Gaussian 09 GINC-KIMIK2032 CBGUSER 000246616 EM64L-G09RevD.01 29-Jan-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 252.18009999999987 0 1 AuxInfo=1/0/N:14,13,20,17,18,15,16,11,10,7,6,5,4,8,12,9,19,1,3,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1/rA:36O1OO1C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s5;;s1s4s8;s4;s6s10;s8;s5;s6;s8;s12;s15;s16s17;s2s3s12;s2;s7;s10;s11;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7071.inp" -scrdir="/scratch/" chk=000246616.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000246616 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 16 12 12 12 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 15.9949146 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 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 0 0 0 0 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 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 2 2 3 4 4 4 5 5 5 6 6 7 8 8 8 10 10 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 20 20 20 9 19 20 19 7 9 10 6 7 13 11 14 21 9 12 15 11 22 23 16 19 24 25 26 27 28 29 17 30 18 31 18 32 33 34 35 36 1.2106 1.3827 1.453 1.2073 1.4028 1.489 1.4014 1.416 1.3985 1.4951 1.4016 1.4939 1.0911 1.5126 1.4036 1.4003 1.3961 1.0935 1.0892 1.4034 1.488 1.0979 1.0994 1.0994 1.0999 1.0997 1.0981 1.3981 1.0918 1.3969 1.0931 1.3984 1.0904 1.0896 1.0951 1.0945 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 7 7 9 6 6 7 5 5 11 4 4 5 9 9 12 1 1 4 4 4 11 6 6 10 8 8 16 5 5 5 24 24 25 6 6 6 27 27 28 8 8 17 12 12 18 15 15 18 16 16 17 2 2 3 2 2 2 34 34 35 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 20 9 10 10 7 13 13 11 14 14 5 21 21 12 15 15 4 8 8 11 22 22 10 23 23 16 19 19 24 25 26 25 26 26 27 28 29 28 29 29 17 30 30 18 31 31 18 32 32 17 33 33 3 12 12 34 35 36 35 36 36 116.1885 121.7654 119.8249 118.405 119.4885 120.8166 119.6949 119.5187 120.7465 119.7348 120.5944 119.8001 119.6051 122.5271 117.8028 119.6657 122.9911 120.2653 116.7066 119.897 119.5085 120.5942 120.6751 119.9378 119.3871 119.9778 120.7727 119.2351 112.6524 111.3026 111.2644 106.9187 107.0071 107.406 111.2537 111.3038 112.7465 107.2304 106.9961 107.011 120.1958 119.681 120.1186 120.063 119.4752 120.4614 120.1341 119.8203 120.045 119.9598 119.9193 120.1205 121.3554 109.1264 129.5141 109.6638 109.4578 102.5474 110.6236 112.0703 112.1614 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 19 19 19 9 9 10 10 7 7 10 10 7 7 9 9 7 7 13 13 6 6 13 13 6 6 6 7 7 7 5 5 14 14 5 5 5 11 11 11 12 12 15 15 9 9 15 15 9 9 12 12 4 4 22 22 8 8 19 19 8 8 16 16 8 8 30 30 12 12 31 31 15 15 32 32 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 19 19 20 20 20 7 7 7 7 9 9 9 9 10 10 10 10 6 6 6 6 7 7 7 7 13 13 13 13 13 13 11 11 11 11 14 14 14 14 14 14 9 9 9 9 12 12 12 12 15 15 15 15 11 11 11 11 16 16 16 16 19 19 19 19 17 17 17 17 18 18 18 18 18 18 18 18 3 12 34 35 36 5 21 5 21 1 8 1 8 11 22 11 22 11 14 11 14 4 21 4 21 24 25 26 24 25 26 10 23 10 23 27 28 29 27 28 29 1 4 1 4 16 19 16 19 17 30 17 30 6 23 6 23 18 31 18 31 2 3 2 3 18 32 18 32 17 33 17 33 16 33 16 33 0.0485 179.3872 58.0552 -63.4745 177.2845 -179.0658 0.6986 0.1337 179.8981 155.4121 -22.3786 -23.7984 158.4109 0.2249 -179.9612 179.4512 -0.7349 0.1935 -179.8535 -179.8546 0.0984 -0.3419 179.8933 179.7057 -0.0592 -179.3379 -59.2585 60.4961 0.6139 120.6933 -119.552 0.1636 -179.8697 -179.7899 0.1768 -59.9273 59.5987 179.8631 120.0256 -120.4484 -0.184 116.4049 -65.7405 -62.8289 115.0256 -179.9235 -1.3175 -0.7035 177.9025 179.8666 0.6411 0.61 -178.6155 -0.3738 179.6593 179.8144 -0.1525 0.307 -179.4411 -178.3204 1.9314 148.1983 -32.5338 -33.1854 146.0825 -0.1181 -179.8359 179.1039 -0.6139 0.1869 179.9538 179.9325 -0.3006 -0.2822 179.9514 179.435 -0.3314 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 185 216 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= 11628 NPrTT= 59808 LenC2= 10510 LenP2D= 33966. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.11D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00105 0.00680 0.00834 0.00847 0.00978 0.01107 0.01502 0.01543 0.01583 0.01711 0.01777 0.01923 0.01970 0.02040 0.02065 0.02082 0.02090 0.02094 0.02099 0.02104 0.02112 0.02116 0.02118 0.02137 0.03259 0.04428 0.06042 0.07167 0.07171 0.07185 0.07228 0.10176 0.10628 0.15542 0.15749 0.15969 0.15998 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16019 0.16025 0.16040 0.16062 0.16066 0.16266 0.20741 0.21984 0.22244 0.22474 0.22902 0.23551 0.24518 0.24613 0.24793 0.25000 0.25014 0.25155 0.25373 0.26574 0.27125 0.29575 0.32401 0.32918 0.33062 0.33696 0.33722 0.33757 0.33796 0.33904 0.33980 0.34254 0.34295 0.34314 0.34402 0.34452 0.34538 0.34613 0.34777 0.34862 0.34871 0.34959 0.35450 0.38285 0.40905 0.41520 0.41614 0.42685 0.44410 0.44899 0.45302 0.45511 0.45885 0.45963 0.46215 0.47206 0.47903 0.80282 1.01807 RFO step: Lambda=-2.39025802D-08. 1 2 0.00060566 0.00000023 0.00000015 0.00000013 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 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 2.39568 2.64665 2.79997 2.37189 2.68168 2.82563 2.67964 2.70174 2.67123 2.86919 2.68302 2.86637 2.07210 2.87617 2.69552 2.67673 2.65668 2.06846 2.07214 2.68310 2.81997 2.08457 2.09231 2.09234 2.09251 2.09248 2.08409 2.66782 2.06885 2.66264 2.06592 2.67315 2.07009 2.06951 2.08419 2.08443 2.07670 2.00883 2.13434 2.07605 2.07231 2.07794 2.10630 2.09894 2.07690 2.10703 2.09925 2.12341 2.08609 2.07359 2.17283 2.03619 2.07407 2.12557 2.06953 2.08306 2.09162 2.06914 2.12241 2.12040 2.07485 2.08793 2.09312 2.08904 2.09865 1.94146 1.94774 1.94873 1.88057 1.88056 1.86088 1.94634 1.94583 1.94270 1.85928 1.88311 1.88285 2.11145 2.07214 2.09960 2.10412 2.06952 2.10943 2.09422 2.09073 2.09823 2.08895 2.09476 2.09935 2.13538 1.95670 2.19098 1.92301 1.92481 1.82883 1.90293 1.94185 1.94175 -0.01383 3.11114 1.05000 -1.05156 3.14041 -3.11109 0.01565 -0.00364 3.12310 2.86739 -0.16512 -0.24013 3.01055 0.00913 -3.13877 3.11780 -0.03010 0.00657 -3.13704 -3.13399 0.00559 -0.00424 -3.13108 3.13633 0.00949 -3.13901 -1.03814 1.04265 0.00363 2.10450 -2.09790 -0.00111 -3.14015 -3.14069 0.00345 -1.03239 1.04347 -3.13639 2.10717 -2.10016 0.00316 2.06060 -1.18657 -1.06554 1.97048 3.13018 -0.08521 -0.02718 3.04061 -3.12671 0.01618 0.02942 -3.11087 -0.00685 3.13217 3.14125 -0.00292 0.00481 3.13064 -3.06257 0.06326 2.95988 -0.19897 -0.25575 2.86858 -0.00903 3.13631 3.13124 -0.00660 0.01591 3.14062 -3.10956 0.01515 -0.01389 -3.13855 3.12394 -0.00072 0.00004 0.00001 0.00001 -0.00006 0.00000 -0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00003 0.00003 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00008 0.00001 0.00004 -0.00001 -0.00005 -0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00004 0.00002 -0.00007 -0.00001 0.00000 -0.00001 0.00000 -0.00006 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00003 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0.00009 0.00010 -0.00006 0.00001 -0.00016 -0.00009 0.00014 0.00018 0.00023 0.00027 0.00002 0.00007 -0.00001 0.00004 -0.00004 -0.00001 -0.00011 -0.00008 0.00006 0.00003 0.00001 -0.00002 2.39575 2.64671 2.80002 2.37186 2.68167 2.82549 2.67966 2.70171 2.67122 2.86919 2.68302 2.86637 2.07210 2.87610 2.69556 2.67668 2.65665 2.06846 2.07213 2.68313 2.81993 2.08456 2.09229 2.09232 2.09250 2.09246 2.08407 2.66782 2.06884 2.66265 2.06590 2.67310 2.07008 2.06951 2.08416 2.08442 2.07669 2.00883 2.13433 2.07603 2.07234 2.07794 2.10630 2.09894 2.07691 2.10705 2.09923 2.12342 2.08606 2.07361 2.17270 2.03631 2.07407 2.12559 2.06934 2.08323 2.09163 2.06909 2.12245 2.12040 2.07485 2.08793 2.09307 2.08909 2.09865 1.94147 1.94771 1.94874 1.88056 1.88055 1.86091 1.94634 1.94582 1.94271 1.85931 1.88310 1.88284 2.11147 2.07218 2.09954 2.10415 2.06953 2.10940 2.09422 2.09069 2.09827 2.08894 2.09475 2.09937 2.13523 1.95678 2.19105 1.92303 1.92475 1.82880 1.90295 1.94190 1.94176 -0.01378 3.11123 1.04910 -1.05246 3.13955 -3.11126 0.01549 -0.00365 3.12311 2.86809 -0.16435 -0.23960 3.01115 0.00907 -3.13883 3.11790 -0.03000 0.00654 -3.13704 -3.13408 0.00553 -0.00419 -3.13104 3.13644 0.00958 -3.13919 -1.03835 1.04245 0.00338 2.10423 -2.09816 -0.00115 -3.14020 -3.14076 0.00337 -1.03233 1.04355 -3.13633 2.10725 -2.10005 0.00325 2.05978 -1.18744 -1.06609 1.96988 3.13059 -0.08471 -0.02705 3.04084 -3.12708 0.01585 0.02930 -3.11095 -0.00676 3.13227 3.14133 -0.00282 0.00475 3.13065 -3.06273 0.06317 2.96002 -0.19880 -0.25552 2.86885 -0.00901 3.13639 3.13123 -0.00656 0.01587 3.14061 -3.10967 0.01507 -0.01383 -3.13852 3.12395 -0.00075 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000009 0.002257 0.000606 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.903286e-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 2 2 3 4 4 4 5 5 5 6 6 7 8 8 8 10 10 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 20 20 20 9 19 20 19 7 9 10 6 7 13 11 14 21 9 12 15 11 22 23 16 19 24 25 26 27 28 29 17 30 18 31 18 32 33 34 35 36 1.2677 1.4005 1.4817 1.2552 1.4191 1.4953 1.418 1.4297 1.4136 1.5183 1.4198 1.5168 1.0965 1.522 1.4264 1.4165 1.4059 1.0946 1.0965 1.4198 1.4923 1.1031 1.1072 1.1072 1.1073 1.1073 1.1029 1.4117 1.0948 1.409 1.0932 1.4146 1.0954 1.0951 1.1029 1.103 1.0989 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 7 7 9 6 6 7 5 5 11 4 4 5 9 9 12 1 1 4 4 4 11 6 6 10 8 8 16 5 5 5 24 24 25 6 6 6 27 27 28 8 8 17 12 12 18 15 15 18 16 16 17 2 2 3 2 2 2 34 34 35 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 20 9 10 10 7 13 13 11 14 14 5 21 21 12 15 15 4 8 8 11 22 22 10 23 23 16 19 19 24 25 26 25 26 26 27 28 29 28 29 29 17 30 30 18 31 31 18 32 32 17 33 33 3 12 12 34 35 36 35 36 36 115.0975 122.2884 118.9488 118.7346 119.0573 120.6821 120.2605 118.9976 120.7239 120.2784 121.6627 119.5241 118.8079 124.494 116.6649 118.8353 121.786 118.5756 119.3507 119.8408 118.5528 121.6054 121.4902 118.8799 119.6298 119.9269 119.693 120.244 111.2373 111.5975 111.6542 107.7487 107.7481 106.6208 111.517 111.4879 111.3086 106.5291 107.8944 107.8793 120.977 118.725 120.298 120.5572 118.5749 120.8616 119.9898 119.79 120.2199 119.688 120.0208 120.2841 122.348 112.1105 125.5339 110.1803 110.2835 104.7845 109.0299 111.2599 111.2543 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 19 19 19 9 9 10 10 7 7 10 10 7 7 9 9 7 7 13 13 6 6 13 13 6 6 6 7 7 7 5 5 14 14 5 5 5 11 11 11 12 12 15 15 9 9 15 15 9 9 12 12 4 4 22 22 8 8 19 19 8 8 16 16 8 8 30 30 12 12 31 31 15 15 32 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 19 19 20 20 20 7 7 7 7 9 9 9 9 10 10 10 10 6 6 6 6 7 7 7 7 13 13 13 13 13 13 11 11 11 11 14 14 14 14 14 14 9 9 9 9 12 12 12 12 15 15 15 15 11 11 11 11 16 16 16 16 19 19 19 19 17 17 17 17 18 18 18 18 18 18 18 3 12 34 35 36 5 21 5 21 1 8 1 8 11 22 11 22 11 14 11 14 4 21 4 21 24 25 26 24 25 26 10 23 10 23 27 28 29 27 28 29 1 4 1 4 16 19 16 19 17 30 17 30 6 23 6 23 18 31 18 31 2 3 2 3 18 32 18 32 17 33 17 33 16 33 16 -0.7925 178.255 60.1605 -60.2498 179.932 -178.2521 0.8965 -0.2084 178.9403 164.2894 -9.4605 -13.7583 172.4918 0.5231 -179.8384 178.6371 -1.7244 0.3766 -179.7389 -179.5644 0.32 -0.243 -179.3975 179.6983 0.5437 -179.8519 -59.4808 59.7393 0.2078 120.5788 -120.2011 -0.0635 -179.9171 -179.9485 0.1979 -59.1513 59.7867 -179.7019 120.7317 -120.3303 0.1811 118.0636 -67.9853 -61.0507 112.9004 179.3461 -4.8824 -1.5574 174.2142 -179.1474 0.9272 1.6859 -178.2395 -0.3925 179.46 179.9802 -0.1673 0.2754 179.3725 -175.4726 3.6245 169.5886 -11.4002 -14.6535 164.3578 -0.5173 179.6975 179.4069 -0.3782 0.9116 179.9442 -178.1647 0.868 -0.7957 -179.8257 178.9885 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 252.18009999999987 AuxInfo=1/0/N:14,13,20,17,18,15,16,11,10,7,6,5,4,8,12,9,19,1,3,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1/rA:36O1OO1C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s5;;s1s4s8;s4;s6s10;s8;s5;s6;s8;s12;s15;s16s17;s2s3s12;s2;s7;s10;s11;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.156826 0.000000 3.527239 2.259770 0.000000 2.376077 4.224535 3.146166 0.000000 4.783282 4.813888 4.650617 2.433305 0.000000 5.042425 5.525350 4.938688 2.809652 1.415957 0.000000 3.604052 4.105139 3.789635 1.402845 1.398541 2.431136 0.000000 2.366277 3.593084 3.045398 2.555274 4.339252 5.181059 2.953013 0.000000 1.210605 4.219447 2.947465 1.489000 3.808014 4.298171 2.526736 1.512580 0.000000 2.860656 5.017073 3.560123 1.401398 2.811655 2.431042 2.426400 3.805589 2.483206 0.000000 4.242793 5.603937 4.453399 2.421409 2.434148 1.401601 2.794969 4.953582 3.771143 1.396055 0.000000 3.445866 2.339747 2.440864 3.240244 4.634546 5.516626 3.400028 1.403594 2.557556 4.403764 5.407896 0.000000 6.086105 5.337838 5.725980 3.797649 1.495096 2.531656 2.502572 5.239879 5.028527 4.306682 3.810433 5.377043 0.000000 6.506288 6.615982 6.205892 4.303442 2.529705 1.493873 3.805570 6.642187 5.791735 3.793297 2.504625 6.893786 2.945613 0.000000 3.024938 4.717147 4.415043 3.568522 5.148680 6.114799 3.776672 1.400324 2.494934 4.849615 5.977654 2.424164 5.862614 7.549965 0.000000 4.658635 2.725242 3.593470 4.541680 5.630194 6.667467 4.457304 2.430633 3.836694 5.769518 6.712715 1.403374 6.094504 7.978844 2.797924 0.000000 4.352464 4.916672 5.138000 4.777704 6.057896 7.166876 4.748272 2.425918 3.791402 6.112271 7.175513 2.798267 6.525472 8.548910 1.398127 2.420316 0.000000 5.023176 4.094976 4.808703 5.174312 6.267436 7.408486 5.034040 2.804481 4.316187 6.499746 7.493261 2.425857 6.629311 8.740550 2.423527 1.396874 1.398433 0.000000 3.816958 1.382699 1.207267 3.248512 4.491503 5.111398 3.521163 2.514266 2.978382 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13246 0.85919 0.97498 0.85057 1.32848 0.98620 1.08599 0.40910 0.33130 0.19702 1.13235 0.85932 0.94842 0.88173 1.24651 1.01449 1.17899 0.46063 0.18962 0.36133 1.13245 0.85919 0.97282 0.84872 1.03375 1.25907 1.11775 0.32670 0.38377 0.26048 1.17431 0.81383 0.75463 0.41991 0.88921 0.81517 0.92733 -0.02484 0.15355 -0.30474 1.17435 0.81387 0.75517 0.37921 0.90153 0.79696 0.90460 -0.10608 0.13674 -0.10860 1.17438 0.81387 0.75864 0.39217 0.88217 0.78214 0.92697 -0.07948 0.13307 -0.12560 1.17434 0.81380 0.75093 0.58050 0.91271 0.79074 0.92938 0.17287 0.25067 0.20230 1.17432 0.81370 0.75629 0.43386 0.87135 0.92803 0.81858 0.03146 -0.12088 0.06506 1.17450 0.81363 0.78896 0.37032 0.92415 0.72147 0.86943 0.12093 0.18065 0.09079 1.17436 0.81396 0.75399 0.55771 0.89048 0.77437 0.95704 0.08969 0.18081 0.19898 1.17436 0.81398 0.75194 0.54298 0.90897 0.79824 0.92396 0.19875 0.24795 0.07633 1.17428 0.81375 0.75259 0.45639 0.88715 0.89536 0.85209 -0.01156 -0.05158 0.09059 1.17415 0.81428 0.72352 0.72739 0.93837 0.92729 0.88581 0.24841 0.22893 0.16262 1.17415 0.81427 0.72368 0.72705 0.89490 0.92052 0.93599 0.17344 0.21861 0.23948 1.17436 0.81399 0.75421 0.53704 0.86446 0.93744 0.82666 0.12471 0.14690 0.19446 1.17437 0.81394 0.75460 0.55574 0.86390 0.95165 0.80497 0.13388 0.11177 0.17937 1.17440 0.81410 0.75728 0.52143 0.85855 0.94440 0.81313 0.08743 0.11848 0.14577 1.17438 0.81411 0.75509 0.52881 0.87847 0.91904 0.82619 0.17855 -0.04281 0.19891 1.17450 0.81366 0.79922 0.27418 0.77639 0.90001 0.81715 0.17028 0.09797 0.08037 1.17433 0.81431 0.75398 0.66223 0.96383 0.70027 0.98526 0.18805 0.06677 0.19691 0.51807 0.21890 0.51261 0.21681 0.51987 0.23893 0.51397 0.24775 0.51116 0.26281 0.51094 0.26107 0.51012 0.26014 0.51043 0.26217 0.51363 0.24948 0.51539 0.21874 0.51269 0.21849 0.51771 0.24346 0.51785 0.24450 0.51281 0.24352 0.51382 0.24555 0.51560 0.25381 -0.8099 1.1978 5.1480 5.3472 -98.7036 -104.6190 -123.7269 -4.5722 4.1548 -1.9501 10.3129 4.3975 -14.7104 -4.5722 4.1548 -1.9501 10.9701 28.8669 10.7501 39.9158 10.5554 18.7023 -8.9168 18.6727 16.3771 -1.3666 -4107.9060 -1536.7902 -1287.1185 162.8826 112.4635 241.9905 -41.7242 61.8503 -119.9499 -961.0500 -883.5834 -524.2879 -77.6403 32.0588 79.0231 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 0 252.18009999999987 AuxInfo=1/0/N:14,13,20,17,18,15,16,11,10,7,6,5,4,8,12,9,19,1,3,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1/rA:36O1OO1C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s5;;s1s4s8;s4;s6s10;s8;s5;s6;s8;s12;s15;s16s17;s2s3s12;s2;s7;s10;s11;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.301997 0.000000 3.474228 2.327678 0.000000 2.416602 4.645965 3.014960 0.000000 4.877092 5.362845 4.451727 2.473431 0.000000 5.111242 6.251034 4.932801 2.853151 1.429697 0.000000 3.690806 4.483911 3.491937 1.419084 1.413556 2.450565 0.000000 2.401977 3.716549 2.944886 2.604471 4.421410 5.284436 3.009211 0.000000 1.267740 4.400996 2.797222 1.495258 3.853077 4.347802 2.552753 1.522004 0.000000 2.863034 5.647540 3.693363 1.418004 2.847691 2.465256 2.443874 3.888515 2.507029 0.000000 4.262001 6.355009 4.590458 2.443577 2.455178 1.419791 2.804535 5.045994 3.801062 1.405854 0.000000 3.531891 2.400354 2.445280 3.363371 4.742738 5.726930 3.443040 1.426406 2.609615 4.645430 5.662729 0.000000 6.215581 5.801114 5.450358 3.859289 1.518310 2.562154 2.542932 5.330123 5.094387 4.365920 3.854595 5.430382 0.000000 6.594687 7.421751 6.249640 4.369866 2.561377 1.516819 3.848150 6.770936 5.864296 3.848869 2.547197 7.136189 2.979408 0.000000 3.019522 4.845475 4.345371 3.597269 5.259069 6.182842 3.890497 1.416466 2.501570 4.841229 5.985145 2.447431 6.029757 7.640616 0.000000 4.737577 2.754351 3.685912 4.669909 5.764316 6.898198 4.529010 2.464012 3.892927 6.008172 6.976812 1.419836 6.177659 8.249006 2.818127 0.000000 4.368248 5.028639 5.143342 4.837818 6.191839 7.275915 4.874671 2.461273 3.820234 6.156369 7.235663 2.831532 6.706800 8.683322 1.411748 2.441442 0.000000 5.079516 4.161990 4.880355 5.277266 6.410040 7.588992 5.141361 2.847901 4.367329 6.652238 7.667131 2.456709 6.768979 8.954875 2.447537 1.409011 1.414570 0.000000 3.904876 1.400545 1.255150 3.419303 4.629161 5.428302 3.549583 2.523942 3.029785 4.441891 5.328090 1.492265 5.375360 6.752028 3.812636 2.525307 4.321036 3.819956 0.000000 6.127848 1.481681 2.715269 5.357064 5.874273 6.540589 5.245464 4.947742 5.321801 6.082907 6.619055 3.759238 6.307968 7.546177 6.189500 4.226465 6.480669 5.634859 2.432551 0.000000 4.016396 4.069028 3.616965 2.179384 2.166622 3.440431 1.096506 2.633293 2.775579 3.437671 3.900981 2.876904 2.729695 4.725111 3.363600 3.718452 4.105007 4.252416 3.283614 5.055324 0.000000 2.531547 6.103296 3.934238 2.166235 3.942111 3.463615 3.429414 4.191007 2.683126 1.094581 2.188018 5.035687 5.460244 4.734229 5.091306 6.424591 6.464018 7.035853 4.821380 6.492073 4.332930 0.000000 4.924947 7.250760 5.368098 3.436186 3.445216 2.173021 3.901051 6.014743 4.674486 2.168659 1.096531 6.652464 4.732097 2.736614 6.944363 7.998359 8.237002 8.702516 6.231692 7.377498 4.997501 2.521693 0.000000 6.251429 5.365495 5.385621 4.055272 2.176119 3.479413 2.637286 4.963422 5.047742 4.868397 4.631196 4.935031 1.103109 4.071497 5.547748 5.470315 6.026223 5.984951 5.058051 6.047618 2.357026 5.937842 5.600893 0.000000 6.911105 5.869035 5.655115 4.518961 2.183740 2.887408 3.284728 6.035347 5.789409 4.889787 4.224629 5.939967 1.107202 2.941468 6.871904 6.678620 7.514994 7.422095 5.636000 6.135861 3.509431 5.966922 4.984689 1.785328 0.000000 6.821108 6.874168 6.451988 4.515610 2.184460 2.889998 3.283179 6.072962 5.773715 4.884351 4.222734 6.328992 1.107219 2.950046 6.609057 7.040789 7.290004 7.484616 6.396450 7.414149 3.501574 5.960366 4.984495 1.785334 1.775709 0.000000 7.117118 8.071872 7.031416 4.891371 2.883360 2.181501 4.214552 7.177545 6.359145 4.507266 3.289194 7.616834 2.935723 1.107310 7.885619 8.637508 8.870200 9.210778 7.407919 8.322423 4.971558 5.418292 3.515694 4.001574 3.050449 2.495351 0.000000 7.193916 7.232662 6.302096 4.888579 2.887090 2.181122 4.214462 7.139829 6.365886 4.505551 3.286544 7.292250 2.948328 1.107290 8.101399 8.341529 9.051375 9.156488 6.757713 7.205052 4.976886 5.415850 3.509983 4.011161 2.499331 3.077488 1.774794 0.000000 6.891896 8.123367 6.729282 4.871353 3.479034 2.175500 4.625949 7.404695 6.332289 4.045440 2.640932 7.842515 4.071461 1.102850 8.299147 9.038389 9.431188 9.763343 7.386820 8.149345 5.595108 4.740090 2.364358 5.155533 4.007528 4.012081 1.786861 1.786675 0.000000 2.856365 5.823111 5.016298 3.711719 5.463273 6.239176 4.168165 2.166913 2.656028 4.773143 5.926115 3.435278 6.329101 7.680263 1.094787 3.912812 2.179692 3.441744 4.685378 7.105549 3.831167 4.917933 6.810453 5.959734 7.255534 6.769024 7.858390 8.274582 8.260796 0.000000 5.632460 2.366742 3.953440 5.425276 6.298215 7.445540 5.182499 3.445167 4.772040 6.718441 7.603157 2.167019 6.574566 8.719781 3.911021 1.093236 3.439071 2.181926 2.715303 3.748553 4.371293 7.162515 8.613021 5.830281 6.923452 7.500793 9.150209 8.680757 9.531601 5.005563 0.000000 5.086231 6.096225 6.217199 5.688624 6.985346 8.064564 5.716715 3.449222 4.676287 6.962268 8.029709 3.926927 7.438879 9.444021 2.174784 3.436130 1.095443 2.181943 5.415944 7.556562 4.949265 7.236728 9.012928 6.731758 8.309447 7.910514 9.539864 9.868557 10.191472 2.508319 4.349737 0.000000 6.150397 4.793631 5.826961 6.345414 7.326454 8.561928 6.117668 3.943038 5.462216 7.731012 8.712557 3.447967 7.537532 9.884205 3.441550 2.174551 2.182378 1.095139 4.697317 6.233100 5.165249 8.130327 9.759851 6.664972 8.158480 8.226765 10.097151 10.038722 10.732933 4.349681 2.517776 2.518194 0.000000 6.109420 2.130555 2.689237 4.985947 5.197253 5.744550 4.790592 5.122912 5.249549 5.557230 5.896880 4.112202 5.620860 6.632816 6.442836 4.796186 6.895182 6.185355 2.721517 1.102906 4.767835 6.050099 6.605628 5.512269 5.333343 6.721923 7.448986 6.223868 7.210339 7.276624 4.466026 7.982427 6.868783 0.000000 6.044248 2.131950 2.701509 5.634632 6.492069 7.009975 5.786016 5.186565 5.440808 6.229505 6.874614 4.095958 7.109565 8.063794 6.447885 4.651118 6.810741 6.034068 2.723808 1.103035 5.702403 6.458095 7.543055 6.925678 6.973671 8.207177 8.911626 7.786443 8.555034 7.315700 4.236865 7.882859 6.661297 1.796224 0.000000 7.137738 2.057686 3.782756 6.320018 6.618111 7.367423 6.059146 5.758001 6.288684 7.102267 7.573373 4.457577 6.845994 8.283321 6.901512 4.623222 7.006855 5.994025 3.314288 1.098942 5.750813 7.560551 8.346307 6.489109 6.589005 7.945932 9.014325 7.843884 8.939214 7.878931 3.915856 8.046386 6.426191 1.817426 1.817472 0.000000 0.4719562 0.2357347 0.2087413 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= 229 229 229 230 230 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 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= 11628 NPrTT= 59808 LenC2= 10417 LenP2D= 33475. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.57D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 230 230 230 230 230 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -881.558029932905 -881.678024274501 -0.119994341596 -881.764144387478 -0.086120112977 -881.166398852729 0.597745534749 -881.885737953966 -0.719339101237 -881.932018714924 -0.046280760958 -881.935009344164 -0.002990629239 -881.935083832160 -0.000074487996 -881.935127180210 -0.000043348050 -881.935131623645 -0.000004443435 -881.935225879773 -0.000094256128 -881.935226006710 -0.000000126937 -881.935226101882 -0.000000095172 -881.935226226658 -0.000000124776 -881.935226247098 -0.000000020440 -881.935226247600 -0.000000000502 -881.935226247691 -0.000000000091 -881.935226247689 0.000000000002 -881.935226248 18 8.786869506965e+02 -5.056703636916e+03 1.796085971932e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 939524096 MDV= 574071313 LenX= 574071313 LenY= 574017048 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.18632977e-01 4.71262183e-01 2.02537860e+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 8 6 6 6 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 0.003735790 -0.024045321 -0.075883033 0.008176672 -0.005730785 0.017198009 -0.030392898 0.016445971 -0.062196741 0.006664673 -0.001372281 -0.005415462 0.001552624 -0.001281248 0.003328484 -0.003580840 0.001501304 0.000417044 0.004505830 -0.000516133 0.001778418 -0.005839324 -0.002559187 -0.007831053 -0.002495290 0.021253325 0.066990401 -0.003445186 0.001283621 -0.011939443 0.000976197 0.000209375 -0.007602119 -0.002747859 0.007004052 -0.000463372 -0.001507431 -0.000729805 0.009168273 -0.008576788 0.003460393 0.003752153 -0.001166792 -0.007987699 -0.004137208 0.006360770 0.007060490 0.006206552 0.003228164 -0.011474553 0.001294692 0.008555928 0.000557314 0.006490904 0.025096499 -0.020243530 0.047480145 0.001060893 0.002685398 0.004979424 0.001814477 -0.001220474 0.002181919 0.001756764 -0.000531287 -0.000553439 -0.003786806 0.002194816 -0.001720750 0.003650373 -0.001615465 -0.000239347 -0.002510631 0.004018286 0.002879852 -0.004889700 -0.001496695 0.002368678 -0.002507589 -0.002534868 0.003833140 -0.000238922 0.002732422 0.004622165 -0.000402504 0.000688801 -0.003831440 -0.001661140 -0.001139993 -0.001086632 -0.000405519 0.000331192 -0.000492734 0.001143705 -0.003225799 0.000807754 0.003163345 -0.000399736 0.002111975 -0.004633832 0.003767790 -0.001718000 0.000678623 0.006043603 -0.003794268 -0.001332274 0.006866708 0.001015061 0.075883033 0.014142066 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -881.950170901109 -881.950203493879 -0.000032592769 -881.950202445735 0.000001048144 -881.950203749288 -0.000001303553 -881.950203793779 -0.000000044491 -881.950203812718 -0.000000018939 -881.950203813170 -0.000000000451 -881.950203813219 -0.000000000049 -881.950203813259 -0.000000000040 -881.950203813 9 8.775691888937e+02 -5.000784416451e+03 1.768916752788e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 939524096 MDV= 574071313 LenX= 574071313 LenY= 574017048 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= 27028 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 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 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 V V V V V V V V V V V V V V V V V V V V V -18.811462 -18.763546 -18.746337 -10.032715 -9.985909 -9.953559 -9.938789 -9.933144 -9.925064 -9.923305 -9.922521 -9.921348 -9.920035 -9.916873 -9.911358 -9.906834 -9.903577 -9.901733 -9.897024 -9.896279 -1.011511 -0.941404 -0.932909 -0.798261 -0.784592 -0.718813 -0.712164 -0.700877 -0.692782 -0.659513 -0.639992 -0.617537 -0.590294 -0.575062 -0.546415 -0.536972 -0.518619 -0.492174 -0.475352 -0.454443 -0.430858 -0.426929 -0.425946 -0.424523 -0.408290 -0.403485 -0.393182 -0.389976 -0.382156 -0.378544 -0.369534 -0.363178 -0.358879 -0.358041 -0.345554 -0.343821 -0.343062 -0.331187 -0.325294 -0.322230 -0.307794 -0.306161 -0.297213 -0.293853 -0.261279 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0.885699 0.902351 0.914459 0.923480 0.925699 0.957052 0.977910 0.987508 0.993074 1.004687 1.009930 1.031403 1.048084 1.050782 1.061313 1.068840 1.091577 1.095370 1.114570 1.132174 1.146546 1.151757 1.167305 1.198641 1.208625 1.219717 1.228095 1.241534 1.251035 1.321619 1.360907 1.385329 1.465615 1.479452 1.683748 1.726318 1.765086 22.268856 22.404542 22.497157 22.504662 22.543883 22.566312 22.573091 22.592017 22.620074 22.639909 22.653350 22.672222 22.691176 22.696129 22.730848 22.775059 22.805265 41.510675 41.547523 41.580311 29.116032 29.116555 29.116919 15.955032 15.954890 15.958472 15.953084 15.952615 15.955653 15.954008 15.955693 15.954359 15.955574 15.955115 15.953210 15.952994 15.954395 15.954132 15.955774 15.955904 2.484561 2.610294 2.818998 1.532961 1.487968 1.601688 1.622496 1.572970 1.560577 1.669891 1.525765 1.495100 1.641554 1.551880 1.497037 1.454211 1.617433 1.537509 1.441062 1.358347 1.325964 1.249357 1.416123 1.395757 1.520019 1.689304 1.535802 0.956691 1.268727 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2.064420 2.329088 2.566992 2.478094 2.490096 2.531688 2.405283 2.379450 2.672303 2.481135 2.561996 2.662410 2.760944 2.529574 3.072269 2.650355 2.858507 2.719820 2.765341 2.913909 2.860568 2.770658 2.888918 2.930241 2.608495 2.859615 2.926421 2.663902 2.793651 2.951839 2.676345 2.774692 2.752297 2.892037 2.715938 2.590510 2.882177 2.887148 2.907668 2.742149 2.745879 2.701015 2.982386 3.007207 2.816861 2.679215 2.810057 2.982550 2.963559 5.114583 5.217109 5.359128 57.412088 57.408334 57.406837 57.393314 57.413063 57.404196 57.407399 57.403999 57.397737 57.402989 57.395493 57.394855 57.390214 57.393041 57.398525 57.385253 57.384762 105.847376 105.842119 105.840714 8.775691888937D+02 PT4403.100S 2018-01-29T18:49:56.000+01:00 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 O C C C 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 -0.155274 -0.273382 -0.194681 0.381654 0.352262 0.341673 -0.578249 0.228230 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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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81146 -18.76355 -18.74634 -10.03272 -9.98591 -9.95356 -9.93879 -9.93314 -9.92506 -9.92330 -9.92252 -9.92135 -9.92003 -9.91687 -9.91136 -9.90683 -9.90358 -9.90173 -9.89702 -9.89628 -1.01151 -0.94140 -0.93291 -0.79826 -0.78459 -0.71881 -0.71216 -0.70088 -0.69278 -0.65951 -0.63999 -0.61754 -0.59029 -0.57506 -0.54641 -0.53697 -0.51862 -0.49217 -0.47535 -0.45444 -0.43086 -0.42693 -0.42595 -0.42452 -0.40829 -0.40348 -0.39318 -0.38998 -0.38216 -0.37854 -0.36953 -0.36318 -0.35888 -0.35804 -0.34555 -0.34382 -0.34306 -0.33119 -0.32529 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13255 0.85912 0.97729 0.87462 1.32631 0.97843 1.05446 0.43112 0.35392 0.21859 1.13240 0.85929 0.95045 0.89559 1.23292 0.98808 1.19383 0.44646 0.18768 0.39948 1.13254 0.85911 0.97629 0.86985 1.03246 1.27557 1.06296 0.31157 0.41291 0.29864 1.17436 0.81387 0.75516 0.43494 0.89009 0.79739 0.92054 -0.07064 0.18972 -0.29091 1.17440 0.81390 0.75367 0.40959 0.90619 0.77733 0.89580 -0.13912 0.18261 -0.11343 1.17443 0.81390 0.75732 0.42645 0.88723 0.75839 0.91942 -0.10564 0.17626 -0.12894 1.17438 0.81382 0.75063 0.59356 0.91985 0.76882 0.92555 0.16724 0.24799 0.19523 1.17437 0.81372 0.75510 0.46387 0.86081 0.91792 0.81217 0.00740 -0.09936 0.04217 1.17460 0.81364 0.78795 0.42084 0.91528 0.69528 0.85637 0.10000 0.18189 0.07766 1.17439 0.81399 0.75437 0.56590 0.90112 0.74857 0.95838 0.07499 0.19784 0.19489 1.17439 0.81401 0.75153 0.55227 0.92063 0.77625 0.91719 0.18694 0.25362 0.07010 1.17433 0.81380 0.74972 0.49300 0.87987 0.88125 0.85129 0.00953 -0.03355 0.08269 1.17419 0.81430 0.72239 0.73605 0.93504 0.92182 0.87472 0.24905 0.22832 0.16381 1.17419 0.81429 0.72269 0.73484 0.88293 0.91761 0.93190 0.17017 0.22179 0.23878 1.17439 0.81399 0.75502 0.55116 0.85504 0.92476 0.82998 0.13233 0.12981 0.19791 1.17440 0.81396 0.75413 0.57019 0.85190 0.94356 0.81019 0.14695 0.08509 0.19297 1.17443 0.81412 0.75815 0.53195 0.84716 0.93790 0.81202 0.09470 0.12710 0.13124 1.17441 0.81413 0.75478 0.54155 0.86898 0.90928 0.82858 0.17883 -0.02975 0.18344 1.17459 0.81368 0.79878 0.29213 0.77742 0.89008 0.78406 0.14319 0.08080 0.10862 1.17437 0.81432 0.75188 0.67216 0.96852 0.67972 0.98012 0.19331 0.06687 0.20026 0.51607 0.23358 0.51087 0.21527 0.51660 0.25021 0.51187 0.25485 0.50802 0.26662 0.50793 0.26555 0.50728 0.26504 0.50730 0.26523 0.51158 0.25586 0.51327 0.22299 0.51159 0.21181 0.51493 0.24839 0.51500 0.24978 0.50954 0.24571 0.50946 0.24492 0.51321 0.25427 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 O C C C 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 -0.206418 -0.286164 -0.231899 0.385470 0.339056 0.321169 -0.557054 0.251822 -0.023516 -0.384438 -0.416931 0.098074 -0.819698 -0.809205 -0.364401 -0.343345 -0.228784 -0.224242 0.136637 -0.501523 0.250354 0.273859 0.233192 0.233277 0.225361 0.226517 0.227677 0.227466 0.232559 0.263735 0.276597 0.236683 0.235219 0.244750 0.245617 0.232526 0.00000 -1.78565304e-01 3.73819733e-01 2.00886631e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4539 0.9502 5.1060 5.2135 -97.1298 -103.1107 -123.0471 -2.7526 4.1895 -0.6870 10.6327 4.6518 -15.2845 -2.7526 4.1895 -0.6870 0.3478 32.1370 4.1066 54.7237 5.3123 15.9945 -9.2259 15.7846 10.5298 -3.3952 -4478.9626 -1495.0277 -1316.5790 60.2676 77.1350 176.0592 -48.0635 24.2343 -144.4731 -1015.0417 -938.4588 -521.2796 -78.5793 14.6629 53.6646 0 -881.9502038 8.698E-9 1.685E-5 7.9051743,3.4585001,-11.3636744,-2.0465142,3.1147862,-0.5107851 C01 [X(C17H16O3)] -0.1785653 0.3738197 2.0088663 @ 0.000017236 -0.000011566 -0.000036820 0.000010651 0.000010855 -0.000016250 0.000042998 0.000000755 0.000050813 0.000030313 -0.000020172 -0.000026413 -0.000003810 0.000000578 -0.000004504 0.000006810 -0.000003514 0.000012732 -0.000007563 0.000006131 0.000001972 -0.000006068 -0.000041277 -0.000032121 -0.000033458 0.000042994 0.000089569 -0.000020188 0.000007600 0.000007103 0.000001294 0.000002942 -0.000004043 -0.000009370 0.000024989 -0.000007867 -0.000003402 -0.000000581 -0.000003928 0.000005398 -0.000001941 -0.000000506 -0.000000638 0.000013161 0.000003418 0.000009202 -0.000007814 -0.000001123 0.000009147 0.000011546 0.000008478 -0.000003829 -0.000014359 -0.000008072 -0.000047327 -0.000018198 -0.000036903 -0.000020603 0.000023831 0.000007893 0.000001812 -0.000002852 -0.000002681 0.000003828 0.000001476 0.000000885 0.000002899 -0.000002965 0.000002188 -0.000003167 -0.000001252 0.000002213 0.000006154 -0.000004302 -0.000001124 0.000004875 0.000000418 0.000000284 0.000000107 0.000001343 -0.000002467 -0.000000784 -0.000002018 -0.000002714 -0.000000703 0.000000056 0.000006424 0.000000943 0.000000195 0.000001295 -0.000001817 -0.000006216 -0.000002522 -0.000001708 0.000000503 -0.000007055 -0.000001130 0.000001135 -0.000002411 0.000008337 -0.000003268 -0.000003599 0.000005311 -0.000004267 0.000006298 -0.000001749 -0.000003946 0.000001555 252.18009999999987 AuxInfo=1/0/N:14,13,20,17,18,15,16,11,10,7,6,5,4,8,12,9,19,1,3,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1/rA:36O1OO1C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s5;;s1s4s8;s4;s6s10;s8;s5;s6;s8;s12;s15;s16s17;s2s3s12;s2;s7;s10;s11;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000246616 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C17H16O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 252.18009999999987 0 1 AuxInfo=1/0/N:14,13,20,17,18,15,16,11,10,7,6,5,4,8,12,9,19,1,3,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1/rA:36O1OO1C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s5;;s1s4s8;s4;s6s10;s8;s5;s6;s8;s12;s15;s16s17;s2s3s12;s2;s7;s10;s11;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7842.inp" -scrdir="/scratch/" chk=000246616-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 000246616 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 16 12 12 12 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 15.9949146 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 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 0 0 0 0 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 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| 0.000192 0.000041 0.087475 0.023670 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.775386e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1472.3482726007 232 544 232 71 71 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 0 252.18009999999987 AuxInfo=1/0/N:14,13,20,17,18,15,16,11,10,7,6,5,4,8,12,9,19,1,3,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1/rA:36O1OO1C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s5;;s1s4s8;s4;s6s10;s8;s5;s6;s8;s12;s15;s16s17;s2s3s12;s2;s7;s10;s11;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.301996 0.000000 3.474228 2.327679 0.000000 2.416603 4.645965 3.014960 0.000000 4.877092 5.362844 4.451727 2.473430 0.000000 5.111241 6.251033 4.932800 2.853151 1.429697 0.000000 3.690806 4.483911 3.491937 1.419083 1.413556 2.450565 0.000000 2.401977 3.716549 2.944887 2.604472 4.421410 5.284436 3.009211 0.000000 1.267740 4.400996 2.797222 1.495258 3.853077 4.347801 2.552752 1.522005 0.000000 2.863034 5.647539 3.693362 1.418004 2.847690 2.465255 2.443874 3.888515 2.507029 0.000000 4.262001 6.355009 4.590458 2.443577 2.455178 1.419791 2.804535 5.045994 3.801061 1.405854 0.000000 3.531890 2.400354 2.445280 3.363372 4.742738 5.726929 3.443040 1.426406 2.609615 4.645430 5.662729 0.000000 6.215582 5.801114 5.450358 3.859288 1.518311 2.562154 2.542933 5.330123 5.094387 4.365920 3.854596 5.430382 0.000000 6.594687 7.421750 6.249640 4.369865 2.561377 1.516819 3.848150 6.770936 5.864296 3.848869 2.547197 7.136189 2.979408 0.000000 3.019522 4.845475 4.345372 3.597270 5.259069 6.182842 3.890497 1.416466 2.501571 4.841229 5.985146 2.447431 6.029758 7.640616 0.000000 4.737576 2.754352 3.685913 4.669910 5.764316 6.898198 4.529011 2.464012 3.892928 6.008172 6.976812 1.419837 6.177659 8.249006 2.818127 0.000000 4.368247 5.028639 5.143342 4.837818 6.191838 7.275914 4.874670 2.461272 3.820234 6.156368 7.235663 2.831532 6.706800 8.683321 1.411747 2.441441 0.000000 5.079515 4.161991 4.880355 5.277266 6.410040 7.588991 5.141361 2.847900 4.367329 6.652238 7.667131 2.456709 6.768979 8.954875 2.447537 1.409011 1.414570 0.000000 3.904876 1.400545 1.255150 3.419303 4.629161 5.428302 3.549583 2.523942 3.029785 4.441890 5.328089 1.492266 5.375360 6.752028 3.812636 2.525308 4.321036 3.819957 0.000000 6.127848 1.481681 2.715270 5.357064 5.874274 6.540589 5.245464 4.947742 5.321801 6.082907 6.619055 3.759238 6.307969 7.546177 6.189501 4.226465 6.480668 5.634859 2.432551 0.000000 4.016396 4.069028 3.616965 2.179384 2.166623 3.440431 1.096507 2.633293 2.775579 3.437671 3.900981 2.876904 2.729695 4.725111 3.363600 3.718452 4.105006 4.252415 3.283614 5.055324 0.000000 2.531547 6.103296 3.934237 2.166234 3.942111 3.463614 3.429413 4.191007 2.683125 1.094581 2.188017 5.035686 5.460244 4.734229 5.091306 6.424591 6.464017 7.035853 4.821380 6.492073 4.332930 0.000000 4.924947 7.250759 5.368097 3.436185 3.445216 2.173020 3.901051 6.014744 4.674485 2.168660 1.096530 6.652464 4.732097 2.736614 6.944364 7.998359 8.237002 8.702516 6.231691 7.377499 4.997501 2.521693 0.000000 6.251429 5.365494 5.385621 4.055271 2.176119 3.479414 2.637286 4.963422 5.047742 4.868397 4.631197 4.935031 1.103109 4.071497 5.547748 5.470316 6.026222 5.984950 5.058051 6.047618 2.357026 5.937842 5.600893 0.000000 6.911105 5.869035 5.655115 4.518961 2.183741 2.887408 3.284728 6.035347 5.789408 4.889787 4.224630 5.939967 1.107203 2.941468 6.871904 6.678621 7.514994 7.422094 5.636000 6.135861 3.509431 5.966922 4.984689 1.785328 0.000000 6.821109 6.874169 6.451989 4.515610 2.184460 2.889999 3.283180 6.072962 5.773716 4.884351 4.222735 6.328993 1.107219 2.950045 6.609058 7.040790 7.290003 7.484617 6.396450 7.414150 3.501574 5.960366 4.984495 1.785335 1.775710 0.000000 7.117118 8.071872 7.031415 4.891370 2.883360 2.181502 4.214553 7.177545 6.359144 4.507267 3.289194 7.616834 2.935723 1.107310 7.885620 8.637508 8.870200 9.210778 7.407919 8.322423 4.971559 5.418292 3.515694 4.001575 3.050450 2.495351 0.000000 7.193916 7.232662 6.302096 4.888578 2.887090 2.181123 4.214462 7.139830 6.365885 4.505551 3.286544 7.292250 2.948328 1.107291 8.101400 8.341530 9.051375 9.156488 6.757712 7.205052 4.976886 5.415850 3.509983 4.011162 2.499332 3.077489 1.774794 0.000000 6.891895 8.123366 6.729281 4.871352 3.479034 2.175500 4.625949 7.404695 6.332288 4.045439 2.640932 7.842515 4.071461 1.102851 8.299147 9.038389 9.431187 9.763342 7.386820 8.149345 5.595108 4.740090 2.364358 5.155533 4.007529 4.012081 1.786861 1.786675 0.000000 2.856365 5.823111 5.016298 3.711720 5.463273 6.239176 4.168165 2.166914 2.656029 4.773144 5.926116 3.435279 6.329101 7.680263 1.094787 3.912813 2.179691 3.441743 4.685379 7.105550 3.831167 4.917933 6.810453 5.959734 7.255534 6.769024 7.858390 8.274583 8.260796 0.000000 5.632460 2.366743 3.953440 5.425276 6.298214 7.445540 5.182499 3.445167 4.772041 6.718441 7.603157 2.167019 6.574566 8.719780 3.911021 1.093236 3.439071 2.181926 2.715303 3.748553 4.371293 7.162514 8.613021 5.830280 6.923451 7.500793 9.150208 8.680757 9.531600 5.005563 0.000000 5.086231 6.096226 6.217199 5.688624 6.985346 8.064564 5.716715 3.449222 4.676287 6.962268 8.029709 3.926927 7.438879 9.444021 2.174784 3.436130 1.095443 2.181943 5.415945 7.556562 4.949265 7.236728 9.012928 6.731758 8.309447 7.910514 9.539865 9.868557 10.191472 2.508319 4.349737 0.000000 6.150397 4.793632 5.826962 6.345414 7.326454 8.561928 6.117668 3.943038 5.462217 7.731012 8.712557 3.447967 7.537532 9.884205 3.441550 2.174551 2.182378 1.095139 4.697318 6.233100 5.165249 8.130327 9.759851 6.664971 8.158479 8.226765 10.097151 10.038722 10.732933 4.349680 2.517777 2.518194 0.000000 6.109420 2.130555 2.689237 4.985946 5.197253 5.744549 4.790592 5.122912 5.249549 5.557229 5.896880 4.112202 5.620860 6.632815 6.442836 4.796186 6.895182 6.185355 2.721516 1.102906 4.767835 6.050099 6.605628 5.512268 5.333342 6.721923 7.448985 6.223867 7.210338 7.276624 4.466026 7.982427 6.868783 0.000000 6.044247 2.131949 2.701508 5.634632 6.492069 7.009975 5.786016 5.186564 5.440808 6.229504 6.874614 4.095958 7.109565 8.063793 6.447885 4.651118 6.810740 6.034068 2.723808 1.103035 5.702403 6.458095 7.543055 6.925678 6.973670 8.207177 8.911626 7.786443 8.555033 7.315700 4.236865 7.882858 6.661298 1.796225 0.000000 7.137737 2.057686 3.782757 6.320018 6.618112 7.367423 6.059147 5.758001 6.288684 7.102267 7.573373 4.457578 6.845995 8.283321 6.901513 4.623223 7.006855 5.994025 3.314288 1.098942 5.750813 7.560552 8.346307 6.489109 6.589006 7.945933 9.014325 7.843885 8.939214 7.878932 3.915856 8.046386 6.426191 1.817426 1.817472 0.000000 C17H16O3 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 0 252.18009999999987 AuxInfo=1/0/N:14,13,20,17,18,15,16,11,10,7,6,5,4,8,12,9,19,1,3,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1/rA:36O1OO1C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s5;;s1s4s8;s4;s6s10;s8;s5;s6;s8;s12;s15;s16s17;s2s3s12;s2;s7;s10;s11;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4719562 0.2357347 0.2087413 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= 11628 NPrTT= 59808 LenC2= 10417 LenP2D= 33475. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.57D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 229 229 229 229 229 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -881.581080820582 -881.682019039810 -0.100938219228 -881.735572915157 -0.053553875347 -881.168889920975 0.566682994182 -881.905440015366 -0.736550094392 -881.927377749267 -0.021937733901 -881.947824294338 -0.020446545071 -881.949890381103 -0.002066086766 -881.950049449170 -0.000159068067 -881.950068367113 -0.000018917943 -881.950216175368 -0.000147808255 -881.950216053287 0.000000122081 -881.950216584633 -0.000000531345 -881.950216645614 -0.000000060981 -881.950216720816 -0.000000075202 -881.950216721933 -0.000000001117 -881.950216722249 -0.000000000316 -881.950216722270 -0.000000000021 -881.950216722293 -0.000000000022 -881.950216722 19 8.775691216293e+02 -5.000784373075e+03 1.768916762123e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777720. IVT= 183262 IEndB= 183262 NGot= 939524096 MDV= 574070929 LenX= 574070929 LenY= 574016664 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= 27028 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= 939523500 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371605127. 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= 27028 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= 1.14D-14 1.00D-09 XBig12= 4.75D+02 1.06D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.14D-14 1.00D-09 XBig12= 1.40D+02 2.37D+00. 108 vectors produced by pass 2 Test12= 1.14D-14 1.00D-09 XBig12= 5.79D-01 7.50D-02. 108 vectors produced by pass 3 Test12= 1.14D-14 1.00D-09 XBig12= 2.61D-04 1.25D-03. 78 vectors produced by pass 4 Test12= 1.14D-14 1.00D-09 XBig12= 4.28D-08 1.90D-05. 7 vectors produced by pass 5 Test12= 1.14D-14 1.00D-09 XBig12= 6.33D-12 2.03D-07. 3 vectors produced by pass 6 Test12= 1.14D-14 1.00D-09 XBig12= 1.88D-15 4.67D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 520 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 240.981 -19.941 180.707 22.446 9.668 168.668 415.284 -43.837 340.745 62.788 48.836 365.359 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3037.100S 2018-01-29T19:02:55.000+01:00 -18.81147 -18.76355 -18.74634 -10.03273 -9.98591 -9.95356 -9.93879 -9.93314 -9.92506 -9.92331 -9.92252 -9.92135 -9.92003 -9.91687 -9.91136 -9.90683 -9.90357 -9.90173 -9.89702 -9.89628 -1.01151 -0.94140 -0.93291 -0.79826 -0.78459 -0.71881 -0.71216 -0.70088 -0.69278 -0.65951 -0.63999 -0.61754 -0.59029 -0.57506 -0.54641 -0.53697 -0.51862 -0.49218 -0.47535 -0.45444 -0.43086 -0.42693 -0.42595 -0.42453 -0.40829 -0.40348 -0.39318 -0.38998 -0.38215 -0.37854 -0.36954 -0.36318 -0.35888 -0.35804 -0.34555 -0.34382 -0.34306 -0.33119 -0.32529 -0.32223 -0.30780 -0.30616 -0.29721 -0.29385 -0.26128 -0.24431 -0.24295 -0.23234 -0.22340 -0.21299 -0.19569 -0.09620 -0.08230 -0.05286 -0.03390 -0.00434 0.00357 0.03799 0.07824 0.08807 0.09164 0.09548 0.10072 0.10769 0.11337 0.12421 0.12699 0.13461 0.14088 0.14157 0.14747 0.14963 0.15598 0.16494 0.16875 0.17099 0.17460 0.18669 0.18870 0.19274 0.19791 0.20853 0.21110 0.21971 0.23094 0.23436 0.24035 0.24148 0.25085 0.25831 0.25882 0.27478 0.27794 0.28041 0.28570 0.29167 0.29656 0.29967 0.30733 0.31217 0.32248 0.32772 0.34271 0.34738 0.35048 0.35692 0.36398 0.36685 0.37321 0.37601 0.38013 0.38282 0.38969 0.39383 0.40928 0.41344 0.41431 0.42009 0.42420 0.43414 0.44345 0.45279 0.46076 0.46852 0.48583 0.49455 0.49916 0.49988 0.51328 0.52026 0.53688 0.54735 0.55482 0.57103 0.58048 0.59967 0.60455 0.62013 0.63153 0.64167 0.64850 0.66764 0.69397 0.70408 0.72547 0.73388 0.73792 0.76464 0.77415 0.79820 0.81437 0.82537 0.84146 0.85117 0.86442 0.88570 0.90235 0.91444 0.92349 0.92569 0.95705 0.97793 0.98750 0.99305 1.00469 1.00992 1.03141 1.04809 1.05079 1.06133 1.06883 1.09159 1.09538 1.11458 1.13218 1.14656 1.15179 1.16732 1.19864 1.20861 1.21975 1.22808 1.24153 1.25104 1.32161 1.36093 1.38533 1.46561 1.47945 1.68376 1.72632 1.76505 22.26886 22.40455 22.49715 22.50466 22.54388 22.56631 22.57309 22.59202 22.62008 22.63991 22.65335 22.67222 22.69118 22.69613 22.73085 22.77506 22.80527 41.51067 41.54752 41.58031 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 O C C C 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 -0.206454 -0.286110 -0.231813 0.385433 0.338911 0.321361 -0.557101 0.251806 -0.023406 -0.384351 -0.416983 0.098025 -0.819763 -0.809194 -0.364382 -0.343393 -0.228813 -0.224237 0.136453 -0.501463 0.250355 0.273855 0.233212 0.233277 0.225397 0.226550 0.227666 0.227461 0.232552 0.263722 0.276629 0.236711 0.235220 0.244749 0.245601 0.232520 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 17 18 19 20 O O O C C C C C C C C C C C C C C C C C -0.206454 -0.286110 -0.231813 0.385433 0.338911 0.321361 -0.306747 0.251806 -0.023406 -0.110497 -0.183771 0.098025 -0.134540 -0.121515 -0.100660 -0.066764 0.007898 0.010983 0.136453 0.221406 0.00000 -2.07576757e-01 1.00812599e+00 1.77423208e+00 2.40980802e+02 -1.99408793e+01 1.80707324e+02 2.24464359e+01 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