Gaussian 09 GINC-KIMIK2072 CBGUSER 000233931 EM64L-G09RevD.01 19-Dec-2017 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:12,13,14,7,5,6,9,11,3,4,8,10,2,1/E:(1,2,3)/CRV:7.3,8.3,9.3,10.3,11.3,12.3/rA:32OCC3C3CCCC3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s2;s3s8;s1s8;s4s10;s2;s2;s2;s5;s5;s6;s6;s7;s7;s9;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28277.inp" -scrdir="/scratch/" chk=000233931.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000233931 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 10 11 12 12 12 13 13 13 14 14 14 10 32 8 12 13 14 4 5 9 6 11 7 15 16 7 17 18 19 20 9 10 21 11 22 23 24 25 26 27 28 29 30 31 1.3834 0.9869 1.5299 1.5427 1.5418 1.5418 1.413 1.503 1.3898 1.5019 1.3869 1.5513 1.1043 1.1043 1.5504 1.1045 1.1046 1.1017 1.1017 1.406 1.4118 1.0894 1.4085 1.083 1.0955 1.0944 1.0944 1.0938 1.0931 1.0988 1.0931 1.0938 1.0988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 8 8 8 12 12 13 4 4 5 3 3 6 3 3 3 7 7 15 4 4 4 7 7 17 5 5 5 6 6 19 2 2 9 3 3 8 1 1 8 4 4 10 2 2 2 23 23 24 2 2 2 26 26 27 2 2 2 29 29 30 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 32 12 13 14 13 14 14 5 9 9 6 11 11 7 15 16 15 16 16 7 17 18 17 18 18 6 19 20 19 20 20 9 10 10 8 21 21 8 11 11 10 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 111.5414 112.3002 108.7672 108.7699 108.3511 108.3489 110.3015 110.9936 120.9871 128.0193 111.4037 120.3789 128.2173 105.1853 111.2764 111.2753 111.2938 111.296 106.6071 105.0257 111.2827 111.2831 111.4493 111.4466 106.4564 107.3916 110.7024 110.7027 110.6948 110.6953 106.6922 122.1813 121.0006 116.8181 120.6016 119.0786 120.3198 117.0999 119.1493 123.7508 117.4635 121.4688 121.0677 110.6597 111.7345 111.7337 107.0452 107.046 108.3916 111.3561 111.4746 111.0049 108.0207 107.4252 107.3654 111.4744 111.3561 111.0066 108.0205 107.3647 107.4245 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 32 32 12 12 13 13 14 14 8 8 8 13 13 13 14 14 14 8 8 8 12 12 12 14 14 14 8 8 8 12 12 12 13 13 13 5 5 9 9 4 4 4 9 9 9 4 4 5 5 3 3 3 11 11 11 3 3 6 6 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 2 2 10 10 2 2 9 9 1 1 8 8 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 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 10 10 10 10 10 10 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 4 4 4 4 5 5 5 5 5 5 9 9 9 9 6 6 6 6 6 6 11 11 11 11 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 8 11 9 10 9 10 9 10 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 6 11 6 11 7 15 16 7 15 16 8 21 8 21 7 17 18 7 17 18 10 22 10 22 6 19 20 6 19 20 6 19 20 5 19 20 5 19 20 5 19 20 3 21 3 21 1 11 1 11 4 22 4 22 179.999 -0.002 0.0098 -179.9915 -119.908 60.0908 119.9266 -60.0747 179.9977 -60.8219 60.8167 -59.843 59.3375 -179.0239 59.8364 179.0169 -59.3445 58.3261 179.0414 -61.3146 -64.0144 56.7009 176.3449 177.5384 -61.7464 57.8976 -179.0382 -58.3233 61.3176 -56.6974 64.0175 -176.3416 61.7512 -177.5339 -57.893 -0.0013 179.9952 -179.9974 -0.001 0.006 120.6368 -120.6271 -179.9983 -59.3674 59.3687 -0.0021 179.9973 -179.9975 0.0019 -0.004 120.7196 -120.7247 179.9999 -59.2765 59.2792 0.0016 -179.998 179.9974 -0.0022 -0.0082 120.9393 -120.9565 -120.6276 0.3198 118.424 120.6112 -118.4413 -0.3371 0.0075 -120.9448 120.9605 -120.6062 118.4415 0.3468 120.6203 -0.3319 -118.4267 -179.997 0.0036 0.0042 -179.9952 -0.0036 179.9976 179.9952 -0.0036 -179.9981 0.0015 0.0007 -179.9997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 36394 LenC2= 6832 LenP2D= 23158. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 3.23D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00233 0.00273 0.00322 0.00922 0.01027 0.01350 0.01462 0.01590 0.01911 0.01979 0.02115 0.02121 0.02126 0.03088 0.03176 0.03258 0.04756 0.05076 0.05198 0.05211 0.05340 0.05434 0.05449 0.05578 0.05621 0.05675 0.05793 0.05834 0.06395 0.07415 0.07485 0.08275 0.08351 0.09624 0.11205 0.12833 0.15319 0.15921 0.15934 0.15992 0.16000 0.16000 0.16000 0.16000 0.16000 0.16031 0.16103 0.16156 0.17640 0.21967 0.22644 0.23813 0.24202 0.24762 0.25113 0.26108 0.27205 0.27404 0.28408 0.28492 0.29637 0.30903 0.31913 0.33118 0.33183 0.33202 0.33213 0.33410 0.33496 0.33512 0.33867 0.34071 0.34253 0.34309 0.34366 0.34381 0.34436 0.34468 0.34724 0.35513 0.37057 0.38960 0.40592 0.42004 0.46167 0.46345 0.48038 0.49047 0.50109 RFO step: Lambda=-5.05342778D-08. 1 2 0.00038874 0.00000013 0.00000013 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 2.68095 1.86977 2.92716 2.93237 2.94762 2.94760 2.66674 2.87571 2.66679 2.87326 2.66099 2.96733 2.09239 2.09240 2.96736 2.09235 2.09234 2.08607 2.08606 2.68329 2.70298 2.06720 2.67435 2.07796 2.08908 2.09012 2.09013 2.09018 2.09185 2.08128 2.09186 2.09020 2.08129 1.91663 1.95325 1.91756 1.91757 1.87933 1.87932 1.91598 1.94461 2.09650 2.24208 1.95037 2.08666 2.24616 1.82920 1.94538 1.94538 1.94484 1.94485 1.85635 1.82693 1.94429 1.94435 1.94646 1.94647 1.85748 1.87366 1.93165 1.93174 1.93111 1.93116 1.86534 2.12651 2.12926 2.02741 2.13292 2.07399 2.07627 2.06497 2.08349 2.13472 2.08816 2.10410 2.09093 1.90278 1.95460 1.95465 1.87706 1.87697 1.89464 1.93085 1.91625 1.93962 1.88720 1.89502 1.89369 1.91623 1.93079 1.93968 1.88717 1.89369 1.89506 3.14141 -0.00019 -0.00058 3.14104 -2.08735 1.05427 2.08620 -1.05537 -3.14142 -1.06638 1.06680 -1.03232 1.04272 -3.10729 1.03265 3.10769 -1.04231 1.06523 -3.13642 -1.04128 -1.06612 1.01541 3.11056 -3.10736 -1.02582 1.06932 3.13608 -1.06564 1.04091 -1.01575 1.06571 -3.11092 1.02550 3.10696 -1.06968 0.00008 -3.14157 -3.14149 0.00005 0.00055 2.10652 -2.10544 -3.14107 -1.03509 1.03612 -0.00010 3.14151 3.14152 -0.00006 -0.00067 2.10529 -2.10666 3.14098 -1.03624 1.03499 0.00007 -3.14158 -3.14159 -0.00005 -0.00093 2.10822 -2.11021 -2.10727 0.00188 2.06664 2.10541 -2.06862 -0.00386 0.00098 -2.10852 2.11062 -2.10354 2.07015 0.00610 2.10556 -0.00393 -2.06798 -3.14154 0.00004 0.00003 -3.14158 0.00007 -3.14152 -3.14150 0.00010 3.14145 -0.00009 -0.00015 3.14150 0.00004 -0.00002 -0.00002 -0.00003 -0.00001 -0.00002 -0.00002 -0.00002 0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00002 -0.00004 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00002 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 0.00003 0.00001 -0.00004 0.00000 -0.00002 0.00002 -0.00003 -0.00002 0.00005 -0.00004 0.00000 0.00004 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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0.00003 0.00001 0.00005 0.00001 -0.00012 0.00006 -0.00007 0.00008 0.00000 0.00004 -0.00012 0.00006 0.00007 -0.00005 -0.00005 0.00001 0.00003 0.00015 0.00004 0.00016 0.00000 0.00012 -0.00083 -0.00081 -0.00086 -0.00072 -0.00069 -0.00075 -0.00089 -0.00086 -0.00092 0.00084 0.00094 0.00097 0.00073 0.00084 0.00087 0.00094 0.00105 0.00108 -0.00044 -0.00034 -0.00045 -0.00036 -0.00026 -0.00038 -0.00057 -0.00048 -0.00059 0.00001 0.00000 0.00003 0.00002 0.00025 0.00027 0.00024 0.00022 0.00024 0.00021 0.00003 0.00003 0.00006 0.00006 -0.00026 -0.00028 -0.00027 -0.00025 -0.00026 -0.00025 -0.00002 -0.00003 -0.00004 -0.00005 -0.00040 -0.00043 -0.00044 -0.00041 -0.00044 -0.00046 -0.00041 -0.00044 -0.00046 0.00040 0.00042 0.00046 0.00041 0.00042 0.00047 0.00044 0.00046 0.00050 0.00004 0.00003 -0.00008 -0.00008 0.00002 -0.00004 0.00013 0.00007 -0.00008 -0.00007 -0.00003 -0.00002 0.00017 -0.00002 -0.00010 -0.00009 -0.00001 -0.00003 -0.00008 -0.00006 0.00003 -0.00005 0.00009 -0.00001 0.00000 0.00001 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0.00002 0.00025 0.00027 0.00024 0.00022 0.00024 0.00022 0.00003 0.00003 0.00006 0.00006 -0.00026 -0.00028 -0.00027 -0.00026 -0.00027 -0.00026 -0.00003 -0.00004 -0.00004 -0.00005 -0.00040 -0.00044 -0.00045 -0.00042 -0.00045 -0.00046 -0.00042 -0.00045 -0.00046 0.00041 0.00043 0.00047 0.00041 0.00043 0.00047 0.00044 0.00046 0.00050 0.00004 0.00004 -0.00009 -0.00009 0.00003 -0.00004 0.00016 0.00008 -0.00010 -0.00009 -0.00003 -0.00001 2.68113 1.86974 2.92706 2.93228 2.94761 2.94757 2.66666 2.87565 2.66682 2.87321 2.66107 2.96732 2.09240 2.09241 2.96734 2.09236 2.09235 2.08607 2.08606 2.68328 2.70305 2.06718 2.67426 2.07785 2.08905 2.09012 2.09013 2.09016 2.09181 2.08128 2.09181 2.09018 2.08130 1.91648 1.95334 1.91768 1.91763 1.87922 1.87922 1.91591 1.94461 2.09657 2.24200 1.95041 2.08669 2.24608 1.82919 1.94539 1.94537 1.94485 1.94486 1.85633 1.82690 1.94431 1.94440 1.94646 1.94646 1.85745 1.87366 1.93165 1.93178 1.93108 1.93118 1.86532 2.12661 2.12931 2.02726 2.13290 2.07388 2.07640 2.06481 2.08341 2.13497 2.08797 2.10402 2.09120 1.90285 1.95456 1.95458 1.87706 1.87699 1.89465 1.93089 1.91625 1.93950 1.88726 1.89496 1.89378 1.91623 1.93082 1.93956 1.88723 1.89376 1.89502 3.14135 -0.00018 -0.00044 3.14132 -2.08721 1.05455 2.08631 -1.05512 3.14095 -1.06717 1.06596 -1.03301 1.04206 -3.10800 1.03177 3.10684 -1.04322 1.06593 -3.13561 -1.04044 -1.06553 1.01611 3.11129 -3.10654 -1.02490 1.07027 3.13577 -1.06586 1.04058 -1.01598 1.06558 -3.11117 1.02503 3.10659 -1.07015 0.00009 -3.14157 -3.14146 0.00007 0.00080 2.10679 -2.10520 -3.14085 -1.03485 1.03634 -0.00007 3.14154 3.14158 0.00001 -0.00094 2.10501 -2.10693 3.14073 -1.03652 1.03473 0.00004 3.14156 3.14156 -0.00010 -0.00134 2.10778 -2.11066 -2.10769 0.00143 2.06618 2.10500 -2.06906 -0.00432 0.00138 -2.10810 2.11108 -2.10313 2.07057 0.00657 2.10601 -0.00347 -2.06748 -3.14150 0.00008 -0.00006 3.14152 0.00010 -3.14156 -3.14134 0.00018 3.14135 -0.00017 -0.00018 3.14149 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000011 0.001834 0.000389 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.835669e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 10 11 12 12 12 13 13 13 14 14 14 10 32 8 12 13 14 4 5 9 6 11 7 15 16 7 17 18 19 20 9 10 21 11 22 23 24 25 26 27 28 29 30 31 1.4187 0.9894 1.549 1.5517 1.5598 1.5598 1.4112 1.5218 1.4112 1.5205 1.4081 1.5702 1.1072 1.1072 1.5703 1.1072 1.1072 1.1039 1.1039 1.4199 1.4304 1.0939 1.4152 1.0996 1.1055 1.106 1.106 1.1061 1.107 1.1014 1.107 1.1061 1.1014 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 8 8 8 12 12 13 4 4 5 3 3 6 3 3 3 7 7 15 4 4 4 7 7 17 5 5 5 6 6 19 2 2 9 3 3 8 1 1 8 4 4 10 2 2 2 23 23 24 2 2 2 26 26 27 2 2 2 29 29 30 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 32 12 13 14 13 14 14 5 9 9 6 11 11 7 15 16 15 16 16 7 17 18 17 18 18 6 19 20 19 20 20 9 10 10 8 21 21 8 11 11 10 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 109.815 111.9131 109.8679 109.8688 107.6776 107.6771 109.7773 111.4179 120.1204 128.4617 111.7482 119.5566 128.6953 104.8054 111.4619 111.4623 111.4309 111.4314 106.3611 104.6755 111.3998 111.403 111.524 111.5243 106.4257 107.353 110.6754 110.6806 110.6443 110.6474 106.8764 121.84 121.9979 116.1622 122.2075 118.8309 118.9615 118.314 119.3754 122.3107 119.6427 120.5559 119.8015 109.0212 111.9901 111.993 107.5474 107.5426 108.5546 110.6295 109.793 111.1323 108.1285 108.5765 108.5004 109.7922 110.626 111.1357 108.127 108.5005 108.5788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 32 32 12 12 13 13 14 14 8 8 8 13 13 13 14 14 14 8 8 8 12 12 12 14 14 14 8 8 8 12 12 12 13 13 13 5 5 9 9 4 4 4 9 9 9 4 4 5 5 3 3 3 11 11 11 3 3 6 6 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 2 2 10 10 2 2 9 9 1 1 8 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 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 10 10 10 10 10 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 4 4 4 4 5 5 5 5 5 5 9 9 9 9 6 6 6 6 6 6 11 11 11 11 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 8 11 9 10 9 10 9 10 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 6 11 6 11 7 15 16 7 15 16 8 21 8 21 7 17 18 7 17 18 10 22 10 22 6 19 20 6 19 20 6 19 20 5 19 20 5 19 20 5 19 20 3 21 3 21 1 11 1 11 4 22 4 179.9895 -0.0107 -0.0331 179.9684 -119.5965 60.405 119.5303 -60.4682 180.0098 -61.0993 61.123 -59.1478 59.7432 -178.0345 59.1665 178.0575 -59.7202 61.033 -179.7037 -59.6607 -61.0844 58.1789 178.2219 -178.0387 -58.7753 61.2676 179.6844 -61.0567 59.6398 -58.1979 61.0609 -178.2426 58.7566 178.0155 -61.288 0.0046 -179.9986 -179.9941 0.0028 0.0313 120.695 -120.6331 -179.9702 -59.3065 59.3654 -0.0057 179.9952 179.9959 -0.0032 -0.0384 120.6241 -120.7029 179.9651 -59.3724 59.3006 0.004 180.0008 180.0003 -0.003 -0.0535 120.7921 -120.9061 -120.7377 0.108 118.4098 120.6313 -118.523 -0.2212 0.0559 -120.8094 120.9294 -120.524 118.6107 0.3495 120.6399 -0.2254 -118.4866 -179.9971 0.002 0.0015 180.0006 0.0039 -179.9959 -179.9947 0.0055 179.9919 -0.0049 -0.0084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 172.13849999999996 AuxInfo=1/0/N:12,13,14,7,5,6,9,11,3,4,8,10,2,1/E:(1,2,3)/CRV:7.3,8.3,9.3,10.3,11.3,12.3/rA:32OCC3C3CCCC3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s2;s3s8;s1s8;s4s10;s2;s2;s2;s5;s5;s6;s6;s7;s7;s9;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.831104 0.000000 4.134481 3.844571 0.000000 3.654688 4.362555 1.413034 0.000000 5.625647 5.170620 1.502989 2.403618 0.000000 5.001219 5.850570 2.408616 1.501924 2.499613 0.000000 6.065708 6.264952 2.426345 2.422135 1.551342 1.550358 0.000000 2.384641 1.529897 2.428569 2.833046 3.862795 4.321183 4.807613 0.000000 3.653049 2.570761 1.389795 2.439329 2.600703 3.724455 3.790251 1.406024 0.000000 1.383431 2.560987 2.751203 2.389359 4.242878 3.833888 4.752654 1.411795 2.400248 0.000000 2.407502 3.880333 2.429423 1.386852 3.714277 2.599297 3.784184 2.487304 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0.51671 0.26539 0.51671 0.26538 0.51610 0.26931 0.51704 0.27659 0.50974 0.22201 0.51704 0.27659 0.51609 0.26931 0.50974 0.22200 0.48455 0.16314 -1.5357 -1.1142 0.0029 1.8973 -83.6698 -74.5944 -87.7790 0.8441 0.0212 -0.0504 -1.6554 7.4200 -5.7646 0.8441 0.0212 -0.0504 -36.0982 -50.7822 3.0993 -5.9227 0.9315 0.9691 -11.6877 -1.8691 1.1070 -0.0339 -3061.6949 -791.6258 -293.0656 -0.7975 -1.8491 -57.0112 1.3919 -1.7793 1.5834 -672.5760 -565.5481 -203.9601 0.5491 -0.5344 -10.1972 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:12,13,14,7,5,6,9,11,3,4,8,10,2,1/E:(1,2,3)/CRV:7.3,8.3,9.3,10.3,11.3,12.3/rA:32OCC3C3CCCC3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s2;s3s8;s1s8;s4s10;s2;s2;s2;s5;s5;s6;s6;s7;s7;s9;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.924752 0.000000 4.222873 3.903267 0.000000 3.732919 4.425215 1.411177 0.000000 5.733200 5.237095 1.521762 2.423955 0.000000 5.084766 5.932496 2.427607 1.520464 2.530255 0.000000 6.171152 6.348606 2.450031 2.446886 1.570242 1.570258 0.000000 2.446135 1.548986 2.478653 2.876229 3.927701 4.385089 4.882237 0.000000 3.717105 2.595421 1.411203 2.445734 2.641727 3.758870 3.837325 1.419934 0.000000 1.418700 2.606398 2.804187 2.440670 4.316125 3.898159 4.831756 1.430355 2.419324 0.000000 2.446472 3.917175 2.436122 1.408133 3.749847 2.640395 3.832289 2.492523 2.813955 1.415203 0.000000 4.456619 1.551745 4.294218 5.207490 5.317058 6.618559 6.678829 2.569308 2.886630 3.919924 5.057480 0.000000 3.024035 1.559813 4.833458 5.167800 6.187489 6.651770 7.196827 2.544530 3.654259 3.148729 4.467037 2.512152 0.000000 3.025114 1.559803 4.833064 5.167811 6.186858 6.651756 7.196124 2.544535 3.653776 3.149283 4.467486 2.512136 2.551958 0.000000 6.272786 5.498443 2.185121 3.183423 1.107247 3.294961 2.227597 4.329062 2.997741 4.873626 4.433856 5.388508 6.641507 6.291037 0.000000 6.272802 5.498859 2.185128 3.183034 1.107250 3.294220 2.227606 4.329306 2.998084 4.873610 4.433549 5.388872 6.292200 6.641337 1.772767 0.000000 5.364208 6.472210 3.185413 2.183181 3.294322 1.107224 2.228773 4.943673 4.441436 4.309310 2.997175 7.236806 6.965816 7.283658 4.198258 3.804459 0.000000 5.363790 6.472444 3.185944 2.183218 3.295136 1.107220 2.228773 4.943878 4.441941 4.309132 2.996817 7.237487 7.283445 6.966061 3.806487 4.198307 1.773472 0.000000 6.870169 7.043894 3.210006 3.206931 2.215465 2.215081 1.103900 5.602898 4.542236 5.554101 4.537632 7.322626 8.028157 7.740229 2.364567 2.955815 2.956946 2.365694 0.000000 6.871647 7.045285 3.210862 3.207810 2.215530 2.215119 1.103898 5.604210 4.543310 5.555454 4.538765 7.323677 7.742746 8.028754 2.955237 2.364673 2.365751 2.956293 1.773335 0.000000 4.609480 2.789963 2.162639 3.428376 2.894654 4.589551 4.341705 2.171897 1.093916 3.417557 3.907697 2.452095 3.901170 3.900375 2.997181 2.997799 5.295893 5.296580 4.972768 4.973699 0.000000 2.672548 4.787458 3.438194 2.183190 4.606962 2.927548 4.370280 3.480126 3.913463 2.181458 1.099608 6.044537 5.168818 5.169511 5.313288 5.312845 3.031029 3.030266 5.002485 5.003526 5.007262 0.000000 5.046924 2.179041 5.395075 6.263371 6.414390 7.698144 7.784321 3.515975 3.985227 4.760763 6.000105 1.105495 2.720194 2.720339 6.451283 6.451680 8.296626 8.297285 8.420110 8.421207 3.534161 6.931671 0.000000 4.916540 2.217335 4.159574 5.188987 5.019724 6.514024 6.431193 2.857315 2.840103 4.224417 5.215608 1.106046 2.770544 3.501199 5.188722 4.872606 7.045065 7.268410 7.158565 6.933448 2.232931 6.238506 1.784026 0.000000 4.917095 2.217374 4.159626 5.189321 5.019578 6.514360 6.431023 2.857548 2.840034 4.224899 5.216131 1.106050 3.501233 2.770382 4.872086 5.188842 7.268078 7.046408 6.932200 7.159085 2.232377 6.239137 1.783973 1.795895 0.000000 3.612623 2.207290 4.692195 5.113247 5.920457 6.513421 6.945008 2.804171 3.601978 3.472255 4.598343 2.763562 1.106077 3.521358 6.475777 5.846089 6.725513 7.280239 7.860128 7.350928 3.768822 5.342262 3.087475 2.561070 3.797947 0.000000 3.882236 2.197214 5.829114 6.236814 7.140681 7.730888 8.227199 3.506944 4.565699 4.172152 5.529899 2.726718 1.106962 2.778100 7.513248 7.207406 8.068895 8.343851 9.032937 8.781239 4.640825 6.207478 2.465514 3.080163 3.749032 1.791843 0.000000 2.316232 2.210143 5.072336 5.102101 6.518073 6.556811 7.326786 2.798664 4.086259 2.864972 4.151209 3.488988 1.101368 2.816667 7.059616 6.721337 6.775295 7.111280 8.167110 7.877764 4.575020 4.649403 3.731614 3.799473 4.377809 1.792368 1.792231 0.000000 3.882887 2.197196 5.828845 6.236819 7.140231 7.730882 8.226646 3.506941 4.565385 4.172480 5.530193 2.726847 2.777932 1.106964 7.206413 7.513308 8.343964 8.069160 8.778909 9.033711 4.640289 6.207949 2.465826 3.749212 3.080123 3.788396 2.543931 3.148093 0.000000 3.614482 2.207242 4.691656 5.113523 5.919444 6.513661 6.943948 2.804324 3.601223 3.473402 4.599403 2.763295 3.521333 1.106084 5.844500 6.475117 7.280738 6.726400 7.347979 7.860036 3.767373 5.343763 3.087371 3.797615 2.560611 4.379564 3.788409 3.840173 1.791833 0.000000 2.317644 2.210180 5.071749 5.101900 6.517245 6.556567 7.325841 2.798556 4.085659 2.865460 4.151519 3.489009 2.816884 1.101373 6.719945 7.059312 7.111658 6.774925 7.874786 8.167665 4.574194 4.650019 3.731835 4.377819 3.799298 3.840270 3.148627 2.633745 1.792237 1.792403 0.000000 0.989437 3.908303 4.649240 3.868775 6.103117 5.030307 6.298719 3.273171 4.404487 1.985791 2.466904 5.430719 3.931523 3.932523 6.701110 6.701043 5.188439 5.187728 6.968555 6.970028 5.380773 2.259858 6.036359 5.853837 5.854410 4.440018 4.774976 3.107181 4.775599 4.441882 3.108423 0.000000 1.3372279 0.4359599 0.3575594 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= 174 174 174 174 174 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 36394 LenC2= 6818 LenP2D= 23025. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 3.41D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 174 174 174 174 174 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -580.274029251354 -580.378992065444 -0.104962814090 -580.602370574756 -0.223378509311 -580.606546051922 -0.004175477166 -580.615881562629 -0.009335510707 -580.616491945091 -0.000610382462 -580.616509186291 -0.000017241201 -580.616514059392 -0.000004873100 -580.616554743467 -0.000040684076 -580.616554674683 0.000000068784 -580.616555030945 -0.000000356262 -580.616555121671 -0.000000090726 -580.616555133620 -0.000000011949 -580.616555133905 -0.000000000285 -580.616555133974 -0.000000000070 -580.616555133986 -0.000000000012 -580.616555134 16 5.781854638913e+02 -3.167782347858e+03 1.100407495396e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199858. IVT= 113654 IEndB= 113654 NGot= 402653184 MDV= 281225855 LenX= 281225855 LenY= 281194438 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.04192714e-01 -4.38367612e-01 1.13062788e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 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 0.016954822 -0.020523313 0.000124491 0.002741619 0.002377677 0.000002823 -0.010377549 -0.006614943 0.000010314 -0.006231815 0.009675283 -0.000059414 -0.002265873 0.008855824 -0.000037602 -0.006084307 -0.007158851 0.000033687 -0.009177541 0.002624140 -0.000036520 0.003231596 0.006356306 -0.000024478 0.004185718 0.004321217 -0.000009615 -0.008003803 -0.002083617 -0.000005475 0.007994711 0.006196370 -0.000017657 -0.001121691 -0.001631371 0.000000338 0.002332435 -0.007827656 -0.003060662 0.002324674 -0.007801438 0.003139971 -0.000114661 0.002134495 0.000978901 -0.000115377 0.002127264 -0.001006694 -0.000850077 -0.001588733 -0.001065004 -0.000850794 -0.001578872 0.001068624 -0.001297171 0.000333263 0.000927804 -0.001292153 0.000320248 -0.000926865 0.001682000 0.002502392 -0.000006975 -0.001506476 -0.010204669 0.000046175 0.006763544 -0.001008492 0.000020198 -0.003446749 0.003229428 -0.006220273 -0.003467648 0.003292406 0.006179676 -0.003677578 0.004341184 -0.006137709 0.008344450 0.004131473 0.000917539 -0.000145097 -0.001277017 0.000274085 0.008350440 0.004124263 -0.000930540 -0.003700267 0.004408225 0.006080952 -0.000144672 -0.001268788 -0.000262810 -0.001034709 -0.000783697 0.000002714 0.020523313 0.004907906 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -580.622161268850 -580.622492088944 -0.000330820093 -580.622484067682 0.000008021262 -580.622494656663 -0.000010588982 -580.622543048098 -0.000048391435 -580.622543073643 -0.000000025545 -580.622543264206 -0.000000190563 -580.622543372650 -0.000000108444 -580.622543378473 -0.000000005823 -580.622543378829 -0.000000000355 -580.622543378890 -0.000000000062 -580.622543378887 0.000000000003 -580.622543378892 -0.000000000005 -580.622543379 13 5.775256499155e+02 -3.143719962013e+03 1.088754004501e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199858. IVT= 113654 IEndB= 113654 NGot= 402653184 MDV= 281225855 LenX= 281225855 LenY= 281194438 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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0.51210 0.27279 0.51210 0.27282 0.51122 0.27936 0.51153 0.28920 0.50915 0.22760 0.51153 0.28917 0.51122 0.27936 0.50917 0.22768 0.48511 0.16448 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O 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 -0.461774 0.174589 0.249083 0.316910 -0.561403 -0.552918 -0.448694 0.351019 -0.572164 0.163857 -0.620841 -0.753692 -0.729746 -0.729690 0.225198 0.225214 0.225855 0.225827 0.223863 0.223825 0.261998 0.221045 0.218233 0.215115 0.215077 0.209416 0.199274 0.263243 0.199304 0.209418 0.263152 0.350409 0.00000 -6.58252457e-01 -3.35554234e-01 6.05214638e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6731 -0.8529 0.0015 1.8780 -83.0382 -75.0212 -88.1201 1.4889 0.0229 -0.0492 -0.9784 7.0386 -6.0603 1.4889 0.0229 -0.0492 -37.1579 -48.6494 3.1094 -8.2295 3.6502 0.9516 -11.5128 -0.6181 1.1127 -0.0267 -3140.2290 -811.8208 -296.6585 4.8352 -1.8393 -52.4994 1.3419 -1.8689 1.4983 -695.7321 -582.9213 -208.5701 0.5058 -0.5367 -9.1141 0 -580.6225434 2.554E-9 2.727E-5 -0.7273921,5.2330451,-4.5056531,1.1069726,0.0170086,-0.0365823 C01 [X(C13H18O1)] -0.6582525 -0.3355542 0.0006052 @ 0.000040450 -0.000041163 0.000005771 -0.000043721 -0.000011859 -0.000001658 -0.000025581 -0.000030261 -0.000001017 -0.000025153 0.000071948 -0.000002040 0.000009335 -0.000018403 0.000004470 0.000020141 0.000003233 0.000005316 0.000018244 -0.000004254 -0.000004977 0.000081276 0.000015290 -0.000001503 0.000016320 0.000006702 0.000004484 -0.000128924 0.000062280 -0.000002817 0.000058317 -0.000124505 0.000002708 0.000029111 -0.000021626 -0.000001789 0.000034938 0.000041168 0.000004534 0.000028574 0.000040219 -0.000007434 -0.000000081 0.000005143 -0.000001151 0.000001347 0.000001173 -0.000002925 -0.000002199 -0.000004909 -0.000004335 -0.000006028 -0.000008522 -0.000001306 -0.000000507 -0.000003810 0.000000552 -0.000006834 -0.000001984 0.000004936 -0.000021218 -0.000004138 0.000001599 -0.000011237 0.000039012 -0.000000552 -0.000009468 0.000002505 0.000002261 0.000000453 -0.000002823 -0.000001498 -0.000005060 -0.000003667 0.000001218 0.000001329 -0.000008760 0.000001134 -0.000014465 -0.000002879 0.000002686 -0.000014046 0.000001738 -0.000001212 -0.000014720 -0.000004011 -0.000002614 -0.000000345 -0.000009119 -0.000001399 -0.000011198 -0.000004900 -0.000001786 0.000000950 0.000021181 0.000000345 172.13849999999996 AuxInfo=1/0/N:12,13,14,7,5,6,9,11,3,4,8,10,2,1/E:(1,2,3)/CRV:7.3,8.3,9.3,10.3,11.3,12.3/rA:32OCC3C3CCCC3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s2;s3s8;s1s8;s4s10;s2;s2;s2;s5;s5;s6;s6;s7;s7;s9;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000233931 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C13H18O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.13849999999996 0 1 AuxInfo=1/0/N:12,13,14,7,5,6,9,11,3,4,8,10,2,1/E:(1,2,3)/CRV:7.3,8.3,9.3,10.3,11.3,12.3/rA:32OCC3C3CCCC3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s2;s3s8;s1s8;s4s10;s2;s2;s2;s5;s5;s6;s6;s7;s7;s9;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17312.inp" -scrdir="/scratch/" chk=000233931-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 000233931 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000119 0.000028 0.003224 0.001028 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.680964e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 896.8177318885 176 408 176 52 52 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.13849999999996 AuxInfo=1/0/N:12,13,14,7,5,6,9,11,3,4,8,10,2,1/E:(1,2,3)/CRV:7.3,8.3,9.3,10.3,11.3,12.3/rA:32OCC3C3CCCC3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s2;s3s8;s1s8;s4s10;s2;s2;s2;s5;s5;s6;s6;s7;s7;s9;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.924752 0.000000 4.222873 3.903268 0.000000 3.732920 4.425215 1.411178 0.000000 5.733200 5.237095 1.521761 2.423956 0.000000 5.084766 5.932496 2.427607 1.520464 2.530255 0.000000 6.171152 6.348606 2.450030 2.446885 1.570243 1.570257 0.000000 2.446135 1.548986 2.478654 2.876229 3.927701 4.385089 4.882237 0.000000 3.717105 2.595421 1.411204 2.445735 2.641727 3.758870 3.837325 1.419934 0.000000 1.418700 2.606398 2.804188 2.440670 4.316125 3.898159 4.831756 1.430355 2.419324 0.000000 2.446472 3.917175 2.436123 1.408134 3.749847 2.640395 3.832289 2.492523 2.813956 1.415203 0.000000 4.456619 1.551746 4.294219 5.207491 5.317058 6.618560 6.678829 2.569308 2.886630 3.919924 5.057480 0.000000 3.024035 1.559813 4.833458 5.167800 6.187488 6.651770 7.196827 2.544530 3.654258 3.148729 4.467038 2.512153 0.000000 3.025114 1.559803 4.833064 5.167812 6.186858 6.651757 7.196124 2.544535 3.653776 3.149283 4.467486 2.512137 2.551958 0.000000 6.272786 5.498444 2.185121 3.183423 1.107247 3.294961 2.227597 4.329063 2.997741 4.873626 4.433857 5.388509 6.641508 6.291038 0.000000 6.272802 5.498859 2.185127 3.183034 1.107249 3.294219 2.227605 4.329306 2.998085 4.873610 4.433549 5.388873 6.292200 6.641337 1.772766 0.000000 5.364208 6.472210 3.185413 2.183180 3.294322 1.107224 2.228773 4.943673 4.441436 4.309309 2.997175 7.236806 6.965816 7.283658 4.198259 3.804458 0.000000 5.363790 6.472444 3.185944 2.183218 3.295137 1.107220 2.228773 4.943878 4.441942 4.309132 2.996816 7.237488 7.283445 6.966061 3.806488 4.198306 1.773471 0.000000 6.870169 7.043894 3.210006 3.206930 2.215465 2.215080 1.103900 5.602898 4.542236 5.554101 4.537632 7.322626 8.028157 7.740229 2.364566 2.955814 2.956946 2.365694 0.000000 6.871648 7.045286 3.210862 3.207810 2.215530 2.215119 1.103898 5.604211 4.543311 5.555455 4.538765 7.323677 7.742747 8.028755 2.955237 2.364673 2.365752 2.956294 1.773335 0.000000 4.609480 2.789963 2.162639 3.428377 2.894654 4.589551 4.341705 2.171897 1.093915 3.417556 3.907697 2.452095 3.901170 3.900375 2.997182 2.997799 5.295893 5.296580 4.972768 4.973700 0.000000 2.672548 4.787457 3.438195 2.183190 4.606962 2.927548 4.370280 3.480126 3.913464 2.181458 1.099608 6.044537 5.168818 5.169511 5.313288 5.312845 3.031029 3.030266 5.002485 5.003526 5.007262 0.000000 5.046924 2.179041 5.395075 6.263371 6.414389 7.698144 7.784320 3.515975 3.985226 4.760762 6.000105 1.105494 2.720194 2.720338 6.451284 6.451680 8.296625 8.297285 8.420109 8.421207 3.534161 6.931670 0.000000 4.916540 2.217335 4.159575 5.188988 5.019724 6.514024 6.431193 2.857316 2.840102 4.224417 5.215608 1.106046 2.770544 3.501199 5.188723 4.872606 7.045064 7.268410 7.158565 6.933448 2.232930 6.238506 1.784025 0.000000 4.917095 2.217375 4.159626 5.189322 5.019577 6.514360 6.431023 2.857548 2.840034 4.224899 5.216131 1.106050 3.501233 2.770383 4.872086 5.188842 7.268078 7.046409 6.932200 7.159085 2.232377 6.239137 1.783973 1.795895 0.000000 3.612623 2.207290 4.692195 5.113248 5.920456 6.513421 6.945007 2.804171 3.601978 3.472255 4.598343 2.763561 1.106076 3.521358 6.475777 5.846089 6.725513 7.280240 7.860128 7.350928 3.768821 5.342262 3.087475 2.561069 3.797946 0.000000 3.882237 2.197214 5.829115 6.236815 7.140681 7.730888 8.227199 3.506945 4.565699 4.172153 5.529900 2.726718 1.106962 2.778100 7.513249 7.207407 8.068896 8.343852 9.032937 8.781240 4.640825 6.207479 2.465514 3.080163 3.749033 1.791843 0.000000 2.316232 2.210143 5.072336 5.102101 6.518073 6.556811 7.326786 2.798664 4.086259 2.864972 4.151209 3.488988 1.101369 2.816667 7.059616 6.721337 6.775295 7.111280 8.167110 7.877765 4.575020 4.649403 3.731614 3.799473 4.377810 1.792369 1.792231 0.000000 3.882886 2.197196 5.828845 6.236820 7.140230 7.730882 8.226646 3.506941 4.565385 4.172480 5.530193 2.726847 2.777932 1.106963 7.206414 7.513308 8.343964 8.069160 8.778909 9.033711 4.640288 6.207948 2.465826 3.749212 3.080123 3.788396 2.543932 3.148092 0.000000 3.614482 2.207243 4.691656 5.113524 5.919444 6.513661 6.943948 2.804324 3.601222 3.473402 4.599402 2.763296 3.521334 1.106083 5.844500 6.475117 7.280737 6.726400 7.347978 7.860037 3.767373 5.343763 3.087371 3.797615 2.560612 4.379564 3.788410 3.840173 1.791833 0.000000 2.317643 2.210180 5.071749 5.101900 6.517244 6.556567 7.325841 2.798555 4.085659 2.865460 4.151519 3.489009 2.816884 1.101373 6.719945 7.059311 7.111657 6.774925 7.874785 8.167665 4.574193 4.650018 3.731834 4.377819 3.799298 3.840269 3.148627 2.633744 1.792236 1.792402 0.000000 0.989437 3.908303 4.649240 3.868775 6.103117 5.030307 6.298718 3.273170 4.404487 1.985791 2.466904 5.430720 3.931523 3.932524 6.701110 6.701043 5.188438 5.187728 6.968554 6.970028 5.380773 2.259857 6.036359 5.853837 5.854411 4.440018 4.774977 3.107180 4.775599 4.441882 3.108423 0.000000 C13H18O 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 0 172.13849999999996 AuxInfo=1/0/N:12,13,14,7,5,6,9,11,3,4,8,10,2,1/E:(1,2,3)/CRV:7.3,8.3,9.3,10.3,11.3,12.3/rA:32OCC3C3CCCC3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s2;s3s8;s1s8;s4s10;s2;s2;s2;s5;s5;s6;s6;s7;s7;s9;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3372277 0.4359598 0.3575594 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 36394 LenC2= 6818 LenP2D= 23025. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 3.41D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 174 174 174 174 174 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -580.300520162186 -580.397446900646 -0.096926738460 -580.607911745418 -0.210464844772 -580.612967976776 -0.005056231357 -580.621810946513 -0.008842969737 -580.622452243859 -0.000641297346 -580.622471514982 -0.000019271123 -580.622477593644 -0.000006078661 -580.622540603211 -0.000063009567 -580.622540550876 0.000000052335 -580.622540856358 -0.000000305481 -580.622540929271 -0.000000072913 -580.622540939972 -0.000000010702 -580.622540940405 -0.000000000432 -580.622540940477 -0.000000000073 -580.622540940490 -0.000000000013 -580.622540940 16 5.775256614443e+02 -3.143719918543e+03 1.088753984270e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200154. IVT= 113950 IEndB= 113950 NGot= 939524096 MDV= 818096471 LenX= 818096471 LenY= 818065054 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124095541. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 6.51D-15 1.01D-09 XBig12= 2.81D+02 1.04D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 6.51D-15 1.01D-09 XBig12= 8.50D+01 2.13D+00. 96 vectors produced by pass 2 Test12= 6.51D-15 1.01D-09 XBig12= 2.53D-01 5.92D-02. 96 vectors produced by pass 3 Test12= 6.51D-15 1.01D-09 XBig12= 6.61D-05 8.30D-04. 50 vectors produced by pass 4 Test12= 6.51D-15 1.01D-09 XBig12= 9.93D-09 1.11D-05. 6 vectors produced by pass 5 Test12= 6.51D-15 1.01D-09 XBig12= 1.21D-12 1.42D-07. 2 vectors produced by pass 6 Test12= 6.51D-15 1.01D-09 XBig12= 1.08D-15 5.34D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 442 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 186.880 -1.065 145.768 -0.003 0.001 94.146 302.772 -8.010 281.146 -0.013 0.004 151.938 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1734S 2017-12-19T00:35:12.000+01:00 -18.78548 -9.95674 -9.90862 -9.90234 -9.90084 -9.89854 -9.89565 -9.89334 -9.89298 -9.89234 -9.89147 -9.87277 -9.86325 -9.86322 -0.96126 -0.78239 -0.74100 -0.70785 -0.67319 -0.63777 -0.61823 -0.60278 -0.59696 -0.55596 -0.52518 -0.51640 -0.47666 -0.46317 -0.43635 -0.41562 -0.40318 -0.38757 -0.37518 -0.37452 -0.35506 -0.35343 -0.35061 -0.33683 -0.32355 -0.31749 -0.31466 -0.30618 -0.30042 -0.29906 -0.29630 -0.28925 -0.27650 -0.26805 -0.25976 -0.25651 -0.20830 -0.17904 -0.02887 -0.01210 0.03590 0.08157 0.09020 0.09917 0.10127 0.10524 0.12116 0.12196 0.13266 0.13779 0.14226 0.14560 0.15495 0.15986 0.16789 0.17560 0.17803 0.18727 0.18781 0.19440 0.21235 0.21682 0.22370 0.22851 0.23375 0.23996 0.24176 0.25641 0.26208 0.26574 0.27189 0.27847 0.28521 0.29288 0.30156 0.30256 0.30779 0.32040 0.32513 0.32982 0.33721 0.35715 0.37336 0.37555 0.37832 0.38900 0.39009 0.40343 0.41055 0.41508 0.42604 0.44012 0.44762 0.45249 0.45785 0.47144 0.48068 0.48403 0.49419 0.51624 0.53353 0.53663 0.54114 0.57270 0.57350 0.60588 0.63358 0.63834 0.66067 0.67500 0.73946 0.74157 0.75998 0.76342 0.80357 0.85108 0.89821 0.90497 0.93015 0.96834 0.97516 0.97893 0.99455 1.00740 1.02322 1.02769 1.05275 1.07665 1.09001 1.10375 1.10993 1.12726 1.13347 1.16649 1.17923 1.18748 1.19217 1.19611 1.20656 1.27499 1.27517 1.28762 1.29640 1.35014 1.39348 1.49508 1.51237 1.75411 22.33178 22.55144 22.57256 22.60444 22.63013 22.65361 22.65429 22.66071 22.69520 22.72132 22.73513 22.74716 22.83635 41.53739 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O 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 -0.461773 0.174623 0.249060 0.316924 -0.561405 -0.552922 -0.448703 0.351058 -0.572194 0.163861 -0.620840 -0.753703 -0.729770 -0.729703 0.225200 0.225216 0.225858 0.225829 0.223866 0.223828 0.262000 0.221047 0.218230 0.215115 0.215077 0.209419 0.199276 0.263244 0.199304 0.209418 0.263152 0.350409 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 -0.111364 0.174623 0.249060 0.316924 -0.110990 -0.101235 -0.001009 0.351058 -0.310193 0.163861 -0.399793 -0.105280 -0.057831 -0.057830 0.00000 6.60882396e-01 3.30360184e-01 1.35351378e-04 1.86879577e+02 -1.06518429e+00 1.45767706e+02 -3.20531139e-03 5.69546287e-04 9.41458270e+01 -121.4591 -0.0003 -0.0002 0.0001 5.8256 8.2431 12.9715 67.5292 83.8834 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -121.4495 67.4876 83.8342 151.6555 183.1450 193.9663 211.5152 246.5657 259.7127 282.8925 308.8948 312.5302 329.2056 336.5076 361.6783 395.9684 404.8145 447.8908 480.2808 481.5764 580.5902 610.5206 672.9788 686.6533 733.8836 736.6936 745.1029 802.3918 835.4720 835.7635 890.8011 912.5496 916.4549 922.0166 931.5709 946.7338 994.6219 1020.5633 1031.8214 1039.9417 1042.1726 1121.8728 1143.2315 1147.7802 1188.9453 1199.2305 1204.3078 1208.4174 1224.0928 1236.1575 1254.4004 1274.5316 1287.0125 1299.9922 1302.5034 1369.8589 1370.5304 1382.8823 1397.3913 1411.9712 1454.4639 1458.3357 1466.5365 1467.9942 1475.6950 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