Gaussian 09 GINC-KIMIK2064 CBGUSER 000093640 EM64L-G09RevD.01 30-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 172.13849999999996 0 1 AuxInfo=1/0/N:14,10,7,8,13,9,12,5,6,4,11,2,3,1/E:(3,4)/CRV:5.3,6.3,7.3,9.3,11.3,14.1/rA:34O1CCCCC3CCC3CC3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s3;s3;s3;s5s6;s4;s1s2;s11;s12;s13;s2;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s10;s10;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10025.inp" -scrdir="/scratch/" chk=000093640.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000093640 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 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 10 10 10 11 12 12 13 13 14 14 14 11 3 4 11 15 6 7 8 5 10 16 9 17 18 9 19 20 21 22 23 24 25 26 27 28 29 12 13 30 14 31 32 33 34 1.2291 1.5647 1.545 1.5049 1.1004 1.5181 1.5431 1.5426 1.5406 1.5337 1.098 1.4956 1.097 1.0973 1.339 1.088 1.0949 1.0982 1.0949 1.0964 1.0954 1.0968 1.0864 1.0955 1.0953 1.0944 1.4888 1.3394 1.0841 1.4937 1.0867 1.0947 1.0943 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 3 3 3 4 4 11 2 2 2 6 6 7 2 2 2 5 5 10 4 4 4 9 9 17 3 3 9 3 3 3 20 20 21 3 3 3 23 23 24 5 5 6 4 4 4 27 27 28 1 1 2 11 11 13 12 12 14 13 13 13 32 32 33 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 4 11 15 11 15 15 6 7 8 7 8 8 5 10 16 10 16 16 9 17 18 17 18 18 9 19 19 20 21 22 21 22 22 23 24 25 24 25 25 6 26 26 27 28 29 28 29 29 2 12 12 13 30 30 14 31 31 32 33 34 33 34 34 112.3009 110.992 107.648 110.8183 106.6113 108.2382 110.8358 112.8197 109.2845 107.0119 108.2686 108.4848 110.2543 112.6535 109.3208 109.0727 108.3282 107.0757 113.8768 108.8702 110.3948 108.8673 107.85 106.7307 124.115 117.7652 118.1173 112.3234 110.7892 112.3592 106.6693 108.844 105.4756 111.3511 111.5672 111.385 107.7405 107.4063 107.1684 123.6388 117.36 119.0012 110.6219 111.2883 111.4357 107.9647 107.2083 108.1555 120.9558 122.1519 116.8917 120.6566 118.2001 121.1433 123.3492 120.6427 116.0081 112.3007 109.8858 109.89 108.1613 108.166 108.3326 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 4 4 4 11 11 11 15 15 15 3 3 3 11 11 11 15 15 15 3 3 4 4 15 15 2 2 7 7 8 8 2 2 2 6 6 6 8 8 8 2 2 2 6 6 6 7 7 7 2 2 2 10 10 10 16 16 16 2 2 2 5 5 5 16 16 16 4 4 17 17 18 18 3 3 19 19 1 1 2 2 11 11 30 30 12 12 12 31 31 31 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 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 11 11 11 11 12 12 12 12 13 13 13 13 13 13 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 11 11 11 11 11 11 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 6 7 8 6 7 8 6 7 8 5 10 16 5 10 16 5 10 16 1 12 1 12 1 12 9 19 9 19 9 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 9 17 18 9 17 18 9 17 18 27 28 29 27 28 29 27 28 29 6 26 6 26 6 26 5 26 5 26 13 30 13 30 14 31 14 31 32 33 34 32 33 34 -43.5692 76.4148 -162.8116 -168.2373 -48.2532 72.5203 73.4786 -166.5374 -45.7638 58.117 -179.7809 -60.8668 -177.1191 -55.0171 63.897 -59.5484 62.5537 -178.5322 62.5263 -117.7399 -62.9757 116.7581 -179.5473 0.1865 14.4038 -166.1778 -108.9906 70.4278 134.2555 -46.3261 -49.8709 -169.0518 73.2524 72.2894 -46.8916 -164.5873 -171.0997 69.7194 -47.9764 58.8214 -61.5967 178.6903 -61.9984 177.5836 57.8706 -177.7974 61.7846 -57.9284 -41.9899 -163.6599 79.4906 -166.1822 72.1479 -44.7017 77.5973 -44.0727 -160.9223 -175.8907 -55.8702 64.9436 -53.1242 66.8963 -172.2899 63.894 -176.0855 -55.2717 13.539 -166.5478 135.2106 -44.8762 -109.3438 70.5694 0.7439 -179.168 -178.6726 1.4155 -0.323 179.7622 179.9466 0.0318 -179.9045 0.0454 0.0078 179.9577 -0.022 -120.4601 120.425 -179.974 59.5879 -59.527 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 197 204 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= 24681. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.42D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00115 0.00239 0.00280 0.00323 0.00373 0.00698 0.00822 0.00849 0.01264 0.01336 0.01658 0.01791 0.01931 0.02837 0.03038 0.03276 0.03582 0.04034 0.04617 0.04771 0.04889 0.05200 0.05311 0.05353 0.05423 0.05508 0.05526 0.05539 0.05576 0.05783 0.05919 0.07086 0.07338 0.07559 0.09598 0.10065 0.11263 0.13836 0.14681 0.15777 0.15888 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16010 0.16012 0.16016 0.16043 0.16116 0.16253 0.16549 0.17042 0.17653 0.21441 0.21813 0.22139 0.23573 0.25155 0.26319 0.27691 0.28073 0.28460 0.28858 0.29486 0.30089 0.31715 0.32445 0.33132 0.33462 0.33715 0.33929 0.33951 0.34002 0.34043 0.34084 0.34101 0.34206 0.34211 0.34255 0.34287 0.34311 0.34331 0.34394 0.34615 0.34972 0.35074 0.35192 0.35477 0.36508 0.55844 0.59190 0.80853 RFO step: Lambda=-1.70852717D-08. 1 2 0.00054147 0.00000013 0.00000019 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 2.40248 3.00436 2.94741 2.90227 2.10032 2.88509 2.94360 2.94216 2.92776 2.92205 2.09235 2.86013 2.09616 2.10280 2.56320 2.08055 2.08403 2.09055 2.08684 2.09050 2.08823 2.09075 2.07739 2.09097 2.09406 2.08385 2.82286 2.57927 2.07495 2.84216 2.08108 2.08503 2.09382 2.09376 1.95775 1.93348 1.85099 1.94778 1.88007 1.88905 1.90193 1.96266 1.91891 1.89668 1.88717 1.89493 1.91992 1.96011 1.87881 1.91704 1.90064 1.88579 1.98017 1.90534 1.90894 1.91452 1.91028 1.83927 2.18828 2.00825 2.08665 1.94838 1.91381 1.94529 1.88449 1.88126 1.88854 1.94144 1.94345 1.92325 1.89408 1.88088 1.87847 2.14891 2.04930 2.08497 1.92668 1.93551 1.94814 1.87698 1.88140 1.89275 2.11112 2.11756 2.05450 2.12658 2.05058 2.10591 2.19374 2.03600 2.05345 1.95883 1.93141 1.93132 1.89290 1.89321 1.85246 -0.79692 1.30716 -2.86239 -2.98620 -0.88212 1.23151 1.25105 -2.92805 -0.81442 1.05574 -3.08655 -1.01290 -3.04602 -0.90512 1.16853 -0.97478 1.16611 -3.04342 1.48567 -1.65334 -0.70921 2.43496 -2.77508 0.36909 0.27328 -2.87194 -1.87088 1.26709 2.35859 -0.78663 -0.92444 -3.01207 1.18039 1.18266 -0.90497 -2.99570 -3.05174 1.14381 -0.94692 1.00596 -1.10918 3.09084 -1.06860 3.09945 1.01629 -3.12344 1.04461 -1.03855 -0.74118 -2.88211 1.39692 -2.90726 1.23500 -0.76916 1.31398 -0.82695 -2.83110 -3.04942 -0.97096 1.14161 -0.90690 1.17156 -2.99906 1.16422 -3.04051 -0.92794 0.22848 -2.91570 2.36432 -0.77986 -1.90889 1.23012 0.01111 -3.12785 -3.12671 0.01752 0.02138 -3.13641 -3.12281 0.00259 3.13068 -0.00869 0.00579 -3.13358 0.00478 -2.11245 2.12235 -3.13905 1.02691 -1.02148 0.00002 0.00001 0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 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 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -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 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -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 0.00001 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 0.00002 -0.00005 0.00007 -0.00008 -0.00001 -0.00001 -0.00002 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-0.00003 -0.00004 -0.00003 -0.00006 -0.00007 -0.00006 0.00009 0.00000 0.00010 0.00021 0.00013 0.00023 0.00022 0.00013 0.00023 0.00035 0.00050 0.00027 0.00041 0.00036 0.00051 -0.00024 -0.00037 -0.00031 -0.00044 -0.00022 -0.00035 -0.00036 -0.00024 -0.00019 -0.00025 -0.00013 -0.00008 -0.00036 -0.00024 -0.00019 -0.00038 -0.00034 -0.00039 -0.00049 -0.00045 -0.00049 -0.00034 -0.00030 -0.00035 -0.00038 -0.00043 -0.00046 -0.00033 -0.00038 -0.00041 -0.00033 -0.00039 -0.00042 0.00003 0.00005 0.00006 -0.00013 -0.00011 -0.00010 -0.00013 -0.00011 -0.00010 0.00037 0.00048 0.00045 0.00057 0.00049 0.00061 0.00000 -0.00012 0.00013 0.00001 -0.00060 -0.00051 -0.00074 -0.00065 0.00001 0.00003 -0.00008 -0.00006 -0.00004 0.00001 -0.00002 -0.00006 -0.00001 -0.00004 2.40250 3.00435 2.94752 2.90214 2.10033 2.88509 2.94357 2.94223 2.92777 2.92195 2.09232 2.86012 2.09614 2.10278 2.56321 2.08051 2.08403 2.09056 2.08682 2.09049 2.08822 2.09073 2.07738 2.09097 2.09406 2.08384 2.82283 2.57927 2.07494 2.84213 2.08107 2.08502 2.09382 2.09375 1.95772 1.93351 1.85098 1.94792 1.87991 1.88907 1.90204 1.96270 1.91889 1.89658 1.88713 1.89493 1.91978 1.96015 1.87892 1.91703 1.90064 1.88580 1.98018 1.90540 1.90885 1.91453 1.91027 1.83931 2.18821 2.00834 2.08663 1.94838 1.91376 1.94542 1.88442 1.88132 1.88846 1.94140 1.94348 1.92324 1.89405 1.88090 1.87850 2.14891 2.04929 2.08498 1.92671 1.93558 1.94812 1.87695 1.88137 1.89273 2.11111 2.11753 2.05455 2.12661 2.05056 2.10590 2.19372 2.03601 2.05345 1.95885 1.93141 1.93139 1.89285 1.89318 1.85245 -0.79676 1.30731 -2.86224 -2.98623 -0.88216 1.23148 1.25099 -2.92812 -0.81448 1.05583 -3.08655 -1.01280 -3.04580 -0.90499 1.16876 -0.97456 1.16624 -3.04319 1.48602 -1.65284 -0.70894 2.43538 -2.77472 0.36960 0.27304 -2.87231 -1.87118 1.26665 2.35837 -0.78698 -0.92479 -3.01230 1.18020 1.18242 -0.90509 -2.99577 -3.05210 1.14358 -0.94710 1.00557 -1.10952 3.09045 -1.06908 3.09901 1.01580 -3.12378 1.04431 -1.03890 -0.74156 -2.88254 1.39646 -2.90759 1.23462 -0.76957 1.31364 -0.82733 -2.83152 -3.04939 -0.97091 1.14166 -0.90703 1.17145 -2.99916 1.16409 -3.04062 -0.92804 0.22885 -2.91522 2.36477 -0.77930 -1.90840 1.23072 0.01110 -3.12797 -3.12658 0.01754 0.02078 -3.13692 -3.12355 0.00193 3.13069 -0.00866 0.00571 -3.13364 0.00474 -2.11244 2.12233 -3.13911 1.02689 -1.02153 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000006 0.002346 0.000541 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.740590e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 10 10 10 11 12 12 13 13 14 14 14 11 3 4 11 15 6 7 8 5 10 16 9 17 18 9 19 20 21 22 23 24 25 26 27 28 29 12 13 30 14 31 32 33 34 1.2713 1.5898 1.5597 1.5358 1.1114 1.5267 1.5577 1.5569 1.5493 1.5463 1.1072 1.5135 1.1092 1.1128 1.3564 1.101 1.1028 1.1063 1.1043 1.1062 1.105 1.1064 1.0993 1.1065 1.1081 1.1027 1.4938 1.3649 1.098 1.504 1.1013 1.1034 1.108 1.108 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 3 3 3 4 4 11 2 2 2 6 6 7 2 2 2 5 5 10 4 4 4 9 9 17 3 3 9 3 3 3 20 20 21 3 3 3 23 23 24 5 5 6 4 4 4 27 27 28 1 1 2 11 11 13 12 12 14 13 13 13 32 32 33 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 4 11 15 11 15 15 6 7 8 7 8 8 5 10 16 10 16 16 9 17 18 17 18 18 9 19 19 20 21 22 21 22 22 23 24 25 24 25 25 6 26 26 27 28 29 28 29 29 2 12 12 13 30 30 14 31 31 32 33 34 33 34 34 112.1709 110.7805 106.054 111.5996 107.72 108.2346 108.9723 112.4519 109.9457 108.6717 108.127 108.5718 110.0033 112.3062 107.6481 109.8384 108.8988 108.0478 113.4555 109.1678 109.3744 109.6942 109.4511 105.3824 125.3792 115.0642 119.5562 111.6338 109.653 111.4568 107.9731 107.7881 108.2056 111.2361 111.3515 110.1942 108.5227 107.7665 107.6285 123.1237 117.4161 119.4601 110.3909 110.8968 111.6201 107.5431 107.7962 108.4468 120.9583 121.3275 117.714 121.8443 117.4893 120.6597 125.6918 116.6542 117.6539 112.2327 110.6615 110.6566 108.4554 108.4732 106.1383 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 4 4 4 11 11 11 15 15 15 3 3 3 11 11 11 15 15 15 3 3 4 4 15 15 2 2 7 7 8 8 2 2 2 6 6 6 8 8 8 2 2 2 6 6 6 7 7 7 2 2 2 10 10 10 16 16 16 2 2 2 5 5 5 16 16 16 4 4 17 17 18 18 3 3 19 19 1 1 2 2 11 11 30 30 12 12 12 31 31 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 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 11 11 11 11 12 12 12 12 13 13 13 13 13 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 11 11 11 11 11 11 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 6 7 8 6 7 8 6 7 8 5 10 16 5 10 16 5 10 16 1 12 1 12 1 12 9 19 9 19 9 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 9 17 18 9 17 18 9 17 18 27 28 29 27 28 29 27 28 29 6 26 6 26 6 26 5 26 5 26 13 30 13 30 14 31 14 31 32 33 34 32 33 -45.66 74.895 -164.003 -171.0967 -50.5417 70.5603 71.6799 -167.7651 -46.6631 60.4894 -176.8464 -58.0349 -174.5239 -51.8596 66.9518 -55.851 66.8133 -174.3753 85.1226 -94.7295 -40.6348 139.5132 -159.0004 21.1476 15.6579 -164.55 -107.1933 72.5989 135.1372 -45.0707 -52.9664 -172.5787 67.6312 67.7615 -51.8507 -171.6409 -174.852 65.5358 -54.2544 57.6371 -63.5511 177.0922 -61.2261 177.5857 58.229 -178.9598 59.8519 -59.5047 -42.4667 -165.1325 80.0377 -166.574 70.7602 -44.0696 75.2853 -47.3805 -162.2103 -174.7189 -55.632 65.4092 -51.9616 67.1253 -171.8335 66.7048 -174.2082 -53.1671 13.0908 -167.0575 135.4654 -44.6829 -109.3711 70.4806 0.6364 -179.2124 -179.1472 1.004 1.2249 -179.7033 -178.9236 0.1482 179.3748 -0.498 0.332 -179.5408 0.2741 -121.0343 121.6017 -179.8543 58.8374 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:14,10,7,8,13,9,12,5,6,4,11,2,3,1/E:(3,4)/CRV:5.3,6.3,7.3,9.3,11.3,14.1/rA:34O1CCCCC3CCC3CC3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s3;s3;s3;s5s6;s4;s1s2;s11;s12;s13;s2;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s10;s10;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.382838 0.000000 3.016871 1.564749 0.000000 3.004776 1.545000 2.582680 0.000000 4.447170 2.531477 3.019039 1.540574 0.000000 4.349490 2.538266 1.518070 2.891171 2.499754 0.000000 2.763117 2.588943 1.543133 3.266654 3.922047 2.461003 0.000000 3.754042 2.534251 1.542606 3.901072 4.274555 2.480390 2.504067 0.000000 4.865122 2.865550 2.525419 2.544713 1.495629 1.339043 3.445654 3.635718 0.000000 3.497724 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0.36546 0.95336 0.67531 0.86608 0.05377 0.17185 0.00200 1.17439 0.81394 0.75911 0.47910 0.92259 0.78732 0.92231 0.02861 0.25783 0.17101 1.17448 0.81403 0.76576 0.48807 0.93284 0.68997 0.94910 0.00616 0.19644 0.09951 1.17417 0.81432 0.72827 0.70315 0.90456 0.92777 0.91730 0.16999 0.21314 0.19416 0.52028 0.27521 0.51952 0.22613 0.51703 0.26674 0.51568 0.27077 0.52101 0.25651 0.51469 0.25047 0.51573 0.27358 0.51449 0.24807 0.51510 0.26686 0.51616 0.25488 0.51474 0.26747 0.52170 0.27615 0.51521 0.26599 0.51561 0.27825 0.51592 0.24324 0.52099 0.23724 0.51644 0.21414 0.51434 0.25537 0.50995 0.25513 0.50994 0.25524 -1.0927 0.5591 -2.4165 2.7104 -75.2336 -84.4927 -90.6568 0.8046 3.3557 0.4130 8.2275 -1.0317 -7.1958 0.8046 3.3557 0.4130 -43.6887 -3.2898 -3.3171 9.9890 0.3473 -3.7221 0.6750 4.7875 5.0223 1.1579 -2500.7448 -1094.4796 -476.5230 14.2969 -38.9787 3.7988 5.1032 -0.1385 -0.8271 -623.4797 -550.1176 -261.9314 3.6376 -9.3955 3.0434 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:14,10,7,8,13,9,12,5,6,4,11,2,3,1/E:(3,4)/CRV:5.3,6.3,7.3,9.3,11.3,14.1/rA:34O1CCCCC3CCC3CC3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s3;s3;s3;s5s6;s4;s1s2;s11;s12;s13;s2;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s10;s10;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.446191 0.000000 3.272037 1.589840 0.000000 2.920872 1.559700 2.613766 0.000000 4.427796 2.546807 3.067512 1.549306 0.000000 4.555172 2.537071 1.526724 2.900035 2.524704 0.000000 3.102290 2.616400 1.557687 3.281205 3.967688 2.505991 0.000000 4.064976 2.576889 1.556921 3.953963 4.340401 2.496791 2.528875 0.000000 4.983583 2.878244 2.562934 2.560817 1.513515 1.356386 3.502260 3.681336 0.000000 3.202864 2.579617 3.995475 1.546280 2.533250 4.385063 4.638274 5.146094 3.890465 0.000000 1.271338 1.535814 2.572720 2.560268 3.917474 3.894260 2.992947 3.148275 4.376106 2.986154 0.000000 2.412994 2.593070 3.477359 3.825586 5.024883 4.828644 4.081360 3.394420 5.408905 3.996982 1.493796 0.000000 2.875973 3.862562 4.680982 4.956769 6.273425 6.106208 4.998956 4.515427 6.719090 4.918013 2.499162 1.364889 0.000000 4.379125 5.145588 5.892056 6.311045 7.531965 7.281951 6.311062 5.423419 7.931389 6.186740 3.922523 2.553479 1.504004 0.000000 3.300177 1.111442 2.177202 2.173295 2.721197 2.825777 3.525523 2.652143 3.040501 2.854716 2.159230 2.628082 3.979774 5.040690 0.000000 2.741700 2.169267 2.804073 1.107223 2.176589 3.138367 2.907405 4.294160 2.930563 2.162815 2.833345 4.283337 5.271131 6.720747 3.073554 0.000000 5.012054 3.493155 3.966609 2.181578 1.109238 3.313840 4.593798 5.341051 2.157007 2.855550 4.726599 5.939599 7.119112 8.430844 3.784834 2.423085 0.000000 4.980619 2.954632 3.695435 2.186870 1.112753 3.173954 4.834491 4.711664 2.156527 2.644379 4.291969 5.153042 6.419180 7.543541 2.705665 3.078714 1.767330 0.000000 5.426722 3.527841 2.228722 3.994632 3.519306 1.100977 2.915686 2.690319 2.127253 5.486000 4.776287 5.591830 6.833725 7.930116 3.744446 4.143568 4.206137 4.108556 0.000000 3.011484 2.829796 2.215684 2.949045 3.683551 2.835136 1.102820 3.506418 3.461074 4.253643 3.219575 4.548462 5.422278 6.839914 3.870839 2.245493 4.075389 4.680400 3.397052 0.000000 4.180274 3.565988 2.193024 4.194175 4.599850 2.676760 1.106274 2.806005 3.804826 5.633679 4.051506 5.016708 5.913754 7.140015 4.350795 3.801253 5.168041 5.485987 2.652570 1.786890 0.000000 2.675363 2.943577 2.214579 3.820826 4.781584 3.477692 1.104308 2.738898 4.488814 4.959290 2.736718 3.635159 4.313405 5.594110 3.844739 3.451904 5.443727 5.572976 3.875095 1.783203 1.790728 0.000000 4.655622 2.810113 2.212574 4.161220 4.338339 2.765100 3.508393 1.106245 3.721277 5.209889 3.545456 3.538335 4.736717 5.471704 2.423604 4.744895 5.412016 4.449449 2.974601 4.383560 3.811763 3.778524 0.000000 3.705710 2.860163 2.213125 4.364212 5.056152 3.474777 2.782417 1.105042 4.614045 5.373868 2.850512 2.780644 3.690341 4.523065 3.006912 4.643357 6.050113 5.418994 3.735921 3.781349 3.188701 2.532871 1.794879 0.000000 4.921901 3.545080 2.199394 4.778558 4.986754 2.724624 2.762493 1.106380 4.040475 6.091336 4.144976 4.422740 5.447315 6.290747 3.681153 4.986045 5.913717 5.434735 2.460907 3.804005 2.583504 3.047765 1.787397 1.784854 0.000000 6.067908 3.968082 3.547159 3.553334 2.243079 2.124839 4.394118 4.512211 1.099306 4.766720 5.473875 6.472742 7.796325 8.975761 4.028271 3.865015 2.514473 2.661239 2.440189 4.323640 4.498809 5.435564 4.464141 5.521832 4.694326 0.000000 4.085458 3.536665 4.801157 2.192621 2.715991 4.941489 5.344046 6.066801 4.197656 1.106496 4.036488 5.096674 5.970887 7.237123 3.819954 2.548582 2.598949 2.814850 6.021752 4.788609 6.275159 5.765206 6.132072 6.379833 6.946659 4.902734 0.000000 3.783440 2.808226 4.311901 2.200290 2.847869 4.670215 5.234283 5.217736 4.158408 1.108129 3.254276 3.897359 4.855357 5.941289 2.638901 3.093185 3.347420 2.519054 5.747534 5.037151 6.211976 5.531074 5.055222 5.445421 6.224450 4.985711 1.786465 0.000000 2.599866 2.894276 4.339116 2.205332 3.503545 5.025133 4.737086 5.418501 4.743989 1.102725 2.706512 3.672344 4.336440 5.637221 3.327929 2.476908 3.806986 3.716495 6.110074 4.332213 5.805906 4.826253 5.604234 5.431726 6.394027 5.691374 1.784986 1.793675 0.000000 3.365708 2.742111 3.520492 4.087109 5.016732 4.703332 4.459978 3.126302 5.279136 4.322985 2.225143 1.098018 2.144068 2.815945 2.343629 4.744892 6.029345 4.967249 5.394751 5.053480 5.289411 4.177994 2.938884 2.645718 4.167778 6.273257 5.421275 3.988813 4.237999 0.000000 2.512677 4.182459 4.991596 5.068172 6.514548 6.447957 5.004860 5.060113 7.035180 4.972354 2.662353 2.103401 1.101262 2.238813 4.545343 5.172545 7.243519 6.790904 7.205611 5.267187 5.949066 4.220305 5.458884 4.239426 5.940008 8.132583 5.945674 5.115505 4.206634 3.093678 0.000000 4.928799 5.176709 5.872072 6.433588 7.487871 7.156537 6.520343 5.211038 7.802820 6.367343 4.208216 2.719190 2.176045 1.103350 4.851154 6.986348 8.458149 7.380016 7.749953 7.146418 7.293290 5.919486 5.055148 4.389976 6.068595 8.793575 7.437596 5.966609 5.988030 2.526091 3.147175 0.000000 4.867666 5.805680 6.734190 6.798595 8.059765 8.094703 7.152965 6.400728 8.623205 6.428338 4.542146 3.275902 2.160019 1.108000 5.683366 7.218757 8.896602 8.007520 8.818277 7.571242 8.046068 6.448892 6.408982 5.549627 7.316002 9.672263 7.412338 6.134522 5.785122 3.586350 2.601724 1.794174 0.000000 4.868450 5.820727 6.349575 7.054763 8.300537 7.798224 6.580303 5.758000 8.579165 7.061400 4.549397 3.278789 2.159934 1.107969 5.818155 7.354659 9.202037 8.402486 8.350292 7.171353 7.312664 5.739191 5.925226 4.744208 6.492016 9.625367 8.116305 6.910388 6.473545 3.594157 2.599831 1.794349 1.771360 0.000000 1.0435713 0.4507742 0.3773286 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 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= 7319 LenP2D= 24562. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.48D-03 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= 177 177 178 178 178 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -581.391301086735 -581.526082046300 -0.134780959565 -581.668393151525 -0.142311105225 -579.106402908093 2.561990243432 -581.462077012737 -2.355674104644 -581.750101017358 -0.288024004621 -581.762152709128 -0.012051691770 -581.763844347037 -0.001691637909 -581.764147930378 -0.000303583341 -581.764150373562 -0.000002443184 -581.764270443709 -0.000120070147 -581.764270424109 0.000000019600 -581.764270813253 -0.000000389144 -581.764270956745 -0.000000143492 -581.764270958697 -0.000000001952 -581.764270959523 -0.000000000827 -581.764270959588 -0.000000000065 -581.764270959604 -0.000000000016 -581.764270960 18 5.794378046603e+02 -3.219512705755e+03 1.124946541298e+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= 402653184 MDV= 269845012 LenX= 269845012 LenY= 269812171 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. -4.29904991e-01 2.19948242e-01 -9.50726665e-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 -0.010551087 -0.004412625 0.056616443 0.010633570 0.000707566 -0.003544732 0.005520266 -0.007554549 0.001447190 0.005539136 0.006731343 -0.001972320 -0.000512520 -0.002238762 0.002763357 -0.007721261 -0.003264727 -0.000567831 0.002289834 -0.006671536 0.005942270 -0.001437380 -0.001249246 -0.002742150 0.006288314 0.006748458 -0.000642653 -0.002741788 -0.001376831 0.002644383 -0.001643432 0.007286884 -0.046926228 0.018143582 -0.000947171 0.005210676 -0.022326711 -0.000204426 -0.004936945 0.001720826 0.000361444 -0.001339168 0.001055584 -0.000120829 -0.006303392 0.000680878 -0.004541345 0.005796019 0.003497372 0.006784161 0.002622479 -0.002837329 0.006907817 -0.006799103 0.000788636 -0.009228627 -0.000568343 -0.001104120 0.003638478 0.002911682 0.006817864 -0.003736996 -0.003016671 -0.005710401 0.001202120 0.002022240 0.000526702 0.002207232 -0.006268562 -0.006886547 -0.001091389 0.002401207 0.004005973 -0.004429860 0.001429665 0.008712048 0.001716007 -0.002112452 0.003878821 0.005404631 0.001429907 -0.001907712 0.001371079 -0.007390596 -0.006346955 0.000251757 0.003274503 0.001352244 0.001303128 -0.008410266 0.003747462 -0.001280690 0.009193829 0.001516556 0.000915597 -0.005423526 -0.007746269 0.004323091 0.002395530 -0.007242157 -0.005511184 0.000863560 0.056616443 0.009014251 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -581.775196551319 -581.775210802936 -0.000014251617 -581.775210370651 0.000000432285 -581.775210877981 -0.000000507329 -581.775210886749 -0.000000008768 -581.775210889768 -0.000000003019 -581.775210890209 -0.000000000442 -581.775210890206 0.000000000003 -581.775210890 8 5.786205310287e+02 -3.197532824706e+03 1.114445475904e+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= 402653184 MDV= 269845012 LenX= 269845012 LenY= 269812171 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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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 1.13252 0.85914 0.97242 0.87536 1.33182 0.97924 1.05722 0.45227 0.35945 0.21960 1.17433 0.81393 0.71931 0.65201 0.85939 0.86077 0.90161 0.05192 0.05422 0.12700 1.17441 0.81393 0.72699 0.52855 0.85412 0.84114 0.86235 0.01620 -0.02881 -0.04194 1.17433 0.81410 0.72213 0.56777 0.85045 0.85271 0.90809 0.03833 0.03381 0.13373 1.17428 0.81417 0.72438 0.65435 0.88332 0.88631 0.90244 0.11323 0.14260 0.17616 1.17446 0.81402 0.75225 0.50174 0.87637 0.93416 0.77221 0.04584 0.09730 0.24504 1.17426 0.81423 0.72446 0.71455 0.92688 0.91179 0.86396 0.22513 0.23617 0.13801 1.17427 0.81423 0.72391 0.71975 0.91340 0.89155 0.89554 0.22259 0.19977 0.20227 1.17445 0.81414 0.75049 0.52796 0.91057 0.90345 0.76986 0.11363 0.01166 0.24803 1.17424 0.81428 0.72229 0.72305 0.91598 0.87454 0.91715 0.21995 0.16332 0.23863 1.17465 0.81372 0.78807 0.41015 0.93506 0.66642 0.85082 0.06058 0.17926 -0.01334 1.17442 0.81398 0.75798 0.49105 0.91280 0.78304 0.91486 0.01259 0.26598 0.16559 1.17452 0.81405 0.76474 0.51375 0.92093 0.68363 0.94313 0.00990 0.19476 0.08972 1.17420 0.81435 0.72588 0.71830 0.89747 0.91948 0.91364 0.17498 0.21253 0.19721 0.51400 0.28441 0.51516 0.24081 0.51200 0.27369 0.50943 0.28287 0.51551 0.27422 0.51131 0.25585 0.51131 0.28149 0.51114 0.25801 0.51095 0.27421 0.51271 0.24996 0.51096 0.27535 0.51551 0.28743 0.51120 0.27862 0.51067 0.28909 0.51076 0.23547 0.51506 0.24938 0.50960 0.23212 0.51028 0.25934 0.50425 0.26074 0.50437 0.26088 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 -0.239046 -0.214493 0.253047 -0.095451 -0.471238 -0.213384 -0.729444 -0.757297 -0.224242 -0.763433 0.134608 -0.292280 -0.109148 -0.748043 0.201582 0.244030 0.214302 0.207694 0.210266 0.232837 0.207195 0.230850 0.214839 0.237328 0.213693 0.197063 0.210187 0.200241 0.253762 0.235556 0.258280 0.230383 0.235007 0.234747 0.00000 -3.85170087e-01 -1.99929060e-01 -1.02600769e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9790 -0.5082 -2.6079 2.8315 -74.4668 -85.0796 -91.1822 2.5153 4.0015 -0.6725 9.1094 -1.5034 -7.6060 2.5153 4.0015 -0.6725 -48.4976 -14.3888 -3.1452 11.0565 -6.1366 -6.1487 2.2926 -3.8111 3.9621 2.1709 -2494.7912 -1128.5093 -501.0208 -45.7604 -31.9982 -80.0000 -47.7663 -0.1828 -56.3472 -636.8411 -560.0211 -271.8684 -10.7574 -11.0999 -17.0822 0 -581.7752109 9.519E-9 1.478E-5 6.7726263,-1.1177451,-5.6548811,1.8700612,2.9750453,-0.5000023 C01 [X(C13H20O1)] -0.3851701 -0.1999291 -1.0260077 @ -0.000012995 0.000008219 0.000012957 -0.000064361 -0.000028258 0.000018425 0.000014614 0.000035375 0.000015341 -0.000004043 0.000033722 0.000017139 0.000010193 0.000003109 -0.000002837 0.000005560 -0.000053656 0.000002146 -0.000021487 0.000024673 -0.000007334 0.000002427 -0.000021686 0.000003003 -0.000003541 0.000018545 -0.000001138 0.000014955 -0.000023036 -0.000011242 0.000038648 0.000004487 -0.000048412 0.000004648 -0.000004864 0.000002683 -0.000002537 -0.000006782 0.000004849 0.000007042 -0.000013559 0.000009627 0.000006941 0.000005346 -0.000004483 -0.000001852 0.000016063 -0.000009310 -0.000001750 0.000004252 -0.000008367 -0.000010056 -0.000006881 -0.000002822 0.000005929 0.000016626 0.000012341 0.000009739 0.000005050 0.000004256 0.000004760 0.000000939 0.000012397 0.000013834 -0.000004748 0.000010751 0.000000569 -0.000002737 0.000005795 0.000002516 -0.000003462 0.000002993 0.000004884 0.000006383 0.000009977 0.000002917 0.000005731 0.000009372 -0.000008751 0.000007198 -0.000010262 -0.000006574 0.000005066 -0.000009025 -0.000004892 0.000003941 -0.000009323 0.000000038 -0.000005193 0.000001600 -0.000003934 -0.000002360 -0.000008854 -0.000002292 -0.000011506 -0.000004016 -0.000001729 -0.000008263 -0.000010470 0.000000582 -0.000007736 -0.000007756 172.13849999999996 AuxInfo=1/0/N:14,10,7,8,13,9,12,5,6,4,11,2,3,1/E:(3,4)/CRV:5.3,6.3,7.3,9.3,11.3,14.1/rA:34O1CCCCC3CCC3CC3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s3;s3;s3;s5s6;s4;s1s2;s11;s12;s13;s2;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s10;s10;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000093640 EM64L-G09RevD.01 30-Jun-2017 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:14,10,7,8,13,9,12,5,6,4,11,2,3,1/E:(3,4)/CRV:5.3,6.3,7.3,9.3,11.3,14.1/rA:34O1CCCCC3CCC3CC3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s3;s3;s3;s5s6;s4;s1s2;s11;s12;s13;s2;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s10;s10;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14725.inp" -scrdir="/scratch/" chk=000093640-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000093640 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| 0.000429 0.000084 0.103301 0.029738 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.313056e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 922.6915847699 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:14,10,7,8,13,9,12,5,6,4,11,2,3,1/E:(3,4)/CRV:5.3,6.3,7.3,9.3,11.3,14.1/rA:34O1CCCCC3CCC3CC3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s3;s3;s3;s5s6;s4;s1s2;s11;s12;s13;s2;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s10;s10;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.446192 0.000000 3.272038 1.589840 0.000000 2.920872 1.559700 2.613766 0.000000 4.427796 2.546807 3.067512 1.549306 0.000000 4.555173 2.537071 1.526725 2.900035 2.524704 0.000000 3.102290 2.616400 1.557687 3.281205 3.967688 2.505991 0.000000 4.064977 2.576890 1.556921 3.953963 4.340402 2.496791 2.528874 0.000000 4.983583 2.878244 2.562935 2.560817 1.513515 1.356387 3.502260 3.681336 0.000000 3.202864 2.579618 3.995475 1.546280 2.533249 4.385063 4.638274 5.146095 3.890465 0.000000 1.271338 1.535814 2.572720 2.560268 3.917474 3.894260 2.992947 3.148276 4.376107 2.986155 0.000000 2.412995 2.593071 3.477360 3.825586 5.024884 4.828645 4.081360 3.394421 5.408906 3.996983 1.493796 0.000000 2.875973 3.862562 4.680982 4.956768 6.273425 6.106208 4.998955 4.515427 6.719090 4.918013 2.499161 1.364888 0.000000 4.379125 5.145588 5.892056 6.311045 7.531965 7.281951 6.311062 5.423420 7.931389 6.186741 3.922522 2.553479 1.504004 0.000000 3.300177 1.111442 2.177202 2.173295 2.721197 2.825777 3.525522 2.652143 3.040501 2.854716 2.159230 2.628082 3.979773 5.040690 0.000000 2.741700 2.169267 2.804074 1.107224 2.176589 3.138367 2.907405 4.294160 2.930563 2.162815 2.833346 4.283338 5.271131 6.720748 3.073554 0.000000 5.012055 3.493155 3.966610 2.181578 1.109238 3.313841 4.593798 5.341051 2.157007 2.855550 4.726600 5.939600 7.119112 8.430844 3.784834 2.423085 0.000000 4.980619 2.954632 3.695435 2.186869 1.112753 3.173954 4.834491 4.711664 2.156527 2.644379 4.291969 5.153042 6.419179 7.543540 2.705664 3.078714 1.767331 0.000000 5.426722 3.527840 2.228722 3.994632 3.519307 1.100977 2.915686 2.690318 2.127254 5.486001 4.776287 5.591830 6.833724 7.930116 3.744445 4.143568 4.206138 4.108556 0.000000 3.011485 2.829797 2.215684 2.949046 3.683551 2.835136 1.102820 3.506419 3.461074 4.253643 3.219575 4.548463 5.422278 6.839914 3.870839 2.245493 4.075390 4.680400 3.397052 0.000000 4.180274 3.565988 2.193024 4.194175 4.599850 2.676760 1.106274 2.806005 3.804826 5.633679 4.051506 5.016708 5.913754 7.140015 4.350794 3.801252 5.168042 5.485987 2.652570 1.786890 0.000000 2.675363 2.943577 2.214579 3.820826 4.781585 3.477693 1.104309 2.738898 4.488815 4.959290 2.736718 3.635159 4.313405 5.594110 3.844739 3.451904 5.443727 5.572976 3.875095 1.783203 1.790728 0.000000 4.655622 2.810113 2.212573 4.161220 4.338339 2.765101 3.508393 1.106245 3.721277 5.209889 3.545456 3.538335 4.736717 5.471703 2.423603 4.744895 5.412016 4.449448 2.974601 4.383560 3.811764 3.778524 0.000000 3.705710 2.860163 2.213124 4.364212 5.056152 3.474777 2.782417 1.105041 4.614045 5.373869 2.850512 2.780645 3.690342 4.523065 3.006911 4.643357 6.050113 5.418994 3.735921 3.781349 3.188701 2.532872 1.794878 0.000000 4.921902 3.545081 2.199394 4.778559 4.986755 2.724625 2.762493 1.106379 4.040476 6.091337 4.144976 4.422740 5.447315 6.290747 3.681153 4.986046 5.913718 5.434736 2.460907 3.804005 2.583504 3.047766 1.787397 1.784854 0.000000 6.067908 3.968081 3.547159 3.553333 2.243079 2.124838 4.394117 4.512210 1.099305 4.766720 5.473875 6.472742 7.796325 8.975760 4.028271 3.865014 2.514474 2.661239 2.440189 4.323639 4.498808 5.435564 4.464140 5.521831 4.694326 0.000000 4.085457 3.536664 4.801157 2.192620 2.715990 4.941488 5.344045 6.066801 4.197655 1.106495 4.036487 5.096674 5.970886 7.237122 3.819954 2.548582 2.598949 2.814850 6.021752 4.788609 6.275159 5.765205 6.132071 6.379833 6.946659 4.902733 0.000000 3.783439 2.808226 4.311901 2.200290 2.847869 4.670215 5.234283 5.217736 4.158408 1.108129 3.254275 3.897359 4.855356 5.941289 2.638901 3.093185 3.347420 2.519053 5.747534 5.037151 6.211975 5.531073 5.055221 5.445421 6.224450 4.985710 1.786465 0.000000 2.599866 2.894277 4.339116 2.205332 3.503545 5.025134 4.737086 5.418502 4.743989 1.102725 2.706512 3.672344 4.336440 5.637221 3.327929 2.476909 3.806986 3.716494 6.110074 4.332214 5.805906 4.826253 5.604234 5.431726 6.394027 5.691374 1.784986 1.793674 0.000000 3.365708 2.742111 3.520492 4.087109 5.016733 4.703333 4.459978 3.126303 5.279136 4.322986 2.225143 1.098018 2.144067 2.815945 2.343629 4.744893 6.029345 4.967249 5.394751 5.053481 5.289411 4.177994 2.938884 2.645719 4.167778 6.273257 5.421274 3.988812 4.237999 0.000000 2.512678 4.182459 4.991596 5.068172 6.514548 6.447958 5.004860 5.060114 7.035180 4.972354 2.662353 2.103400 1.101262 2.238813 4.545343 5.172545 7.243519 6.790903 7.205611 5.267187 5.949066 4.220304 5.458883 4.239426 5.940008 8.132583 5.945673 5.115504 4.206634 3.093678 0.000000 4.928800 5.176710 5.872073 6.433589 7.487872 7.156538 6.520343 5.211039 7.802821 6.367344 4.208216 2.719190 2.176045 1.103350 4.851154 6.986348 8.458150 7.380015 7.749953 7.146419 7.293291 5.919486 5.055149 4.389977 6.068595 8.793575 7.437596 5.966609 5.988030 2.526091 3.147174 0.000000 4.867666 5.805680 6.734190 6.798595 8.059765 8.094704 7.152965 6.400729 8.623205 6.428339 4.542146 3.275902 2.160020 1.108001 5.683366 7.218757 8.896603 8.007520 8.818276 7.571242 8.046068 6.448892 6.408982 5.549627 7.316002 9.672263 7.412338 6.134521 5.785122 3.586350 2.601723 1.794174 0.000000 4.868451 5.820727 6.349574 7.054763 8.300537 7.798224 6.580302 5.758000 8.579165 7.061400 4.549397 3.278789 2.159935 1.107969 5.818155 7.354659 9.202037 8.402485 8.350291 7.171353 7.312663 5.739190 5.925225 4.744208 6.492015 9.625366 8.116304 6.910388 6.473545 3.594156 2.599831 1.794349 1.771360 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:14,10,7,8,13,9,12,5,6,4,11,2,3,1/E:(3,4)/CRV:5.3,6.3,7.3,9.3,11.3,14.1/rA:34O1CCCCC3CCC3CC3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s3;s3;s3;s5s6;s4;s1s2;s11;s12;s13;s2;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s10;s10;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0435712 0.4507742 0.3773286 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= 7319 LenP2D= 24562. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.48D-03 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 -581.420567896164 -581.545040068412 -0.124472172248 -581.642056934857 -0.097016866445 -579.315177187780 2.326879747077 -581.486820201990 -2.171643014210 -581.762534942878 -0.275714740888 -581.772006833946 -0.009471891068 -581.774537512650 -0.002530678704 -581.775061229489 -0.000523716838 -581.775063834569 -0.000002605080 -581.775243729167 -0.000179894598 -581.775243822446 -0.000000093279 -581.775243989167 -0.000000166721 -581.775244194158 -0.000000204991 -581.775244219191 -0.000000025033 -581.775244220126 -0.000000000935 -581.775244220194 -0.000000000068 -581.775244220200 -0.000000000006 -581.775244220196 0.000000000004 -581.775244220 19 5.786203956401e+02 -3.197532658229e+03 1.114445433599e+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= 402653184 MDV= 269844708 LenX= 269844708 LenY= 269811867 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= 402652660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135664860. 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= 2.65D+02 1.07D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 6.73D-15 1.00D-09 XBig12= 5.27D+01 2.15D+00. 102 vectors produced by pass 2 Test12= 6.73D-15 1.00D-09 XBig12= 8.81D-02 2.81D-02. 102 vectors produced by pass 3 Test12= 6.73D-15 1.00D-09 XBig12= 3.33D-05 5.80D-04. 47 vectors produced by pass 4 Test12= 6.73D-15 1.00D-09 XBig12= 2.19D-09 4.88D-06. 3 vectors produced by pass 5 Test12= 6.73D-15 1.00D-09 XBig12= 6.24D-14 3.24D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 458 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 184.034 5.479 133.467 -2.270 0.653 113.604 289.325 17.817 218.451 -7.655 6.320 217.116 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1908S 2017-06-30T04:04:53.000+02:00 -18.74052 -9.97536 -9.92563 -9.91922 -9.90618 -9.90544 -9.90162 -9.89644 -9.89264 -9.89124 -9.88975 -9.88206 -9.87278 -9.87251 -0.93433 -0.76591 -0.73104 -0.70816 -0.68430 -0.65142 -0.61880 -0.60968 -0.60048 -0.55219 -0.51144 -0.50547 -0.47168 -0.45022 -0.43596 -0.40808 -0.40250 -0.39673 -0.38661 -0.37909 -0.36774 -0.36228 -0.35334 -0.34555 -0.34110 -0.33852 -0.33343 -0.32596 -0.31686 -0.31299 -0.30499 -0.29757 -0.29544 -0.27171 -0.26206 -0.25887 -0.23298 -0.20633 -0.18991 -0.09220 -0.00906 0.02018 0.08257 0.09013 0.09531 0.10372 0.11225 0.11984 0.12129 0.12652 0.13576 0.13960 0.14454 0.15042 0.15407 0.15470 0.15627 0.16243 0.17477 0.17954 0.18243 0.18529 0.18939 0.19473 0.20790 0.21167 0.21567 0.22398 0.22862 0.23278 0.23796 0.24580 0.25443 0.25609 0.27159 0.27401 0.28231 0.30439 0.31019 0.31757 0.32118 0.32614 0.33098 0.33447 0.35129 0.35935 0.36997 0.37571 0.37877 0.39165 0.39858 0.40230 0.41752 0.42161 0.43249 0.44571 0.45811 0.47449 0.48304 0.49108 0.50435 0.51063 0.52427 0.55694 0.56740 0.57074 0.58059 0.58558 0.62473 0.62970 0.63491 0.66770 0.67929 0.72988 0.78526 0.79772 0.81658 0.82995 0.85532 0.86743 0.88024 0.90720 0.92788 0.94062 0.95680 0.98125 0.99420 1.01127 1.04361 1.04593 1.05395 1.06560 1.08097 1.10089 1.11385 1.13387 1.14965 1.16061 1.17063 1.17829 1.19611 1.20964 1.22725 1.28951 1.30162 1.32172 1.33787 1.35060 1.40755 1.44920 1.53763 1.78773 22.37057 22.45559 22.53777 22.57402 22.58537 22.61621 22.65633 22.66377 22.68388 22.69892 22.70522 22.73046 22.75088 41.60144 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 -0.239119 -0.214549 0.252591 -0.094928 -0.471332 -0.213433 -0.729377 -0.757255 -0.224200 -0.763502 0.134828 -0.292536 -0.108976 -0.748000 0.201531 0.243905 0.214299 0.207695 0.210322 0.232852 0.207208 0.230874 0.214865 0.237354 0.213715 0.197064 0.210173 0.200229 0.253757 0.235642 0.258193 0.230371 0.235000 0.234737 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 -0.239119 -0.013018 0.252591 0.148978 -0.049337 -0.003110 -0.058443 -0.091320 -0.027136 -0.099343 0.134828 -0.056894 0.149217 -0.047892 0.00000 -4.25264097e-01 -3.27425473e-01 -9.76135450e-01 1.84034178e+02 5.47927272e+00 1.33466574e+02 -2.26977153e+00 6.53086437e-01 1.13603927e+02 -0.0007 -0.0007 -0.0002 3.2115 8.4262 13.6280 34.7640 57.0855 90.9744 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 34.2833 56.9491 90.8838 97.1037 128.4241 169.3014 193.9178 198.9706 209.3137 222.8612 232.0746 241.8380 251.7644 276.3926 304.6569 323.7936 353.4361 392.8218 395.1140 441.0989 447.8654 487.4774 503.2507 642.5310 677.1132 722.9503 756.6069 785.7571 834.4984 849.8125 885.8159 891.3530 911.5652 927.1956 934.8383 958.1424 975.7387 986.5681 992.2831 1002.7283 1009.3608 1054.1094 1061.3649 1072.8021 1101.5553 1124.4498 1134.5379 1143.8506 1175.8818 1198.0254 1204.6551 1251.9627 1272.7926 1274.5867 1289.4772 1297.8690 1313.6908 1338.4847 1344.8054 1372.0805 1378.5864 1383.7573 1393.1036 1400.9786 1453.2752 1456.5112 1459.7911 1462.7688 1465.2604 1471.3866 1480.0409 1483.0747 1489.9129 1560.5655 1657.1838 1677.5500 2939.1120 2961.1854 2966.7611 2968.2828 2969.7329 2983.0193 2990.4018 3014.6737 3038.3305 3056.5469 3064.2898 3070.9401 3072.3268 3075.3774 3080.5354 3091.8637 3097.0559 3101.7323 3112.7325 3116.7822 3.8568 3.0477 2.1219 1.9241 3.3990 1.9991 2.3470 1.2641 1.5638 2.4686 2.7255 1.6810 1.8144 1.1154 2.5418 3.4803 2.9191 3.3762 2.4147 2.5049 3.7690 3.3598 2.4645 3.9087 5.1722 1.4319 2.6297 3.1019 2.3050 2.0717 1.9953 1.9527 1.7089 1.5341 1.7463 2.5500 1.2483 2.3910 1.0870 1.4198 1.5588 1.5980 1.7942 2.2066 1.9515 2.0278 2.0153 1.8602 2.1912 1.5046 1.9547 1.6730 1.4983 1.3109 1.3296 1.3578 1.6873 1.6980 1.4544 1.5284 1.1984 1.2123 1.2300 1.2407 1.0892 1.0476 1.0567 1.0833 1.0534 1.0549 1.0524 1.0601 1.0483 7.1811 5.6854 7.2510 1.0645 1.0806 1.0373 1.0388 1.0356 1.0364 1.0896 1.0875 1.0955 1.0979 1.0990 1.0998 1.0902 1.0930 1.0954 1.0978 1.0987 1.0948 1.0978 1.0899 0.0027 0.0058 0.0103 0.0107 0.0330 0.0338 0.0520 0.0295 0.0404 0.0722 0.0865 0.0579 0.0678 0.0502 0.1390 0.2150 0.2148 0.3070 0.2221 0.2871 0.4454 0.4704 0.3677 0.9508 1.3972 0.4409 0.8870 1.1284 0.9457 0.8815 0.9224 0.9141 0.8367 0.7770 0.8992 1.3793 0.7002 1.3711 0.6306 0.8411 0.9357 1.0462 1.1908 1.4963 1.3952 1.5106 1.5284 1.4340 1.7850 1.2724 1.6713 1.5450 1.4301 1.2548 1.3025 1.3476 1.7157 1.7923 1.5497 1.6953 1.3419 1.3677 1.4064 1.4348 1.3554 1.3094 1.3267 1.3657 1.3325 1.3456 1.3583 1.3738 1.3711 10.3040 9.1993 12.0226 5.4178 5.5827 5.3791 5.3927 5.3811 5.4336 5.7406 5.8232 5.9583 6.0436 6.0801 6.1109 6.0628 6.0907 6.1248 6.1831 6.2093 6.2060 6.2669 6.2382 1.8606 0.6380 0.6864 0.2767 1.2636 3.7701 0.1843 0.0283 0.1122 0.1412 3.4364 0.7301 0.5356 0.1511 0.0973 2.2185 0.0812 2.4278 1.2957 0.7900 0.5629 3.0603 2.6732 3.7171 7.9732 34.2896 12.3775 4.7228 8.1583 1.5177 2.8077 12.1549 18.7812 8.1416 16.9313 11.0372 0.5323 0.1924 46.7973 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