375740 6.384415 9.384957 2.187511 3.507670 3.955803 1.107503 3.517155 2.190760 2.796564 6.368440 7.710541 8.816861 9.430607 2.491743 4.357070 3.834293 4.222732 0.000000 4.496791 5.976191 8.597065 2.178916 2.824633 3.374865 1.110552 2.839249 2.184009 2.773848 5.654821 6.791829 8.063730 8.863046 3.081756 3.836732 2.647433 4.083737 1.780747 0.000000 2.676222 3.931374 6.717702 3.404527 2.812486 2.164347 2.834831 1.108033 2.187767 4.607485 3.533018 4.554647 5.968947 6.672273 4.049152 3.811513 2.620784 3.082170 3.846790 2.666958 0.000000 2.763258 2.771114 6.417245 4.003835 3.503874 2.177930 3.517146 1.104720 2.195581 5.480343 2.959571 4.249554 5.458952 5.777770 4.186805 4.333445 3.817638 2.478059 4.360016 3.851724 1.790729 0.000000 4.663085 5.160516 8.702524 3.526726 3.981512 3.485075 2.193631 2.183773 1.106254 4.748302 5.306682 6.618296 7.862845 8.262316 3.818344 5.029579 4.201632 3.832175 2.539346 2.506328 2.507294 2.534961 0.000000 4.212849 4.374395 7.999708 2.853723 3.401820 2.808726 2.182932 2.183841 1.109336 4.276090 4.739556 6.222375 7.214540 7.518257 2.638207 4.229442 4.072364 2.659538 2.501530 3.097239 3.099213 2.500909 1.777147 0.000000 5.941707 7.388282 9.453970 2.199769 3.520969 4.731793 2.810623 5.067881 4.260488 1.105942 7.128724 8.303736 9.216376 10.067187 2.520673 3.808088 3.805025 4.978477 2.590511 3.110994 5.305553 6.080659 4.942299 4.479582 0.000000 5.125490 6.999583 8.622777 2.195370 2.819589 4.230901 2.835184 4.610382 4.259473 1.107142 6.459980 7.416959 8.451179 9.489169 3.097151 3.167068 2.593805 4.829185 3.179461 2.591336 4.517621 5.709519 4.936014 4.833038 1.787358 0.000000 5.135586 6.762751 8.144854 2.202910 2.801990 4.230078 3.529971 5.064016 4.762902 1.105906 6.336040 7.340288 8.094171 9.070140 2.521138 2.589313 3.126900 4.472998 3.807065 3.800553 5.297083 6.071512 5.670495 4.979887 1.787937 1.787474 0.000000 3.067634 2.821708 3.181638 6.862601 5.496109 4.387099 7.087247 4.719960 6.244503 8.037068 2.134484 1.107507 2.168695 2.785569 7.117097 5.641565 5.492063 4.677892 8.136338 7.156115 4.686378 4.298132 6.728890 6.541673 8.991407 8.076749 8.169558 0.000000 2.399825 3.336866 2.546409 6.097709 4.580024 3.910952 6.618732 4.668086 6.154658 7.027023 2.162432 1.099544 2.174018 3.521346 6.457179 4.499899 4.455488 4.362334 7.706104 6.613430 4.542424 4.663281 6.822982 6.546220 8.068889 6.993126 7.004536 1.803197 0.000000 5.356056 4.029588 2.592875 8.663088 7.424304 6.385724 9.300469 7.218697 8.477951 9.801585 4.142931 3.542680 2.162610 1.100457 8.468825 7.108082 7.856969 6.018514 10.213171 9.726271 7.652175 6.743980 9.184719 8.310806 10.691892 10.176563 9.600750 3.824927 4.328503 0.000000 4.202976 2.393028 3.206122 7.411815 6.288238 5.038015 7.854772 5.666883 6.879831 8.702499 2.858473 2.801581 2.159555 1.105373 7.206427 6.189632 6.782033 4.629004 8.735994 8.323185 6.188789 5.073141 7.517042 6.681315 9.529133 9.105423 8.668351 2.983808 3.838989 1.817425 0.000000 5.041432 3.677528 3.108550 8.652072 7.377661 6.170535 9.023249 6.672013 8.046288 9.892030 3.728651 2.927683 2.158581 1.107796 8.610685 7.304502 7.653093 6.007786 9.983428 9.323295 6.950446 6.051296 8.582875 8.020905 10.795550 10.141612 9.873813 2.672068 3.832869 1.799395 1.775226 0.000000 1.5616481 0.2715257 0.2457288 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= 171 171 171 171 171 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= 7260 NPrTT= 36394 LenC2= 6545 LenP2D= 21600. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.81D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 171 171 171 171 171 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -654.409001221888 -654.541692239020 -0.132691017132 -654.667234458932 -0.125542219912 -653.864346417249 0.802888041683 -654.720030122801 -0.855683705551 -654.797173677063 -0.077143554262 -654.802326957394 -0.005153280331 -654.802615866389 -0.000288908995 -654.802655471899 -0.000039605510 -654.802659745391 -0.000004273492 -654.802882503133 -0.000222757742 -654.802882862647 -0.000000359514 -654.802882748431 0.000000114216 -654.802882910333 -0.000000161902 -654.802882916355 -0.000000006022 -654.802882916542 -0.000000000188 -654.802882916777 -0.000000000235 -654.802882916752 0.000000000025 -654.802882917 18 6.522821355656e+02 -3.361180138597e+03 1.137661103165e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199858. IVT= 113654 IEndB= 113654 NGot= 939524096 MDV= 818096767 LenX= 818096767 LenY= 818065350 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.30950424e+00 6.48605774e-01 2.17135383e-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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002634910 -0.012604622 0.011784267 -0.010222818 0.039753954 -0.055260324 -0.045033390 -0.065213376 0.008995691 0.002475755 -0.003724146 0.000247714 0.004248909 -0.001040409 -0.005198780 -0.003530550 -0.004485288 0.006358148 0.003146237 0.000821297 -0.004043406 -0.001622787 0.007534306 -0.002454307 0.005429025 0.009488400 -0.000227414 0.001301513 -0.002831982 -0.004032340 0.009092066 -0.025699806 0.040949485 -0.002898132 -0.010756720 0.019499859 0.038328842 0.052282187 -0.002754212 -0.009502734 0.012820724 -0.019599626 0.000603233 0.000746327 0.004041271 -0.000847665 0.000539688 -0.002194499 0.001455028 0.003607007 -0.000088118 0.004085565 0.001034019 0.001807920 0.001207937 -0.000382032 -0.001376682 -0.001502004 -0.001195859 0.002466936 0.001078164 -0.003893422 0.000007553 0.000085679 -0.001393628 -0.001019259 -0.000373176 0.000735432 0.000079271 -0.000284443 -0.001332178 -0.001137000 0.006319792 0.000786791 -0.002976721 -0.000169697 0.001065765 0.007394198 -0.003140955 -0.005890822 -0.002250023 -0.000675142 0.002457355 -0.004431325 -0.002024303 0.007729102 -0.006958524 -0.002684477 -0.003218085 0.002110984 0.001151889 -0.001314547 0.004417939 0.001867731 0.003574570 0.005841326 0.065213376 0.014447930 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -654.816309372278 -654.816326452506 -0.000017080228 -654.816326467000 -0.000000014494 -654.816326501040 -0.000000034040 -654.816326542006 -0.000000040966 -654.816326543241 -0.000000001235 -654.816326543304 -0.000000000063 -654.816326543340 -0.000000000036 -654.816326543355 -0.000000000016 -654.816326543 9 6.515824832019e+02 -3.338870678835e+03 1.126954425179e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199858. IVT= 113654 IEndB= 113654 NGot= 939524096 MDV= 818096767 LenX= 818096767 LenY= 818065350 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= 15576 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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0.11558 1.17419 0.81432 0.72744 0.70643 0.92918 0.90565 0.90921 0.20784 0.19065 0.19150 0.51587 0.28250 0.51296 0.26961 0.51063 0.28345 0.51264 0.25113 0.51460 0.28249 0.51218 0.30003 0.51119 0.28520 0.51329 0.25091 0.51411 0.27899 0.51291 0.28304 0.51071 0.27360 0.51005 0.27943 0.51086 0.27058 0.50173 0.26111 0.50486 0.21550 0.50612 0.24382 0.49805 0.21592 0.50225 0.26710 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 O O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.268663 -0.254045 -0.197290 -0.001530 -0.474995 0.020349 -0.417950 -0.436788 -0.412653 -0.741950 0.282963 -0.596530 0.224891 -0.756403 0.201628 0.217427 0.205919 0.236229 0.202912 0.187787 0.203609 0.235801 0.206903 0.204050 0.215695 0.210525 0.218561 0.237168 0.279642 0.250058 0.286028 0.230653 0.00000 1.10631511e+00 7.26506630e-01 1.87686954e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8120 1.8466 0.4771 3.3977 -86.4748 -89.6492 -83.4991 -11.3324 -0.7205 5.7141 0.0662 -3.1082 3.0419 -11.3324 -0.7205 5.7141 30.4718 27.7461 -78.4787 17.2024 67.7282 -36.3273 -2.7144 11.4744 -27.6636 -16.5887 -4898.2406 -857.2240 -363.0740 -25.9865 279.5823 226.8961 17.8360 214.7168 1.8449 -1012.5943 -840.5246 -204.2121 68.9297 81.1647 63.6592 0 -654.8163265 4.136E-9 1.426E-5 0.0492508,-2.3108658,2.261615,-8.4253976,-0.5356688,4.2483071 C01 [X(C11H18O3)] 1.1063151 0.7265066 0.187687 @ -0.000015370 -0.000016805 0.000021434 -0.000002468 -0.000001963 0.000002030 0.000011338 -0.000012156 -0.000007057 -0.000013607 0.000016885 -0.000002107 0.000009723 0.000006394 -0.000010718 0.000029424 0.000007220 -0.000028393 0.000010561 0.000016154 0.000004379 0.000012401 0.000007834 -0.000000036 -0.000022670 0.000016187 0.000015301 0.000017533 0.000013367 -0.000015318 -0.000027825 -0.000013802 0.000017547 0.000014248 -0.000020034 -0.000008965 -0.000005736 -0.000038666 0.000001898 -0.000011278 -0.000021699 -0.000006601 0.000007700 0.000024021 -0.000010174 0.000010669 0.000005134 -0.000012671 0.000004128 -0.000000779 -0.000006876 -0.000003756 0.000005520 0.000005176 -0.000004648 0.000022523 0.000001832 -0.000001148 0.000011282 0.000000693 -0.000006869 -0.000007031 0.000011135 -0.000010670 -0.000002045 0.000015633 -0.000010418 0.000012454 0.000015082 -0.000004691 0.000018307 0.000010011 0.000007436 0.000026035 -0.000013298 0.000010590 0.000013388 -0.000018658 0.000014479 0.000021893 -0.000020024 -0.000010557 -0.000023771 0.000007770 0.000001874 -0.000026379 -0.000004696 0.000000791 -0.000019046 0.000009786 -0.000001024 -0.000013201 0.000012660 -0.000010158 -0.000027221 0.000013224 180.11589999999995 AuxInfo=1/0/N:10,14,9,7,8,5,12,4,13,6,11,3,2,1/CRV:9.3,11.3,12.1,13.1/rA:32OO1O1CCCCCCCC3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s6;s7s8;s4;s1s2;s11;s3s12;s13;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000249211 EM64L-G09RevD.01 3-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C11H18O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 180.11589999999995 0 1 AuxInfo=1/0/N:10,14,9,7,8,5,12,4,13,6,11,3,2,1/CRV:9.3,11.3,12.1,13.1/rA:32OO1O1CCCCCCCC3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s6;s7s8;s4;s1s2;s11;s3s12;s13;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16405.inp" -scrdir="/scratch/" chk=000249211-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 000249211 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000622 0.000129 0.091478 0.030464 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.468622e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 905.5174415143 176 408 176 54 54 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 0 180.11589999999995 AuxInfo=1/0/N:10,14,9,7,8,5,12,4,13,6,11,3,2,1/CRV:9.3,11.3,12.1,13.1/rA:32OO1O1CCCCCCCC3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s6;s7s8;s4;s1s2;s11;s3s12;s13;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.335298 0.000000 4.160995 4.114305 0.000000 3.836360 5.214203 7.561150 0.000000 2.436900 4.208466 6.115077 1.553471 0.000000 1.511234 2.790390 5.472885 2.540368 1.533191 0.000000 4.316272 5.496401 8.374990 1.550984 2.546900 2.953549 0.000000 2.490710 3.295286 6.537966 3.005770 2.552221 1.537406 2.556634 0.000000 3.857833 4.492825 7.900360 2.567477 2.980554 2.525372 1.547058 1.549053 0.000000 4.986278 6.608635 8.439083 1.543668 2.550680 3.908885 2.561573 4.430568 3.939932 0.000000 1.387911 1.256002 3.458966 4.969842 3.692744 2.471010 5.363782 3.189269 4.593799 6.226063 0.000000 2.395170 2.477879 2.433306 6.214961 4.787187 3.808054 6.657854 4.484142 5.972993 7.320203 1.526866 0.000000 3.569894 3.077918 1.256672 7.180111 5.779289 4.863585 7.809036 5.740573 7.139459 8.240042 2.558488 1.547707 0.000000 4.505360 3.155782 2.442542 7.970725 6.710761 5.580101 8.489457 6.291174 7.609629 9.169035 3.221619 2.610195 1.516843 0.000000 4.153554 5.093541 7.619192 1.112308 2.171060 2.777127 2.165581 3.372881 2.805427 2.166797 5.076557 6.426022 7.219460 7.857624 0.000000 2.672761 4.393455 5.655867 2.199919 1.106175 2.173855 3.512885 3.505215 3.985130 2.793616 3.820689 4.768220 5.519570 6.524836 2.509711 0.000000 2.630692 4.746917 6.301442 2.187129 1.108562 2.164972 2.822874 2.814992 3.381813 2.781347 4.010288 4.866824 6.012988 7.084995 3.089847 1.783695 0.000000 2.120687 2.456335 5.456889 2.856212 2.193605 1.107525 3.398781 2.178320 2.828496 4.272489 2.576665 4.044038 4.818468 5.312975 2.638895 2.507347 3.096261 0.000000 5.375740 6.384415 9.384957 2.187511 3.507669 3.955802 1.107503 3.517155 2.190760 2.796565 6.368440 7.710541 8.816861 9.430608 2.491744 4.357070 3.834293 4.222733 0.000000 4.496790 5.976191 8.597065 2.178915 2.824633 3.374864 1.110553 2.839250 2.184009 2.773848 5.654820 6.791829 8.063729 8.863046 3.081756 3.836732 2.647433 4.083738 1.780748 0.000000 2.676222 3.931374 6.717701 3.404527 2.812486 2.164347 2.834831 1.108033 2.187767 4.607485 3.533018 4.554647 5.968946 6.672273 4.049152 3.811512 2.620784 3.082170 3.846791 2.666958 0.000000 2.763259 2.771115 6.417246 4.003835 3.503875 2.177930 3.517145 1.104720 2.195581 5.480343 2.959572 4.249554 5.458952 5.777771 4.186805 4.333446 3.817638 2.478059 4.360016 3.851724 1.790729 0.000000 4.663085 5.160517 8.702525 3.526726 3.981512 3.485075 2.193631 2.183773 1.106255 4.748301 5.306682 6.618296 7.862845 8.262317 3.818344 5.029579 4.201631 3.832176 2.539345 2.506327 2.507294 2.534961 0.000000 4.212849 4.374394 7.999708 2.853723 3.401820 2.808725 2.182932 2.183842 1.109337 4.276090 4.739555 6.222374 7.214539 7.518257 2.638207 4.229441 4.072363 2.659538 2.501531 3.097239 3.099213 2.500909 1.777148 0.000000 5.941707 7.388282 9.453970 2.199769 3.520969 4.731793 2.810624 5.067881 4.260488 1.105942 7.128724 8.303736 9.216376 10.067188 2.520673 3.808088 3.805025 4.978477 2.590511 3.110994 5.305554 6.080659 4.942299 4.479582 0.000000 5.125489 6.999583 8.622778 2.195370 2.819588 4.230901 2.835184 4.610383 4.259472 1.107142 6.459979 7.416959 8.451178 9.489168 3.097151 3.167067 2.593804 4.829185 3.179461 2.591336 4.517620 5.709519 4.936013 4.833038 1.787358 0.000000 5.135586 6.762752 8.144854 2.202910 2.801990 4.230078 3.529972 5.064017 4.762902 1.105906 6.336040 7.340288 8.094171 9.070140 2.521138 2.589313 3.126901 4.472999 3.807065 3.800553 5.297083 6.071513 5.670495 4.979887 1.787937 1.787474 0.000000 3.067635 2.821708 3.181638 6.862601 5.496109 4.387099 7.087246 4.719959 6.244503 8.037068 2.134483 1.107508 2.168695 2.785569 7.117096 5.641565 5.492063 4.677892 8.136338 7.156115 4.686378 4.298132 6.728890 6.541673 8.991407 8.076748 8.169558 0.000000 2.399825 3.336866 2.546409 6.097709 4.580024 3.910952 6.618731 4.668086 6.154658 7.027023 2.162432 1.099543 2.174018 3.521346 6.457178 4.499898 4.455488 4.362333 7.706104 6.613430 4.542423 4.663281 6.822982 6.546220 8.068889 6.993125 7.004536 1.803197 0.000000 5.356056 4.029588 2.592875 8.663088 7.424304 6.385724 9.300468 7.218697 8.477951 9.801585 4.142931 3.542680 2.162611 1.100457 8.468825 7.108082 7.856969 6.018514 10.213171 9.726271 7.652174 6.743981 9.184719 8.310806 10.691892 10.176563 9.600751 3.824927 4.328503 0.000000 4.202976 2.393027 3.206122 7.411815 6.288239 5.038016 7.854771 5.666882 6.879832 8.702499 2.858474 2.801581 2.159555 1.105373 7.206427 6.189632 6.782033 4.629004 8.735994 8.323185 6.188789 5.073141 7.517043 6.681315 9.529134 9.105423 8.668352 2.983808 3.838988 1.817425 0.000000 5.041432 3.677528 3.108549 8.652072 7.377661 6.170535 9.023249 6.672013 8.046288 9.892029 3.728652 2.927683 2.158581 1.107796 8.610685 7.304502 7.653093 6.007786 9.983428 9.323295 6.950446 6.051297 8.582875 8.020905 10.795550 10.141611 9.873813 2.672068 3.832868 1.799395 1.775226 0.000000 C11H18O3 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 0 180.11589999999995 AuxInfo=1/0/N:10,14,9,7,8,5,12,4,13,6,11,3,2,1/CRV:9.3,11.3,12.1,13.1/rA:32OO1O1CCCCCCCC3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s6;s7s8;s4;s1s2;s11;s3s12;s13;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5616481 0.2715257 0.2457288 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= 7260 NPrTT= 36394 LenC2= 6545 LenP2D= 21600. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.81D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 171 171 171 171 171 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -654.421263240605 -654.543663470715 -0.122400230109 -654.634082884011 -0.090419413296 -653.996799914758 0.637282969252 -654.765825974772 -0.769026060014 -654.799070151832 -0.033244177060 -654.815855145115 -0.016784993282 -654.816188959711 -0.000333814597 -654.816212531215 -0.000023571504 -654.816216574528 -0.000004043313 -654.816215361461 0.000001213068 -654.816215557831 -0.000000196371 -654.816215484630 0.000000073201 -654.816215575233 -0.000000090602 -654.816215579543 -0.000000004310 -654.816215579618 -0.000000000075 -654.816215579641 -0.000000000023 -654.816215579645 -0.000000000004 -654.816215580 18 6.515828890162e+02 -3.338870969651e+03 1.126954423541e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200154. IVT= 113950 IEndB= 113950 NGot= 939524096 MDV= 818096471 LenX= 818096471 LenY= 818065054 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 939523596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124095590. 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= 15576 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. 96 vectors produced by pass 0 Test12= 6.65D-15 1.01D-09 XBig12= 1.46D+02 4.26D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 6.65D-15 1.01D-09 XBig12= 9.28D+01 2.19D+00. 96 vectors produced by pass 2 Test12= 6.65D-15 1.01D-09 XBig12= 1.23D-01 3.84D-02. 96 vectors produced by pass 3 Test12= 6.65D-15 1.01D-09 XBig12= 4.39D-05 8.05D-04. 48 vectors produced by pass 4 Test12= 6.65D-15 1.01D-09 XBig12= 2.52D-09 4.25D-06. 3 vectors produced by pass 5 Test12= 6.65D-15 1.01D-09 XBig12= 1.44D-13 3.59D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 435 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 162.116 0.139 122.018 -2.010 3.056 99.685 212.328 6.595 220.780 -6.469 19.878 182.498 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1499.900S Sat Feb 3 22:42:12 2018 -18.81033 -18.76735 -18.76429 -10.03965 -10.00277 -9.96072 -9.92539 -9.90843 -9.89985 -9.89924 -9.89801 -9.89743 -9.89478 -9.88573 -1.01263 -0.96016 -0.93578 -0.76721 -0.72417 -0.69725 -0.68244 -0.65838 -0.61409 -0.57374 -0.54455 -0.50712 -0.50616 -0.48093 -0.45490 -0.43635 -0.43103 -0.41381 -0.40492 -0.40200 -0.39741 -0.38865 -0.37475 -0.36841 -0.36212 -0.34508 -0.34362 -0.33700 -0.33456 -0.32981 -0.31607 -0.31297 -0.30151 -0.29483 -0.28249 -0.27758 -0.27489 -0.25443 -0.23435 -0.20782 -0.07486 -0.04987 0.04464 0.08151 0.08236 0.09953 0.10306 0.10873 0.11620 0.11726 0.12286 0.12641 0.12943 0.13668 0.14275 0.15089 0.15958 0.16627 0.17096 0.17212 0.17637 0.18135 0.18544 0.18797 0.19266 0.19532 0.19975 0.20919 0.22144 0.22776 0.23602 0.24577 0.25253 0.26282 0.27096 0.27410 0.27751 0.29282 0.29756 0.30213 0.32068 0.33433 0.34107 0.34659 0.35571 0.36361 0.36781 0.37406 0.38128 0.38887 0.40644 0.41445 0.43289 0.45529 0.46080 0.47528 0.47741 0.48229 0.49256 0.50293 0.50873 0.52496 0.54320 0.55785 0.58621 0.63640 0.67764 0.69371 0.71111 0.72069 0.75742 0.78153 0.79306 0.82290 0.84707 0.85332 0.87788 0.88309 0.89840 0.92076 0.95197 0.95538 0.97142 0.98932 1.01298 1.02511 1.05081 1.05589 1.07299 1.07978 1.10189 1.11542 1.12817 1.14343 1.16210 1.16792 1.17814 1.19106 1.22017 1.22564 1.23081 1.32358 1.37090 1.40939 1.46502 1.63150 1.67914 1.77269 22.34417 22.45352 22.47226 22.56672 22.58620 22.60257 22.62173 22.64519 22.65376 22.67199 22.68848 41.50493 41.53358 41.53861 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 O O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.268695 -0.254016 -0.197284 -0.002102 -0.475027 0.020761 -0.417293 -0.436957 -0.412956 -0.741710 0.282948 -0.596588 0.224918 -0.756454 0.201719 0.217450 0.205897 0.236182 0.202845 0.187630 0.203609 0.235837 0.206949 0.204078 0.215660 0.210480 0.218506 0.237187 0.279656 0.250061 0.286051 0.230657 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 O O O C C C C C C C C C C C -0.268695 -0.254016 -0.197284 0.199617 -0.051679 0.256943 -0.026818 0.002489 -0.001929 -0.097064 0.282948 -0.079745 0.224918 0.010315 0.00000 -9.94834938e-01 -8.16021364e-01 3.61389506e-01 1.62116026e+02 1.38756479e-01 1.22018381e+02 -2.00998125e+00 3.05626901e+00 9.96854960e+01 -22.5048 -7.6586 -0.0007 0.0003 0.0007 7.0504 15.6088 36.2580 56.0293 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 7.9231 36.1423 55.8399 63.6078 90.7457 140.6435 152.2191 163.0824 203.0859 212.5554 242.7078 260.2776 281.5927 352.3981 360.6604 396.4278 433.5599 446.5860 461.6028 475.3595 508.7671 552.8693 592.7826 706.8855 771.8314 793.5976 817.0441 856.4093 860.3489 873.6311 888.6052 903.7926 934.7553 946.4303 976.4449 979.6982 1012.2845 1032.6846 1048.4499 1072.4892 1094.8268 1101.3193 1113.7114 1160.0319 1173.7274 1181.5615 1213.6255 1223.2805 1255.1812 1258.0113 1269.2503 1284.3587 1297.5841 1307.5111 1331.6206 1335.9209 1343.3011 1347.7034 1357.7100 1375.2602 1388.1601 1430.6045 1447.0344 1454.9083 1459.3511 1462.0853 1468.5775 1473.0903 1476.8246 1478.9643 1614.2842 1645.9803 2946.6013 2963.8833 2968.8993 2974.6578 2979.4712 2983.0612 2989.1953 3007.1741 3013.3905 3029.4839 3042.0972 3049.8295 3062.9837 3063.0995 3066.3392 3069.1117 3121.7951 3127.6071 4.3074 5.1961 5.1516 4.2224 4.0941 2.3928 2.0224 1.3282 1.3159 2.0111 4.2216 2.6888 2.4349 3.0935 2.5507 3.5906 1.7795 2.9971 2.9172 3.5125 2.6154 3.1662 3.5812 4.9551 1.9843 3.7813 2.8912 1.5657 1.8267 1.9359 2.0738 1.9743 3.1491 2.3033 1.4516 1.7366 1.9678 1.8600 1.4226 1.2914 2.1359 2.1226 2.4274 2.3815 2.1673 2.1180 1.3785 2.2632 1.3109 1.3401 1.2077 1.4720 1.3414 1.2481 1.3764 1.4127 1.5616 1.6783 1.5029 1.2671 1.2141 1.0864 1.0592 1.0726 1.0874 1.0892 1.0836 1.0543 1.0653 1.0784 9.5303 7.7450 1.0810 1.0618 1.0379 1.0637 1.0379 1.0611 1.0633 1.0636 1.0836 1.0979 1.0993 1.1012 1.0987 1.0964 1.1012 1.0994 1.0976 1.1009 0.0002 0.0040 0.0095 0.0101 0.0199 0.0279 0.0276 0.0208 0.0320 0.0535 0.1465 0.1073 0.1138 0.2263 0.1955 0.3325 0.1971 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