Gaussian 09 GINC-KIMIK2072 CBGUSER 000278210 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 200.14859999999993 0 1 AuxInfo=1/0/N:16,13,12,14,9,8,10,5,11,4,7,6,15,3,2,1/CRV:9.3,11.3,13.3,15.1/rA:36OO1CCCCC3CCCC3CCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s4s5;s3;s4s7;s3;s4;s7;s9;s3;s11s12;s1s2s10;s11;s4;s5;s5;s6;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s13;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26270.inp" -scrdir="/scratch/" chk=000278210.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000278210 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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 R38 1 1 2 3 3 3 3 4 4 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 16 16 16 6 15 15 5 7 9 13 6 8 10 17 6 18 19 20 8 11 21 22 12 23 24 15 25 26 14 16 14 27 28 29 30 31 32 33 34 35 36 1.4758 1.3925 1.2001 1.5494 1.5245 1.5537 1.5412 1.5516 1.5286 1.5406 1.1189 1.524 1.1071 1.1111 1.1062 1.5063 1.3463 1.1128 1.1142 1.5291 1.1078 1.105 1.5116 1.1092 1.1031 1.5071 1.4995 1.5324 1.1057 1.1073 1.096 1.0938 1.0945 1.1104 1.1081 1.098 1.0988 1.1007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A68 A69 A70 A71 A72 A73 A74 A75 A76 6 5 5 5 7 7 9 6 6 6 8 8 10 3 3 3 6 6 18 1 1 1 4 4 5 3 3 8 4 4 4 7 7 21 3 3 3 12 12 23 4 4 4 15 15 25 7 7 14 9 9 9 14 14 27 3 3 3 29 29 30 11 11 11 12 12 32 1 1 2 11 11 11 34 34 35 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 15 7 9 13 9 13 13 8 10 17 10 17 17 6 18 19 18 19 19 4 5 20 5 20 20 8 11 11 7 21 22 21 22 22 12 23 24 23 24 24 15 25 26 25 26 26 14 16 16 14 27 28 27 28 28 29 30 31 30 31 31 12 32 33 32 33 33 2 10 10 34 35 36 35 36 36 110.5191 109.0196 106.9188 110.3535 112.0264 109.3898 109.1081 114.3992 103.2858 108.2423 114.4802 107.8569 108.2818 114.185 110.1329 109.1524 109.4328 108.5089 105.0127 104.3734 105.8123 103.5721 115.3616 113.1532 113.1029 114.5729 123.3895 121.9446 115.19 109.1756 108.6422 107.796 110.6407 104.8879 111.7442 109.8976 109.9517 109.0687 110.3416 105.653 104.4328 111.6572 113.0399 110.1958 111.4739 106.1345 122.9267 123.6929 113.3804 109.7777 110.3339 110.2578 110.2646 110.0263 106.1257 110.793 112.0189 111.5517 107.3565 107.5507 107.3429 112.0922 108.8188 110.3298 110.016 109.6882 105.6939 119.14 109.7503 131.1043 111.4945 110.8469 112.6907 107.4209 107.0016 107.1095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 15 15 15 6 6 7 7 7 9 9 9 13 13 13 5 5 9 9 13 13 5 5 5 7 7 7 13 13 13 5 5 5 7 7 7 9 9 9 8 8 8 10 10 10 17 17 17 6 6 6 10 10 10 17 17 17 6 6 6 8 8 8 17 17 17 3 3 3 18 18 18 19 19 19 3 3 3 11 11 11 3 3 8 8 3 3 3 23 23 23 24 24 24 4 4 25 25 26 26 7 7 7 16 16 16 7 7 7 14 14 14 9 9 9 27 27 27 28 28 28 1 1 1 1 1 3 3 3 3 3 3 3 3 3 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 6 6 6 15 15 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 14 14 14 14 14 14 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 4 5 20 2 10 6 18 19 6 18 19 6 18 19 8 11 8 11 8 11 12 23 24 12 23 24 12 23 24 29 30 31 29 30 31 29 30 31 1 5 20 1 5 20 1 5 20 7 21 22 7 21 22 7 21 22 15 25 26 15 25 26 15 25 26 1 4 20 1 4 20 1 4 20 4 21 22 4 21 22 14 16 14 16 14 27 28 14 27 28 14 27 28 1 2 1 2 1 2 12 32 33 12 32 33 34 35 36 34 35 36 11 32 33 11 32 33 11 32 33 21.0425 -101.1073 139.6901 175.1745 -5.5797 -53.2427 -176.8219 68.3827 -174.5409 61.8799 -52.9155 66.918 -56.6612 -171.4566 55.5572 -127.8939 173.6899 -9.7612 -65.1958 111.353 159.6837 38.4576 -77.4331 40.3092 -80.917 163.1923 -80.9675 157.8063 41.9156 -179.2169 -59.3642 60.9961 -59.279 60.5736 -179.0661 63.5885 -176.5589 -56.1985 -152.4368 -36.7937 95.6588 -27.3626 88.2806 -139.267 87.2956 -157.0613 -24.6088 38.599 -82.811 163.3353 -80.335 158.255 44.4013 159.0808 37.6708 -76.1829 24.0853 -94.9765 145.4331 149.1071 30.0453 -89.5451 -90.5444 150.3939 30.8034 160.1281 45.3085 -87.1675 -75.916 169.2643 36.7884 38.1488 -76.6709 150.8532 -49.7721 72.3823 -173.4593 133.6236 -104.222 9.9364 -0.5139 179.5078 175.7871 -4.1912 -61.0288 177.2501 60.3454 60.6765 -61.0446 -177.9492 176.3102 54.5891 -62.3156 -12.3789 166.7469 107.6685 -73.2058 -134.7578 44.368 -19.812 102.0985 -142.3689 160.1684 -77.9212 37.6115 -132.6756 107.703 -12.326 47.3443 -72.2772 167.6938 49.5245 -71.6992 172.4448 171.287 50.0633 -65.7927 -71.9886 166.7877 50.9317 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 46756 LenC2= 8805 LenP2D= 29762. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 8.69D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00106 0.00234 0.00455 0.00478 0.00593 0.00602 0.00808 0.00870 0.01346 0.01540 0.02343 0.02421 0.02877 0.03042 0.03334 0.03396 0.03820 0.04244 0.04406 0.04690 0.04731 0.04840 0.04960 0.05193 0.05282 0.05355 0.05510 0.05535 0.05791 0.05999 0.06280 0.06444 0.06807 0.07013 0.07276 0.07357 0.07595 0.07746 0.07791 0.08288 0.08459 0.08589 0.09522 0.09593 0.09778 0.10173 0.10464 0.11540 0.12134 0.14132 0.15231 0.15729 0.15906 0.15949 0.15994 0.16021 0.16088 0.16154 0.18579 0.18872 0.21528 0.23017 0.24941 0.25176 0.26405 0.26713 0.27455 0.28024 0.28234 0.28366 0.28584 0.29167 0.29318 0.29635 0.30288 0.31331 0.31617 0.31729 0.32280 0.32395 0.32532 0.32572 0.32718 0.32784 0.32841 0.32899 0.32961 0.33026 0.33040 0.33148 0.33249 0.33389 0.33828 0.33886 0.34190 0.34230 0.34357 0.34682 0.35384 0.44388 0.59047 0.97384 RFO step: Lambda=-3.72177133D-08. 1 2 0.00089053 0.00000056 0.00000045 0.00000007 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 R38 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 A68 A69 A70 A71 A72 A73 A74 A75 A76 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 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 2.84866 2.68106 2.34489 2.95506 2.92224 2.94192 2.94833 2.93524 2.92866 2.92113 2.09315 2.90453 2.09167 2.09326 2.08181 2.88513 2.59030 2.09787 2.08463 2.90850 2.09623 2.09312 2.90136 2.09246 2.08114 2.88688 2.87562 2.91024 2.09098 2.09271 2.08750 2.08708 2.09118 2.10144 2.09667 2.09304 2.09540 2.08217 1.89861 1.88570 1.87247 1.91546 1.94873 1.93597 1.90426 1.98143 1.77783 1.88549 2.02969 1.89699 1.88447 1.99220 1.91417 1.89232 1.90822 1.89102 1.86124 1.81424 1.89241 1.83958 1.97848 1.96987 1.95621 1.98808 2.14523 2.14940 2.00017 1.87794 1.89708 1.89429 1.94694 1.83930 1.95785 1.90628 1.90364 1.89070 1.93859 1.86417 1.81518 1.94857 1.99679 1.90352 1.91732 1.88062 2.13426 2.18056 1.96819 1.90479 1.92882 1.92388 1.92559 1.91523 1.86537 1.93368 1.96794 1.92203 1.87328 1.88673 1.87724 1.97586 1.90338 1.89596 1.91610 1.92677 1.84070 2.12668 1.90104 2.25540 1.91590 1.93779 1.99123 1.85665 1.87667 1.87974 0.44759 -1.66230 2.52326 3.05590 -0.09583 -0.97310 -3.12095 1.13624 -3.07653 1.05882 -0.96718 1.13985 -1.00800 -3.03399 0.96450 -2.20917 3.01953 -0.15413 -1.13565 1.97387 2.80162 0.70518 -1.32631 0.73866 -1.35779 2.89391 -1.40751 2.77923 0.74774 3.05457 -1.12868 0.96813 -1.14624 0.95370 3.05051 1.00753 3.10747 -1.07890 -2.80171 -0.75062 1.49731 -0.60589 1.44520 -2.59006 1.37636 -2.85573 -0.60781 0.75441 -1.35391 2.94572 -1.30023 2.87464 0.89108 2.85303 0.74471 -1.23885 0.54635 -1.50370 2.63792 2.71003 0.65998 -1.48159 -1.43665 2.79648 0.65491 2.89515 0.89020 -1.36471 -1.23696 3.04127 0.78637 0.78508 -1.21987 2.80841 -0.88931 1.20997 -3.05432 2.28444 -1.89946 0.11943 -0.08155 3.08205 3.02503 -0.09456 -1.08815 3.07453 1.01642 1.01733 -1.10317 3.12190 3.05951 0.93901 -1.11910 -0.29572 2.83476 1.78531 -1.36740 -2.44033 0.69014 -0.27067 1.86788 -2.41751 2.85136 -1.29328 0.70452 -2.41389 1.82139 -0.30646 0.74788 -1.30003 2.85531 0.83151 -1.29996 2.96122 2.95398 0.82251 -1.19950 -1.27835 2.87337 0.85135 0.00006 -0.00002 -0.00002 -0.00001 -0.00002 0.00000 0.00003 -0.00003 0.00000 0.00004 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 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0.00019 -0.00021 0.00002 0.00017 0.00005 -0.00001 -0.00002 0.00000 -0.00001 0.00007 0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00005 0.00004 0.00001 0.00004 -0.00001 -0.00002 -0.00005 -0.00006 -0.00003 -0.00002 -0.00003 -0.00006 0.00000 0.00001 -0.00002 0.00032 0.00000 -0.00004 0.00004 -0.00022 -0.00008 0.00023 0.00001 -0.00003 0.00002 -0.00001 -0.00024 -0.00016 0.00006 0.00004 0.00009 0.00009 -0.00011 -0.00006 0.00014 -0.00008 -0.00003 0.00018 -0.00014 0.00012 -0.00002 -0.00012 -0.00010 0.00002 -0.00019 0.00015 0.00004 0.00008 0.00012 -0.00001 0.00001 -0.00005 -0.00003 -0.00005 -0.00009 -0.00022 0.00010 0.00014 0.00006 0.00001 0.00004 -0.00003 -0.00002 -0.00001 -0.00004 0.00001 0.00009 -0.00005 0.00000 -0.00011 -0.00009 0.00002 0.00004 0.00004 0.00011 0.00000 -0.00014 0.00013 -0.00006 0.00003 0.00004 -0.00001 0.00003 -0.00001 0.00016 -0.00009 0.00003 0.00000 0.00000 -0.00011 0.00008 0.00008 0.00022 0.00016 0.00007 0.00014 0.00010 0.00017 -0.00009 -0.00012 -0.00005 0.00003 0.00000 0.00007 -0.00039 -0.00085 -0.00017 -0.00062 -0.00040 -0.00086 0.00048 0.00047 0.00052 0.00007 0.00006 0.00011 0.00038 0.00037 0.00043 -0.00082 -0.00091 -0.00081 -0.00060 -0.00069 -0.00059 -0.00075 -0.00084 -0.00075 -0.00033 -0.00022 -0.00028 -0.00016 -0.00005 -0.00012 -0.00044 -0.00033 -0.00039 -0.00020 -0.00035 -0.00037 -0.00041 -0.00056 -0.00058 -0.00010 -0.00025 -0.00027 0.00021 0.00020 0.00028 0.00052 0.00051 0.00059 0.00033 0.00032 0.00040 0.00005 0.00006 -0.00003 0.00007 0.00008 -0.00001 0.00005 0.00006 -0.00004 0.00064 0.00072 0.00094 0.00110 0.00118 0.00139 0.00097 0.00113 0.00048 0.00064 0.00023 0.00016 0.00017 0.00026 0.00019 0.00020 0.00016 0.00009 0.00010 -0.00014 -0.00024 -0.00037 -0.00047 -0.00023 -0.00033 -0.00065 -0.00083 -0.00079 -0.00079 -0.00097 -0.00093 -0.00173 -0.00178 -0.00158 -0.00158 -0.00163 -0.00144 0.00001 0.00023 0.00020 0.00001 0.00023 0.00020 0.00004 0.00026 0.00023 2.84889 2.68099 2.34488 2.95498 2.92214 2.94188 2.94852 2.93503 2.92868 2.92130 2.09320 2.90452 2.09164 2.09326 2.08179 2.88520 2.59032 2.09784 2.08461 2.90852 2.09624 2.09312 2.90135 2.09247 2.08109 2.88693 2.87563 2.91028 2.09098 2.09269 2.08746 2.08703 2.09114 2.10142 2.09664 2.09298 2.09540 2.08218 1.89859 1.88601 1.87247 1.91542 1.94877 1.93574 1.90418 1.98166 1.77785 1.88545 2.02971 1.89697 1.88423 1.99203 1.91423 1.89236 1.90830 1.89111 1.86113 1.81417 1.89255 1.83950 1.97845 1.97005 1.95607 1.98820 2.14521 2.14928 2.00007 1.87797 1.89689 1.89444 1.94699 1.83938 1.95798 1.90627 1.90365 1.89065 1.93855 1.86412 1.81509 1.94835 1.99689 1.90367 1.91738 1.88063 2.13430 2.18053 1.96817 1.90478 1.92878 1.92390 1.92568 1.91518 1.86537 1.93357 1.96785 1.92205 1.87332 1.88678 1.87735 1.97586 1.90324 1.89608 1.91604 1.92680 1.84074 2.12667 1.90107 2.25539 1.91607 1.93769 1.99126 1.85666 1.87667 1.87963 0.44767 -1.66221 2.52348 3.05606 -0.09576 -0.97297 -3.12085 1.13641 -3.07661 1.05869 -0.96723 1.13988 -1.00800 -3.03393 0.96411 -2.21001 3.01937 -0.15475 -1.13605 1.97301 2.80210 0.70565 -1.32579 0.73873 -1.35773 2.89402 -1.40713 2.77960 0.74817 3.05375 -1.12959 0.96732 -1.14684 0.95301 3.04992 1.00678 3.10663 -1.07965 -2.80204 -0.75083 1.49702 -0.60605 1.44515 -2.59017 1.37592 -2.85606 -0.60820 0.75421 -1.35426 2.94535 -1.30064 2.87407 0.89049 2.85293 0.74446 -1.23912 0.54657 -1.50349 2.63820 2.71055 0.66049 -1.48100 -1.43632 2.79681 0.65531 2.89520 0.89026 -1.36474 -1.23689 3.04135 0.78635 0.78513 -1.21982 2.80837 -0.88867 1.21069 -3.05338 2.28554 -1.89829 0.12082 -0.08057 3.08319 3.02550 -0.09392 -1.08792 3.07469 1.01659 1.01760 -1.10298 3.12210 3.05967 0.93909 -1.11901 -0.29585 2.83453 1.78494 -1.36786 -2.44056 0.68982 -0.27132 1.86706 -2.41829 2.85057 -1.29424 0.70359 -2.41562 1.81961 -0.30804 0.74629 -1.30166 2.85387 0.83152 -1.29972 2.96142 2.95399 0.82274 -1.19930 -1.27832 2.87362 0.85158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000008 0.006076 0.000890 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.125986e-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 R38 1 1 2 3 3 3 3 4 4 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 16 16 16 6 15 15 5 7 9 13 6 8 10 17 6 18 19 20 8 11 21 22 12 23 24 15 25 26 14 16 14 27 28 29 30 31 32 33 34 35 36 1.5074 1.4188 1.2409 1.5638 1.5464 1.5568 1.5602 1.5533 1.5498 1.5458 1.1076 1.537 1.1069 1.1077 1.1016 1.5267 1.3707 1.1101 1.1031 1.5391 1.1093 1.1076 1.5353 1.1073 1.1013 1.5277 1.5217 1.54 1.1065 1.1074 1.1047 1.1044 1.1066 1.112 1.1095 1.1076 1.1088 1.1018 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A68 A69 A70 A71 A72 A73 A74 A75 A76 6 5 5 5 7 7 9 6 6 6 8 8 10 3 3 3 6 6 18 1 1 1 4 4 5 3 3 8 4 4 4 7 7 21 3 3 3 12 12 23 4 4 4 15 15 25 7 7 14 9 9 9 14 14 27 3 3 3 29 29 30 11 11 11 12 12 32 1 1 2 11 11 11 34 34 35 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 15 7 9 13 9 13 13 8 10 17 10 17 17 6 18 19 18 19 19 4 5 20 5 20 20 8 11 11 7 21 22 21 22 22 12 23 24 23 24 24 15 25 26 25 26 26 14 16 16 14 27 28 27 28 28 29 30 31 30 31 31 12 32 33 32 33 33 2 10 10 34 35 36 35 36 36 108.7826 108.0425 107.2847 109.7478 111.6538 110.9228 109.1059 113.5276 101.8624 108.0304 116.2928 108.6893 107.972 114.1445 109.674 108.4219 109.3328 108.3472 106.641 103.9481 108.4272 105.4001 113.3585 112.8655 112.0827 113.9088 122.9127 123.1516 114.6013 107.5983 108.6948 108.5349 111.5516 105.3841 112.1768 109.222 109.0706 108.3293 111.0728 106.8088 104.0021 111.6446 114.4079 109.0639 109.8545 107.7514 122.2839 124.9366 112.769 109.1364 110.5135 110.2304 110.3281 109.7343 106.8777 110.7915 112.7547 110.124 107.3313 108.1019 107.5579 113.2084 109.0557 108.6303 109.7843 110.3959 105.4641 121.85 108.9218 129.2251 109.7732 111.027 114.0892 106.3784 107.5253 107.7012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 15 15 15 6 6 7 7 7 9 9 9 13 13 13 5 5 9 9 13 13 5 5 5 7 7 7 13 13 13 5 5 5 7 7 7 9 9 9 8 8 8 10 10 10 17 17 17 6 6 6 10 10 10 17 17 17 6 6 6 8 8 8 17 17 17 3 3 3 18 18 18 19 19 19 3 3 3 11 11 11 3 3 8 8 3 3 3 23 23 23 24 24 24 4 4 25 25 26 26 7 7 7 16 16 16 7 7 7 14 14 14 9 9 9 27 27 27 28 28 1 1 1 1 1 3 3 3 3 3 3 3 3 3 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 6 6 6 15 15 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 14 14 14 14 14 14 16 16 16 16 16 16 14 14 14 14 14 14 14 14 4 5 20 2 10 6 18 19 6 18 19 6 18 19 8 11 8 11 8 11 12 23 24 12 23 24 12 23 24 29 30 31 29 30 31 29 30 31 1 5 20 1 5 20 1 5 20 7 21 22 7 21 22 7 21 22 15 25 26 15 25 26 15 25 26 1 4 20 1 4 20 1 4 20 4 21 22 4 21 22 14 16 14 16 14 27 28 14 27 28 14 27 28 1 2 1 2 1 2 12 32 33 12 32 33 34 35 36 34 35 36 11 32 33 11 32 33 11 32 25.6451 -95.2427 144.5722 175.0903 -5.4904 -55.7548 -178.8172 65.1016 -176.2719 60.6656 -55.4155 65.3085 -57.754 -173.8351 55.2617 -126.5759 173.0065 -8.831 -65.0681 113.0943 160.5213 40.4038 -75.9922 42.322 -77.7954 165.8086 -80.6444 159.2382 42.8422 175.0138 -64.6683 55.47 -65.6748 54.643 174.7813 57.7272 178.045 -61.8167 -160.5262 -43.0071 85.7894 -34.715 82.8041 -148.3994 78.8594 -163.6215 -34.825 43.2246 -77.5732 168.777 -74.4975 164.7046 51.0549 163.4668 42.6689 -70.9808 31.3037 -86.1555 151.1415 155.2732 37.814 -84.889 -82.3141 160.2267 37.5237 165.8799 51.0045 -78.192 -70.8727 174.2519 45.0554 44.9819 -69.8935 160.9101 -50.9537 69.3263 -174.9997 130.8889 -108.8311 6.8428 -4.6722 176.5887 173.3212 -5.4178 -62.3463 176.1576 58.2366 58.2889 -63.2072 178.8718 175.2971 53.8011 -64.12 -16.9434 162.4199 102.2906 -78.3461 -139.8209 39.5424 -15.508 107.0218 -138.5129 163.3709 -74.0992 40.366 -138.3058 104.3578 -17.5588 42.8503 -74.4861 163.5973 47.642 -74.482 169.6652 169.2504 47.1264 -68.7264 -73.2443 164.6317 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.14859999999993 AuxInfo=1/0/N:16,13,12,14,9,8,10,5,11,4,7,6,15,3,2,1/CRV:9.3,11.3,13.3,15.1/rA:36OO1CCCCC3CCCC3CCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s4s5;s3;s4s7;s3;s4;s7;s9;s3;s11s12;s1s2s10;s11;s4;s5;s5;s6;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s13;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.237604 0.000000 3.787799 5.458525 0.000000 2.392150 3.588459 3.024511 0.000000 2.393000 4.199929 1.549403 2.599208 0.000000 1.475814 3.481024 2.580336 1.551603 1.524032 0.000000 4.123574 5.368681 1.524549 2.562372 2.502900 2.957051 0.000000 3.742999 4.905497 2.550120 1.528646 2.967513 2.589172 1.506296 0.000000 4.839611 6.320138 1.553654 4.447696 2.493107 3.892548 2.552395 3.917343 0.000000 2.376250 2.471880 3.928946 1.540630 3.250607 2.424811 3.326850 2.581102 5.071982 0.000000 5.252391 6.174394 2.529027 3.692129 3.620384 4.229477 1.346324 2.495496 2.873802 4.123109 0.000000 6.126007 7.445792 2.551919 5.276026 3.843662 5.079763 2.863487 4.341838 1.529121 5.892467 2.521275 0.000000 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5.745927 2.665740 6.282643 1.107587 5.871423 6.441381 5.119198 6.774430 4.769977 3.552804 4.669191 5.857957 4.146912 5.152397 4.799886 4.652938 5.652034 6.057544 6.691182 2.619707 2.670390 0.000000 7.119579 7.802617 4.579682 5.029282 5.681578 5.999892 3.197705 3.627555 4.955401 5.391804 2.180819 4.204899 5.228457 2.929109 6.819203 1.108837 5.641084 6.648115 5.681408 6.592962 3.996975 3.118404 5.248216 5.964808 4.880227 5.581168 4.990744 4.237755 4.912419 5.382840 6.280415 3.494976 2.621784 1.774509 0.000000 5.880195 6.237825 4.307331 3.803661 4.959373 4.996773 2.777952 2.733419 4.991551 3.850313 2.213223 4.760422 5.217637 3.504537 5.343331 1.101838 4.400417 6.037971 4.812868 5.736117 3.458395 1.955865 5.060063 6.058311 3.381567 3.885600 5.648499 5.029172 5.275807 5.208136 6.250455 3.797584 3.720233 1.782070 1.785084 0.000000 0.9066872 0.3688979 0.3211497 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= 197 198 198 198 198 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 46756 LenC2= 8788 LenP2D= 29635. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 9.65D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 197 197 197 197 198 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -694.623225466529 -694.653949410345 -0.030723943816 -694.890605738382 -0.236656328037 -693.935475135472 0.955130602910 -694.899584721375 -0.964109585902 -695.006355829311 -0.106771107936 -695.009601086683 -0.003245257372 -695.009790923995 -0.000189837312 -695.009843866030 -0.000052942035 -695.009852859365 -0.000008993335 -695.009930201774 -0.000077342409 -695.009930572031 -0.000000370257 -695.009930450754 0.000000121276 -695.009930677929 -0.000000227175 -695.009930694700 -0.000000016770 -695.009930695109 -0.000000000409 -695.009930695250 -0.000000000140 -695.009930695241 0.000000000009 -695.009930695 18 6.921659667305e+02 -3.989404639645e+03 1.416553820099e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216272. IVT= 141022 IEndB= 141022 NGot= 402653184 MDV= 200497113 LenX= 200497113 LenY= 200456672 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.00594899e+00 -3.40893404e-01 1.07243193e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006392211 0.013460044 0.003749074 0.051792150 -0.020629828 -0.044294068 -0.001880924 0.007198882 -0.008614546 0.006843293 -0.000654228 0.011017428 -0.004271197 0.002292830 -0.003349044 0.003603407 0.006102516 0.005201448 0.010146484 0.007400676 0.002579641 -0.004570075 -0.009103797 0.012893740 -0.000199620 0.001198200 -0.001111655 -0.008698487 -0.008779822 0.002517116 -0.010515236 -0.011402216 -0.008028584 -0.006698612 0.003092680 -0.003074387 -0.000836156 0.000985390 0.003732192 -0.006264910 0.003396828 -0.003757568 -0.030177598 0.008724588 0.027189243 0.005426884 -0.008059082 0.003672397 -0.001749541 0.001500179 -0.006758329 -0.000516883 0.000414977 0.001251559 -0.000662555 -0.001803252 0.003052189 -0.006294023 -0.002355081 0.000512316 0.002268751 -0.000362191 -0.000461322 0.002636001 0.008434583 0.001726770 0.000373026 -0.002316414 -0.000477954 0.001007677 0.001976815 0.001729510 0.001003046 0.002636264 -0.000778205 0.001912149 0.001668123 -0.001119712 -0.000537978 0.000310926 -0.000975721 0.000276361 -0.000810054 0.000742408 -0.005217397 -0.001466237 0.002092620 0.003976112 -0.001104529 0.005822814 0.001354992 0.007331255 -0.002525727 -0.000758100 0.000107287 -0.001321526 0.000551481 -0.001683540 0.000584098 -0.002772767 -0.002089013 -0.005326808 -0.005462008 -0.002372532 0.002567986 -0.001479956 -0.003241228 -0.000659392 0.051792150 0.009166379 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -695.020865119324 -695.020878762478 -0.000013643154 -695.020878741879 0.000000020599 -695.020878768899 -0.000000027020 -695.020878772406 -0.000000003507 -695.020878772678 -0.000000000271 -695.020878772788 -0.000000000110 -695.020878772770 0.000000000018 -695.020878773 8 6.914569182526e+02 -3.962621515308e+03 1.403572417313e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216272. IVT= 141022 IEndB= 141022 NGot= 402653184 MDV= 200497113 LenX= 200497113 LenY= 200456672 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= 20100 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 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 O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.794875 -18.753059 -10.021206 -9.963052 -9.924439 -9.923546 -9.917400 -9.910679 -9.908353 -9.905215 -9.902064 -9.899657 -9.896239 -9.894844 -9.894803 -9.891013 -0.995223 -0.931531 -0.786965 -0.747248 -0.724108 -0.696559 -0.673146 -0.656791 -0.621625 -0.614553 -0.579940 -0.554771 -0.526508 -0.508947 -0.489757 -0.465273 -0.444105 -0.437668 -0.427226 -0.414622 -0.398045 -0.391199 -0.385793 -0.382068 -0.373528 -0.370926 -0.361247 -0.357748 -0.350888 -0.342996 -0.341288 -0.334031 -0.316448 -0.316015 -0.312649 -0.307653 -0.299787 -0.292561 -0.284135 -0.269938 -0.259795 -0.239695 -0.218133 -0.201748 -0.040712 -0.015833 0.040132 0.069596 0.073626 0.078080 0.089186 0.096483 0.102138 0.105580 0.112065 0.118783 0.121929 0.126397 0.128655 0.133105 0.138685 0.147485 0.155508 0.160476 0.161539 0.163527 0.168654 0.174749 0.180416 0.185966 0.196804 0.198372 0.204107 0.206170 0.212483 0.215621 0.220581 0.233153 0.241561 0.246734 0.253312 0.254960 0.261992 0.276670 0.284061 0.293147 0.301959 0.303790 0.313982 0.324961 0.331749 0.342066 0.342556 0.353541 0.363983 0.375987 0.379922 0.386629 0.392250 0.398998 0.403990 0.413696 0.433479 0.439456 0.443217 0.458778 0.461706 0.472356 0.482027 0.491819 0.503784 0.515165 0.520613 0.533084 0.534542 0.555579 0.578643 0.594199 0.596718 0.624510 0.636799 0.654634 0.672894 0.711457 0.725047 0.773423 0.789261 0.816647 0.824313 0.847189 0.865297 0.873935 0.904441 0.908096 0.928160 0.933119 0.963203 0.974208 0.979486 0.996398 1.011800 1.023983 1.045187 1.057320 1.077731 1.089564 1.093920 1.115631 1.126233 1.137690 1.143392 1.144575 1.164417 1.177058 1.206008 1.207725 1.235995 1.242441 1.290296 1.305842 1.325817 1.357539 1.398271 1.454748 1.491403 1.505420 1.663732 1.752931 22.384311 22.433705 22.528433 22.574455 22.587125 22.607433 22.627727 22.644902 22.658293 22.670318 22.682435 22.688762 22.737654 22.803607 41.515704 41.551881 29.115794 29.116975 15.957206 15.958542 15.957616 15.959178 15.955267 15.956136 15.956093 15.955311 15.955678 15.956972 15.957754 15.956844 15.955893 15.956014 2.460699 2.716629 1.370052 1.467050 1.408390 1.455023 1.589085 1.479164 1.365159 1.427601 1.538662 1.387879 1.414483 1.542388 1.615820 1.094854 1.307854 1.076163 1.054397 1.093240 1.226764 1.090291 1.509675 1.351955 1.404306 1.148082 1.152588 1.117463 1.319094 1.555652 1.441490 1.195727 1.328336 1.227203 1.320695 1.705306 1.306420 1.569952 1.305194 1.603213 1.547573 2.174644 2.322699 1.312276 2.218244 1.493631 1.875298 1.258234 1.180988 1.074139 1.078393 1.209028 1.175925 1.181447 1.243709 1.237039 1.284807 1.075464 1.225428 1.345705 1.181050 1.241101 1.161178 1.481112 1.325118 1.065373 1.417726 1.251487 1.523271 1.418955 1.465869 1.331544 1.320537 1.407364 1.431919 1.251776 1.517821 1.308464 1.409429 1.478098 1.487210 1.747142 1.524280 1.484265 1.230860 1.948006 1.391005 1.530169 1.318168 1.877243 1.570716 1.584751 1.710674 2.121842 1.802234 1.856981 2.221071 1.921289 2.113175 2.297301 1.894691 2.498408 1.877582 2.166846 2.240135 1.981898 2.069332 1.951871 1.982758 2.019045 2.511000 2.322311 2.420455 2.326284 2.530313 2.107590 2.265508 2.030954 2.191931 2.080319 2.092490 2.051478 2.118526 2.125028 2.128557 2.247269 2.509804 2.337005 2.477339 2.655818 2.573628 3.033256 2.797298 2.799565 3.117403 2.764285 2.936636 2.935824 2.894389 3.052500 2.998671 3.026893 2.897054 2.895577 2.627981 2.671348 2.771327 2.661357 2.910460 2.734840 2.702072 2.699073 2.730757 2.834428 2.814604 2.749069 2.791839 2.940164 2.817020 2.736019 2.924117 2.886953 2.938533 3.028575 3.150842 3.093107 5.011265 5.237551 57.413504 57.408369 57.415840 57.412352 57.405104 57.398301 57.390780 57.394803 57.399336 57.376982 57.389972 57.380629 57.400663 57.406123 105.848404 105.841474 6.914569182526D+02 PT3126.100S 2018-03-25T17:01:24.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.206745 -0.170978 0.296001 -0.114072 -0.538964 -0.136653 0.298299 -0.670001 -0.473865 -0.606950 0.175398 -0.459544 -0.807567 -0.501530 0.156224 -0.825221 0.246618 0.240987 0.235929 0.260187 0.229803 0.214679 0.206117 0.211718 0.261226 0.265809 0.209205 0.209377 0.230859 0.227724 0.225546 0.218560 0.213768 0.230461 0.233556 0.214038 0.00000 -9.92355 -9.91740 -9.91068 -9.90835 -9.90522 -9.90206 -9.89966 -9.89624 -9.89484 -9.89480 -9.89101 -0.99522 -0.93153 -0.78697 -0.74725 -0.72411 -0.69656 -0.67315 -0.65679 -0.62162 -0.61455 -0.57994 -0.55477 -0.52651 -0.50895 -0.48976 -0.46527 -0.44411 -0.43767 -0.42723 -0.41462 -0.39804 -0.39120 -0.38579 -0.38207 -0.37353 -0.37093 -0.36125 -0.35775 -0.35089 -0.34300 -0.34129 -0.33403 -0.31645 -0.31602 -0.31265 -0.30765 -0.29979 -0.29256 -0.28413 -0.26994 -0.25979 -0.23969 -0.21813 -0.20175 -0.04071 -0.01583 0.04013 0.06960 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6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13248 0.85918 0.95877 0.90062 1.08691 1.12248 1.18105 0.30035 0.29338 0.38059 1.13254 0.85914 0.98074 0.84168 1.06141 1.28854 1.02505 0.26472 0.43555 0.31088 1.17436 0.81388 0.71895 0.56326 0.85451 0.85843 0.85862 -0.03806 -0.03690 -0.05677 1.17432 0.81410 0.72161 0.59476 0.88438 0.84326 0.89385 0.08964 0.02211 0.08289 1.17429 0.81407 0.72313 0.65056 0.85514 0.92383 0.88568 0.06000 0.27493 0.17038 1.17448 0.81393 0.74164 0.60423 0.72978 0.92524 0.87605 0.02929 0.08839 0.13539 1.17440 0.81386 0.73993 0.44942 0.86118 0.88254 0.82336 0.04532 -0.15373 0.08013 1.17423 0.81410 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0.26127 0.51367 0.26521 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.215806 -0.200247 0.289720 -0.120932 -0.532008 -0.118432 0.283581 -0.651960 -0.462982 -0.600659 0.159505 -0.453879 -0.792092 -0.496286 0.171995 -0.821374 0.249270 0.239067 0.231636 0.257970 0.225372 0.222506 0.201961 0.208871 0.262299 0.264695 0.208910 0.207075 0.228909 0.220437 0.220222 0.216362 0.215641 0.228002 0.231533 0.221119 0.00000 -2.20304682e+00 -3.45550205e-01 9.51674668e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.5996 -0.8783 2.4189 6.1626 -120.5840 -93.0900 -96.4897 -1.9668 11.8524 -0.5254 -17.1961 10.2979 6.8982 -1.9668 11.8524 -0.5254 -104.0413 -3.2381 0.0033 3.5736 -9.2130 39.4131 -0.1586 1.2573 1.4631 -4.0906 -3647.7109 -1172.0218 -601.8105 11.1754 169.9549 -9.2132 -7.9005 7.9527 -3.5664 -729.4017 -669.1852 -303.4664 -24.3337 5.2550 10.4256 0 -695.0208788 4.731E-9 2.117E-5 -12.784899,7.6562325,5.1286664,-1.4622881,8.8119431,-0.3905947 C01 [X(C14H20O2)] -2.2030468 -0.3455502 0.9516747 @ 0.000062372 -0.000028391 -0.000039800 -0.000016327 -0.000011771 0.000002292 0.000030700 -0.000049820 -0.000037686 -0.000059559 0.000068121 -0.000031960 -0.000011330 0.000019842 0.000004435 -0.000043392 -0.000043678 0.000037583 0.000011790 0.000040346 -0.000007494 -0.000009517 -0.000014269 0.000033848 0.000003217 -0.000004287 0.000019323 0.000058739 -0.000047571 -0.000016893 0.000001634 -0.000000333 0.000020180 -0.000015048 0.000010359 -0.000005266 0.000001322 0.000035605 0.000041597 -0.000017819 -0.000020679 0.000008811 0.000004877 0.000009665 -0.000010086 -0.000015348 0.000008472 0.000000878 0.000021193 -0.000004043 -0.000003304 0.000003679 -0.000013352 -0.000022065 -0.000007531 0.000000673 -0.000010252 0.000002006 0.000010293 -0.000025151 0.000010864 0.000004440 -0.000001212 0.000015526 0.000009170 0.000000629 -0.000006449 -0.000005243 -0.000004832 0.000001355 -0.000001879 -0.000009643 -0.000021123 -0.000004859 0.000011106 -0.000012054 0.000003153 -0.000011478 -0.000001824 0.000004487 0.000007278 0.000004915 0.000002553 -0.000001309 0.000017781 0.000008501 -0.000011766 -0.000000503 0.000004174 -0.000019595 0.000007090 -0.000003111 -0.000009755 -0.000000686 0.000001083 0.000016728 -0.000001737 0.000007204 0.000007525 -0.000008687 -0.000001843 0.000031553 0.000001303 0.000009329 0.000021035 -0.000011431 -0.000002343 0.000014744 200.14859999999993 AuxInfo=1/0/N:16,13,12,14,9,8,10,5,11,4,7,6,15,3,2,1/CRV:9.3,11.3,13.3,15.1/rA:36OO1CCCCC3CCCC3CCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s4s5;s3;s4s7;s3;s4;s7;s9;s3;s11s12;s1s2s10;s11;s4;s5;s5;s6;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s13;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000278210 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C14H20O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.14859999999993 0 1 AuxInfo=1/0/N:16,13,12,14,9,8,10,5,11,4,7,6,15,3,2,1/CRV:9.3,11.3,13.3,15.1/rA:36OO1CCCCC3CCCC3CCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s4s5;s3;s4s7;s3;s4;s7;s9;s3;s11s12;s1s2s10;s11;s4;s5;s5;s6;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s13;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26977.inp" -scrdir="/scratch/" chk=000278210-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 000278210 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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| 0.000101 0.000025 0.025856 0.006234 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.135194e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1172.5712805583 200 464 200 60 60 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.14859999999993 AuxInfo=1/0/N:16,13,12,14,9,8,10,5,11,4,7,6,15,3,2,1/CRV:9.3,11.3,13.3,15.1/rA:36OO1CCCCC3CCCC3CCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s4s5;s3;s4s7;s3;s4;s7;s9;s3;s11s12;s1s2s10;s11;s4;s5;s5;s6;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s13;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.326071 0.000000 3.883156 5.586499 0.000000 2.411180 3.630458 3.050695 0.000000 2.469730 4.278601 1.563751 2.582274 0.000000 1.507443 3.562773 2.602686 1.553263 1.537011 0.000000 4.244942 5.519954 1.546383 2.588981 2.516850 2.990725 0.000000 3.808793 5.015540 2.576032 1.549781 2.968745 2.595443 1.526747 0.000000 4.958055 6.458721 1.556796 4.465076 2.513080 3.922597 2.567404 3.944128 0.000000 2.404753 2.511269 3.891612 1.545794 3.145989 2.406080 3.325154 2.629380 5.004353 0.000000 5.406799 6.350599 2.563921 3.735629 3.643826 4.284557 1.370730 2.549261 2.887747 4.132922 0.000000 6.274739 7.634088 2.569313 5.324741 3.878888 5.127945 2.898824 4.395522 1.539114 5.881396 2.561200 0.000000 4.553823 6.581929 1.560190 3.681246 2.555034 3.130338 2.559033 3.125369 2.539260 4.906427 3.588392 3.245893 0.000000 6.346686 7.335926 3.028773 5.041342 4.238439 5.264711 2.539604 3.963737 2.508907 5.370415 1.527672 1.540032 4.008355 0.000000 1.418757 1.240860 4.445823 2.428004 3.208035 2.379596 4.372005 3.832700 5.457418 1.535332 5.312677 6.613421 5.389331 6.361576 0.000000 6.254817 6.806581 3.996989 4.308239 4.906230 5.255707 2.565836 3.079546 4.392755 4.470931 1.521710 3.898132 4.922718 2.539441 5.869382 0.000000 2.785569 3.908571 3.965405 1.107645 3.497091 2.168995 3.503367 2.174585 5.454428 2.161702 4.635956 6.282407 4.278040 6.007958 2.830683 5.042172 0.000000 2.796686 4.753684 2.199069 3.526292 1.106861 2.171167 3.485160 3.986806 2.744610 4.087191 4.562910 4.248858 2.771009 4.919323 3.817626 5.914077 4.305234 0.000000 2.569738 3.805317 2.183370 2.892346 1.107706 2.158994 2.773176 3.349966 2.680988 2.886601 3.612590 3.991119 3.505378 4.121921 2.898662 4.764669 3.913753 1.776059 0.000000 2.089979 4.322628 3.032222 2.226216 2.202078 1.101644 3.606482 3.097997 4.399475 3.349697 4.968899 5.593372 2.993707 5.916204 3.217190 5.978732 2.405446 2.449052 3.076583 0.000000 4.312850 5.790998 2.887490 2.162079 3.453869 2.962554 2.154284 1.110144 4.328745 3.532022 3.180811 4.704608 2.840106 4.482322 4.580410 3.727845 2.367929 4.309110 4.096246 3.069566 0.000000 4.531044 5.312090 3.533842 2.171336 3.947837 3.522362 2.187517 1.103139 4.744806 2.808949 2.687443 4.965459 4.139374 4.211999 4.243006 2.617594 2.564781 5.009779 4.134815 4.076531 1.760427 0.000000 4.801214 5.985397 2.188882 4.595079 2.576943 4.050467 2.956253 4.293599 1.109276 4.786579 3.128114 2.161754 3.475088 2.709346 5.126827 4.509795 5.662246 2.829633 2.276383 4.725818 4.901513 5.001932 0.000000 5.279821 6.971737 2.185695 5.128906 2.872075 4.302819 3.503647 4.749134 1.107631 5.761829 3.952610 2.195822 2.628294 3.485237 5.999371 5.467159 6.046430 2.662783 3.206615 4.579092 4.979503 5.650162 1.779873 0.000000 3.008359 2.967197 3.642795 2.208669 3.071735 2.885996 2.987122 2.775549 4.480739 1.107284 3.513272 5.252672 4.916433 4.612813 2.166534 3.852601 3.079244 4.062076 2.513026 3.947446 3.838272 2.892087 4.105441 5.341746 0.000000 3.257707 2.778342 4.860163 2.238137 4.230976 3.371925 4.067874 3.148011 5.989793 1.101291 4.714225 6.733516 5.807076 6.047803 2.172239 4.713412 2.434705 5.177317 3.967769 4.190478 3.988621 2.959884 5.774172 6.799772 1.783959 0.000000 7.090381 8.376954 3.529351 6.340867 4.680566 6.044176 3.964682 5.477420 2.187874 6.789413 3.506193 1.106501 4.163070 2.186322 7.430689 4.715530 7.328235 4.892698 4.678454 6.517308 5.809711 6.022566 2.525435 2.506636 6.080762 7.657610 0.000000 6.685557 8.240053 2.807035 5.549794 4.294983 5.386634 3.128184 4.469778 2.184952 6.349523 2.923048 1.107416 2.933426 2.179403 7.137510 4.179605 6.387499 4.624835 4.650510 5.666162 4.517370 5.060039 3.087622 2.567925 5.861814 7.170660 1.778267 0.000000 5.607820 7.551669 2.208625 4.476496 3.523461 4.156125 2.862982 3.587458 2.769288 5.698694 3.552021 2.930769 1.104660 3.758086 6.347703 4.821260 5.051168 3.768738 4.355394 4.042690 3.188021 4.446385 3.839046 2.870896 5.613549 6.531271 3.810692 2.272818 0.000000 4.326744 6.397515 2.233146 3.244060 2.872221 2.862949 2.805464 2.788841 3.525711 4.668267 3.989288 4.203363 1.104437 4.726528 5.177371 5.119297 3.584309 3.195911 3.895986 2.480802 2.208508 3.793996 4.362057 3.691796 4.909100 5.462162 5.185530 3.843911 1.779589 0.000000 4.693275 6.856138 2.201541 4.363043 2.758521 3.445799 3.517233 4.090435 2.793683 5.523330 4.530851 3.719334 1.106602 4.748678 5.730778 5.935980 4.924569 2.512666 3.747314 3.135804 3.824124 5.149581 3.677583 2.432403 5.562521 6.494914 4.442634 3.449191 1.790104 1.783742 0.000000 6.482305 7.187312 3.597998 5.419742 4.507768 5.610480 3.168635 4.552027 2.873372 5.444564 2.163260 2.183499 4.809765 1.112037 6.350451 2.900723 6.453329 5.166877 4.116894 6.395042 5.248531 4.732953 2.627195 3.840173 4.528577 6.104869 2.447024 3.087189 4.708349 5.552855 5.452475 0.000000 7.360171 8.318524 3.966018 5.860093 5.277315 6.219516 3.332853 4.613366 3.475921 6.236094 2.155863 2.189448 4.709810 1.109509 7.336722 2.632911 6.750003 5.958594 5.213735 6.814076 5.008524 4.694484 3.767211 4.347226 5.496758 6.808335 2.591574 2.456072 4.235795 5.375197 5.494330 1.767935 0.000000 6.799062 7.089708 4.652636 5.069459 5.463802 5.950446 3.359759 4.016424 4.764136 4.947612 2.163955 4.181766 5.745927 2.665741 6.282643 1.107588 5.871423 6.441380 5.119198 6.774430 4.769977 3.552804 4.669191 5.857958 4.146912 5.152397 4.799886 4.652939 5.652034 6.057543 6.691182 2.619707 2.670391 0.000000 7.119579 7.802617 4.579682 5.029283 5.681578 5.999893 3.197705 3.627555 4.955401 5.391804 2.180819 4.204898 5.228457 2.929108 6.819203 1.108837 5.641084 6.648115 5.681408 6.592962 3.996975 3.118405 5.248216 5.964808 4.880227 5.581168 4.990743 4.237754 4.912418 5.382839 6.280414 3.494975 2.621784 1.774509 0.000000 5.880195 6.237825 4.307331 3.803661 4.959374 4.996773 2.777952 2.733419 4.991551 3.850313 2.213222 4.760422 5.217637 3.504537 5.343331 1.101838 4.400416 6.037970 4.812868 5.736117 3.458396 1.955866 5.060063 6.058311 3.381567 3.885600 5.648499 5.029172 5.275807 5.208136 6.250455 3.797584 3.720233 1.782070 1.785084 0.000000 C14H20O2 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 0 200.14859999999993 AuxInfo=1/0/N:16,13,12,14,9,8,10,5,11,4,7,6,15,3,2,1/CRV:9.3,11.3,13.3,15.1/rA:36OO1CCCCC3CCCC3CCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s4s5;s3;s4s7;s3;s4;s7;s9;s3;s11s12;s1s2s10;s11;s4;s5;s5;s6;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s13;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9066873 0.3688979 0.3211497 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= 9316 NPrTT= 46756 LenC2= 8788 LenP2D= 29635. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 9.65D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 198 198 198 198 198 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -694.645716337712 -694.637284233346 0.008432104366 -694.863147416672 -0.225863183325 -694.094184771913 0.768962644759 -694.952085848422 -0.857901076509 -695.017298196184 -0.065212347762 -695.020404308557 -0.003106112373 -695.020669138594 -0.000264830037 -695.020696867393 -0.000027728799 -695.020700489860 -0.000003622467 -695.020912007873 -0.000211518013 -695.020912332032 -0.000000324158 -695.020912217385 0.000000114646 -695.020912404149 -0.000000186764 -695.020912422412 -0.000000018262 -695.020912423275 -0.000000000864 -695.020912423329 -0.000000000054 -695.020912423365 -0.000000000035 -695.020912423359 0.000000000006 -695.020912423 19 6.914567898129e+02 -3.962621373549e+03 1.403572390754e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216608. IVT= 141358 IEndB= 141358 NGot= 402653184 MDV= 200496777 LenX= 200496777 LenY= 200456336 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206085736. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 8.40D-15 1.00D-09 XBig12= 1.91D+02 6.69D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 8.40D-15 1.00D-09 XBig12= 5.18D+01 2.16D+00. 108 vectors produced by pass 2 Test12= 8.40D-15 1.00D-09 XBig12= 1.40D-01 3.70D-02. 108 vectors produced by pass 3 Test12= 8.40D-15 1.00D-09 XBig12= 5.17D-05 8.02D-04. 54 vectors produced by pass 4 Test12= 8.40D-15 1.00D-09 XBig12= 4.16D-09 5.44D-06. 3 vectors produced by pass 5 Test12= 8.40D-15 1.00D-09 XBig12= 3.85D-13 4.21D-08. 1 vectors produced by pass 6 Test12= 8.40D-15 1.00D-09 XBig12= 3.68D-16 1.04D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 490 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 171.823 3.808 147.455 -2.328 -4.881 124.522 270.923 14.083 252.291 -0.023 -23.134 225.928 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2585.900S 2018-03-25T17:12:19.000+02:00 -18.79488 -18.75306 -10.02121 -9.96305 -9.92444 -9.92355 -9.91740 -9.91068 -9.90835 -9.90521 -9.90206 -9.89966 -9.89624 -9.89484 -9.89480 -9.89101 -0.99522 -0.93153 -0.78696 -0.74725 -0.72411 -0.69656 -0.67315 -0.65679 -0.62162 -0.61455 -0.57994 -0.55477 -0.52651 -0.50895 -0.48976 -0.46527 -0.44411 -0.43767 -0.42723 -0.41462 -0.39805 -0.39120 -0.38579 -0.38207 -0.37353 -0.37093 -0.36125 -0.35775 -0.35089 -0.34300 -0.34129 -0.33403 -0.31645 -0.31601 -0.31265 -0.30765 -0.29979 -0.29256 -0.28413 -0.26994 -0.25979 -0.23969 -0.21813 -0.20175 -0.04071 -0.01584 0.04013 0.06960 0.07363 0.07808 0.08918 0.09648 0.10214 0.10558 0.11206 0.11878 0.12193 0.12640 0.12866 0.13310 0.13869 0.14748 0.15551 0.16048 0.16154 0.16353 0.16865 0.17475 0.18041 0.18597 0.19680 0.19837 0.20411 0.20617 0.21248 0.21562 0.22058 0.23315 0.24156 0.24673 0.25331 0.25496 0.26199 0.27667 0.28406 0.29315 0.30196 0.30379 0.31398 0.32496 0.33175 0.34207 0.34256 0.35354 0.36398 0.37599 0.37992 0.38663 0.39225 0.39900 0.40399 0.41370 0.43348 0.43946 0.44322 0.45878 0.46170 0.47236 0.48203 0.49182 0.50378 0.51516 0.52062 0.53308 0.53454 0.55558 0.57864 0.59420 0.59672 0.62450 0.63680 0.65463 0.67289 0.71145 0.72505 0.77343 0.78926 0.81664 0.82431 0.84718 0.86530 0.87393 0.90444 0.90809 0.92816 0.93311 0.96320 0.97420 0.97948 0.99640 1.01180 1.02398 1.04518 1.05732 1.07773 1.08957 1.09392 1.11563 1.12623 1.13769 1.14339 1.14458 1.16442 1.17706 1.20601 1.20772 1.23599 1.24244 1.29030 1.30584 1.32582 1.35754 1.39827 1.45475 1.49140 1.50542 1.66373 1.75293 22.38431 22.43370 22.52843 22.57445 22.58713 22.60743 22.62773 22.64490 22.65829 22.67032 22.68243 22.68876 22.73765 22.80361 41.51570 41.55188 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.215803 -0.200249 0.289744 -0.120989 -0.532039 -0.118394 0.283564 -0.651956 -0.462998 -0.600699 0.159534 -0.453875 -0.792094 -0.496315 0.172008 -0.821380 0.249287 0.239074 0.231638 0.257970 0.225379 0.222496 0.201964 0.208870 0.262322 0.264710 0.208915 0.207076 0.228906 0.220439 0.220226 0.216365 0.215644 0.228005 0.231536 0.221119 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 16 O O C C C C C C C C C C C C C C -0.215803 -0.200249 0.289744 0.128297 -0.061327 0.139577 0.283564 -0.204081 -0.052165 -0.073667 0.159534 -0.037883 -0.122525 -0.064306 0.172008 -0.140720 0.00000 2.19713689e+00 3.19551637e-01 9.74172506e-01 1.71822609e+02 3.80769352e+00 1.47454520e+02 -2.32787500e+00 -4.88131162e+00 1.24522265e+02 -8.7301 -7.7449 -0.0006 0.0003 0.0007 14.8851 51.1111 65.5886 108.3203 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 50.9483 65.5372 108.3157 124.7072 135.8935 158.1554 197.1917 224.2556 241.7085 275.4765 304.1445 309.9502 362.1399 374.8424 388.1542 398.7425 417.4953 456.8164 473.0742 506.9574 522.9317 542.5412 588.5649 604.6530 619.0451 682.3227 696.8928 786.6230 791.3012 818.6911 847.3648 854.3998 877.7127 885.6388 923.7232 934.0334 946.6873 963.0988 982.2177 992.8591 1010.4343 1031.4536 1039.3914 1060.4250 1074.4338 1084.8640 1116.1743 1130.7283 1135.4346 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