Gaussian 09 GINC-KIMIK2022 CBGUSER 000296356 EM64L-G09RevD.01 17-Apr-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 172.13849999999996 0 1 AuxInfo=1/0/N:7,8,14,6,3,4,10,12,9,11,5,13,2,1/E:(1,2)(5,6)/CRV:7.3,8.3,9.3,10.3,11.3,12.3/rA:34OCCCC3CCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s4;s5;s5;s9;s10;s1s11s12;s11;s3;s3;s4;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s12;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25076.inp" -scrdir="/scratch/" chk=000296356.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 000296356 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 14 14 14 13 34 3 4 5 6 7 15 16 8 17 18 9 10 19 20 21 22 23 24 25 26 27 11 28 12 29 13 14 13 30 31 32 33 1.3816 0.9862 1.5584 1.5584 1.5275 1.5392 1.5257 1.1073 1.1069 1.5257 1.107 1.1073 1.4109 1.3984 1.0955 1.0953 1.0955 1.0958 1.0953 1.0979 1.0979 1.0953 1.0958 1.3948 1.0906 1.4006 1.089 1.4148 1.4912 1.3955 1.0849 1.0983 1.1022 1.0983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 3 3 3 4 4 5 2 2 2 7 7 15 2 2 2 8 8 17 2 2 9 2 2 2 19 19 20 3 3 3 22 22 23 4 4 4 25 25 26 5 5 11 5 5 12 9 9 13 10 10 13 1 1 11 11 11 11 31 31 32 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 34 4 5 6 5 6 6 7 15 16 15 16 16 8 17 18 17 18 18 9 10 10 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 11 28 28 12 29 29 13 14 14 13 30 30 11 12 12 31 32 33 32 33 33 111.4741 107.835 109.3148 108.7434 109.3066 108.7474 112.7715 113.6037 109.5516 109.0366 109.1253 109.5344 105.6869 113.604 109.0363 109.5499 109.5341 109.1252 105.689 118.7761 122.5296 118.6943 111.5972 111.0327 111.5988 107.1333 108.1211 107.133 111.7859 111.1092 111.4124 107.566 107.2203 107.5254 111.4123 111.109 111.7859 107.5252 107.2201 107.5668 121.9559 119.3591 118.685 121.003 120.8561 118.1409 117.5174 121.4949 120.9876 118.9138 120.1376 120.9487 115.9518 122.1326 121.9156 111.4319 111.678 111.433 107.13 107.8029 107.1266 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 34 34 4 4 4 5 5 5 6 6 6 3 3 3 5 5 5 6 6 6 3 3 4 4 6 6 3 3 3 4 4 4 5 5 5 2 2 2 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 2 2 10 10 2 2 9 9 5 5 28 28 5 5 29 29 9 9 14 14 9 9 9 13 13 13 10 10 30 30 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 13 13 13 13 11 12 7 15 16 7 15 16 7 15 16 8 17 18 8 17 18 8 17 18 9 10 9 10 9 10 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 11 28 11 28 12 29 12 29 13 14 13 14 13 30 13 30 1 12 1 12 31 32 33 31 32 33 1 11 1 11 179.9625 -0.0409 175.421 53.1037 -62.114 56.6838 -65.6335 179.1488 -66.8232 170.8595 55.6417 -175.4285 62.1068 -53.1123 -56.686 -179.1507 65.6301 66.8183 -55.6464 -170.8655 58.8673 -121.1385 -58.9508 121.0434 179.9586 -0.0472 60.874 -58.5767 -178.0282 178.0496 58.5988 -60.8526 -60.542 -179.9927 60.5558 61.7099 -178.1115 -58.2365 -175.7374 -55.5588 64.3162 -60.4798 59.6987 179.5738 58.2502 178.1248 -61.6958 -179.5603 -59.6857 60.4937 -64.3005 55.5741 175.7535 179.9969 -0.0036 0.0024 -179.998 -179.9989 -0.0007 -0.0046 179.9935 0.002 -179.9974 -179.9976 0.0031 0.0024 -179.9975 -179.9958 0.0043 179.9922 -0.0044 -0.0084 179.995 60.225 179.9963 -60.2361 -119.7744 -0.0031 119.7645 -179.9941 0.0023 0.0058 -179.9979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 188 204 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 34 34 34 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= 7750 NPrTT= 38580 LenC2= 7346 LenP2D= 24852. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 4.41D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00158 0.00240 0.00356 0.00418 0.00458 0.00574 0.00871 0.01357 0.01554 0.01934 0.01980 0.02006 0.02048 0.02069 0.02101 0.02116 0.02122 0.03319 0.03616 0.04740 0.04760 0.05037 0.05218 0.05288 0.05470 0.05476 0.05598 0.05609 0.05636 0.06002 0.07247 0.07271 0.08856 0.08876 0.12488 0.12623 0.13827 0.15166 0.15276 0.15849 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16022 0.16027 0.16109 0.16282 0.16450 0.22319 0.22418 0.22760 0.23701 0.24788 0.24896 0.24966 0.25422 0.27323 0.27603 0.28735 0.29852 0.30485 0.31635 0.32916 0.32950 0.32971 0.33116 0.33125 0.33436 0.33873 0.33890 0.33927 0.34106 0.34167 0.34173 0.34208 0.34214 0.34248 0.34494 0.34549 0.34977 0.35367 0.35693 0.39027 0.41348 0.42585 0.44880 0.45713 0.47102 0.49718 0.50368 RFO step: Lambda=-1.24689848D-07. 1 2 0.00067461 0.00000024 0.00000015 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 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 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 2.67146 1.86894 2.96938 2.96952 2.92281 2.92989 2.91707 2.09504 2.09719 2.91733 2.09726 2.09494 2.68597 2.67754 2.08730 2.09014 2.08690 2.08839 2.08963 2.08800 2.08783 2.08954 2.08810 2.67125 2.07436 2.66871 2.06688 2.68410 2.86974 2.66939 2.07624 2.09026 2.07957 2.09029 1.92556 1.86624 1.91772 1.89911 1.91522 1.90207 1.96096 2.02089 1.89550 1.88010 1.89854 1.91046 1.85094 2.02116 1.88161 1.89314 1.91019 1.89816 1.85229 2.09406 2.14677 2.04236 1.95589 1.91299 1.95592 1.87880 1.87897 1.87798 1.95375 1.92836 1.93900 1.87354 1.88353 1.88281 1.93833 1.92831 1.95312 1.88298 1.88440 1.87390 2.15617 2.08261 2.04440 2.11435 2.10101 2.06783 2.04968 2.11835 2.11516 2.09690 2.09063 2.09565 2.04647 2.12981 2.10690 1.93761 1.93880 1.93703 1.88807 1.87201 1.88794 3.13874 -0.00334 3.11724 0.97615 -1.02132 1.03969 -1.10140 -3.09886 -1.11396 3.02814 1.03067 -3.14148 0.99606 -1.00258 -1.06232 3.07522 1.07659 1.09166 -1.05398 -3.05262 1.00175 -2.14092 -1.04549 2.09503 3.11871 -0.02396 1.07315 -1.01161 -3.09536 3.10226 1.01750 -1.06624 -1.05444 -3.13920 1.06024 1.10578 -3.09035 -1.00128 -3.03794 -0.95088 1.13819 -1.02277 1.06429 -3.12983 0.98678 3.07561 -1.12050 3.11731 -1.07705 1.01003 -1.14947 0.93936 3.02644 -3.14117 -0.00143 0.00144 3.14118 -3.14083 0.00091 -0.00028 3.14146 -0.00166 3.13894 -3.14144 -0.00084 -0.00056 3.14158 3.14089 -0.00016 -3.14133 0.00074 0.00125 -3.13986 1.03721 3.13893 -1.04310 -2.10541 -0.00369 2.09746 -3.14077 0.00032 0.00028 3.14137 -0.00014 -0.00001 -0.00002 -0.00004 0.00004 -0.00003 -0.00004 -0.00002 0.00003 -0.00005 0.00003 0.00000 0.00004 -0.00003 0.00001 0.00003 0.00002 0.00002 0.00002 0.00002 0.00001 0.00002 0.00002 -0.00008 0.00001 0.00000 -0.00001 0.00003 -0.00007 -0.00006 0.00003 0.00002 0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00005 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00004 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 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 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00010 -0.00001 0.00002 -0.00003 -0.00004 0.00000 -0.00002 0.00001 0.00001 -0.00005 0.00000 0.00002 0.00005 -0.00005 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00005 0.00001 0.00003 0.00001 0.00007 -0.00001 -0.00003 0.00002 0.00001 0.00000 0.00001 0.00005 0.00001 -0.00002 0.00004 0.00008 -0.00008 -0.00004 0.00004 -0.00003 -0.00002 -0.00001 0.00000 0.00002 0.00001 -0.00007 0.00004 0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00002 0.00002 -0.00003 0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00004 0.00004 -0.00006 0.00000 0.00000 -0.00004 0.00004 -0.00001 0.00004 -0.00003 0.00001 0.00002 -0.00004 0.00003 -0.00003 0.00000 -0.00001 0.00005 -0.00004 0.00002 0.00000 0.00002 -0.00002 -0.00003 0.00000 0.00004 0.00004 0.00014 0.00015 0.00015 0.00004 0.00005 0.00006 0.00008 0.00008 0.00009 -0.00022 -0.00018 -0.00016 -0.00019 -0.00015 -0.00013 -0.00023 -0.00019 -0.00017 0.00065 0.00072 0.00060 0.00067 0.00066 0.00074 0.00041 0.00040 0.00039 0.00040 0.00039 0.00038 0.00042 0.00041 0.00041 -0.00071 -0.00071 -0.00070 -0.00072 -0.00073 -0.00072 -0.00071 -0.00071 -0.00070 0.00128 0.00132 0.00133 0.00120 0.00124 0.00125 0.00120 0.00124 0.00126 0.00005 0.00012 -0.00002 0.00004 -0.00008 -0.00008 -0.00001 -0.00001 0.00003 0.00004 -0.00003 -0.00002 0.00001 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00003 -0.00004 0.00017 0.00016 0.00018 0.00018 0.00017 0.00019 0.00000 0.00000 0.00000 0.00000 -0.00025 -0.00005 -0.00009 -0.00004 0.00018 -0.00007 -0.00010 -0.00004 0.00007 -0.00010 0.00008 -0.00003 0.00006 -0.00005 0.00003 0.00007 0.00003 0.00004 0.00003 0.00005 0.00005 0.00004 0.00003 -0.00008 0.00000 0.00004 -0.00003 0.00005 -0.00020 -0.00008 0.00004 0.00004 0.00007 0.00006 0.00007 -0.00009 0.00019 -0.00013 -0.00003 -0.00014 0.00019 -0.00004 -0.00006 0.00009 0.00000 0.00003 -0.00002 -0.00004 0.00007 -0.00014 0.00002 0.00004 0.00006 -0.00012 0.00014 -0.00003 0.00001 -0.00004 -0.00002 0.00004 0.00000 0.00001 -0.00007 0.00001 0.00004 0.00003 0.00000 -0.00001 0.00009 0.00000 -0.00013 -0.00005 0.00003 0.00006 -0.00001 -0.00006 0.00007 0.00002 0.00005 -0.00008 0.00004 -0.00002 -0.00002 0.00001 0.00004 -0.00005 -0.00007 0.00011 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0.00012 -0.00021 -0.00010 0.00005 0.00005 0.00008 0.00007 0.00011 -0.00008 0.00017 -0.00009 0.00005 -0.00022 0.00015 0.00000 -0.00009 0.00007 -0.00001 0.00003 -0.00001 -0.00003 0.00000 -0.00010 0.00002 0.00005 0.00006 -0.00014 0.00016 -0.00002 0.00004 -0.00006 -0.00002 0.00004 -0.00002 0.00003 -0.00006 -0.00002 0.00005 0.00003 -0.00001 0.00001 0.00009 -0.00001 -0.00009 -0.00001 -0.00003 0.00005 -0.00001 -0.00010 0.00011 0.00001 0.00010 -0.00011 0.00006 0.00000 -0.00006 0.00004 0.00001 -0.00005 -0.00008 0.00016 -0.00008 0.00007 0.00004 0.00010 -0.00007 -0.00002 -0.00013 -0.00005 0.00000 0.00030 0.00038 0.00040 0.00019 0.00027 0.00029 -0.00004 0.00004 0.00005 -0.00103 -0.00104 -0.00106 -0.00084 -0.00085 -0.00087 -0.00076 -0.00078 -0.00079 0.00068 0.00023 0.00064 0.00020 0.00078 0.00034 0.00076 0.00072 0.00073 0.00049 0.00045 0.00047 0.00050 0.00046 0.00048 0.00006 0.00005 0.00008 -0.00007 -0.00007 -0.00004 -0.00006 -0.00007 -0.00004 0.00023 0.00026 0.00027 0.00023 0.00026 0.00027 0.00034 0.00037 0.00038 -0.00020 -0.00020 0.00022 0.00021 0.00019 0.00027 -0.00025 -0.00016 -0.00008 -0.00009 -0.00007 -0.00008 0.00014 0.00012 0.00006 0.00004 0.00001 -0.00004 0.00002 -0.00003 -0.00065 -0.00067 -0.00074 -0.00067 -0.00068 -0.00076 -0.00004 0.00001 -0.00002 0.00003 2.67111 1.86888 2.96931 2.96945 2.92294 2.92982 2.91695 2.09501 2.09727 2.91718 2.09734 2.09494 2.68608 2.67744 2.08734 2.09022 2.08695 2.08845 2.08967 2.08806 2.08787 2.08960 2.08816 2.67111 2.07436 2.66878 2.06686 2.68422 2.86953 2.66929 2.07629 2.09031 2.07964 2.09036 1.92567 1.86615 1.91789 1.89902 1.91527 1.90186 1.96111 2.02089 1.89541 1.88017 1.89854 1.91049 1.85094 2.02114 1.88161 1.89304 1.91021 1.89821 1.85235 2.09392 2.14693 2.04234 1.95593 1.91293 1.95590 1.87885 1.87895 1.87800 1.95370 1.92834 1.93904 1.87357 1.88351 1.88281 1.93842 1.92830 1.95303 1.88297 1.88437 1.87396 2.15616 2.08252 2.04451 2.11436 2.10111 2.06772 2.04974 2.11835 2.11510 2.09695 2.09064 2.09560 2.04639 2.12997 2.10683 1.93769 1.93883 1.93712 1.88800 1.87199 1.88781 3.13869 -0.00334 3.11754 0.97653 -1.02092 1.03988 -1.10112 -3.09857 -1.11401 3.02817 1.03072 3.14067 0.99502 -1.00364 -1.06316 3.07437 1.07572 1.09090 -1.05476 -3.05341 1.00242 -2.14068 -1.04484 2.09523 3.11950 -0.02361 1.07390 -1.01090 -3.09462 3.10275 1.01795 -1.06578 -1.05394 -3.13874 1.06072 1.10583 -3.09030 -1.00120 -3.03800 -0.95095 1.13815 -1.02283 1.06422 -3.12987 0.98701 3.07587 -1.12023 3.11754 -1.07678 1.01029 -1.14913 0.93974 3.02681 -3.14137 -0.00163 0.00165 3.14139 -3.14065 0.00118 -0.00053 3.14129 -0.00174 3.13885 -3.14151 -0.00093 -0.00042 -3.14148 3.14094 -0.00012 -3.14132 0.00070 0.00127 -3.13989 1.03656 3.13826 -1.04384 -2.10608 -0.00438 2.09671 -3.14081 0.00034 0.00025 3.14140 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000143 0.000020 0.002462 0.000675 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.657949e-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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 14 14 14 13 34 3 4 5 6 7 15 16 8 17 18 9 10 19 20 21 22 23 24 25 26 27 11 28 12 29 13 14 13 30 31 32 33 1.4137 0.989 1.5713 1.5714 1.5467 1.5504 1.5436 1.1086 1.1098 1.5438 1.1098 1.1086 1.4214 1.4169 1.1046 1.1061 1.1043 1.1051 1.1058 1.1049 1.1048 1.1057 1.105 1.4136 1.0977 1.4122 1.0937 1.4204 1.5186 1.4126 1.0987 1.1061 1.1005 1.1061 -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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 13 3 3 3 4 4 5 2 2 2 7 7 15 2 2 2 8 8 17 2 2 9 2 2 2 19 19 20 3 3 3 22 22 23 4 4 4 25 25 26 5 5 11 5 5 12 9 9 13 10 10 13 1 1 11 11 11 11 31 31 32 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 34 4 5 6 5 6 6 7 15 16 15 16 16 8 17 18 17 18 18 9 10 10 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 11 28 28 12 29 29 13 14 14 13 30 30 11 12 12 31 32 33 32 33 33 110.3262 106.9274 109.8771 108.8108 109.734 108.9806 112.3547 115.7887 108.604 107.7216 108.7785 109.4614 106.0513 115.8041 107.8083 108.4688 109.4457 108.7564 106.1287 119.9805 123.0007 117.0187 112.0642 109.6063 112.0658 107.6475 107.6573 107.6001 111.9418 110.4869 111.0963 107.3457 107.9181 107.8769 111.0581 110.4841 111.9057 107.8871 107.9684 107.3667 123.5395 119.3248 117.1356 121.1431 120.3793 118.4777 117.4381 121.3723 121.1895 120.1438 119.7843 120.0719 117.2541 122.0292 120.7167 111.017 111.0848 110.9834 108.1785 107.2583 108.1708 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 34 34 4 4 4 5 5 5 6 6 6 3 3 3 5 5 5 6 6 6 3 3 4 4 6 6 3 3 3 4 4 4 5 5 5 2 2 2 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 2 2 10 10 2 2 9 9 5 5 28 28 5 5 29 29 9 9 14 14 9 9 9 13 13 13 10 10 30 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 13 13 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 13 13 13 11 12 7 15 16 7 15 16 7 15 16 8 17 18 8 17 18 8 17 18 9 10 9 10 9 10 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 11 28 11 28 12 29 12 29 13 14 13 14 13 30 13 30 1 12 1 12 31 32 33 31 32 33 1 11 1 179.8365 -0.1912 178.6045 55.9294 -58.517 59.5697 -63.1053 -177.5518 -63.8254 173.4996 59.0531 180.0063 57.0698 -57.4435 -60.8663 176.1972 61.6839 62.5477 -60.3887 -174.902 57.3959 -122.6657 -59.902 120.0364 178.689 -1.3726 61.4867 -57.9613 -177.3508 177.7462 58.2982 -61.0913 -60.4149 -179.8629 60.7475 63.3563 -177.064 -57.3692 -174.0609 -54.4812 65.2136 -58.6006 60.9791 -179.3261 56.5384 176.2195 -64.2 178.6086 -61.7103 57.8702 -65.8596 53.8215 173.402 -179.9757 -0.0817 0.0822 179.9762 -179.9564 0.0521 -0.0163 179.9923 -0.0952 179.8478 -179.9913 -0.0484 -0.0321 -180.0007 179.9595 -0.0091 -179.985 0.0424 0.0719 -179.9007 59.4278 179.8475 -59.7651 -120.6313 -0.2116 120.1757 -179.9527 0.0186 0.0159 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 172.13849999999996 AuxInfo=1/0/N:7,8,14,6,3,4,10,12,9,11,5,13,2,1/E:(1,2)(5,6)/CRV:7.3,8.3,9.3,10.3,11.3,12.3/rA:34OCCCC3CCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s4;s5;s5;s9;s10;s1s11s12;s11;s3;s3;s4;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s12;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.702341 0.000000 6.363765 1.558354 0.000000 6.363641 1.558351 2.518827 0.000000 4.176323 1.527457 2.517183 2.517052 0.000000 6.502042 1.539200 2.517757 2.517818 2.553869 0.000000 6.246178 2.580758 1.525718 3.910782 2.995245 3.093739 0.000000 6.246063 2.580764 3.910796 1.525723 2.995106 3.093771 5.147813 0.000000 3.639088 2.529520 3.036633 3.037210 1.410863 3.860954 3.543709 3.544855 0.000000 3.691015 2.566295 3.627311 3.626509 1.398405 2.885203 3.696134 3.694591 2.416744 0.000000 2.370964 3.831606 4.338434 4.338764 2.453350 5.006859 4.559779 4.560574 1.394770 2.820825 0.000000 2.430532 3.852623 4.775028 4.774361 2.436199 4.284324 4.678042 4.676746 2.797502 1.400637 2.457014 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AuxInfo=1/0/N:7,8,14,6,3,4,10,12,9,11,5,13,2,1/E:(1,2)(5,6)/CRV:7.3,8.3,9.3,10.3,11.3,12.3/rA:34OCCCC3CCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s4;s5;s5;s9;s10;s1s11s12;s11;s3;s3;s4;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s12;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.813151 0.000000 6.493349 1.571327 0.000000 6.491365 1.571404 2.525122 0.000000 4.267636 1.546685 2.552246 2.550071 0.000000 6.603332 1.550430 2.538504 2.541256 2.572974 0.000000 6.467549 2.638642 1.543649 3.957506 3.108977 3.131971 0.000000 6.488920 2.639044 3.957897 1.543784 3.119265 3.122847 5.259395 0.000000 3.701358 2.570909 3.087007 3.106039 1.421353 3.899364 3.660019 3.716866 0.000000 3.755080 2.605189 3.691725 3.670984 1.416894 2.918605 3.851059 3.820573 2.420247 0.000000 2.419699 3.897711 4.413470 4.426999 2.497716 5.069821 4.713230 4.766439 1.413563 2.847274 0.000000 2.472252 3.900936 4.847327 4.830540 2.464074 4.329495 4.850357 4.832352 2.793549 1.412220 2.462219 0.000000 1.413678 4.400430 5.135633 5.133066 2.854378 5.219844 5.211978 5.230557 2.421967 2.448122 1.420365 1.412583 0.000000 2.854494 5.122408 5.397711 5.423407 3.885054 6.437108 5.718261 5.798604 2.557220 4.365839 1.518601 3.859130 2.560790 0.000000 6.348120 2.193101 1.108650 2.696427 2.800697 3.493213 2.171122 4.166254 2.792121 4.118647 4.078965 5.080537 5.062252 4.795433 0.000000 7.571425 2.182272 1.109784 2.705310 3.497848 2.734840 2.180824 4.168354 4.097064 4.593178 5.464340 5.838799 6.197921 6.406563 1.772318 0.000000 7.568569 2.183518 2.694122 1.109823 3.496524 2.750964 4.167223 2.180769 4.103488 4.583479 5.468599 5.829883 6.195029 6.416792 2.966244 2.398749 0.000000 6.323460 2.191351 2.707228 1.108597 2.783907 3.495133 4.166109 2.170913 2.794307 4.084109 4.072395 5.044919 5.037925 4.803994 2.404317 3.003327 1.773207 0.000000 6.536809 2.215959 2.813795 3.525427 2.858167 1.104551 2.814654 4.150544 4.204980 2.876036 5.234775 4.204318 5.209984 6.647053 3.847914 3.124638 3.761702 4.367866 0.000000 7.667794 2.185877 2.747734 2.753972 3.523055 1.106057 3.453605 3.442906 4.736605 4.017620 6.003456 5.429681 6.271418 7.293682 3.730771 2.476989 2.498703 3.742458 1.784414 0.000000 6.541984 2.215817 3.523027 2.813842 2.860687 1.104339 4.158984 2.800992 4.218835 2.863017 5.248036 4.197111 5.214415 6.666745 4.366904 3.746591 3.141642 3.842930 1.783139 1.783704 0.000000 6.966065 2.953383 2.208858 4.358135 3.554589 2.860270 1.105130 5.528235 4.407242 3.998465 5.433592 5.087244 5.707103 6.579641 3.105655 2.537696 4.460135 4.804931 2.251542 3.089162 3.876570 0.000000 7.201342 3.582793 2.190992 4.715189 4.088162 4.129670 1.105784 6.126868 4.401673 4.900682 5.398932 5.807272 6.020419 6.197668 2.478765 2.531429 4.788948 4.771706 3.829840 4.273507 5.193294 1.781218 0.000000 5.519920 2.895157 2.198073 4.303642 2.771142 3.522994 1.104922 5.458672 3.152762 3.324679 3.957085 4.079731 4.347922 4.968394 2.557158 3.107406 4.759736 4.417997 3.106224 4.119027 4.396588 1.787042 1.787102 0.000000 5.545126 2.888853 4.307425 2.197640 2.776971 3.494528 5.453976 1.104830 3.229134 3.270714 4.030419 4.044425 4.368858 5.079499 4.435962 4.763596 3.106900 2.560656 4.367176 4.092630 3.065054 5.777426 6.379231 5.428633 0.000000 7.206469 3.582697 4.715546 2.191041 4.088894 4.128759 6.126265 1.105738 4.447069 4.861009 5.439773 5.774585 6.023399 6.271554 4.763964 4.798623 2.536060 2.474352 5.191543 4.276114 3.825208 6.460191 6.904295 6.375841 1.787106 0.000000 7.016282 2.959702 4.353956 2.208407 3.583156 2.856102 5.532355 1.104973 4.474003 3.994848 5.504234 5.099512 5.752901 6.672315 4.799716 4.443131 2.532385 3.104616 3.875499 3.070488 2.251116 5.583079 6.457767 5.798561 1.787411 1.781294 0.000000 4.565669 2.758525 2.902450 2.942100 2.180244 4.272032 3.713842 3.801901 1.097702 3.420373 2.149079 3.891099 3.406544 2.723632 2.250324 3.795946 3.811354 2.285931 4.703206 4.913486 4.723285 4.615333 4.255836 3.412206 3.527762 4.339504 4.699866 0.000000 4.628364 2.834565 3.988802 3.956501 2.184337 2.526775 4.059723 3.995779 3.424206 1.093747 3.940685 2.159546 3.428014 5.459284 4.650776 4.724788 4.709968 4.610553 2.314194 3.609508 2.280256 3.907317 5.154835 3.702455 3.604448 5.086103 3.864593 4.343185 0.000000 2.724154 4.781370 5.766167 5.742389 3.454400 4.938299 5.636496 5.600005 3.892244 2.177838 3.456291 1.098699 2.181262 4.740484 6.096072 6.719402 6.707003 6.054256 4.682347 6.041239 4.668340 5.716059 6.605182 4.852547 4.790979 6.552883 5.710674 4.989795 2.479512 0.000000 3.621637 5.309986 5.661381 5.283463 4.232523 6.696038 6.241130 5.539962 2.878185 4.871473 2.175893 4.505052 3.293641 1.106116 4.967346 6.573985 6.255119 4.536121 7.072794 7.477980 6.867718 7.132619 6.716108 5.634518 4.839990 5.827841 6.505082 2.779061 5.947274 5.414218 0.000000 2.364148 6.027375 6.372250 6.391189 4.669384 7.241961 6.564245 6.632831 3.466106 4.876154 2.172454 4.066431 2.656739 1.100459 5.833012 7.412157 7.418902 5.832372 7.374152 8.163082 7.391268 7.367218 7.057184 5.714860 5.809441 7.116863 7.453684 3.789570 5.944675 4.755432 1.787178 0.000000 3.617518 5.310867 5.257516 5.700717 4.232208 6.686790 5.442099 6.331264 2.879868 4.869277 2.175485 4.501878 3.290670 1.106135 4.537969 6.247185 6.594027 5.005626 6.831741 7.470022 7.082676 6.392319 5.736263 4.701584 5.754145 6.808112 7.223995 2.783177 5.944660 5.410236 1.781295 1.787106 0.000000 0.989000 6.253638 7.025478 7.015052 4.720196 6.841510 6.907084 6.908041 4.406599 3.924225 3.254742 2.520906 1.986939 3.839362 7.009618 8.089629 8.082471 6.976729 6.684768 7.936273 6.683874 7.272235 7.696030 5.949036 5.944399 7.678791 7.304737 5.359117 4.620616 2.347272 4.583386 3.326749 4.579842 0.000000 1.0105165 0.4186193 0.4062504 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= 178 178 178 178 178 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 7750 NPrTT= 38580 LenC2= 7333 LenP2D= 24664. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 4.71D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 177 178 178 178 178 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -581.436921041658 -581.547129916714 -0.110208875056 -581.784387708928 -0.237257792214 -581.790950438335 -0.006562729407 -581.807946100897 -0.016995662562 -581.808543896138 -0.000597795242 -581.808573121109 -0.000029224970 -581.808581436313 -0.000008315204 -581.808577162434 0.000004273879 -581.808577260940 -0.000000098505 -581.808577596033 -0.000000335094 -581.808577803340 -0.000000207306 -581.808577819171 -0.000000015831 -581.808577819641 -0.000000000470 -581.808577819732 -0.000000000092 -581.808577819734 -0.000000000002 -581.808577819743 -0.000000000009 -581.808577820 17 5.792855968539e+02 -3.214903820122e+03 1.122712865765e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772953. IVT= 117978 IEndB= 117978 NGot= 939524096 MDV= 806715924 LenX= 806715924 LenY= 806683083 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.43037979e-02 2.62415734e-02 4.34259562e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.023616443 0.000642295 0.002210688 0.007663158 -0.000650828 -0.005130882 0.001828509 -0.000799722 -0.003326697 0.002000014 0.000317250 -0.003224607 0.009749305 -0.000505540 -0.003720831 -0.001671895 0.000207656 0.001337480 -0.001769448 0.005349616 0.000055657 -0.002008474 -0.005230175 0.000773569 0.003611387 0.000018281 0.001968413 0.001724918 0.000532935 0.009147487 -0.000451144 0.000306086 0.004233840 0.003398720 -0.000060602 0.000146237 0.003400968 -0.000400595 -0.005717595 -0.014094983 -0.000116979 -0.006685469 -0.000917833 -0.000682968 -0.000322374 0.001746137 -0.001390768 0.000373007 0.001794864 0.001365438 0.000146906 -0.000974355 0.000731421 -0.000521189 -0.001177087 0.004045548 0.004172487 0.006297542 -0.000325446 -0.003344805 -0.001346201 -0.003368335 0.004526266 0.003212050 0.001906108 0.004867808 0.002331783 0.005162959 -0.003949685 -0.004244084 -0.000110779 -0.000056728 -0.004344039 0.000313543 -0.000048077 0.002109660 -0.005737837 -0.003248723 0.003133652 -0.001402042 0.005077927 0.000544255 -0.000286158 -0.003961714 0.002526029 0.000025560 0.001796740 -0.004266469 0.000595582 0.007834798 0.001713495 -0.003700407 -0.003522003 0.000940831 0.000004585 0.000561172 0.001865964 0.003156562 -0.003942689 -0.000710786 0.000087753 0.001493588 0.023616443 0.004184014 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -581.813899701696 -581.813911535382 -0.000011833686 -581.813911497553 0.000000037829 -581.813911567917 -0.000000070365 -581.813911572158 -0.000000004241 -581.813911572966 -0.000000000808 -581.813911573013 -0.000000000047 -581.813911573014 -0.000000000001 -581.813911573 8 5.786552038131e+02 -3.186295285466e+03 1.108773400217e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772953. IVT= 117978 IEndB= 117978 NGot= 939524096 MDV= 806715924 LenX= 806715924 LenY= 806683083 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 1.13230 0.85945 0.94724 0.89859 1.03667 1.31923 1.09816 0.30972 0.53495 0.30896 1.17440 0.81391 0.72269 0.54567 0.84526 0.85808 0.85829 0.02100 -0.01945 -0.02238 1.17434 0.81417 0.72424 0.63789 0.90730 0.85163 0.88254 0.16921 0.04833 0.16084 1.17434 0.81417 0.72435 0.63757 0.90851 0.84855 0.88421 0.16837 0.04870 0.16111 1.17439 0.81391 0.74903 0.43946 0.90048 0.77071 0.90943 -0.14182 0.21884 -0.32144 1.17424 0.81423 0.72113 0.73593 0.90202 0.92069 0.88713 0.24574 0.23968 0.17589 1.17424 0.81434 0.72208 0.70008 0.92421 0.87155 0.91075 0.24135 0.15331 0.21403 1.17424 0.81434 0.72210 0.69996 0.92358 0.87761 0.90541 0.24088 0.16377 0.20478 1.17435 0.81389 0.74599 0.57807 0.91672 0.77348 0.93230 0.09661 0.24927 0.23012 1.17437 0.81400 0.74889 0.57198 0.91590 0.76746 0.93435 0.05496 0.25720 0.16817 1.17436 0.81395 0.75053 0.41600 0.91844 0.78146 0.88981 -0.12847 0.23118 -0.13970 1.17432 0.81410 0.74209 0.53974 0.91960 0.80858 0.90784 0.12347 0.28674 0.09879 1.17445 0.81389 0.76948 0.37313 0.74725 0.81946 0.96192 0.01754 0.20677 0.00193 1.17417 0.81431 0.72150 0.73414 0.92926 0.92063 0.88640 0.23600 0.21795 0.19029 0.51640 0.28950 0.51415 0.29365 0.51414 0.29392 0.51632 0.28775 0.51252 0.26454 0.51153 0.27229 0.51282 0.26489 0.51260 0.27275 0.51111 0.27794 0.50966 0.25312 0.50970 0.25328 0.51109 0.27765 0.51270 0.27250 0.51747 0.25608 0.51895 0.23492 0.51404 0.27488 0.50825 0.26662 0.50771 0.22497 0.50821 0.26657 0.48519 0.16083 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 O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.445271 0.202537 -0.370494 -0.369892 0.487018 -0.816674 -0.725934 -0.726651 -0.510800 -0.407280 0.292442 -0.415261 0.114169 -0.824652 0.194092 0.192200 0.191931 0.195927 0.222943 0.216186 0.222292 0.214643 0.210947 0.237217 0.237017 0.211258 0.214799 0.226450 0.246133 0.211073 0.225134 0.267315 0.225212 0.353974 0.00000 1.63467455e-01 1.36358595e-02 4.07424486e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4155 0.0347 1.0356 1.1164 -84.5525 -90.7037 -78.5673 -0.4060 -6.1082 0.7322 0.0553 -6.0959 6.0406 -0.4060 -6.1082 0.7322 -30.3271 -1.7919 14.2665 -6.4436 1.2590 30.6585 -32.3194 1.1787 -2.6979 -1.9503 -2647.2058 -918.3081 -742.2278 13.0274 -158.8078 21.8739 12.7627 -58.2798 13.6251 -613.0324 -498.6236 -279.6596 11.2343 -5.9240 3.3484 0 -581.8139116 8.271E-9 3.643E-5 0.0411195,-4.5321353,4.4910157,-0.3018583,-4.5412603,0.5443451 C01 [X(C13H20O1)] 0.1634675 0.0136359 0.4074245 @ 0.000135570 -0.000003216 -0.000019778 -0.000014072 0.000010517 -0.000047611 0.000008949 0.000020366 0.000022413 0.000000016 -0.000040470 0.000040752 -0.000009909 0.000034742 0.000090823 -0.000011386 -0.000007215 -0.000032574 0.000000989 -0.000041667 -0.000020165 0.000000141 0.000054212 -0.000017627 -0.000115681 -0.000020546 -0.000025751 0.000020436 -0.000013022 -0.000041216 0.000073323 -0.000010811 -0.000072123 0.000001286 -0.000001338 -0.000092862 -0.000154320 0.000017321 0.000112350 0.000054453 -0.000008080 0.000076617 -0.000001618 -0.000006048 0.000019865 0.000026349 -0.000002160 -0.000006408 0.000026754 0.000005742 0.000002808 -0.000018151 0.000008942 0.000015754 -0.000015601 0.000010472 0.000011777 0.000030301 0.000002454 -0.000015335 -0.000007855 -0.000014068 0.000011535 0.000010128 -0.000000748 0.000013517 0.000009452 0.000004463 -0.000022249 -0.000019928 -0.000000996 -0.000001189 -0.000009504 -0.000001697 0.000008064 0.000011198 -0.000012554 -0.000010967 0.000010098 0.000014393 0.000030668 0.000012535 -0.000007587 -0.000004398 -0.000026075 0.000006240 0.000001201 -0.000018976 0.000008294 0.000022308 0.000011607 -0.000016855 -0.000017641 -0.000020679 -0.000006022 0.000003926 -0.000003171 0.000016441 -0.000018725 0.000003340 0.000000499 -0.000017760 172.13849999999996 AuxInfo=1/0/N:7,8,14,6,3,4,10,12,9,11,5,13,2,1/E:(1,2)(5,6)/CRV:7.3,8.3,9.3,10.3,11.3,12.3/rA:34OCCCC3CCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s4;s5;s5;s9;s10;s1s11s12;s11;s3;s3;s4;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s12;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000296356 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C13H20O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.13849999999996 0 1 AuxInfo=1/0/N:7,8,14,6,3,4,10,12,9,11,5,13,2,1/E:(1,2)(5,6)/CRV:7.3,8.3,9.3,10.3,11.3,12.3/rA:34OCCCC3CCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s4;s5;s5;s9;s10;s1s11s12;s11;s3;s3;s4;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s12;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25636.inp" -scrdir="/scratch/" chk=000296356-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 000296356 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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| 0.000247 0.000073 0.093846 0.029746 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.828140e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 917.0527555346 180 416 180 53 53 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 34 34 34 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 0 172.13849999999996 AuxInfo=1/0/N:7,8,14,6,3,4,10,12,9,11,5,13,2,1/E:(1,2)(5,6)/CRV:7.3,8.3,9.3,10.3,11.3,12.3/rA:34OCCCC3CCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s4;s5;s5;s9;s10;s1s11s12;s11;s3;s3;s4;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s12;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.813151 0.000000 6.493349 1.571327 0.000000 6.491366 1.571404 2.525122 0.000000 4.267636 1.546685 2.552246 2.550071 0.000000 6.603333 1.550429 2.538503 2.541256 2.572974 0.000000 6.467549 2.638642 1.543648 3.957505 3.108976 3.131970 0.000000 6.488920 2.639044 3.957898 1.543784 3.119265 3.122847 5.259395 0.000000 3.701359 2.570909 3.087007 3.106039 1.421353 3.899364 3.660018 3.716866 0.000000 3.755081 2.605188 3.691724 3.670984 1.416894 2.918606 3.851058 3.820573 2.420247 0.000000 2.419699 3.897711 4.413470 4.426999 2.497716 5.069821 4.713230 4.766439 1.413563 2.847273 0.000000 2.472253 3.900936 4.847327 4.830540 2.464074 4.329496 4.850357 4.832352 2.793549 1.412220 2.462219 0.000000 1.413678 4.400429 5.135633 5.133066 2.854378 5.219844 5.211977 5.230557 2.421967 2.448121 1.420365 1.412583 0.000000 2.854494 5.122409 5.397711 5.423408 3.885054 6.437109 5.718260 5.798604 2.557221 4.365839 1.518601 3.859130 2.560790 0.000000 6.348120 2.193101 1.108650 2.696427 2.800697 3.493213 2.171121 4.166254 2.792121 4.118647 4.078965 5.080537 5.062252 4.795433 0.000000 7.571425 2.182272 1.109785 2.705310 3.497848 2.734840 2.180824 4.168354 4.097064 4.593178 5.464340 5.838800 6.197921 6.406564 1.772318 0.000000 7.568569 2.183518 2.694122 1.109823 3.496524 2.750963 4.167222 2.180769 4.103488 4.583479 5.468598 5.829883 6.195030 6.416793 2.966244 2.398748 0.000000 6.323460 2.191351 2.707228 1.108597 2.783907 3.495134 4.166109 2.170913 2.794307 4.084109 4.072394 5.044919 5.037925 4.803995 2.404317 3.003327 1.773207 0.000000 6.536809 2.215959 2.813795 3.525427 2.858167 1.104551 2.814654 4.150544 4.204980 2.876036 5.234775 4.204318 5.209984 6.647054 3.847914 3.124638 3.761702 4.367866 0.000000 7.667794 2.185877 2.747734 2.753972 3.523055 1.106057 3.453606 3.442907 4.736606 4.017620 6.003456 5.429681 6.271418 7.293683 3.730771 2.476989 2.498704 3.742459 1.784414 0.000000 6.541984 2.215817 3.523027 2.813842 2.860686 1.104339 4.158984 2.800992 4.218834 2.863017 5.248035 4.197111 5.214414 6.666744 4.366903 3.746591 3.141641 3.842930 1.783138 1.783704 0.000000 6.966066 2.953383 2.208858 4.358135 3.554590 2.860270 1.105130 5.528235 4.407243 3.998465 5.433593 5.087245 5.707103 6.579642 3.105655 2.537695 4.460135 4.804931 2.251543 3.089163 3.876570 0.000000 7.201342 3.582794 2.190992 4.715190 4.088162 4.129671 1.105785 6.126868 4.401673 4.900682 5.398932 5.807273 6.020419 6.197668 2.478765 2.531430 4.788948 4.771706 3.829840 4.273507 5.193294 1.781218 0.000000 5.519920 2.895157 2.198074 4.303643 2.771142 3.522994 1.104922 5.458673 3.152761 3.324679 3.957085 4.079731 4.347922 4.968393 2.557158 3.107407 4.759736 4.417997 3.106224 4.119028 4.396588 1.787042 1.787102 0.000000 5.545126 2.888854 4.307425 2.197640 2.776971 3.494528 5.453976 1.104830 3.229135 3.270715 4.030418 4.044425 4.368858 5.079500 4.435963 4.763596 3.106901 2.560657 4.367176 4.092630 3.065053 5.777426 6.379232 5.428633 0.000000 7.206470 3.582698 4.715546 2.191041 4.088895 4.128760 6.126265 1.105738 4.447070 4.861009 5.439773 5.774585 6.023399 6.271555 4.763964 4.798623 2.536060 2.474353 5.191543 4.276114 3.825208 6.460192 6.904295 6.375842 1.787106 0.000000 7.016283 2.959702 4.353956 2.208408 3.583156 2.856102 5.532355 1.104974 4.474003 3.994848 5.504234 5.099512 5.752901 6.672315 4.799716 4.443131 2.532386 3.104617 3.875498 3.070488 2.251115 5.583079 6.457768 5.798562 1.787411 1.781295 0.000000 4.565669 2.758526 2.902451 2.942101 2.180244 4.272033 3.713842 3.801901 1.097702 3.420372 2.149078 3.891099 3.406543 2.723632 2.250324 3.795947 3.811354 2.285931 4.703206 4.913487 4.723284 4.615334 4.255837 3.412206 3.527762 4.339505 4.699866 0.000000 4.628364 2.834565 3.988802 3.956501 2.184337 2.526776 4.059722 3.995779 3.424206 1.093747 3.940684 2.159546 3.428014 5.459284 4.650776 4.724788 4.709968 4.610553 2.314194 3.609509 2.280256 3.907318 5.154835 3.702455 3.604447 5.086103 3.864593 4.343185 0.000000 2.724155 4.781370 5.766167 5.742390 3.454400 4.938300 5.636496 5.600006 3.892244 2.177839 3.456291 1.098699 2.181262 4.740484 6.096072 6.719403 6.707003 6.054257 4.682347 6.041239 4.668340 5.716060 6.605183 4.852548 4.790980 6.552884 5.710674 4.989795 2.479512 0.000000 3.621637 5.309986 5.661381 5.283464 4.232523 6.696038 6.241129 5.539961 2.878185 4.871472 2.175893 4.505052 3.293641 1.106117 4.967346 6.573985 6.255119 4.536121 7.072794 7.477981 6.867718 7.132620 6.716107 5.634518 4.839990 5.827842 6.505083 2.779061 5.947274 5.414219 0.000000 2.364147 6.027374 6.372249 6.391188 4.669384 7.241961 6.564244 6.632831 3.466106 4.876153 2.172453 4.066431 2.656739 1.100458 5.833012 7.412157 7.418902 5.832372 7.374152 8.163082 7.391268 7.367217 7.057183 5.714859 5.809440 7.116863 7.453684 3.789570 5.944675 4.755432 1.787178 0.000000 3.617518 5.310867 5.257517 5.700718 4.232208 6.686790 5.442098 6.331264 2.879868 4.869278 2.175485 4.501878 3.290670 1.106135 4.537969 6.247186 6.594027 5.005626 6.831742 7.470023 7.082676 6.392320 5.736263 4.701584 5.754146 6.808113 7.223995 2.783178 5.944660 5.410237 1.781295 1.787106 0.000000 0.989000 6.253638 7.025478 7.015052 4.720196 6.841510 6.907084 6.908041 4.406599 3.924225 3.254742 2.520906 1.986939 3.839362 7.009618 8.089629 8.082472 6.976729 6.684768 7.936273 6.683873 7.272236 7.696030 5.949036 5.944399 7.678792 7.304737 5.359117 4.620616 2.347273 4.583387 3.326749 4.579842 0.000000 C13H20O 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 0 172.13849999999996 AuxInfo=1/0/N:7,8,14,6,3,4,10,12,9,11,5,13,2,1/E:(1,2)(5,6)/CRV:7.3,8.3,9.3,10.3,11.3,12.3/rA:34OCCCC3CCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s4;s5;s5;s9;s10;s1s11s12;s11;s3;s3;s4;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s12;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0105166 0.4186193 0.4062503 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= 7750 NPrTT= 38580 LenC2= 7333 LenP2D= 24664. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 4.71D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 178 178 178 178 178 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -581.462394717345 -581.566037144798 -0.103642427453 -581.790840837070 -0.224803692271 -581.797446942067 -0.006606104998 -581.813123032758 -0.015676090691 -581.813757909431 -0.000634876673 -581.813789640404 -0.000031730973 -581.813797390515 -0.000007750112 -581.813908392467 -0.000111001951 -581.813908266144 0.000000126323 -581.813908704523 -0.000000438379 -581.813908803612 -0.000000099089 -581.813908816508 -0.000000012896 -581.813908816936 -0.000000000428 -581.813908816999 -0.000000000063 -581.813908817001 -0.000000000002 -581.813908817 16 5.786551574148e+02 -3.186295245020e+03 1.108773423254e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773257. IVT= 118282 IEndB= 118282 NGot= 939524096 MDV= 806715620 LenX= 806715620 LenY= 806682779 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= 16290 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135664839. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 6.73D-15 1.00D-09 XBig12= 2.76D+02 9.70D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 6.73D-15 1.00D-09 XBig12= 7.24D+01 1.71D+00. 102 vectors produced by pass 2 Test12= 6.73D-15 1.00D-09 XBig12= 1.66D-01 3.71D-02. 102 vectors produced by pass 3 Test12= 6.73D-15 1.00D-09 XBig12= 4.25D-05 8.00D-04. 46 vectors produced by pass 4 Test12= 6.73D-15 1.00D-09 XBig12= 4.27D-09 5.19D-06. 3 vectors produced by pass 5 Test12= 6.73D-15 1.00D-09 XBig12= 1.65D-13 3.53D-08. 2 vectors produced by pass 6 Test12= 6.73D-15 1.00D-09 XBig12= 1.85D-16 2.76D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 459 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 176.212 -0.225 110.807 -1.051 4.930 141.062 305.261 -0.714 161.741 -2.664 16.741 272.974 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2027S 2018-04-17T16:29:11.000+02:00 -18.78689 -9.95788 -9.90986 -9.90780 -9.90216 -9.89968 -9.89668 -9.89319 -9.88605 -9.88602 -9.88016 -9.87667 -9.87300 -9.87291 -0.96277 -0.77578 -0.73780 -0.69223 -0.66847 -0.66005 -0.63439 -0.60963 -0.58296 -0.55974 -0.52714 -0.52523 -0.48627 -0.47284 -0.42260 -0.41846 -0.40297 -0.39145 -0.38117 -0.37006 -0.36784 -0.35495 -0.35370 -0.34164 -0.33687 -0.33153 -0.33079 -0.32209 -0.31348 -0.30496 -0.29930 -0.29044 -0.28322 -0.28299 -0.26925 -0.26053 -0.25946 -0.21277 -0.18437 -0.03303 -0.01579 0.03567 0.07551 0.09359 0.09932 0.09953 0.11124 0.11362 0.12380 0.12879 0.13418 0.13892 0.15118 0.15176 0.15610 0.16217 0.16455 0.16925 0.17196 0.18123 0.18657 0.18986 0.19759 0.20473 0.20530 0.21465 0.21613 0.22146 0.23541 0.23758 0.24851 0.25638 0.26334 0.27081 0.27603 0.28054 0.28162 0.29323 0.30233 0.32529 0.32576 0.33006 0.35686 0.36582 0.37355 0.37762 0.38456 0.39333 0.39793 0.39926 0.41920 0.41985 0.42683 0.43931 0.44792 0.45228 0.46071 0.46604 0.47774 0.48281 0.49599 0.51568 0.53620 0.54178 0.55640 0.56973 0.59626 0.62629 0.63062 0.64720 0.66548 0.68356 0.69837 0.72313 0.72558 0.74465 0.81512 0.83006 0.87557 0.89799 0.91990 0.93547 0.94623 0.95864 0.97394 0.99343 1.01274 1.01588 1.05167 1.06817 1.07613 1.08957 1.10047 1.10399 1.11170 1.12704 1.12903 1.15069 1.16731 1.17685 1.19160 1.22462 1.23684 1.25709 1.26386 1.31716 1.32867 1.34928 1.41757 1.45945 1.50487 1.73514 22.33034 22.52994 22.57772 22.60708 22.61378 22.63490 22.64318 22.67026 22.67819 22.69851 22.72891 22.73841 22.81376 41.52671 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 O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.445283 0.202585 -0.370320 -0.370384 0.487277 -0.816664 -0.726133 -0.726505 -0.511141 -0.407095 0.292486 -0.415289 0.114189 -0.824659 0.194051 0.192212 0.192028 0.195995 0.222964 0.216196 0.222278 0.214690 0.210962 0.237278 0.236987 0.211259 0.214786 0.226489 0.246072 0.211053 0.225132 0.267315 0.225221 0.353969 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 C C C C C C C C C C C C C -0.091315 0.202585 0.015944 0.017639 0.487277 -0.155226 -0.063203 -0.063473 -0.284652 -0.161023 0.292486 -0.204236 0.114189 -0.106991 0.00000 -1.69275637e-01 -6.10904140e-02 -4.00505500e-01 1.76212356e+02 -2.24514516e-01 1.10807174e+02 -1.05110805e+00 4.92988504e+00 1.41062090e+02 -99.6869 -11.7070 -4.8011 -0.0009 -0.0006 0.0005 10.9815 32.2399 55.7766 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -99.6849 31.2038 55.7114 92.4486 110.1495 154.7113 162.2774 182.2071 211.4421 231.0712 246.7623 290.9030 304.7103 316.4531 334.9928 342.7738 358.4360 367.8592 395.7282 433.8546 472.1056 490.9042 502.1792 556.6083 610.1577 642.7102 727.0155 746.7385 768.3970 771.5976 800.6679 822.5858 861.4197 903.7758 906.8513 930.4366 968.8186 1001.0011 1001.3175 1010.3076 1039.2490 1046.0072 1075.5438 1078.6348 1084.9106 1117.0491 1151.2579 1169.6477 1193.4471 1201.9729 1234.8259 1251.0672 1256.6036 1301.0305 1312.6427 1321.3575 1335.3333 1378.7505 1381.9471 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