Gaussian 09 GINC-KIMIK2021 CBGUSER 000244470 EM64L-G09RevD.01 24-Jan-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 176.12719999999996 0 1 AuxInfo=1/0/N:13,12,10,8,6,4,3,5,7,9,11,14,2,1/CRV:1.3,2.3,12.3,13.1/rA:36OO1CCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s1s9;s10;s12;s1s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26364.inp" -scrdir="/scratch/" chk=000244470.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 000244470 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 11 14 14 4 5 15 16 6 17 18 7 19 20 8 21 22 9 23 24 10 25 26 11 27 28 12 29 30 31 32 13 33 34 35 36 1.4684 1.366 1.2071 1.5347 1.5346 1.1073 1.1072 1.5347 1.1072 1.1073 1.5346 1.1074 1.1074 1.5343 1.1073 1.1071 1.5327 1.1079 1.1079 1.5358 1.1077 1.1071 1.524 1.109 1.109 1.5005 1.111 1.109 1.1029 1.1029 1.3316 1.0919 1.0798 1.0796 1.0919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 11 4 4 4 5 5 15 3 3 3 6 6 17 3 3 3 7 7 19 4 4 4 8 8 21 5 5 5 9 9 23 6 6 6 10 10 25 7 7 7 11 11 27 8 8 8 12 12 29 1 1 1 9 9 31 10 10 13 12 12 34 1 1 2 1 3 3 3 3 3 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 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 5 15 16 15 16 16 6 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 9 31 32 31 32 32 13 33 33 34 35 35 2 36 36 117.8495 111.3721 109.842 109.849 109.9175 109.9231 105.7861 111.4027 109.893 109.891 109.8743 109.8487 105.7779 111.3519 109.8639 109.8697 109.9197 109.9212 105.7638 111.3655 109.8618 109.8934 109.883 109.9033 105.7833 111.1696 109.7913 109.7936 110.0297 110.0308 105.8906 111.4064 109.9939 109.9217 109.5395 109.9828 105.8458 110.8063 110.6682 110.6698 109.6939 109.6942 105.1594 111.618 110.0658 109.7801 108.7888 111.0479 105.3478 103.5602 107.7582 107.7613 113.7499 113.7505 109.7482 123.695 114.8517 121.4484 123.2027 123.9591 112.8382 122.6822 107.2798 130.038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 11 11 36 5 5 5 15 15 15 16 16 16 4 4 4 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 29 29 30 30 10 10 33 33 1 1 1 1 1 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 11 11 11 14 14 14 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 9 31 32 2 36 1 6 17 18 6 17 18 6 17 18 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 1 31 32 1 31 32 1 31 32 13 33 13 33 13 33 34 35 34 35 -179.9709 59.2142 -59.154 0.0099 -179.9918 179.9978 -179.9807 58.0044 -57.9997 -57.9668 -179.9816 64.0143 57.9934 -64.0214 179.9745 -179.9862 57.9957 -57.9622 58.0435 -63.9746 -179.9325 -58.0033 179.9786 64.0208 179.9618 57.9825 -58.0114 -58.0125 -179.9919 64.0142 57.9564 -64.023 179.9831 -179.9954 -58.0096 58.0159 -58.0096 63.9762 -179.9983 58.0103 179.9961 -63.9784 -179.9974 -58.3348 57.828 -58.0303 63.6323 179.7951 57.9816 179.6442 -64.193 -179.9975 58.0884 -58.0819 58.1554 -63.7587 -179.929 -58.1467 179.9392 63.7689 179.8161 -59.2805 56.2386 57.89 178.7934 -65.6875 -58.0446 62.8588 178.3779 179.9964 -63.3303 63.3192 -57.5208 59.1525 -174.198 57.5113 174.1846 -59.1658 -137.0472 43.7498 101.3079 -77.8951 -14.1903 166.6067 -178.9883 1.0467 0.164 -179.801 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 197 216 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 36 36 36 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= 8256 NPrTT= 40830 LenC2= 6509 LenP2D= 20843. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.27D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00199 0.00286 0.00308 0.00308 0.00308 0.00309 0.00312 0.00334 0.00448 0.00786 0.01696 0.02141 0.02959 0.03043 0.03418 0.03424 0.03426 0.03429 0.03455 0.03491 0.03649 0.03680 0.04074 0.04769 0.04772 0.04774 0.04778 0.04784 0.04819 0.04868 0.05315 0.05455 0.05604 0.08039 0.08330 0.08344 0.08407 0.08409 0.08412 0.08421 0.09385 0.10857 0.12086 0.12188 0.12198 0.12262 0.12266 0.12267 0.12274 0.12764 0.13447 0.13543 0.15998 0.16007 0.16033 0.21495 0.21895 0.21902 0.21907 0.21908 0.21908 0.21920 0.21931 0.21996 0.23356 0.23992 0.25440 0.28772 0.28975 0.28998 0.29005 0.29023 0.29038 0.29855 0.31370 0.32123 0.32514 0.32702 0.32709 0.32753 0.32828 0.32835 0.32850 0.32874 0.32879 0.32889 0.32891 0.32893 0.32898 0.32902 0.32905 0.33230 0.33367 0.33556 0.34543 0.34758 0.35979 0.36342 0.38058 0.50987 0.59281 0.92437 RFO step: Lambda=-1.59365404D-07. 1 2 0.00113083 0.00000069 0.00000042 0.00000021 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 2.83683 2.61533 2.35794 2.92053 2.91981 2.09785 2.09789 2.92005 2.09790 2.09767 2.92055 2.09736 2.09736 2.91990 2.09775 2.09833 2.92383 2.09730 2.09729 2.93371 2.09457 2.09748 2.88662 2.09180 2.09176 2.86138 2.10019 2.09315 2.08937 2.08941 2.56462 2.08326 2.07112 2.07383 2.09134 2.02855 1.97591 1.90668 1.90697 1.90786 1.90810 1.85437 1.97685 1.90736 1.90721 1.90717 1.90720 1.85403 1.97525 1.90761 1.90784 1.90687 1.90739 1.85502 1.97546 1.90787 1.90821 1.90728 1.90709 1.85399 1.96552 1.90546 1.90580 1.91366 1.91385 1.85631 1.96972 1.91513 1.90894 1.90335 1.90688 1.85636 1.94945 1.91713 1.91733 1.90555 1.90638 1.86606 1.96899 1.88908 1.91402 1.90892 1.91720 1.86238 1.86962 1.88849 1.88808 1.96259 1.96295 1.88942 2.19049 2.01759 2.07508 2.12509 2.11959 2.03850 2.19502 1.89360 2.19456 3.13288 1.01300 -1.03024 0.00028 -3.14120 -3.14146 -3.14152 1.01101 -1.01094 -1.01112 3.14141 1.11946 1.01073 -1.11992 3.14131 3.13812 1.00876 -1.01487 1.00837 -1.12099 3.13856 -1.01477 3.13906 1.11542 3.14014 1.00992 -1.01283 -1.01229 3.14068 1.11793 1.00955 -1.12066 3.13977 3.14093 -1.01232 1.01053 -1.01248 1.11745 3.14030 1.01049 3.14043 -1.11991 -3.13922 -1.01273 1.01739 -1.00867 1.11781 -3.13525 1.01313 3.13961 -1.11346 3.13629 1.01925 -1.02867 1.01100 -1.10604 3.12922 -1.02104 -3.13809 1.09718 -3.09796 -0.98323 1.04223 1.05211 -3.11635 -1.09089 -0.97022 1.14451 -3.11321 -3.14100 -1.06848 1.06996 -1.01725 1.05526 -3.08948 1.01763 3.09015 -1.05459 -2.12928 1.00368 2.05050 -1.09972 0.01194 -3.13828 3.13659 -0.00603 0.00389 -3.13873 -0.00014 0.00022 -0.00009 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00004 0.00001 0.00001 0.00002 0.00000 0.00000 0.00003 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00003 0.00000 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00028 0.00014 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-0.00013 -0.00015 -0.00016 -0.00011 -0.00037 -0.00035 -0.00034 -0.00035 -0.00034 -0.00033 -0.00037 -0.00036 -0.00035 0.00005 0.00008 -0.00001 0.00005 0.00009 0.00000 0.00003 0.00006 -0.00003 -0.00038 -0.00043 -0.00042 -0.00040 -0.00045 -0.00044 -0.00039 -0.00044 -0.00043 0.00001 0.00000 0.00006 0.00000 0.00000 0.00006 0.00004 0.00003 0.00009 -0.00092 -0.00087 -0.00078 -0.00091 -0.00086 -0.00076 -0.00089 -0.00084 -0.00075 0.00016 0.00021 0.00012 0.00026 0.00032 0.00022 0.00002 0.00007 -0.00002 0.00084 0.00079 0.00079 0.00074 0.00064 0.00059 -0.00013 -0.00029 -0.00008 -0.00024 -0.00027 0.00040 0.00000 -0.00005 -0.00004 0.00002 0.00002 -0.00004 0.00002 0.00001 -0.00004 0.00002 0.00002 -0.00002 0.00001 0.00001 -0.00012 0.00002 0.00002 0.00008 -0.00001 0.00001 0.00004 0.00001 0.00001 -0.00002 -0.00004 0.00001 0.00003 0.00003 0.00003 0.00003 0.00001 0.00001 -0.00007 0.00000 -0.00009 0.00002 0.00001 0.00000 0.00004 0.00003 -0.00008 0.00001 0.00002 0.00003 -0.00003 0.00005 -0.00008 0.00002 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-0.00099 0.00004 0.00004 0.00001 0.00017 0.00017 0.00011 0.00012 0.00011 0.00006 0.00016 0.00016 0.00010 -0.00003 0.00001 -0.00002 0.00001 0.00005 0.00002 -0.00004 0.00001 -0.00003 -0.00043 -0.00037 -0.00041 -0.00043 -0.00037 -0.00041 -0.00039 -0.00033 -0.00037 0.00026 0.00030 0.00018 0.00023 0.00026 0.00014 0.00024 0.00027 0.00016 -0.00059 -0.00066 -0.00057 -0.00066 -0.00074 -0.00065 -0.00060 -0.00068 -0.00058 0.00010 0.00017 0.00012 0.00012 0.00020 0.00015 0.00010 0.00017 0.00012 -0.00068 -0.00082 -0.00055 -0.00066 -0.00080 -0.00053 -0.00072 -0.00086 -0.00059 0.00032 0.00064 0.00009 0.00041 0.00073 0.00018 0.00019 0.00051 -0.00004 0.00162 0.00100 0.00170 0.00108 0.00149 0.00086 -0.00091 -0.00002 -0.00026 0.00062 2.83629 2.61587 2.35773 2.92049 2.91979 2.09786 2.09790 2.92003 2.09791 2.09768 2.92052 2.09737 2.09737 2.91989 2.09776 2.09834 2.92362 2.09733 2.09731 2.93382 2.09455 2.09749 2.88677 2.09183 2.09179 2.86143 2.10010 2.09314 2.08941 2.08946 2.56456 2.08327 2.07117 2.07389 2.09134 2.02854 1.97584 1.90669 1.90698 1.90785 1.90814 1.85439 1.97681 1.90737 1.90722 1.90719 1.90716 1.85407 1.97523 1.90760 1.90786 1.90685 1.90739 1.85505 1.97541 1.90784 1.90823 1.90727 1.90712 1.85403 1.96549 1.90542 1.90576 1.91373 1.91395 1.85626 1.96969 1.91517 1.90891 1.90328 1.90690 1.85644 1.94959 1.91723 1.91742 1.90537 1.90628 1.86601 1.96881 1.88913 1.91402 1.90887 1.91720 1.86258 1.86967 1.88884 1.88836 1.96235 1.96273 1.88926 2.19039 2.01763 2.07512 2.12535 2.11971 2.03813 2.19492 1.89340 2.19486 3.13197 1.01216 -1.03123 0.00031 -3.14116 -3.14145 -3.14135 1.01117 -1.01084 -1.01099 3.14153 1.11952 1.01090 -1.11976 3.14141 3.13809 1.00877 -1.01490 1.00838 -1.12093 3.13858 -1.01481 3.13906 1.11539 3.13971 1.00956 -1.01324 -1.01271 3.14032 1.11752 1.00917 -1.12099 3.13940 3.14120 -1.01202 1.01071 -1.01225 1.11771 3.14044 1.01073 3.14070 -1.11975 -3.13981 -1.01340 1.01681 -1.00934 1.11708 -3.13590 1.01252 3.13894 -1.11404 3.13639 1.01941 -1.02855 1.01112 -1.10585 3.12937 -1.02095 -3.13792 1.09730 -3.09864 -0.98405 1.04168 1.05145 -3.11715 -1.09142 -0.97094 1.14364 -3.11380 -3.14067 -1.06784 1.07006 -1.01684 1.05599 -3.08930 1.01782 3.09066 -1.05463 -2.12766 1.00468 2.05220 -1.09864 0.01343 -3.13742 3.13569 -0.00605 0.00362 -3.13811 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000218 0.000022 0.006404 0.001131 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.922846e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 11 14 14 4 5 15 16 6 17 18 7 19 20 8 21 22 9 23 24 10 25 26 11 27 28 12 29 30 31 32 13 33 34 35 36 1.5012 1.384 1.2478 1.5455 1.5451 1.1101 1.1102 1.5452 1.1102 1.11 1.5455 1.1099 1.1099 1.5451 1.1101 1.1104 1.5472 1.1098 1.1098 1.5525 1.1084 1.1099 1.5275 1.1069 1.1069 1.5142 1.1114 1.1076 1.1056 1.1057 1.3571 1.1024 1.096 1.0974 1.1067 -DE/DX = -0.0001|-DE/DX = 0.0002|-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 A63 A64 11 4 4 4 5 5 15 3 3 3 6 6 17 3 3 3 7 7 19 4 4 4 8 8 21 5 5 5 9 9 23 6 6 6 10 10 25 7 7 7 11 11 27 8 8 8 12 12 29 1 1 1 9 9 31 10 10 13 12 12 34 1 1 2 1 3 3 3 3 3 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 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 5 15 16 15 16 16 6 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 9 31 32 31 32 32 13 33 33 34 35 35 2 36 36 116.2273 113.2114 109.2447 109.2615 109.3124 109.3262 106.2476 113.265 109.2838 109.2749 109.273 109.2746 106.2279 113.1735 109.2979 109.311 109.2557 109.2855 106.285 113.1855 109.3131 109.3323 109.2789 109.2682 106.226 112.6159 109.175 109.1944 109.6449 109.6554 106.3589 112.8565 109.7289 109.3744 109.0537 109.2564 106.3616 111.6952 109.8437 109.8549 109.18 109.2274 106.9172 112.8145 108.236 109.6654 109.3732 109.8475 106.7065 107.1215 108.2024 108.1792 112.4483 112.4687 108.2556 125.5057 115.5993 118.8932 121.7588 121.4437 116.7974 125.7654 108.4954 125.7392 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 11 11 36 5 5 5 15 15 15 16 16 16 4 4 4 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 29 29 30 30 10 10 33 1 1 1 1 1 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 11 11 11 14 14 14 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 9 31 32 2 36 1 6 17 18 6 17 18 6 17 18 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 1 31 32 1 31 32 1 31 32 13 33 13 33 13 33 34 35 34 179.5006 58.0407 -59.0283 0.0158 -179.9777 -179.9924 -179.996 57.9265 -57.9228 -57.9327 179.9898 64.1405 57.9108 -64.1667 179.984 179.8009 57.7976 -58.1481 57.7755 -64.2278 179.8265 -58.1421 179.8546 63.9089 179.9166 57.8644 -58.031 -57.9998 179.9479 64.0525 57.8432 -64.209 179.8956 179.9622 -58.0016 57.899 -58.0108 64.0253 179.9259 57.897 179.9331 -64.1663 -179.864 -58.0253 58.2919 -57.7926 64.0461 -179.6367 58.0478 179.8865 -63.7963 179.6961 58.3985 -58.9387 57.9259 -63.3717 179.2911 -58.5015 -179.7991 62.8637 -177.5 -56.3351 59.7155 60.2813 -178.5537 -62.5032 -55.5894 65.5756 -178.3739 -179.9659 -61.2195 61.3045 -58.2844 60.4619 -177.0141 58.3062 177.0525 -60.4235 -121.9989 57.5069 117.4847 -63.0095 0.6839 -179.8103 179.7136 -0.3453 0.2227 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.12719999999996 AuxInfo=1/0/N:13,12,10,8,6,4,3,5,7,9,11,14,2,1/CRV:1.3,2.3,12.3,13.1/rA:36OO1CCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s1s9;s10;s12;s1s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.259175 0.000000 6.223802 7.713299 0.000000 7.414957 9.083066 1.534654 0.000000 4.880309 6.598905 1.534608 2.535092 0.000000 8.736947 10.241563 2.535614 1.534681 3.900145 0.000000 3.741888 5.193100 2.534743 3.899584 1.534603 5.070357 0.000000 9.949487 11.589149 3.899791 2.534763 5.069854 1.534305 6.396085 0.000000 2.351196 4.181703 3.895754 5.065485 2.530394 6.392590 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0.4028 -21.9582 -2.7926 0.1062 12.3311 -14063.3890 -308.8848 -171.9265 -732.7354 -106.1629 1.5090 -5.7511 38.0398 -2.7094 -2242.6406 -2096.4257 -70.7736 64.0265 13.0827 0.0285 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.12719999999996 AuxInfo=1/0/N:13,12,10,8,6,4,3,5,7,9,11,14,2,1/CRV:1.3,2.3,12.3,13.1/rA:36OO1CCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s1s9;s10;s12;s1s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.343272 0.000000 6.367907 7.827946 0.000000 7.589519 9.232326 1.545478 0.000000 5.009451 6.715240 1.545095 2.580327 0.000000 8.929009 10.396909 2.581229 1.545222 3.963251 0.000000 3.835225 5.272420 2.579772 3.962702 1.545488 5.160999 0.000000 10.169133 11.776657 3.963106 2.579771 5.160097 1.545144 6.506236 0.000000 2.436618 4.285930 3.958436 5.153543 2.573234 6.501788 1.547225 7.733301 0.000000 11.499564 12.969710 5.162118 3.965662 6.508852 2.580901 7.741880 1.552452 9.067164 0.000000 1.501187 2.796715 5.124301 6.470625 3.927237 7.705520 2.544534 9.034683 1.527535 10.286393 0.000000 12.723266 14.304782 6.477259 5.133926 7.714143 3.930926 9.041950 2.554562 10.287345 1.514175 11.577958 0.000000 13.750218 15.317740 7.518454 6.195009 8.757506 4.985733 10.073921 3.657733 11.320748 2.553726 12.603511 1.357140 0.000000 1.383975 1.247768 7.558378 8.855153 6.280753 10.137520 4.982801 11.431781 3.723377 12.717416 2.450565 13.982878 15.005084 0.000000 6.558337 7.826143 1.110136 2.179885 2.180426 2.809437 2.807360 4.250396 4.248505 5.277566 5.241263 6.661441 7.569212 7.666081 0.000000 6.562501 7.838729 1.110153 2.180115 2.180618 2.809536 2.810457 4.251439 4.250233 5.279501 5.246789 6.647338 7.769207 7.674513 1.776085 0.000000 7.664454 9.427192 2.180410 1.110161 2.808915 2.180045 4.251829 2.808631 5.270699 4.255973 6.652868 5.246637 6.418766 8.965521 3.095552 2.535753 0.000000 7.660732 9.416451 2.180205 1.110038 2.808699 2.179975 4.249551 2.807381 5.269167 4.253732 6.648281 5.264768 6.175499 8.958100 2.535120 3.095532 1.775784 0.000000 5.118112 6.967988 2.180045 2.807917 1.109875 4.250344 2.179843 5.276352 2.799054 6.687260 4.215243 7.800559 8.742582 6.426632 2.536640 3.095905 3.130530 2.578973 0.000000 5.120319 6.978133 2.180215 2.810869 1.109876 4.252425 2.180230 5.280225 2.798622 6.691290 4.218334 7.791603 8.919340 6.433221 3.095884 2.534885 2.582370 3.134866 1.776088 0.000000 9.065728 10.395207 2.809892 2.180509 4.251596 1.110084 5.278311 2.179997 6.682358 2.805373 7.783595 4.228344 5.062880 10.217891 2.580892 3.132439 3.095843 2.536346 4.444418 4.787057 0.000000 9.070325 10.406723 2.811619 2.180984 4.252942 1.110389 5.281778 2.180085 6.684958 2.807340 7.789154 4.203974 5.355254 10.225980 3.134957 2.582741 2.535765 3.096194 4.786475 4.445771 1.775980 0.000000 4.145982 5.273684 2.806957 4.247779 2.178775 5.276657 1.109846 6.682335 2.186381 7.816946 2.776116 9.172018 10.108833 5.147657 2.576999 3.134060 4.783602 4.438379 2.532782 3.094431 5.157886 5.459596 0.000000 4.149318 5.286921 2.806453 4.249637 2.179019 5.277819 1.109837 6.685196 2.186509 7.819925 2.780836 9.164147 10.261888 5.156215 3.128230 2.579817 4.444317 4.783201 3.094327 2.534471 5.455267 5.162555 1.776893 0.000000 10.229444 11.928460 4.257608 2.815270 5.285038 2.184556 6.691712 1.108397 7.817882 2.182230 9.169728 2.802303 3.618558 11.518731 4.449779 4.791313 3.137544 2.586742 5.165713 5.466078 2.540583 3.098226 6.812113 7.042724 0.000000 10.229625 11.933927 4.254420 2.812410 5.282397 2.181128 6.690110 1.109940 7.816244 2.186009 9.170145 2.769690 4.021383 11.521761 4.787909 4.446584 2.584269 3.135686 5.459748 5.166638 3.096198 2.534400 7.038731 6.813798 1.775847 0.000000 2.649126 4.666856 4.253645 5.278786 2.810598 6.687637 2.186769 7.818674 1.106933 9.202992 2.160949 10.359444 11.316475 3.959567 4.448494 4.790247 5.456256 5.158802 2.579838 3.130655 6.813507 7.042595 2.544238 3.102560 7.745535 7.944385 0.000000 2.650029 4.675379 4.256277 5.284866 2.815018 6.692283 2.186899 7.825793 1.106914 9.209567 2.161545 10.357160 11.458182 3.965353 4.791009 4.448958 5.166600 5.463797 3.138607 2.584233 7.044461 6.817717 3.102532 2.541163 7.954443 7.750869 1.778664 0.000000 11.576599 12.941868 5.247944 4.226463 6.658131 2.779793 7.788885 2.173726 9.166948 1.111370 10.314782 2.155066 3.243980 12.753888 5.422147 5.128395 4.426900 4.764102 7.010757 6.788183 3.096140 2.545748 7.905611 7.708160 3.088662 2.536442 9.432562 9.271066 0.000000 11.620931 12.986784 5.297714 4.265773 6.702332 2.827519 7.837777 2.189600 9.212194 1.107646 10.361995 2.158347 2.679216 12.797753 5.178094 5.480316 4.800211 4.452183 6.821853 7.056021 2.597265 3.155988 7.755041 7.961264 2.531219 3.101737 9.306376 9.482572 1.780386 0.000000 2.124372 2.737504 5.309843 6.712812 4.274417 7.852249 2.838188 9.228396 2.201280 10.412353 1.105645 11.747146 12.698573 2.703097 5.192062 5.496837 7.064199 6.829487 4.457589 4.805257 7.772902 7.981682 2.615134 3.171464 9.320708 9.490999 2.536859 3.102509 10.474362 10.369949 0.000000 2.124091 2.750214 5.313165 6.718866 4.278387 7.857535 2.839176 9.235787 2.201552 10.419557 1.105670 11.746474 12.827312 2.709826 5.491666 5.201083 6.842492 7.065580 4.806044 4.466930 7.978894 7.783805 3.165429 2.621318 9.497586 9.329712 3.102264 2.537642 10.329437 10.530865 1.791886 0.000000 12.852728 14.515989 6.742034 5.337679 7.878620 4.303459 9.257302 2.868536 10.431367 2.224976 11.765694 1.102412 2.122012 14.137763 7.093304 6.859346 5.217338 5.521609 8.002817 7.799657 4.835960 4.483438 9.513431 9.343006 3.191832 2.633177 10.532567 10.383874 2.589821 3.121876 12.033812 11.904266 0.000000 14.638306 16.272287 8.470705 7.087546 9.650210 5.958418 11.013089 4.544740 12.212340 3.549707 13.533881 2.146814 1.095992 15.916629 8.575806 8.732250 7.213072 7.023219 9.601780 9.745092 6.107850 6.323436 11.090939 11.215147 4.437404 4.734500 12.181453 12.299762 4.165099 3.772134 13.663206 13.770932 2.466899 0.000000 13.813162 15.290335 7.588112 6.375817 8.874380 5.111108 10.115050 3.982946 11.402558 2.824629 12.627453 2.144772 1.097424 15.032433 7.477330 7.880435 6.775571 6.302471 8.820987 9.167849 4.946103 5.534982 10.029203 10.335333 3.859314 4.592510 11.368264 11.643683 3.553918 2.491573 12.626658 12.878364 3.111009 1.868166 0.000000 2.027782 2.096386 8.394159 9.610467 7.031831 10.956745 5.849344 12.189188 4.461406 13.526897 3.390319 14.743161 15.765764 1.106689 8.554124 8.561092 9.656951 9.650619 7.087967 7.093329 11.079680 11.086650 6.078982 6.085847 12.227925 12.230389 4.544390 4.549239 13.599194 13.641372 3.703788 3.708160 14.857884 16.645899 15.823117 0.000000 5.1719189 0.1007289 0.0998041 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= 167 167 167 167 167 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 8256 NPrTT= 40830 LenC2= 6442 LenP2D= 20624. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.26D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 167 167 167 167 167 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -619.678201050476 -619.716136483434 -0.037935432957 -619.936598246715 -0.220461763281 -619.101050728475 0.835547518240 -619.966994179119 -0.865943450645 -620.054801471605 -0.087807292486 -620.056684076373 -0.001882604768 -620.056846604932 -0.000162528559 -620.056857591275 -0.000010986343 -620.057093022972 -0.000235431696 -620.057092632274 0.000000390698 -620.057093205758 -0.000000573485 -620.057093208302 -0.000000002544 -620.057093227488 -0.000000019186 -620.057093229652 -0.000000002164 -620.057093229669 -0.000000000017 -620.057093229666 0.000000000004 -620.057093230 17 6.174212287366e+02 -3.050484470726e+03 1.009658881837e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136828. IVT= 122398 IEndB= 122398 NGot= 939524096 MDV= 794552989 LenX= 794552989 LenY= 794518692 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.08458414e-01 3.93306321e-01 9.47742927e-02 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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000545428 0.023734221 0.001124870 -0.028128750 -0.060592097 -0.003247706 0.000085026 0.006157206 0.000295261 0.000012328 -0.006078561 -0.000447879 -0.000320881 -0.005672648 -0.000301659 0.000382282 0.005937917 0.000392264 -0.000040760 0.003705798 0.000178119 -0.000568026 -0.003965558 -0.000601743 0.000272948 -0.003294105 -0.000172839 -0.000778621 -0.003373870 0.000730555 0.001483014 0.005945371 0.000286065 -0.014815649 -0.003663660 0.006780251 0.021954320 0.002355578 -0.009722041 0.019159310 0.041489314 0.002220959 0.000000764 0.000173763 -0.001912218 -0.000056041 0.000018591 0.001964318 -0.000050975 -0.000131314 0.001974401 0.000007902 -0.000050684 -0.001890598 -0.000072598 -0.000204412 -0.001837101 -0.000124586 -0.000311664 0.001818594 0.000075874 0.000171955 -0.001861895 0.000074178 -0.000169521 0.002076789 0.000429318 0.000189311 -0.001436448 0.000386944 0.000092805 0.001486323 0.000011849 -0.000479694 -0.001165645 -0.000085755 -0.000001672 0.002010905 -0.000544839 -0.003022983 -0.000847905 -0.000553806 -0.003037800 0.000554655 -0.002882092 0.001005595 0.001750920 0.001535109 0.001541556 -0.000011560 0.003162579 -0.003373534 -0.000266959 0.003134732 -0.003399606 0.000051695 0.002859818 0.005047067 0.003722478 0.008818536 0.009172280 0.003461455 -0.004896728 -0.010787460 -0.007237163 -0.010472151 0.004872515 0.000080484 0.060592097 0.009074925 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -620.066616322128 -620.066687075540 -0.000070753412 -620.066683557294 0.000003518246 -620.067014520112 -0.000330962818 -620.067014163305 0.000000356807 -620.067014640581 -0.000000477276 -620.067014692812 -0.000000052231 -620.067014708310 -0.000000015498 -620.067014710488 -0.000000002178 -620.067014710524 -0.000000000035 -620.067014710553 -0.000000000030 -620.067014711 11 6.168001250578e+02 -3.027699928992e+03 9.986060567647e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136828. IVT= 122398 IEndB= 122398 NGot= 939524096 MDV= 794552989 LenX= 794552989 LenY= 794518692 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 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2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13245 0.85926 0.95882 0.87443 0.98786 1.17929 1.24036 0.14318 0.38938 0.45822 1.13257 0.85916 0.97956 0.85895 1.29402 1.07338 0.99922 0.43581 0.22106 0.38020 1.17431 0.81421 0.72338 0.62004 0.85855 0.87776 0.91546 0.04879 0.14200 0.20823 1.17431 0.81421 0.72354 0.61985 0.85808 0.87801 0.91561 0.04861 0.14232 0.20998 1.17431 0.81422 0.72381 0.61957 0.85625 0.87844 0.91729 0.04525 0.13949 0.20984 1.17431 0.81422 0.72377 0.61878 0.85851 0.87816 0.91519 0.04621 0.14183 0.20218 1.17430 0.81424 0.72260 0.62295 0.85459 0.87946 0.91905 0.05870 0.13906 0.19619 1.17432 0.81423 0.72525 0.61652 0.85009 0.87815 0.91939 0.04045 0.13738 0.22575 1.17427 0.81422 0.72463 0.61744 0.85103 0.88525 0.93369 0.04746 0.12987 0.21107 1.17429 0.81421 0.72622 0.64931 0.86235 0.88215 0.92363 0.07548 0.13872 0.21023 1.17445 0.81414 0.74830 0.62782 0.76213 0.83434 0.97607 0.04495 0.09237 0.23693 1.17452 0.81412 0.76240 0.44654 0.87636 0.80623 0.87702 0.02516 0.14888 0.10378 1.17446 0.81429 0.75428 0.58513 0.89898 0.83064 0.87866 0.18773 0.27809 0.19551 1.17466 0.81417 0.81781 0.34615 0.84021 0.90620 0.71356 0.12041 0.09555 0.16066 0.51370 0.29155 0.51372 0.29168 0.51375 0.29224 0.51370 0.29013 0.51364 0.28970 0.51366 0.28984 0.51388 0.29000 0.51354 0.29539 0.51330 0.29034 0.51332 0.29009 0.51349 0.27414 0.51387 0.29120 0.51203 0.27212 0.51206 0.27192 0.50995 0.29150 0.51299 0.28199 0.51251 0.25224 0.51259 0.25236 0.51562 0.27231 0.51324 0.27267 0.51305 0.26974 0.50756 0.28379 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.223250 -0.233926 -0.382729 -0.384533 -0.378468 -0.373161 -0.381143 -0.381522 -0.388915 -0.456587 -0.311503 -0.035009 -0.597779 0.010623 0.194746 0.194601 0.194011 0.196172 0.196659 0.196497 0.196127 0.191064 0.196367 0.196592 0.212369 0.194929 0.215853 0.216023 0.198545 0.205020 0.235257 0.235052 0.212066 0.214087 0.217215 0.208649 0.00000 7.06665333e-01 4.31754104e-01 1.01964674e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7962 1.0974 0.2592 2.1208 -115.9871 -91.7368 -85.0868 -10.8463 -0.0188 1.0236 -18.3835 5.8668 12.5167 -10.8463 -0.0188 1.0236 71.1712 -0.5621 -1.3186 0.4356 118.5706 2.6373 -14.9822 -2.4145 0.4587 11.6524 -14624.2096 -317.5645 -179.6903 -699.6035 -66.8234 0.2849 -1.6312 27.5832 1.6240 -2383.8340 -2134.0057 -73.7741 55.3084 12.6895 0.5700 0 -620.0670147 8.117E-9 5.279E-5 -13.6676967,4.3618011,9.3058956,-8.0639562,-0.0139671,0.7610039 C01 [X(C12H22O2)] 0.7066653 0.4317541 0.1019647 @ 0.000320711 0.000006593 0.000020663 0.000047846 0.000083953 0.000008849 0.000004031 -0.000006935 0.000000282 -0.000007054 0.000006130 0.000000932 0.000005492 0.000002689 0.000000517 0.000000701 -0.000006253 0.000002128 -0.000044978 0.000035526 0.000001510 -0.000016188 0.000034862 -0.000011649 0.000095122 -0.000026516 0.000000504 -0.000012618 -0.000057410 -0.000005602 -0.000204266 0.000125614 -0.000009156 0.000011621 -0.000016815 -0.000004594 -0.000025092 -0.000012587 0.000059727 -0.000260868 -0.000179865 -0.000015410 -0.000001012 -0.000002673 -0.000001193 0.000001557 0.000000385 0.000007215 -0.000000837 0.000002004 0.000003351 0.000002944 -0.000001511 -0.000008123 -0.000002217 -0.000001034 -0.000008009 -0.000001156 0.000003477 0.000003164 -0.000003678 0.000000076 -0.000004126 0.000001316 0.000000484 0.000006357 0.000006560 -0.000008618 0.000000084 0.000007992 -0.000005114 0.000006778 0.000003793 -0.000008938 -0.000005074 -0.000003086 -0.000001106 0.000003500 -0.000012959 0.000000699 -0.000008691 -0.000006420 0.000004302 0.000004657 0.000011347 0.000028858 -0.000001728 0.000004786 0.000005740 -0.000004245 0.000026447 -0.000028244 0.000003506 0.000023654 -0.000016183 0.000009828 0.000004119 0.000017504 -0.000002411 0.000007701 0.000008254 -0.000026790 0.000002984 -0.000001639 -0.000027502 0.000011704 0.000014291 0.000000752 176.12719999999996 AuxInfo=1/0/N:13,12,10,8,6,4,3,5,7,9,11,14,2,1/CRV:1.3,2.3,12.3,13.1/rA:36OO1CCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s1s9;s10;s12;s1s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000244470 EM64L-G09RevD.01 24-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C12H22O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.12719999999996 0 1 AuxInfo=1/0/N:13,12,10,8,6,4,3,5,7,9,11,14,2,1/CRV:1.3,2.3,12.3,13.1/rA:36OO1CCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s1s9;s10;s12;s1s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26918.inp" -scrdir="/scratch/" chk=000244470-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 000244470 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000325 0.000054 0.046953 0.012674 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.806960e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 792.2267472385 184 424 184 55 55 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 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.12719999999996 AuxInfo=1/0/N:13,12,10,8,6,4,3,5,7,9,11,14,2,1/CRV:1.3,2.3,12.3,13.1/rA:36OO1CCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s1s9;s10;s12;s1s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.343272 0.000000 6.367906 7.827947 0.000000 7.589518 9.232326 1.545478 0.000000 5.009452 6.715241 1.545094 2.580327 0.000000 8.929009 10.396909 2.581229 1.545222 3.963251 0.000000 3.835225 5.272421 2.579772 3.962702 1.545489 5.160999 0.000000 10.169133 11.776657 3.963106 2.579771 5.160096 1.545144 6.506235 0.000000 2.436618 4.285930 3.958436 5.153543 2.573234 6.501789 1.547225 7.733301 0.000000 11.499563 12.969710 5.162117 3.965661 6.508851 2.580900 7.741879 1.552452 9.067163 0.000000 1.501186 2.796715 5.124301 6.470624 3.927237 7.705521 2.544534 9.034683 1.527535 10.286393 0.000000 12.723267 14.304783 6.477260 5.133926 7.714143 3.930926 9.041950 2.554562 10.287346 1.514175 11.577958 0.000000 13.750217 15.317740 7.518454 6.195009 8.757505 4.985733 10.073921 3.657733 11.320748 2.553726 12.603511 1.357139 0.000000 1.383975 1.247768 7.558377 8.855152 6.280754 10.137520 4.982801 11.431780 3.723376 12.717415 2.450565 13.982878 15.005083 0.000000 6.558338 7.826143 1.110136 2.179884 2.180427 2.809437 2.807360 4.250395 4.248506 5.277565 5.241263 6.661441 7.569212 7.666081 0.000000 6.562501 7.838730 1.110154 2.180115 2.180618 2.809537 2.810458 4.251439 4.250234 5.279501 5.246789 6.647339 7.769206 7.674513 1.776085 0.000000 7.664454 9.427193 2.180410 1.110161 2.808915 2.180045 4.251830 2.808631 5.270699 4.255972 6.652868 5.246638 6.418765 8.965521 3.095552 2.535752 0.000000 7.660731 9.416451 2.180204 1.110038 2.808699 2.179975 4.249551 2.807380 5.269167 4.253731 6.648282 5.264768 6.175499 8.958100 2.535120 3.095532 1.775784 0.000000 5.118111 6.967988 2.180045 2.807917 1.109875 4.250345 2.179842 5.276352 2.799054 6.687260 4.215243 7.800559 8.742582 6.426631 2.536640 3.095906 3.130531 2.578973 0.000000 5.120320 6.978134 2.180214 2.810868 1.109875 4.252425 2.180230 5.280224 2.798622 6.691289 4.218335 7.791603 8.919339 6.433221 3.095884 2.534885 2.582369 3.134865 1.776088 0.000000 9.065728 10.395208 2.809893 2.180509 4.251596 1.110084 5.278311 2.179996 6.682359 2.805372 7.783596 4.228344 5.062879 10.217891 2.580892 3.132439 3.095843 2.536346 4.444419 4.787057 0.000000 9.070324 10.406723 2.811619 2.180984 4.252941 1.110390 5.281778 2.180085 6.684958 2.807340 7.789153 4.203975 5.355254 10.225980 3.134956 2.582741 2.535764 3.096194 4.786475 4.445771 1.775980 0.000000 4.145982 5.273685 2.806957 4.247779 2.178775 5.276658 1.109845 6.682335 2.186381 7.816945 2.776116 9.172018 10.108833 5.147656 2.577000 3.134061 4.783602 4.438380 2.532782 3.094431 5.157886 5.459595 0.000000 4.149318 5.286921 2.806454 4.249638 2.179019 5.277820 1.109837 6.685196 2.186509 7.819925 2.780835 9.164148 10.261888 5.156214 3.128231 2.579817 4.444317 4.783202 3.094327 2.534472 5.455267 5.162555 1.776893 0.000000 10.229444 11.928461 4.257608 2.815270 5.285038 2.184556 6.691712 1.108397 7.817882 2.182230 9.169728 2.802303 3.618558 11.518731 4.449780 4.791313 3.137544 2.586742 5.165714 5.466077 2.540583 3.098226 6.812114 7.042725 0.000000 10.229625 11.933927 4.254419 2.812410 5.282396 2.181127 6.690110 1.109941 7.816244 2.186009 9.170145 2.769691 4.021383 11.521760 4.787909 4.446584 2.584269 3.135686 5.459749 5.166637 3.096198 2.534400 7.038731 6.813799 1.775847 0.000000 2.649125 4.666856 4.253645 5.278785 2.810599 6.687637 2.186769 7.818674 1.106933 9.202992 2.160949 10.359444 11.316475 3.959567 4.448495 4.790248 5.456256 5.158802 2.579838 3.130655 6.813507 7.042594 2.544238 3.102560 7.745535 7.944385 0.000000 2.650028 4.675379 4.256276 5.284866 2.815018 6.692284 2.186899 7.825793 1.106914 9.209566 2.161544 10.357161 11.458182 3.965352 4.791009 4.448958 5.166601 5.463798 3.138607 2.584233 7.044461 6.817716 3.102532 2.541163 7.954444 7.750869 1.778664 0.000000 11.576599 12.941868 5.247944 4.226464 6.658131 2.779793 7.788885 2.173726 9.166948 1.111370 10.314782 2.155066 3.243980 12.753887 5.422146 5.128395 4.426900 4.764102 7.010757 6.788182 3.096140 2.545749 7.905611 7.708161 3.088662 2.536443 9.432562 9.271067 0.000000 11.620931 12.986785 5.297714 4.265774 6.702332 2.827519 7.837777 2.189600 9.212194 1.107645 10.361995 2.158347 2.679215 12.797753 5.178094 5.480317 4.800211 4.452183 6.821854 7.056021 2.597265 3.155988 7.755042 7.961264 2.531219 3.101738 9.306377 9.482572 1.780385 0.000000 2.124373 2.737505 5.309843 6.712812 4.274417 7.852249 2.838187 9.228395 2.201280 10.412352 1.105646 11.747146 12.698573 2.703097 5.192062 5.496837 7.064199 6.829487 4.457588 4.805257 7.772902 7.981681 2.615133 3.171464 9.320708 9.490999 2.536858 3.102509 10.474362 10.369949 0.000000 2.124091 2.750215 5.313165 6.718865 4.278387 7.857535 2.839176 9.235787 2.201551 10.419556 1.105670 11.746474 12.827312 2.709826 5.491666 5.201083 6.842491 7.065579 4.806043 4.466930 7.978894 7.783805 3.165429 2.621317 9.497586 9.329712 3.102263 2.537641 10.329437 10.530865 1.791886 0.000000 12.852728 14.515990 6.742034 5.337679 7.878621 4.303459 9.257302 2.868537 10.431368 2.224976 11.765694 1.102413 2.122012 14.137763 7.093304 6.859347 5.217338 5.521609 8.002818 7.799657 4.835960 4.483438 9.513432 9.343007 3.191832 2.633178 10.532568 10.383875 2.589821 3.121876 12.033812 11.904266 0.000000 14.638306 16.272288 8.470705 7.087546 9.650209 5.958417 11.013089 4.544740 12.212340 3.549707 13.533881 2.146814 1.095992 15.916628 8.575806 8.732250 7.213072 7.023219 9.601780 9.745091 6.107850 6.323437 11.090939 11.215147 4.437404 4.734501 12.181453 12.299762 4.165098 3.772134 13.663206 13.770932 2.466898 0.000000 13.813162 15.290336 7.588112 6.375817 8.874380 5.111107 10.115049 3.982946 11.402558 2.824629 12.627453 2.144772 1.097425 15.032433 7.477330 7.880434 6.775571 6.302470 8.820987 9.167848 4.946103 5.534982 10.029203 10.335333 3.859314 4.592511 11.368264 11.643683 3.553917 2.491572 12.626658 12.878363 3.111009 1.868166 0.000000 2.027782 2.096386 8.394159 9.610467 7.031831 10.956746 5.849344 12.189188 4.461406 13.526896 3.390319 14.743161 15.765764 1.106689 8.554125 8.561092 9.656952 9.650619 7.087967 7.093330 11.079681 11.086650 6.078982 6.085846 12.227925 12.230389 4.544390 4.549239 13.599194 13.641373 3.703789 3.708160 14.857885 16.645899 15.823117 0.000000 C12H22O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.12719999999996 AuxInfo=1/0/N:13,12,10,8,6,4,3,5,7,9,11,14,2,1/CRV:1.3,2.3,12.3,13.1/rA:36OO1CCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s1s9;s10;s12;s1s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 5.1719199 0.1007289 0.0998041 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= 8256 NPrTT= 40830 LenC2= 6442 LenP2D= 20624. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.26D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 167 167 167 167 167 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -619.702696387075 -619.698980947946 0.003715439129 -619.913551706901 -0.214570758955 -619.214582294763 0.698969412138 -620.008819950081 -0.794237655318 -620.062141802165 -0.053321852084 -620.066151174987 -0.004009372821 -620.066697810886 -0.000546635899 -620.066708303226 -0.000010492340 -620.067003272223 -0.000294968997 -620.067002772287 0.000000499936 -620.067003434629 -0.000000662342 -620.067003439978 -0.000000005349 -620.067003445546 -0.000000005568 -620.067003446893 -0.000000001347 -620.067003446902 -0.000000000009 -620.067003446917 -0.000000000015 -620.067003447 17 6.168001711004e+02 -3.027700008520e+03 9.986060867339e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137140. IVT= 122710 IEndB= 122710 NGot= 939524096 MDV= 794552677 LenX= 794552677 LenY= 794518380 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= 17020 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523548 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148024989. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 7.10D-15 1.00D-09 XBig12= 1.66D+02 6.47D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 7.10D-15 1.00D-09 XBig12= 4.59D+01 2.41D+00. 108 vectors produced by pass 2 Test12= 7.10D-15 1.00D-09 XBig12= 1.77D-01 4.73D-02. 107 vectors produced by pass 3 Test12= 7.10D-15 1.00D-09 XBig12= 6.77D-05 1.03D-03. 46 vectors produced by pass 4 Test12= 7.10D-15 1.00D-09 XBig12= 3.74D-09 5.75D-06. 3 vectors produced by pass 5 Test12= 7.10D-15 1.00D-09 XBig12= 2.14D-13 7.96D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 480 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 196.216 -4.580 114.393 9.168 2.296 105.676 240.027 -15.927 206.690 22.606 5.416 189.265 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1403.100S 2018-01-24T12:31:22.000+01:00 -18.81330 -18.76967 -10.02736 -9.95853 -9.90333 -9.90229 -9.90067 -9.89489 -9.89429 -9.89133 -9.89131 -9.88999 -9.88991 -9.88776 -1.01175 -0.93732 -0.74141 -0.73046 -0.71066 -0.68377 -0.65180 -0.61592 -0.57720 -0.54016 -0.52984 -0.51697 -0.51517 -0.49157 -0.46378 -0.44784 -0.43009 -0.41649 -0.40679 -0.40128 -0.38646 -0.38058 -0.37521 -0.36774 -0.35613 -0.34899 -0.33794 -0.32504 -0.32070 -0.30818 -0.30451 -0.30057 -0.29320 -0.29017 -0.28320 -0.28123 -0.27654 -0.26718 -0.26341 -0.23456 -0.21942 -0.05546 -0.01942 0.04573 0.07785 0.07998 0.08354 0.09639 0.10467 0.11353 0.11849 0.12109 0.13043 0.13228 0.13541 0.14585 0.15348 0.15489 0.16450 0.16881 0.17068 0.17519 0.17915 0.18743 0.18960 0.19092 0.19384 0.19606 0.20675 0.21289 0.22412 0.22572 0.22954 0.23217 0.23788 0.24103 0.24749 0.25963 0.26764 0.28897 0.29447 0.29637 0.30219 0.30303 0.30925 0.31165 0.32206 0.32973 0.34000 0.34183 0.35628 0.35827 0.37160 0.37590 0.38242 0.38587 0.41112 0.42407 0.43165 0.44688 0.45314 0.46924 0.47590 0.48909 0.49183 0.50472 0.51364 0.52335 0.53269 0.54533 0.56242 0.59548 0.60141 0.61774 0.66784 0.67550 0.73820 0.77697 0.81198 0.81511 0.83383 0.84532 0.87551 0.88969 0.90395 0.94094 0.94854 0.96919 0.97584 0.97920 0.99059 0.99503 1.01340 1.01820 1.02823 1.05646 1.08572 1.11418 1.11683 1.13422 1.14626 1.15184 1.16174 1.16365 1.16923 1.17266 1.19155 1.21091 1.26208 1.30098 1.34088 1.37359 1.44270 1.53782 1.56969 1.68428 22.36491 22.41760 22.48208 22.53114 22.56754 22.60053 22.63140 22.65560 22.67192 22.68137 22.68751 22.69460 41.46202 41.48851 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.223250 -0.233926 -0.382719 -0.384528 -0.378468 -0.373168 -0.381138 -0.381503 -0.388901 -0.456565 -0.311515 -0.035027 -0.597799 0.010623 0.194745 0.194594 0.194010 0.196166 0.196655 0.196498 0.196129 0.191061 0.196367 0.196589 0.212363 0.194927 0.215850 0.216019 0.198539 0.205015 0.235258 0.235056 0.212079 0.214091 0.217224 0.208650 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 C C C C C C C C C C C C -0.223250 -0.233926 0.006620 0.005649 0.014685 0.014022 0.011817 0.025786 0.042968 -0.053011 0.158799 0.177052 -0.166484 0.219273 0.00000 7.05544603e-01 -4.37201742e-01 -8.51619859e-02 1.96216463e+02 -4.58026511e+00 1.14393441e+02 9.16811938e+00 2.29638231e+00 1.05675528e+02 -2.4210 0.0004 0.0008 0.0010 5.7400 15.1886 25.5478 27.8836 43.9168 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.1664 27.8741 37.0625 45.3177 60.8593 77.1515 85.0535 95.2367 121.0852 124.6689 143.5402 152.9439 155.3308 173.8933 232.4504 288.6722 335.1184 344.0786 386.6544 425.9374 476.6971 483.3995 637.7191 722.6114 728.6327 732.5011 743.0409 769.1622 813.3093 854.8120 873.2810 916.4756 938.0399 943.9863 960.4486 988.4404 994.1492 1001.7190 1010.3513 1033.5566 1040.3935 1059.1493 1072.5718 1078.1938 1080.5497 1101.3177 1109.3135 1150.3397 1175.4303 1201.2200 1209.0711 1233.3969 1241.3891 1261.8393 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1.0936 1.0966 1.0993 1.0998 8.5662 4.7636 1.0607 1.0588 1.0601 1.0591 1.0595 1.0597 1.0599 1.0963 1.0599 1.0979 1.0997 1.0566 1.0994 1.1029 1.0914 1.1040 1.1037 1.1044 1.0793 1.1082 1.0740 1.1146 0.0009 0.0023 0.0032 0.0031 0.0062 0.0097 0.0096 0.0142 0.0176 0.0209 0.0488 0.0318 0.0294 0.0624 0.1220 0.1664 0.1630 0.2513 0.2674 0.2520 0.4004 0.3915 0.3673 0.3266 0.3371 2.3707 0.3589 0.4013 0.4754 2.9521 0.5654 0.9309 0.6748 0.7187 0.8710 2.5157 1.1306 0.8369 0.8272 2.1289 1.1198 1.4193 1.9091 1.6869 1.4843 4.2350 2.9606 1.1115 1.5433 1.2333 1.1477 1.2201 1.1757 1.1715 1.2028 1.0586 1.1210 1.0592 1.1392 1.0938 1.1164 1.3037 1.3943 1.2679 1.5214 1.7542 1.7476 1.6646 1.4100 1.3680 1.3536 1.3497 1.3663 1.3661 1.3972 1.4143 1.4304 1.4395 13.2694 7.7106 5.4424 5.4379 5.4454 5.4520 5.4670 5.4919 5.5066 5.7599 5.5911 5.7931 5.8372 5.6192 5.8731 5.9326 5.9236 5.9927 6.0304 6.0527 5.9962 6.1910 6.0404 6.6965 0.6930 0.3792 0.6431 0.1142 0.1592 0.3280 0.1838 0.1821 0.1449 0.0785 1.5941 0.3249 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