Gaussian 09 GINC-KIMIK2028 CBGUSER 000104069 EM64L-G09RevD.01 29-Jul-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 184.14919999999995 0 1 AuxInfo=1/0/N:6,7,8,9,15,13,14,11,12,5,3,4,10,2,1/E:(1,2,3,4)(6,7)(8,9)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,13.3/rA:37OCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s3;s4;s4;s5;s10;s10;s11;s12;s13s14;s3;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s1;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10699.inp" -scrdir="/scratch/" chk=000104069.chk nprocshared=4 mem=7GB #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 000104069 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 16 12 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 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 2 32 3 4 5 6 7 16 8 9 17 10 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 12 13 33 14 34 15 35 15 36 37 1.4508 0.9718 1.5731 1.5747 1.564 1.5314 1.5369 1.0963 1.5404 1.5399 1.0978 1.5099 1.0995 1.0967 1.0933 1.089 1.0964 1.0959 1.0945 1.0943 1.0903 1.0945 1.0965 1.0945 1.0962 1.0943 1.386 1.3857 1.3949 1.0835 1.3949 1.0862 1.3948 1.0861 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 2 1 1 1 3 3 4 2 2 2 6 6 7 2 2 2 8 8 9 2 2 2 10 10 18 3 3 3 20 20 21 3 3 3 23 23 24 4 4 4 26 26 27 4 4 4 29 29 30 5 5 11 10 10 13 10 10 14 11 11 15 12 12 15 13 13 14 1 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 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 32 3 4 5 4 5 5 6 7 16 7 16 16 8 9 17 9 17 17 10 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 11 12 12 13 33 33 14 34 34 15 35 35 15 36 36 14 37 37 108.4691 105.8343 106.3264 102.9998 113.1538 113.9931 113.3641 115.5404 113.5715 107.8033 109.4597 106.6321 102.7947 113.8034 113.0969 108.0843 106.8609 108.2814 106.3745 120.313 108.2541 109.4333 106.4988 107.1461 103.9935 111.9396 112.4703 110.331 108.8791 106.9984 105.9037 110.655 111.3577 111.8871 107.4923 106.8887 108.3508 113.7371 112.416 109.2585 107.6367 107.444 105.9484 111.1632 109.9042 112.784 107.2804 108.4752 107.0005 119.3339 119.3573 121.3089 119.3481 122.0579 118.5723 119.3416 121.2872 119.3713 119.996 120.0122 119.9907 120.0026 120.0066 119.9908 120.0029 120.0039 119.9932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D91 D92 D93 D94 D95 D96 32 32 32 1 1 1 4 4 4 5 5 5 1 1 1 3 3 3 5 5 5 1 1 1 3 3 3 4 4 4 2 2 2 7 7 7 16 16 16 2 2 2 6 6 6 16 16 16 2 2 2 9 9 9 17 17 17 2 2 2 8 8 8 17 17 17 2 2 18 18 19 19 5 5 12 12 5 5 11 11 10 10 33 33 10 10 34 34 11 11 35 35 12 12 36 36 1 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 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 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 3 4 5 6 7 16 6 7 16 6 7 16 8 9 17 8 9 17 8 9 17 10 18 19 10 18 19 10 18 19 20 21 22 20 21 22 20 21 22 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 11 12 11 12 11 12 13 33 13 33 14 34 14 34 15 35 15 35 15 36 15 36 14 37 14 37 13 37 13 37 -169.4994 -48.9048 70.5496 -172.4681 -44.7834 68.4127 71.4866 -160.8287 -47.6326 -60.0001 67.6847 -179.1193 172.443 -65.3642 52.1308 -71.8038 50.389 167.8839 59.9931 -177.8141 -60.3192 -65.8307 56.8014 169.5305 -179.9899 -57.3578 55.3713 48.6259 171.258 -76.0129 57.4616 -65.5014 176.4976 -72.2474 164.7897 46.7886 177.2239 54.2609 -63.7402 175.2703 -65.2362 56.1904 -53.9576 65.5359 -173.0376 59.0924 178.5859 -59.9875 -27.8516 94.7929 -147.8866 -153.4229 -30.7784 86.5422 92.3497 -145.0058 -27.6853 51.4068 170.0231 -70.6786 177.4032 -63.9805 55.3179 -67.0858 51.5305 170.8289 -89.9751 89.9979 146.5487 -33.4783 35.7364 -144.2905 179.9863 -1.7335 0.0139 178.294 -179.9802 0.0114 -0.0077 179.9839 -0.0136 179.6112 -178.354 1.2708 0.0013 -179.984 -179.9904 0.0242 0.0075 179.915 -179.6174 0.2901 -0.0013 -179.9088 179.9841 0.0766 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 222 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 37 37 37 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= 9045 NPrTT= 44932 LenC2= 8537 LenP2D= 28453. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 9.62D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00086 0.00174 0.00240 0.00275 0.00358 0.00592 0.00710 0.00895 0.00975 0.01670 0.02156 0.02157 0.02157 0.02158 0.02181 0.02219 0.02249 0.02384 0.03136 0.03648 0.04264 0.04588 0.04898 0.05078 0.05131 0.05197 0.05225 0.05242 0.05377 0.05407 0.05525 0.05543 0.05671 0.05696 0.06254 0.07778 0.08401 0.09860 0.12872 0.14935 0.15526 0.15709 0.15847 0.15919 0.15997 0.15999 0.16000 0.16000 0.16001 0.16001 0.16013 0.16014 0.16024 0.16048 0.16084 0.16140 0.16456 0.17141 0.17847 0.18693 0.19298 0.19760 0.21995 0.22013 0.22861 0.24088 0.24288 0.26213 0.26825 0.27755 0.28673 0.29120 0.29189 0.30148 0.30636 0.32857 0.33691 0.33870 0.34020 0.34093 0.34113 0.34127 0.34209 0.34274 0.34320 0.34353 0.34386 0.34449 0.34585 0.34763 0.35003 0.35252 0.35266 0.35271 0.35307 0.35582 0.35778 0.38006 0.42379 0.43018 0.46308 0.46502 0.47874 0.48043 0.52608 RFO step: Lambda=-1.10042744D-08. 1 2 0.00089567 0.00000065 0.00000058 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 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 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 D91 D92 D93 D94 D95 D96 2.81718 1.87771 2.96854 2.98262 2.97507 2.93224 2.92948 2.09373 2.92888 2.92838 2.10289 2.87561 2.09000 2.08620 2.08974 2.08269 2.08966 2.09122 2.09163 2.07907 2.08766 2.08765 2.09051 2.08408 2.09016 2.09060 2.68454 2.68830 2.66991 2.07311 2.67217 2.07178 2.67309 2.07125 2.67173 2.07133 2.07066 1.87897 1.82250 1.85202 1.88688 2.00327 1.93539 1.95339 1.99113 1.96304 1.85629 1.89840 1.88434 1.86442 2.03527 1.96045 1.82170 1.90752 1.85953 1.86724 2.00270 1.86409 1.90231 1.90377 1.91668 1.86919 1.93995 1.98328 1.90594 1.88443 1.86824 1.87755 1.91318 1.94675 1.94051 1.87662 1.90314 1.88194 1.97503 1.94592 1.90819 1.88796 1.87429 1.86811 1.93758 1.92055 1.94723 1.89685 1.88750 1.87215 2.11965 2.10224 2.06129 2.11342 2.08321 2.08651 2.11129 2.07872 2.09290 2.09759 2.09149 2.09410 2.09819 2.09060 2.09437 2.08454 2.09904 2.09956 3.11117 -1.04882 1.04942 -2.83715 -0.66430 1.37084 1.42595 -2.68439 -0.64925 -0.80887 1.36398 -2.88407 3.11267 -0.94964 1.06704 -1.16751 1.05336 3.07004 1.05821 -3.00410 -0.98742 -0.91465 1.19733 -3.07196 -2.90275 -0.79076 1.22313 1.11885 -3.05236 -1.03846 1.21692 -0.91294 -3.00899 -0.99007 -3.11992 1.06721 -3.00706 1.14627 -0.94978 3.10161 -1.10518 0.99611 -0.95849 1.11790 -3.06399 1.07133 -3.13546 -1.03417 -0.84585 1.28710 -2.93396 -3.09249 -0.95953 1.10259 1.17889 -2.97134 -0.90922 0.79064 2.89124 -1.31604 3.07802 -1.10456 0.97135 -1.19831 0.90229 2.97820 -1.69716 1.44425 2.49595 -0.64582 0.45246 -2.68931 3.13541 -0.01673 -0.00601 3.12504 -3.13356 0.03313 0.00786 -3.10863 -0.00139 3.13503 -3.13242 0.00400 -0.00234 -3.13639 3.11395 -0.02009 0.00705 3.13840 -3.12936 0.00199 -0.00521 -3.13655 3.12882 -0.00252 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 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0.00080 0.00081 0.00080 0.00059 0.00059 0.00059 0.00066 0.00067 0.00067 -0.00021 -0.00026 -0.00024 0.00000 -0.00005 -0.00003 -0.00009 -0.00014 -0.00012 0.00009 0.00012 0.00008 0.00011 0.00015 0.00018 0.00001 0.00004 -0.00002 0.00000 -0.00001 -0.00003 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00002 2.81722 1.87770 2.96848 2.98266 2.97503 2.93220 2.92951 2.09371 2.92887 2.92835 2.10289 2.87563 2.08998 2.08620 2.08975 2.08267 2.08967 2.09121 2.09162 2.07906 2.08763 2.08762 2.09051 2.08408 2.09015 2.09058 2.68451 2.68828 2.66988 2.07310 2.67215 2.07177 2.67307 2.07124 2.67171 2.07132 2.07065 1.87899 1.82238 1.85199 1.88693 2.00343 1.93535 1.95336 1.99118 1.96302 1.85629 1.89842 1.88435 1.86436 2.03534 1.96050 1.82161 1.90762 1.85944 1.86718 2.00272 1.86411 1.90234 1.90372 1.91667 1.86916 1.94003 1.98322 1.90590 1.88446 1.86827 1.87753 1.91315 1.94677 1.94049 1.87658 1.90316 1.88200 1.97500 1.94597 1.90818 1.88795 1.87431 1.86809 1.93752 1.92055 1.94725 1.89684 1.88754 1.87215 2.11965 2.10223 2.06131 2.11341 2.08323 2.08649 2.11129 2.07873 2.09289 2.09759 2.09149 2.09410 2.09819 2.09060 2.09437 2.08454 2.09903 2.09956 3.11122 -1.04865 1.04956 -2.83815 -0.66526 1.36980 1.42499 -2.68531 -0.65025 -0.80990 1.36298 -2.88514 3.11208 -0.94999 1.06658 -1.16819 1.05293 3.06950 1.05760 -3.00447 -0.98790 -0.91457 1.19739 -3.07191 -2.90252 -0.79056 1.22332 1.11890 -3.05233 -1.03844 1.21544 -0.91447 -3.01042 -0.99157 -3.12147 1.06576 -3.00851 1.14477 -0.95119 3.10098 -1.10588 0.99549 -0.95907 1.11726 -3.06456 1.07075 -3.13611 -1.03474 -0.84505 1.28791 -2.93316 -3.09190 -0.95894 1.10318 1.17956 -2.97067 -0.90855 0.79043 2.89098 -1.31628 3.07802 -1.10460 0.97132 -1.19841 0.90215 2.97807 -1.69707 1.44438 2.49603 -0.64570 0.45261 -2.68913 3.13542 -0.01669 -0.00603 3.12504 -3.13357 0.03311 0.00789 -3.10863 -0.00138 3.13504 -3.13243 0.00399 -0.00235 -3.13639 3.11396 -0.02008 0.00705 3.13838 -3.12936 0.00197 -0.00521 -3.13653 3.12881 -0.00251 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000005 0.005087 0.000896 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.762655e-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 R35 R36 R37 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 2 32 3 4 5 6 7 16 8 9 17 10 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 12 13 33 14 34 15 35 15 36 37 1.4908 0.9936 1.5709 1.5783 1.5743 1.5517 1.5502 1.108 1.5499 1.5496 1.1128 1.5217 1.106 1.104 1.1058 1.1021 1.1058 1.1066 1.1068 1.1002 1.1047 1.1047 1.1063 1.1028 1.1061 1.1063 1.4206 1.4226 1.4129 1.097 1.4141 1.0963 1.4145 1.0961 1.4138 1.0961 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 2 1 1 1 3 3 4 2 2 2 6 6 7 2 2 2 8 8 9 2 2 2 10 10 18 3 3 3 20 20 21 3 3 3 23 23 24 4 4 4 26 26 27 4 4 4 29 29 30 5 5 11 10 10 13 10 10 14 11 11 15 12 12 15 13 13 14 1 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 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 32 3 4 5 4 5 5 6 7 16 7 16 16 8 9 17 9 17 17 10 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 11 12 12 13 33 33 14 34 34 15 35 35 15 36 36 14 37 37 107.6569 104.4215 106.113 108.1104 114.7787 110.8899 111.9208 114.0836 112.4738 106.3578 108.7705 107.9645 106.8232 116.6126 112.3256 104.3757 109.2928 106.5433 106.9852 114.746 106.8046 108.9943 109.0777 109.8174 107.0968 111.1512 113.6336 109.2025 107.97 107.0425 107.5756 109.6169 111.5408 111.183 107.5227 109.0421 107.8273 113.1607 111.493 109.331 108.1722 107.3891 107.0348 111.0151 110.0393 111.5681 108.6817 108.1455 107.266 121.4472 120.4494 118.1035 121.0901 119.3593 119.5479 120.9683 119.1019 119.9142 120.1831 119.8333 119.9829 120.2174 119.7828 119.9984 119.4354 120.2659 120.2961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D90 D91 D92 D93 D94 D95 32 32 32 1 1 1 4 4 4 5 5 5 1 1 1 3 3 3 5 5 5 1 1 1 3 3 3 4 4 4 2 2 2 7 7 7 16 16 16 2 2 2 6 6 6 16 16 16 2 2 2 9 9 9 17 17 17 2 2 2 8 8 8 17 17 17 2 2 18 18 19 19 5 5 12 12 5 5 11 11 10 10 33 33 10 10 34 34 11 11 35 35 12 12 36 1 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 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 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 3 4 5 6 7 16 6 7 16 6 7 16 8 9 17 8 9 17 8 9 17 10 18 19 10 18 19 10 18 19 20 21 22 20 21 22 20 21 22 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 11 12 11 12 11 12 13 33 13 33 14 34 14 34 15 35 15 35 15 36 15 36 14 37 14 37 13 37 13 178.2568 -60.0929 60.1271 -162.5566 -38.0617 78.5434 81.7009 -153.8042 -37.1991 -46.3447 78.1501 -165.2448 178.343 -54.4106 61.1368 -66.8934 60.3531 175.9004 60.631 -172.1225 -56.5751 -52.4056 68.6022 -176.0102 -166.3152 -45.3074 70.0803 64.1051 -174.8871 -59.4994 69.7244 -52.3075 -172.4024 -56.7266 -178.7585 61.1466 -172.2916 65.6765 -54.4184 177.7094 -63.3223 57.0729 -54.9174 64.0509 -175.5539 61.3828 -179.6489 -59.2537 -48.4638 73.7455 -168.1037 -177.1866 -54.9772 63.1735 67.5456 -170.2451 -52.0944 45.3001 165.656 -75.4034 176.3577 -63.2863 55.6542 -68.6583 51.6977 170.6382 -97.2404 82.7496 143.0074 -37.0026 25.9242 -154.0859 179.646 -0.9583 -0.3442 179.0515 -179.5397 1.8983 0.4506 -178.1114 -0.0797 179.6238 -179.4743 0.2293 -0.134 -179.7017 178.4164 -1.1512 0.4042 179.8173 -179.2989 0.1141 -0.2985 -179.7113 179.2682 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.14919999999995 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2.892027 2.210937 4.430077 3.019736 2.815330 1.106841 5.228336 5.088628 4.194597 5.504223 4.386181 6.659318 5.768870 6.776441 3.091002 4.998587 2.243354 3.595626 2.586958 3.831903 3.178913 1.785299 0.000000 2.341751 2.834467 2.201405 4.122420 3.714414 3.493436 1.100198 5.247935 4.249372 4.706209 5.987364 4.760383 7.053343 6.045009 7.082464 2.492083 4.712802 3.344458 4.474724 3.789573 4.388804 3.747458 1.797086 1.783580 0.000000 4.244107 2.892385 3.600056 2.229241 2.850892 3.363489 5.029636 1.104742 3.517167 3.474868 3.270887 4.856571 4.540471 5.790196 5.665584 3.934325 2.576376 3.808843 2.185382 3.643110 2.595821 4.316537 5.697530 5.208920 5.580355 0.000000 4.337638 3.052935 3.160838 2.208462 3.768960 2.968698 4.708435 1.104739 2.748555 4.720403 4.816611 5.955213 6.077169 7.015457 7.072272 3.002965 3.084746 4.568292 3.333003 3.737004 2.110736 3.602562 5.140505 5.233841 5.234201 1.789457 0.000000 4.627742 3.583923 4.345377 2.181996 4.112708 4.466516 5.847876 1.106253 2.783248 4.497156 4.150514 5.723671 5.151386 6.487647 6.246716 4.246416 2.417736 5.144692 3.773401 5.051975 3.679081 5.264051 6.493004 6.283050 6.173725 1.781779 1.777720 0.000000 2.444467 2.748173 3.328130 2.200769 4.204366 4.614092 4.155400 3.499084 1.102845 4.649539 5.223717 5.098430 6.090891 5.982499 6.432856 2.810925 2.559075 4.830554 4.768743 5.371232 4.667366 5.189259 4.855433 4.922008 3.786439 4.386549 3.761422 3.807273 0.000000 3.809449 3.541587 4.235586 2.190752 4.773374 5.099605 5.448116 2.794670 1.106064 5.110283 5.220223 5.872539 6.043178 6.614572 6.693412 3.698865 2.433263 5.652833 5.005953 5.910444 4.748405 5.723768 6.093301 6.167222 5.331185 3.827167 3.110807 2.592895 1.794739 0.000000 3.471137 2.994257 3.002263 2.210358 4.450936 3.823726 4.207027 2.755574 1.106299 5.282181 5.730820 6.084795 6.821264 7.121096 7.451066 2.181070 3.091383 5.106912 4.639212 4.796177 3.625954 4.220657 4.632020 5.087293 4.231647 3.781128 2.512594 3.112308 1.788884 1.781473 0.000000 0.993640 2.026913 3.295154 2.595752 2.632432 4.583770 3.647438 4.057030 3.141857 2.544040 3.522776 2.514869 4.260312 3.470922 4.242117 3.652814 2.322665 3.069002 3.618241 4.800111 4.896341 5.445452 4.713523 3.811815 3.266454 4.347346 4.712511 4.632647 2.682659 3.842157 3.954742 0.000000 4.494001 3.643619 4.922905 3.356741 2.773587 5.013184 5.966159 3.198406 4.813835 2.179397 1.097044 3.434780 2.174487 3.916684 3.441253 5.540538 2.824447 3.710468 2.477358 4.862481 4.613940 6.105674 6.887095 5.789675 6.325191 2.482876 4.180155 3.454623 5.331889 5.027162 5.508702 4.115676 0.000000 2.834402 3.401786 4.416997 4.481785 2.750092 5.309257 4.238983 5.583994 5.456312 2.177802 3.431910 1.096337 3.916736 2.178933 3.443556 5.226598 4.145442 2.518229 3.751362 4.984025 5.806560 6.199291 5.295838 3.712644 4.066370 5.394471 6.270990 6.295681 5.120815 6.185726 6.153714 2.479934 4.341035 0.000000 5.933855 5.595769 7.064548 5.258111 4.742470 7.394726 7.905063 5.390128 6.471124 3.455794 2.176753 3.916687 1.096057 3.437345 2.179877 7.651408 4.335918 5.510188 4.780930 7.190471 7.082189 8.499050 8.931077 7.638891 8.034956 4.869671 6.462285 5.329194 6.763563 6.452839 7.384282 5.202168 2.499133 5.012674 0.000000 4.794905 5.440153 6.722276 6.035230 4.732476 7.602716 6.698713 7.071040 6.955464 3.457251 3.915768 2.177320 3.437601 1.096099 2.179431 7.425509 5.286886 4.794919 5.555104 7.279915 7.915201 8.570703 7.771695 6.217377 6.407500 6.832558 7.976055 7.488261 6.589234 7.383090 7.871800 4.025334 5.012722 2.505318 4.346016 0.000000 6.058795 6.293089 7.782381 6.350718 5.475012 8.440267 8.205012 7.004827 7.387510 3.953356 3.444703 3.445765 2.182657 2.182332 1.095747 8.422754 5.371911 5.926865 5.947360 8.161380 8.429317 9.517193 9.299235 7.817697 8.077812 6.641633 8.061941 7.111602 7.302245 7.505327 8.394493 5.173362 4.346278 4.349875 2.514556 2.514613 0.000000 0.9459034 0.3801447 0.3396892 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= 191 191 191 191 191 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 9045 NPrTT= 44932 LenC2= 8526 LenP2D= 28376. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.06D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 191 191 191 191 191 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -620.646468883592 -620.770452995530 -0.123984111938 -621.029653210486 -0.259200214956 -621.034538608605 -0.004885398119 -621.038890260149 -0.004351651544 -621.039025356961 -0.000135096812 -621.039030955795 -0.000005598834 -621.039325210451 -0.000294254656 -621.039325157955 0.000000052496 -621.039325587872 -0.000000429916 -621.039325735748 -0.000000147876 -621.039325740276 -0.000000004529 -621.039325740413 -0.000000000137 -621.039325740430 -0.000000000017 -621.039325740464 -0.000000000035 -621.039325740 15 6.184942522343e+02 -3.548577488753e+03 1.256557172111e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739270. IVT= 133860 IEndB= 133860 NGot= 939524096 MDV= 760492167 LenX= 760492167 LenY= 760454090 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.66197615e-01 -5.51630175e-01 1.58107120e-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 35 36 37 8 6 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 1 1 -0.021323611 0.017965284 -0.020206876 0.007122251 -0.006096765 0.001797490 -0.000376525 0.006251986 -0.004044113 -0.016892555 -0.001127472 0.012735681 -0.009303907 0.001124654 0.024940953 -0.000134826 -0.001390069 0.002026374 0.005751382 0.005204463 -0.000454930 0.007030187 -0.007764299 0.000060722 0.003901771 0.003750750 -0.007275089 -0.040731894 0.000808896 -0.000267986 0.013121253 -0.014335403 0.005854746 0.009245995 0.011444622 -0.011558641 0.005037282 -0.010359826 0.004695960 0.007935895 0.007848389 -0.007048167 0.013620249 -0.002352823 -0.003843115 0.000619117 -0.007757674 -0.007612780 0.008667144 0.003422932 -0.000516057 -0.006626627 0.004469496 -0.004003067 -0.002758030 -0.004517403 0.006737545 0.004872540 0.001390963 0.006454610 0.001921960 -0.008622657 0.001306223 -0.005151944 0.004273060 0.000084719 -0.006495020 -0.001021935 0.003212320 0.003983172 0.005560971 0.004803145 0.004185471 0.000651946 -0.004602604 0.002434170 0.002989583 0.006532520 -0.006403634 0.000030461 0.000657433 0.004210869 -0.005866593 0.000036841 -0.001597889 0.004886628 -0.005424544 0.001910526 -0.006525385 -0.001577242 -0.005244134 0.000626881 0.003566080 0.015067825 -0.004511751 -0.007595202 -0.006481101 -0.002953173 0.003212340 -0.005045729 0.004960484 -0.000145119 0.003266212 -0.005646313 0.002282040 0.004074992 0.004388877 -0.003472218 0.006587164 -0.001201787 -0.001349992 0.040731894 0.008095398 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -621.056203371336 -621.056272247369 -0.000068876033 -621.056424833620 -0.000152586251 -621.056424367681 0.000000465938 -621.056425416163 -0.000001048481 -621.056425446693 -0.000000030531 -621.056425477704 -0.000000031011 -621.056425478751 -0.000000001047 -621.056425478822 -0.000000000071 -621.056425478837 -0.000000000014 -621.056425479 10 6.176416544584e+02 -3.532121470087e+03 1.248846536175e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739270. IVT= 133860 IEndB= 133860 NGot= 939524096 MDV= 760492167 LenX= 760492167 LenY= 760454090 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13236 0.85942 0.94116 0.94531 1.09203 1.23758 1.10480 0.31825 0.47730 0.37248 1.17460 0.81385 0.74255 0.52543 0.87567 0.83859 0.74282 0.04633 -0.05900 -0.06807 1.17434 0.81407 0.72279 0.58646 0.86337 0.87345 0.87133 0.13006 0.04201 0.05243 1.17437 0.81406 0.72311 0.58388 0.90149 0.84463 0.85555 0.11025 0.04898 0.05397 1.17423 0.81403 0.71742 0.73667 0.85782 0.93284 0.89412 0.07274 0.29383 0.17076 1.17425 0.81429 0.72253 0.71372 0.91513 0.92188 0.86934 0.21541 0.24623 0.15032 1.17426 0.81429 0.72443 0.70013 0.90970 0.85526 0.93703 0.20774 0.13433 0.25892 1.17425 0.81430 0.72334 0.70433 0.91668 0.89457 0.89235 0.23333 0.19908 0.17745 1.17425 0.81429 0.72258 0.70152 0.89353 0.92124 0.88959 0.18580 0.23060 0.18741 1.17441 0.81391 0.75231 0.41913 0.89336 0.88650 0.79369 -0.12052 -0.17533 0.09683 1.17440 0.81401 0.75223 0.55522 0.90724 0.89401 0.80880 0.08129 0.17672 0.24395 1.17440 0.81402 0.75051 0.56352 0.90743 0.90481 0.79938 0.09934 0.21855 0.21872 1.17442 0.81413 0.75501 0.52512 0.90618 0.90069 0.79616 0.05523 0.13440 0.17812 1.17442 0.81414 0.75539 0.52424 0.90334 0.89848 0.80028 0.03453 0.10115 0.22509 1.17442 0.81417 0.75461 0.53675 0.92150 0.88215 0.79930 0.15121 0.01982 0.18688 0.51819 0.26382 0.51688 0.26932 0.51170 0.26690 0.51450 0.25959 0.51296 0.26585 0.51605 0.24498 0.51094 0.27405 0.51126 0.28974 0.51232 0.29067 0.50874 0.22882 0.51428 0.27419 0.51225 0.27291 0.51063 0.27538 0.50792 0.24546 0.51100 0.28197 0.51190 0.28563 0.48532 0.17270 0.51683 0.25305 0.51477 0.21574 0.51619 0.25862 0.51601 0.25686 0.51584 0.25494 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O C 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 H H -0.480679 0.367240 -0.130325 -0.110280 -0.664461 -0.743096 -0.716088 -0.729695 -0.720804 0.465714 -0.407866 -0.450680 -0.239465 -0.231048 -0.240806 0.217981 0.213799 0.221409 0.225910 0.221194 0.238972 0.215016 0.199002 0.197013 0.262439 0.211530 0.214834 0.213990 0.246624 0.207024 0.202472 0.341983 0.230125 0.269483 0.225191 0.227126 0.229221 0.00000 3.21514274e-01 -4.66775442e-01 2.79627872e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8172 -1.1864 0.7107 1.6064 -89.1428 -91.5651 -96.1565 0.7739 -5.1029 -1.0655 3.1453 0.7230 -3.8683 0.7739 -5.1029 -1.0655 63.4809 8.4111 -5.9040 25.2109 -2.2880 -10.4512 15.3475 1.8967 -0.9055 -11.9250 -3080.5557 -1107.2309 -661.4854 -53.6069 -26.8236 -19.0159 -11.9029 32.3116 -11.9227 -721.6129 -691.9289 -294.5356 -32.8715 5.6201 -6.2179 0 -621.0564255 8.043E-9 6.339E-6 2.338481,0.5375407,-2.8760217,0.5753607,-3.7938791,-0.7921869 C01 [X(C14H22O1)] 0.3215143 -0.4667754 0.2796279 @ -0.000002707 0.000020354 -0.000001912 -0.000007769 -0.000005438 0.000010054 0.000013780 -0.000013176 0.000000291 -0.000013086 -0.000013388 -0.000008608 -0.000018654 -0.000000875 -0.000000989 0.000006399 0.000002848 0.000012478 -0.000000036 0.000011645 0.000005768 0.000000185 0.000010264 0.000010015 -0.000001016 -0.000003416 -0.000000982 0.000018712 0.000002663 -0.000011233 0.000004016 0.000004238 -0.000005721 0.000003346 -0.000006007 0.000003565 -0.000005450 0.000002562 -0.000007685 -0.000002639 -0.000007302 -0.000002296 -0.000009910 0.000000069 -0.000007277 0.000000079 0.000002644 0.000010911 -0.000004452 -0.000004970 -0.000004036 0.000004685 -0.000001657 0.000002606 0.000006290 0.000003321 0.000000667 0.000009088 -0.000005192 0.000006767 -0.000003152 -0.000001134 -0.000002387 0.000001911 0.000001502 0.000003868 0.000003712 -0.000001838 0.000007703 0.000001836 -0.000004782 0.000000703 0.000002105 0.000001025 0.000006918 0.000000660 0.000001939 -0.000008162 0.000008130 0.000000542 -0.000000182 -0.000002703 0.000002642 -0.000001918 -0.000003053 0.000002997 0.000005731 -0.000005201 0.000006725 0.000002111 0.000001670 0.000000520 0.000001713 -0.000004401 -0.000001133 -0.000001306 0.000003084 -0.000001842 -0.000005984 0.000002836 -0.000002328 -0.000000388 -0.000001668 -0.000000026 -0.000009922 -0.000003210 -0.000002955 -0.000003648 -0.000003415 -0.000001039 -0.000007232 184.14919999999995 AuxInfo=1/0/N:6,7,8,9,15,13,14,11,12,5,3,4,10,2,1/E:(1,2,3,4)(6,7)(8,9)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,13.3/rA:37OCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s3;s4;s4;s5;s10;s10;s11;s12;s13s14;s3;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s1;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000104069 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C14H22O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.14919999999995 0 1 AuxInfo=1/0/N:6,7,8,9,15,13,14,11,12,5,3,4,10,2,1/E:(1,2,3,4)(6,7)(8,9)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,13.3/rA:37OCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s3;s4;s4;s5;s10;s10;s11;s12;s13s14;s3;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s1;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11611.inp" -scrdir="/scratch/" chk=000104069-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 000104069 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 16 12 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 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000180 0.000041 0.047466 0.017005 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.642199e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1044.5768686533 194 448 194 57 57 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 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.14919999999995 AuxInfo=1/0/N:6,7,8,9,15,13,14,11,12,5,3,4,10,2,1/E:(1,2,3,4)(6,7)(8,9)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,13.3/rA:37OCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s3;s4;s4;s5;s10;s10;s11;s12;s13s14;s3;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s1;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.490788 0.000000 2.420048 1.570886 0.000000 2.453494 1.578335 2.652756 0.000000 2.481959 1.574338 2.590349 2.612465 0.000000 3.824441 2.620059 1.551672 3.418454 2.990172 0.000000 2.702732 2.594727 1.550212 3.971135 3.282503 2.521680 0.000000 3.893010 2.661755 3.315706 1.549895 3.201529 3.385511 4.827494 0.000000 2.894245 2.598212 3.170041 1.549634 3.990513 4.165047 4.344384 2.527966 0.000000 2.946608 2.607638 3.960557 3.182678 1.521706 4.498466 4.530091 3.873010 4.547417 0.000000 4.053690 3.533707 4.944534 3.521290 2.566959 5.284861 5.766498 3.817400 4.927175 1.420596 0.000000 3.095439 3.394887 4.668973 4.162893 2.556062 5.447298 4.833693 5.131099 5.285517 1.422590 2.438406 0.000000 4.993793 4.763780 6.242818 4.654976 3.867564 6.681171 6.962187 5.021535 5.904802 2.467207 1.412853 2.820671 0.000000 4.251019 4.661505 6.026854 5.157659 3.860888 6.811333 6.210779 6.081806 6.206546 2.468502 2.819710 1.414050 2.442428 0.000000 5.079096 5.231822 6.707277 5.368222 4.379268 7.346399 7.156270 6.040402 6.483022 2.857615 2.450848 2.451683 1.414537 1.413817 0.000000 2.772453 2.162312 1.107953 2.689029 3.506046 2.166964 2.150560 3.353493 2.642945 4.754927 5.625655 5.453324 6.885127 6.744830 7.375797 0.000000 2.620725 2.145136 3.546606 1.112800 2.743309 4.348306 4.689816 2.150046 2.155735 2.728719 2.825675 3.623113 3.756580 4.387990 4.447477 3.700399 0.000000 2.755320 2.169911 2.666913 3.538349 1.105980 3.007709 2.836486 4.168086 4.761605 2.153820 3.387038 2.707512 4.566940 4.088610 4.852663 3.728216 3.756628 0.000000 3.434275 2.197421 2.901490 2.836726 1.103970 2.734050 3.836833 2.842788 4.311295 2.161805 2.690311 3.423769 4.085010 4.602870 4.871845 3.780635 3.088353 1.777593 0.000000 4.125594 2.968562 2.206554 3.993730 2.758675 1.105844 2.749025 3.958057 4.981664 4.240385 5.073579 5.143633 6.450038 6.506456 7.071286 3.095794 4.749848 2.503723 2.413321 0.000000 4.268489 2.871625 2.234605 3.165957 3.203446 1.102110 3.514065 2.660118 3.980635 4.595783 5.098114 5.744066 6.504658 7.023855 7.354022 2.589761 4.104135 3.535379 2.656241 1.785933 0.000000 4.593004 3.556894 2.181557 4.308716 4.053747 1.105802 2.755703 4.238402 4.783357 5.570037 6.390046 6.442858 7.784449 7.828715 8.422474 2.452552 5.311077 3.936271 3.822520 1.778334 1.781421 0.000000 3.744593 3.546711 2.186247 4.783719 4.244347 2.710348 1.106627 5.467030 4.996532 5.574568 6.774024 5.917504 8.011328 7.300796 8.245132 2.486106 5.616547 3.758599 4.633527 3.006955 3.751914 2.479133 0.000000 3.019332 2.892027 2.210936 4.430077 3.019737 2.815330 1.106840 5.228336 5.088627 4.194597 5.504223 4.386181 6.659318 5.768870 6.776441 3.091002 4.998588 2.243354 3.595627 2.586959 3.831903 3.178913 1.785298 0.000000 2.341751 2.834466 2.201404 4.122419 3.714413 3.493435 1.100198 5.247935 4.249372 4.706208 5.987364 4.760383 7.053342 6.045009 7.082464 2.492083 4.712802 3.344458 4.474724 3.789574 4.388804 3.747457 1.797086 1.783579 0.000000 4.244106 2.892385 3.600056 2.229240 2.850891 3.363488 5.029636 1.104742 3.517166 3.474868 3.270888 4.856570 4.540471 5.790195 5.665585 3.934325 2.576376 3.808842 2.185382 3.643109 2.595821 4.316536 5.697530 5.208919 5.580354 0.000000 4.337638 3.052935 3.160838 2.208462 3.768959 2.968697 4.708436 1.104739 2.748556 4.720402 4.816611 5.955212 6.077168 7.015456 7.072272 3.002965 3.084746 4.568291 3.333003 3.737003 2.110737 3.602562 5.140505 5.233841 5.234201 1.789456 0.000000 4.627742 3.583923 4.345377 2.181995 4.112708 4.466515 5.847876 1.106252 2.783247 4.497156 4.150514 5.723670 5.151386 6.487647 6.246716 4.246416 2.417735 5.144691 3.773402 5.051975 3.679081 5.264051 6.493004 6.283050 6.173724 1.781778 1.777720 0.000000 2.444467 2.748172 3.328130 2.200768 4.204365 4.614091 4.155401 3.499083 1.102845 4.649538 5.223718 5.098429 6.090891 5.982498 6.432856 2.810925 2.559075 4.830553 4.768743 5.371232 4.667367 5.189258 4.855433 4.922008 3.786438 4.386548 3.761422 3.807272 0.000000 3.809449 3.541587 4.235587 2.190752 4.773374 5.099604 5.448117 2.794670 1.106064 5.110283 5.220223 5.872539 6.043178 6.614571 6.693412 3.698865 2.433263 5.652832 5.005954 5.910445 4.748406 5.723768 6.093302 6.167222 5.331185 3.827167 3.110808 2.592895 1.794738 0.000000 3.471136 2.994258 3.002263 2.210358 4.450936 3.823725 4.207027 2.755574 1.106299 5.282181 5.730820 6.084795 6.821265 7.121095 7.451067 2.181070 3.091383 5.106911 4.639213 4.796178 3.625955 4.220657 4.632020 5.087292 4.231646 3.781128 2.512594 3.112308 1.788883 1.781473 0.000000 0.993639 2.026912 3.295153 2.595751 2.632432 4.583769 3.647438 4.057029 3.141856 2.544041 3.522776 2.514869 4.260312 3.470922 4.242117 3.652814 2.322665 3.069001 3.618241 4.800111 4.896341 5.445451 4.713523 3.811815 3.266454 4.347345 4.712510 4.632646 2.682658 3.842156 3.954741 0.000000 4.494001 3.643619 4.922905 3.356741 2.773587 5.013184 5.966159 3.198406 4.813835 2.179396 1.097044 3.434779 2.174487 3.916683 3.441253 5.540538 2.824447 3.710467 2.477358 4.862481 4.613941 6.105673 6.887095 5.789675 6.325190 2.482877 4.180155 3.454623 5.331889 5.027162 5.508703 4.115676 0.000000 2.834402 3.401786 4.416997 4.481785 2.750093 5.309257 4.238983 5.583994 5.456312 2.177802 3.431911 1.096337 3.916736 2.178933 3.443555 5.226599 4.145442 2.518230 3.751362 4.984026 5.806561 6.199291 5.295838 3.712644 4.066370 5.394471 6.270990 6.295681 5.120815 6.185726 6.153714 2.479935 4.341034 0.000000 5.933855 5.595769 7.064548 5.258111 4.742471 7.394726 7.905064 5.390128 6.471124 3.455795 2.176753 3.916686 1.096057 3.437344 2.179877 7.651409 4.335918 5.510188 4.780930 7.190472 7.082190 8.499050 8.931077 7.638891 8.034955 4.869672 6.462284 5.329194 6.763563 6.452839 7.384282 5.202168 2.499133 5.012674 0.000000 4.794905 5.440152 6.722275 6.035230 4.732477 7.602715 6.698713 7.071040 6.955463 3.457252 3.915769 2.177320 3.437602 1.096100 2.179431 7.425509 5.286886 4.794919 5.555104 7.279915 7.915201 8.570703 7.771695 6.217377 6.407500 6.832558 7.976055 7.488261 6.589233 7.383090 7.871800 4.025334 5.012722 2.505317 4.346016 0.000000 6.058795 6.293089 7.782381 6.350718 5.475012 8.440267 8.205012 7.004828 7.387510 3.953357 3.444703 3.445764 2.182657 2.182331 1.095747 8.422754 5.371911 5.926865 5.947360 8.161381 8.429318 9.517192 9.299235 7.817698 8.077812 6.641633 8.061941 7.111603 7.302245 7.505328 8.394493 5.173363 4.346278 4.349875 2.514555 2.514613 0.000000 C14H22O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.14919999999995 AuxInfo=1/0/N:6,7,8,9,15,13,14,11,12,5,3,4,10,2,1/E:(1,2,3,4)(6,7)(8,9)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,13.3/rA:37OCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s3;s4;s4;s5;s10;s10;s11;s12;s13s14;s3;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s1;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9459034 0.3801447 0.3396892 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= 9045 NPrTT= 44932 LenC2= 8526 LenP2D= 28376. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.06D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 191 191 191 192 192 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -620.690374815155 -620.803024698351 -0.112649883196 -621.044026610643 -0.241001912292 -621.050124469662 -0.006097859018 -621.055993141149 -0.005868671487 -621.056226694965 -0.000233553816 -621.056241826002 -0.000015131037 -621.056247591062 -0.000005765060 -621.056391461533 -0.000143870471 -621.056391774351 -0.000000312818 -621.056391766828 0.000000007522 -621.056391829360 -0.000000062532 -621.056391833324 -0.000000003963 -621.056391833522 -0.000000000198 -621.056391833551 -0.000000000029 -621.056391833527 0.000000000023 -621.056391834 16 6.176417954104e+02 -3.532121472069e+03 1.248846416172e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739598. IVT= 134188 IEndB= 134188 NGot= 939524096 MDV= 760491839 LenX= 760491839 LenY= 760453762 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= 18915 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523528 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182616119. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 7.81D-15 1.00D-09 XBig12= 2.51D+02 7.34D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 7.81D-15 1.00D-09 XBig12= 4.32D+01 1.47D+00. 111 vectors produced by pass 2 Test12= 7.81D-15 1.00D-09 XBig12= 1.62D-01 5.31D-02. 111 vectors produced by pass 3 Test12= 7.81D-15 1.00D-09 XBig12= 2.43D-05 5.28D-04. 48 vectors produced by pass 4 Test12= 7.81D-15 1.00D-09 XBig12= 6.32D-09 8.47D-06. 3 vectors produced by pass 5 Test12= 7.81D-15 1.00D-09 XBig12= 3.53D-13 4.22D-08. 1 vectors produced by pass 6 Test12= 7.81D-15 1.00D-09 XBig12= 3.46D-16 1.62D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 496 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 187.951 5.289 147.354 10.799 -12.120 118.970 302.737 14.369 265.929 26.832 -41.083 206.676 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2554.700S 2017-07-29T01:59:25.000+02:00 -18.74475 -9.95272 -9.91692 -9.90888 -9.90867 -9.90780 -9.90642 -9.90488 -9.90016 -9.89647 -9.89529 -9.88360 -9.87828 -9.87251 -9.86653 -0.91519 -0.77890 -0.73440 -0.69786 -0.69718 -0.67531 -0.63504 -0.61088 -0.60153 -0.57540 -0.54699 -0.52700 -0.52294 -0.47610 -0.45775 -0.42700 -0.42021 -0.41125 -0.40768 -0.39699 -0.38133 -0.37318 -0.37025 -0.35603 -0.35340 -0.33955 -0.33742 -0.33203 -0.32231 -0.32148 -0.31166 -0.30689 -0.29984 -0.29536 -0.28961 -0.28348 -0.27081 -0.26959 -0.24875 -0.22894 -0.22319 -0.20547 -0.04177 -0.04045 0.06099 0.07437 0.08135 0.08636 0.09861 0.10254 0.11256 0.11866 0.12188 0.12506 0.12857 0.13518 0.14218 0.14342 0.14707 0.15265 0.15739 0.15960 0.16666 0.17270 0.18201 0.18524 0.19387 0.20053 0.20607 0.21285 0.21512 0.22300 0.22756 0.23318 0.24286 0.24336 0.24646 0.25825 0.26601 0.27726 0.28617 0.29309 0.30553 0.30929 0.32723 0.33021 0.33500 0.33728 0.34304 0.34860 0.35630 0.35980 0.36779 0.37558 0.38140 0.39166 0.39607 0.40103 0.41162 0.41557 0.42019 0.43140 0.43676 0.45276 0.45830 0.46083 0.47146 0.47934 0.49954 0.50963 0.52256 0.54421 0.56735 0.57133 0.59756 0.60916 0.61304 0.62987 0.66139 0.67043 0.67398 0.70512 0.71959 0.74113 0.77786 0.79703 0.86042 0.87293 0.89496 0.91152 0.92161 0.92871 0.95688 0.96365 0.99206 0.99683 1.00979 1.02744 1.04304 1.04824 1.06855 1.08786 1.10076 1.11745 1.11887 1.13256 1.14534 1.16314 1.16532 1.18530 1.19926 1.21130 1.23405 1.25812 1.27262 1.29150 1.30093 1.30603 1.36098 1.41296 1.42837 1.46218 1.50551 1.78089 22.33546 22.48636 22.54547 22.55374 22.57447 22.62835 22.64324 22.66028 22.66689 22.67340 22.68787 22.70657 22.72873 22.78234 41.57166 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O C 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 H H -0.480629 0.367020 -0.130300 -0.110159 -0.664131 -0.743063 -0.716021 -0.729688 -0.720804 0.465592 -0.407937 -0.450598 -0.239464 -0.231040 -0.240799 0.217972 0.213780 0.221362 0.225826 0.221163 0.238950 0.215010 0.198985 0.197000 0.262420 0.211515 0.214822 0.213983 0.246614 0.207017 0.202465 0.341987 0.230135 0.269483 0.225191 0.227124 0.229217 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 15 O C C C C C C C C C C C C C C -0.138642 0.367020 0.087672 0.103621 -0.216944 -0.067940 -0.057616 -0.089367 -0.064708 0.465592 -0.177802 -0.181115 -0.014274 -0.003917 -0.011581 0.00000 3.05095680e-01 4.68529205e-01 -2.94917156e-01 1.87950635e+02 5.28903721e+00 1.47354034e+02 1.07986072e+01 -1.21198139e+01 1.18970041e+02 -16.8615 -9.8044 -6.2212 -0.0007 -0.0006 -0.0003 37.2655 47.1225 64.8487 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.0265 46.5476 64.7312 77.8395 105.2401 170.6074 189.4114 202.4097 205.8449 229.6143 238.6278 250.4321 268.3344 307.9779 315.4874 354.6148 382.9803 385.3357 403.2868 415.8753 429.7212 463.0428 481.4099 514.6276 543.5336 605.6083 618.1447 657.5362 708.7057 764.2448 806.3588 831.6703 857.6383 871.5646 901.2026 913.1486 916.3240 922.3335 949.5890 951.6043 957.4008 977.7970 989.5337 993.8544 998.9399 1001.4832 1028.3222 1079.5615 1103.6497 1115.3917 1137.4782 1149.0421 1171.7497 1175.3570 1176.9253 1189.8871 1215.0353 1224.5779 1255.4798 1293.8895 1301.7573 1310.0418 1328.3545 1337.0234 1372.7100 1374.9497 1379.7848 1383.5094 1392.3480 1403.7056 1439.3025 1453.4535 1464.6208 1469.6690 1472.7837 1475.0446 1481.3458 1484.5908 1487.2920 1495.9678 1496.9982 1588.4957 1611.3198 2939.0349 2976.3911 2977.8828 2979.3865 2984.8874 2992.3637 3002.6589 3057.3204 3060.7911 3062.0594 3066.8234 3068.9891 3078.1468 3096.4966 3099.0836 3116.5107 3117.6379 3122.8960 3135.6028 3145.2610 3162.5975 3511.0707 3.6927 2.5525 3.4166 3.2724 2.5480 2.6630 3.0929 1.1987 1.2103 1.2856 1.2834 3.4564 1.7609 2.5557 3.4549 2.6358 2.0717 1.3859 2.1905 1.9800 2.6899 3.5644 2.9017 3.7151 2.6837 3.8742 6.2214 3.1397 1.7213 1.9558 3.4867 2.7688 1.2483 2.4715 1.8951 1.3556 1.1825 1.3613 1.4450 1.4659 1.7693 1.4199 5.9111 1.4800 2.0787 2.1115 2.2011 1.6278 1.8847 1.9117 2.0499 2.1732 1.0926 1.7958 1.7026 1.1337 2.1320 1.6611 1.4672 1.4234 1.4308 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