Gaussian 09 GINC-KIMIK2035 CBGUSER 000249199 EM64L-G09RevD.01 3-Feb-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 152.1058 0 1 AuxInfo=1/0/N:6,12,4,3,5,8,10,7,9,11,2,1/CRV:6.2,7.2,10.3,11.1/rA:28OO1CCCCCC2CC2C3CHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;;s5;s1s7;s7s8;s1s2;s11;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s9;s9;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13630.inp" -scrdir="/scratch/" chk=000249199.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 000249199 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 16 16 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 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 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 (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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 9 9 11 12 12 12 9 11 11 4 5 13 14 6 15 16 8 17 18 19 20 21 9 10 22 23 10 24 25 12 26 27 28 1.4578 1.3797 1.2076 1.5345 1.5401 1.1078 1.1067 1.5265 1.1071 1.1091 1.4411 1.1148 1.1151 1.0962 1.0956 1.096 1.5328 1.4379 1.1155 1.1189 1.2072 1.1035 1.105 1.4887 1.1019 1.1017 1.1014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 4 4 4 5 5 13 3 3 3 6 6 15 3 3 3 8 8 17 4 4 4 19 19 20 9 9 9 10 10 22 1 1 1 7 7 24 1 1 2 11 11 11 26 26 27 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 7 7 7 9 9 9 9 9 9 11 11 11 12 12 12 12 12 12 11 5 13 14 13 14 14 6 15 16 15 16 16 8 17 18 17 18 18 19 20 21 20 21 21 10 22 23 22 23 23 7 24 25 24 25 25 2 12 12 26 27 28 27 28 28 118.3343 112.1338 109.7982 109.9494 109.6477 109.153 105.969 111.6746 109.9989 109.521 109.8557 109.8482 105.7721 112.5412 109.945 109.339 109.7645 109.4993 105.5091 111.5874 111.7648 111.1024 107.4486 107.2704 107.4333 111.1455 109.7119 109.4675 110.4994 110.3057 105.558 109.306 109.1565 101.3613 112.3545 113.0162 111.031 121.9829 108.712 129.305 112.497 110.6784 110.7466 107.7709 107.847 107.0847 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A47 A48 A49 A50 5 7 5 7 8 10 8 10 10 8 10 8 16 16 16 16 -1 -1 -2 -2 180.0099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.171 180.1706 179.5871 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 11 11 11 9 9 5 5 5 13 13 13 14 14 14 4 4 4 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 10 10 10 22 22 22 23 23 23 1 1 1 2 2 2 1 1 1 1 1 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 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 9 9 9 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 7 24 25 2 12 6 15 16 6 15 16 6 15 16 8 17 18 8 17 18 8 17 18 19 20 21 19 20 21 19 20 21 9 22 23 9 22 23 9 22 23 1 24 25 1 24 25 1 24 25 26 27 28 26 27 28 76.5467 -46.7049 -163.9181 -0.6312 179.2788 -179.6245 -57.376 58.4682 58.2205 -179.531 -63.6868 -57.9939 64.2546 -179.9012 -69.2335 53.4572 168.8499 53.0072 175.6979 -68.9094 168.6808 -68.6285 46.7642 -60.1375 60.207 -179.8021 177.5319 -62.1237 57.8672 61.5811 -178.0745 -58.0836 105.3918 -132.4715 -16.3213 -17.5143 104.6225 -139.2273 -132.9383 -10.8016 105.3487 166.9203 -71.7461 54.8588 44.4115 165.745 -67.6501 -70.982 50.3515 176.9564 0.6887 -119.9363 121.4592 -179.41 59.965 -58.6395 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 143 168 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 28 28 28 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= 5460 NPrTT= 27328 LenC2= 4810 LenP2D= 15851. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.19D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00255 0.00308 0.00309 0.00415 0.00455 0.00912 0.02038 0.02484 0.02926 0.03394 0.03534 0.03549 0.03936 0.04221 0.04769 0.04775 0.04829 0.05086 0.05162 0.05501 0.05545 0.05619 0.05669 0.07121 0.07358 0.07672 0.08326 0.08412 0.08923 0.10579 0.11594 0.12205 0.12286 0.12671 0.13131 0.13775 0.15655 0.15999 0.16004 0.16012 0.16031 0.16505 0.20136 0.21269 0.21940 0.22126 0.22839 0.24401 0.25002 0.27626 0.28815 0.29104 0.29198 0.30033 0.31660 0.32021 0.32078 0.32193 0.32710 0.32840 0.32903 0.32984 0.33145 0.33279 0.33454 0.33513 0.33544 0.33742 0.34085 0.34140 0.34162 0.38215 0.39333 0.40186 0.49827 0.91928 1.01428 RFO step: Lambda=-5.03530872D-08. 1 2 0.00056597 0.00000046 0.00000045 0.00000034 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 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 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 2.81740 2.64952 2.36632 2.91849 2.94082 2.09326 2.09578 2.91716 2.09666 2.09249 2.78990 2.09636 2.09473 2.09084 2.09144 2.08884 2.92287 2.78517 2.09203 2.09056 2.33468 2.08525 2.07961 2.85943 2.07713 2.08608 2.08600 2.03205 1.98145 1.91034 1.91056 1.90414 1.88827 1.86547 1.96415 1.90547 1.90289 1.91369 1.91663 1.85794 1.98692 1.90254 1.90829 1.90430 1.90162 1.85561 1.93664 1.94055 1.94377 1.87878 1.88007 1.88124 1.94128 1.89964 1.89885 1.92543 1.92186 1.87529 1.92457 1.90939 1.82071 1.93071 1.94256 1.93295 2.14853 1.93477 2.19986 1.94366 1.90744 1.90954 1.91496 1.91638 1.87036 3.14803 3.13291 3.15804 3.16909 1.47599 -0.65116 -2.71981 0.00109 3.13624 -3.13657 -1.00752 1.01565 1.01454 -3.13960 -1.11643 -1.02475 1.10430 3.12747 -1.10437 1.02595 3.04771 1.03115 -3.12172 -1.09996 3.05453 -1.09834 0.92342 -1.04918 1.04133 3.13973 3.10962 -1.08306 1.01534 1.07400 -3.11869 -1.02028 1.82943 -2.34655 -0.27350 -0.30151 1.80569 -2.40444 -2.32069 -0.21349 1.85957 3.03583 -1.13287 1.02390 0.91095 3.02543 -1.10098 -1.12748 0.98701 -3.13941 0.00481 -2.11371 2.12653 3.13973 1.02121 -1.02174 0.00002 0.00006 0.00011 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00003 0.00000 0.00002 0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00003 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00002 -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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00012 -0.00010 0.00003 -0.00001 -0.00003 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00003 0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00001 -0.00004 0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00004 -0.00006 -0.00001 -0.00001 0.00002 -0.00017 0.00002 0.00001 0.00000 0.00005 0.00008 0.00003 0.00004 -0.00008 0.00000 -0.00003 -0.00001 0.00003 -0.00001 0.00001 0.00005 0.00002 0.00005 0.00011 0.00112 0.00122 0.00111 -0.00003 0.00009 0.00011 0.00009 0.00011 0.00010 0.00007 0.00009 0.00008 0.00005 0.00007 0.00025 0.00024 0.00026 0.00027 0.00025 0.00028 0.00027 0.00026 0.00028 -0.00003 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00004 -0.00001 0.00002 -0.00006 -0.00003 0.00001 -0.00006 -0.00003 0.00000 0.00020 0.00011 0.00025 0.00017 0.00008 0.00023 0.00015 0.00007 0.00021 -0.00045 -0.00047 -0.00046 -0.00033 -0.00035 -0.00034 0.00008 0.00009 0.00008 0.00003 0.00008 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00003 0.00001 -0.00002 0.00002 0.00001 0.00001 0.00002 -0.00004 0.00004 0.00002 0.00003 -0.00001 0.00001 0.00008 0.00001 -0.00002 0.00000 0.00008 -0.00002 0.00000 -0.00002 0.00003 0.00001 0.00000 0.00006 -0.00001 -0.00004 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00008 -0.00003 -0.00001 -0.00003 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00020 -0.00010 0.00005 -0.00004 -0.00003 -0.00009 -0.00022 -0.00014 0.00018 0.00009 0.00009 -0.00001 0.00008 0.00004 -0.00012 0.00000 0.00001 -0.00009 0.00013 -0.00006 0.00001 -0.00009 -0.00004 -0.00010 -0.00016 0.00023 0.00035 0.00033 -0.00028 -0.00016 -0.00001 0.00002 -0.00001 -0.00004 -0.00001 -0.00004 -0.00003 0.00001 -0.00003 -0.00006 -0.00011 -0.00010 -0.00005 -0.00010 -0.00009 -0.00002 -0.00007 -0.00007 0.00007 0.00006 0.00006 0.00005 0.00004 0.00003 0.00005 0.00004 0.00004 -0.00019 -0.00017 -0.00033 -0.00010 -0.00008 -0.00024 -0.00008 -0.00005 -0.00022 -0.00027 -0.00053 -0.00041 -0.00027 -0.00054 -0.00041 -0.00014 -0.00041 -0.00028 -0.00173 -0.00189 -0.00186 -0.00160 -0.00177 -0.00174 0.00020 -0.00002 0.00011 0.00002 0.00005 0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00003 0.00002 -0.00003 0.00003 0.00003 0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00004 -0.00002 -0.00001 0.00010 0.00002 -0.00002 0.00001 0.00004 -0.00001 0.00001 -0.00003 0.00003 -0.00002 0.00001 0.00003 -0.00001 -0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00007 -0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00021 -0.00006 -0.00001 -0.00005 -0.00004 -0.00006 -0.00039 -0.00012 0.00019 0.00009 0.00015 0.00007 0.00011 0.00009 -0.00020 0.00000 -0.00003 -0.00009 0.00016 -0.00007 0.00002 -0.00004 -0.00002 -0.00005 -0.00004 0.00135 0.00157 0.00144 -0.00031 -0.00007 0.00010 0.00010 0.00010 0.00005 0.00006 0.00006 0.00005 0.00006 0.00005 0.00020 0.00013 0.00016 0.00022 0.00016 0.00018 0.00025 0.00018 0.00021 0.00004 0.00003 0.00003 0.00003 0.00002 0.00002 0.00003 0.00002 0.00002 -0.00023 -0.00018 -0.00031 -0.00015 -0.00011 -0.00024 -0.00013 -0.00009 -0.00022 -0.00007 -0.00042 -0.00016 -0.00010 -0.00045 -0.00019 0.00001 -0.00034 -0.00008 -0.00217 -0.00236 -0.00232 -0.00193 -0.00211 -0.00207 2.81759 2.64950 2.36643 2.91851 2.94086 2.09328 2.09577 2.91718 2.09667 2.09248 2.78992 2.09638 2.09470 2.09086 2.09146 2.08885 2.92286 2.78516 2.09205 2.09058 2.33473 2.08523 2.07960 2.85952 2.07715 2.08606 2.08601 2.03209 1.98143 1.91035 1.91053 1.90417 1.88825 1.86549 1.96418 1.90546 1.90286 1.91368 1.91662 1.85794 1.98691 1.90254 1.90836 1.90426 1.90162 1.85561 1.93664 1.94053 1.94376 1.87878 1.88009 1.88125 1.94149 1.89958 1.89884 1.92539 1.92182 1.87523 1.92418 1.90926 1.82090 1.93080 1.94270 1.93302 2.14864 1.93486 2.19967 1.94366 1.90742 1.90945 1.91513 1.91632 1.87039 3.14799 3.13288 3.15799 3.16905 1.47734 -0.64959 -2.71837 0.00079 3.13617 -3.13647 -1.00741 1.01575 1.01459 -3.13953 -1.11637 -1.02470 1.10436 3.12752 -1.10417 1.02608 3.04787 1.03137 -3.12157 -1.09977 3.05478 -1.09816 0.92363 -1.04914 1.04136 3.13976 3.10965 -1.08304 1.01536 1.07403 -3.11867 -1.02027 1.82920 -2.34673 -0.27381 -0.30167 1.80558 -2.40468 -2.32083 -0.21357 1.85935 3.03576 -1.13329 1.02374 0.91085 3.02498 -1.10117 -1.12747 0.98667 -3.13949 0.00264 -2.11607 2.12421 3.13780 1.01909 -1.02381 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000111 0.000014 0.003434 0.000566 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.185782e-07 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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 9 9 11 12 12 12 9 11 11 4 5 13 14 6 15 16 8 17 18 19 20 21 9 10 22 23 10 24 25 12 26 27 28 1.4909 1.4021 1.2522 1.5444 1.5562 1.1077 1.109 1.5437 1.1095 1.1073 1.4763 1.1093 1.1085 1.1064 1.1067 1.1054 1.5467 1.4739 1.1071 1.1063 1.2355 1.1035 1.1005 1.5131 1.0992 1.1039 1.1039 -DE/DX = 0.0|-DE/DX = 0.0001|-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 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 9 4 4 4 5 5 13 3 3 3 6 6 15 3 3 3 8 8 17 4 4 4 19 19 20 9 9 9 10 10 22 1 1 1 7 7 24 1 1 2 11 11 11 26 26 27 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 7 7 7 9 9 9 9 9 9 11 11 11 12 12 12 12 12 12 11 5 13 14 13 14 14 6 15 16 15 16 16 8 17 18 17 18 18 19 20 21 20 21 21 10 22 23 22 23 23 7 24 25 24 25 25 2 12 12 26 27 28 27 28 28 116.4279 113.5285 109.4542 109.4667 109.0989 108.1896 106.8837 112.5377 109.1752 109.0274 109.6463 109.8145 106.4519 113.8424 109.0074 109.3372 109.1086 108.9548 106.3189 110.9611 111.1851 111.3696 107.6463 107.7204 107.7873 111.2274 108.8415 108.7959 110.3192 110.1143 107.4464 110.2695 109.3998 104.3191 110.6213 111.3004 110.7497 123.1018 110.8541 126.043 111.3634 109.2885 109.4087 109.7193 109.8006 107.164 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A47 A48 A49 5 7 5 8 10 8 10 8 10 16 16 16 -1 -1 -2 180.3688 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.5023 180.9425 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 11 11 11 9 9 5 5 5 13 13 13 14 14 14 4 4 4 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 10 10 10 22 22 22 23 23 23 1 1 1 2 2 1 1 1 1 1 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 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 11 11 11 11 11 9 9 9 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 7 24 25 2 12 6 15 16 6 15 16 6 15 16 8 17 18 8 17 18 8 17 18 19 20 21 19 20 21 19 20 21 9 22 23 9 22 23 9 22 23 1 24 25 1 24 25 1 24 25 26 27 28 26 27 84.5677 -37.3087 -155.8338 0.0626 179.6934 -179.7122 -57.7265 58.1925 58.1288 -179.8856 -63.9665 -58.7139 63.2717 179.1908 -63.2755 58.7825 174.6212 59.0804 -178.8615 -63.0229 175.0115 -62.9304 52.9082 -60.1135 59.6635 179.8931 178.1681 -62.0549 58.1747 61.5355 -178.6875 -58.4579 104.8185 -134.4475 -15.6703 -17.2755 103.4585 -137.7643 -132.9659 -12.2319 106.5454 173.9402 -64.9089 58.6649 52.1937 173.3446 -63.0816 -64.5996 56.5514 -179.8749 0.2758 -121.1067 121.8413 179.8933 58.5108 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.1058 AuxInfo=1/0/N:6,12,4,3,5,8,10,7,9,11,2,1/CRV:6.2,7.2,10.3,11.1/rA:28OO1CCCCCC2CC2C3CHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;;s5;s1s7;s7s8;s1s2;s11;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s9;s9;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.264177 0.000000 7.090873 7.240595 0.000000 7.010008 6.944263 1.534470 0.000000 6.233849 6.833774 1.540123 2.550961 0.000000 8.187167 7.778202 2.532824 1.526539 3.907669 0.000000 2.439674 3.121972 4.886584 5.104523 4.086151 6.299537 0.000000 4.840091 5.463447 2.479998 3.095646 1.441096 4.479591 2.645074 0.000000 1.457756 2.723490 5.704844 5.598299 4.860623 6.835444 1.532801 3.506212 0.000000 3.701899 4.350993 3.536566 3.918739 2.648276 5.222734 1.437905 1.207183 2.450958 0.000000 1.379658 1.207552 7.688407 7.505911 7.048132 8.502422 3.100132 5.632329 2.436721 4.459406 0.000000 2.331827 2.439627 9.116596 8.983068 8.397814 9.989999 4.373622 6.969486 3.708163 5.778446 1.488676 0.000000 7.082748 7.004396 1.107832 2.175650 2.178678 2.767610 4.759118 2.695447 5.792244 3.544024 7.535426 8.946137 0.000000 8.139332 8.346076 1.106693 2.176735 2.171446 2.767710 5.923751 3.409337 6.745940 4.538878 8.777712 10.196055 1.768238 0.000000 7.262270 7.420886 2.177696 1.107131 2.781050 2.168902 5.551108 3.470436 5.817769 4.342611 7.882918 9.339273 3.094214 2.543945 0.000000 6.059756 5.877496 2.172998 1.109053 2.782991 2.170247 4.288663 2.771169 4.684186 3.289750 6.476647 7.961054 2.532376 3.091955 1.767268 0.000000 6.462629 7.262009 2.187681 2.754514 1.114750 4.184535 4.588451 2.099022 5.055637 3.203111 7.393706 8.724931 3.102310 2.570381 2.520079 3.059551 0.000000 6.789334 7.515821 2.180125 3.500010 1.115121 4.702223 4.578140 2.095964 5.508862 3.197661 7.649239 8.923371 2.571506 2.420185 3.741985 3.835811 1.775089 0.000000 8.195799 7.566420 2.803206 2.182534 4.237796 1.096239 6.226485 4.636361 6.924909 5.257726 8.375876 9.846778 2.583862 3.130321 3.092176 2.536677 4.757037 4.939426 0.000000 9.123907 8.821846 2.806143 2.184246 4.236907 1.095592 7.156643 5.086437 7.739932 5.974759 9.508096 10.993907 3.134369 2.588027 2.541551 3.094861 4.430895 4.866071 1.767009 0.000000 8.375815 7.839826 3.490622 2.176289 4.720152 1.095986 6.725161 5.152741 7.059003 5.772711 8.616941 10.098727 3.775860 3.778278 2.504834 2.507040 4.853944 5.614651 1.765307 1.766632 0.000000 2.578429 3.599956 5.545809 5.985446 4.594283 7.203322 1.115452 3.208816 2.178782 2.105986 3.307253 4.299292 5.360035 6.512058 6.432484 5.263586 5.129647 4.847103 7.091516 7.998876 7.712586 0.000000 2.785793 2.578015 5.085997 5.213906 4.593526 6.199477 1.118897 3.208690 2.178202 2.106217 2.921837 4.243680 4.756784 6.156753 5.826788 4.323469 5.236242 5.121836 5.955008 7.123427 6.585829 1.779232 0.000000 2.097242 2.552104 5.606083 5.210196 4.995459 6.334104 2.203120 3.745872 1.103473 2.844197 2.636117 4.019152 5.732660 6.669383 5.405660 4.203905 5.135773 5.812984 6.454810 7.298385 6.406208 3.105557 2.487553 0.000000 1.995187 3.743925 5.849651 5.796932 4.796573 7.158588 2.212474 3.575350 1.105016 2.725950 3.256783 4.304631 6.108638 6.810955 5.832686 5.000101 4.784373 5.389376 7.389494 7.979740 7.400218 2.608739 3.123324 1.820412 0.000000 2.370606 3.311936 9.401771 9.352295 8.522587 10.473873 4.581524 7.112842 3.827396 5.944410 2.164669 1.101938 9.307747 10.449794 9.626472 8.377695 8.771820 8.978083 10.404538 11.436981 10.626967 4.338239 4.699688 4.332479 4.159412 0.000000 3.081865 2.820413 9.793192 9.509873 9.147105 10.451107 5.216697 7.741268 4.376179 6.576149 2.141970 1.101653 9.654672 10.885193 9.826707 8.449632 9.419030 9.753624 10.328324 11.485560 10.450891 5.282401 5.033867 4.459623 4.952207 1.780149 0.000000 3.092306 2.814546 9.483872 9.451236 8.815022 10.396302 4.730938 7.374375 4.391721 6.167713 2.142633 1.101404 9.192770 10.558291 9.909991 8.444281 9.256730 9.264975 10.145931 11.397174 10.561901 4.513609 4.437275 4.765849 5.075422 1.780809 1.771910 0.000000 2.0084278 0.2666646 0.2450971 -9.91183 -9.90496 -9.89126 -9.89115 -9.88916 -9.88413 -9.87332 -1.02820 -0.94633 -0.74172 -0.73010 -0.69578 -0.67767 -0.63893 -0.60122 -0.57085 -0.51868 -0.50178 -0.45726 -0.44991 -0.43014 -0.42268 -0.40586 -0.39855 -0.39445 -0.38489 -0.37846 -0.37375 -0.35608 -0.34146 -0.33749 -0.33123 -0.31636 -0.29976 -0.29657 -0.28408 -0.27665 -0.26320 -0.23125 -0.21711 -0.21514 -0.03563 0.02669 0.03125 0.06524 0.08994 0.09934 0.10553 0.11024 0.12442 0.13159 0.13551 0.13921 0.14581 0.14678 0.15359 0.15862 0.16780 0.17241 0.17866 0.18711 0.18728 0.20036 0.21190 0.21343 0.22274 0.22460 0.24085 0.24339 0.25135 0.25681 0.25998 0.26753 0.27642 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129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 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 -18.79820 -18.75962 -10.02768 -9.95574 -9.91828 -9.91183 -9.90496 -9.89126 -9.89115 -9.88916 -9.88413 -9.87332 -1.02820 -0.94633 -0.74172 -0.73010 -0.69578 -0.67767 -0.63893 -0.60122 -0.57085 -0.51868 -0.50178 -0.45726 -0.44991 -0.43014 -0.42268 -0.40586 -0.39855 -0.39445 -0.38489 -0.37846 -0.37375 -0.35608 -0.34146 -0.33749 -0.33123 -0.31636 -0.29976 -0.29657 -0.28408 -0.27665 -0.26320 -0.23125 -0.21711 -0.21514 -0.03563 0.02669 0.03125 0.06524 0.08994 0.09934 0.10553 0.11024 0.12442 0.13159 0.13551 0.13921 0.14581 0.14678 0.15359 0.15862 0.16780 0.17241 0.17866 0.18711 0.18728 0.20036 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1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13236 0.85931 0.95164 0.87010 1.06150 1.17584 1.20309 0.25012 0.33331 0.41240 1.13244 0.85924 0.97278 0.83351 1.23049 1.11676 1.06822 0.35833 0.26505 0.37739 1.17431 0.81425 0.72734 0.61055 0.89314 0.85777 0.90320 0.15205 0.04936 0.16001 1.17428 0.81429 0.72520 0.59738 0.90669 0.86764 0.88898 0.17028 0.05939 0.15138 1.17422 0.81425 0.72592 0.64299 0.86367 0.90816 0.93029 0.09406 0.13563 0.20124 1.17422 0.81435 0.72642 0.67443 0.90577 0.89142 0.92278 0.19606 0.16344 0.23191 1.17419 0.81424 0.72801 0.63164 0.86704 0.95333 0.89500 0.07811 0.21095 0.12917 1.17448 0.81376 0.74867 0.26986 0.94582 0.81951 0.80944 0.02331 0.17765 0.18302 1.17444 0.81415 0.75364 0.60629 0.68907 0.99183 0.90179 0.02992 0.23149 0.11750 1.17442 0.81378 0.74112 0.30217 0.94357 0.81502 0.83332 0.05567 0.20139 0.17683 1.17458 0.81402 0.81397 0.18404 0.90862 0.81729 0.74769 0.04408 0.07213 0.13431 1.17414 0.81434 0.72710 0.70856 0.87396 0.95053 0.93608 0.14934 0.22656 0.21654 0.51268 0.28133 0.51497 0.29012 0.51505 0.29311 0.51262 0.26487 0.50569 0.27080 0.50602 0.26407 0.51457 0.26985 0.51516 0.27573 0.51517 0.26487 0.50290 0.25510 0.50019 0.22864 0.51126 0.25052 0.51394 0.24790 0.50527 0.23410 0.50376 0.24968 0.50405 0.25093 0.0722 -1.4319 0.3448 1.4746 -59.1277 -78.6436 -71.1890 -1.8821 -2.7899 1.6520 10.5257 -8.9901 -1.5356 -1.8821 -2.7899 1.6520 58.5705 -58.3166 29.5421 -14.5112 -27.1410 -1.8008 9.0798 -17.5346 16.9794 7.9708 -4361.8586 -705.3968 -348.3328 219.1949 296.7108 132.6268 -47.5389 373.4454 -60.0987 -981.8084 -843.4840 -172.2040 -4.8639 152.5741 46.5783 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 0 152.1058 AuxInfo=1/0/N:6,12,4,3,5,8,10,7,9,11,2,1/CRV:6.2,7.2,10.3,11.1/rA:28OO1CCCCCC2CC2C3CHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;;s5;s1s7;s7s8;s1s2;s11;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s9;s9;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.334831 0.000000 7.239646 7.258362 0.000000 7.072521 6.754571 1.544399 0.000000 6.381510 6.876841 1.556213 2.593430 0.000000 8.275441 7.608932 2.568220 1.543694 3.967408 0.000000 2.492568 3.313878 5.020279 5.171526 4.185459 6.412466 0.000000 4.953799 5.520159 2.541421 3.127140 1.476350 4.548112 2.709117 0.000000 1.490902 2.764333 5.823163 5.670383 4.948074 6.951642 1.546717 3.560960 0.000000 3.795860 4.450564 3.630181 3.965284 2.711711 5.310696 1.473851 1.235461 2.493059 0.000000 1.402064 1.252204 7.768360 7.428202 7.147611 8.442683 3.219194 5.719478 2.459527 4.554679 0.000000 2.401222 2.467255 9.242600 8.938147 8.572194 9.934608 4.508875 7.122031 3.786802 5.923482 1.513143 0.000000 7.309569 7.179292 1.107708 2.179845 2.185609 2.797545 4.964449 2.791760 5.990546 3.690370 7.732850 9.168222 0.000000 8.278768 8.356580 1.109040 2.180998 2.174694 2.802900 6.059438 3.466161 6.841774 4.631205 8.853559 10.327482 1.780609 0.000000 7.250918 7.096932 2.177568 1.109503 2.817536 2.183042 5.556461 3.466003 5.809357 4.342052 7.701702 9.211159 3.092949 2.529248 0.000000 6.115715 5.662265 2.174012 1.107295 2.818001 2.183561 4.330839 2.783362 4.771105 3.313305 6.378692 7.886568 2.529728 3.090905 1.775661 0.000000 6.597726 7.231836 2.185631 2.826140 1.109348 4.258285 4.670049 2.117204 5.126385 3.254878 7.450286 8.875109 3.096660 2.515720 2.595842 3.152381 0.000000 6.945028 7.619456 2.189278 3.535350 1.108481 4.752809 4.662839 2.114589 5.582813 3.240505 7.790791 9.150491 2.533928 2.454654 3.798534 3.843292 1.774944 0.000000 8.344657 7.529946 2.835803 2.197537 4.289894 1.106424 6.385970 4.721912 7.103157 5.375367 8.411468 9.866286 2.612151 3.170575 3.108900 2.546617 4.821761 4.962269 0.000000 9.217725 8.671276 2.835842 2.200611 4.288401 1.106741 7.280066 5.156691 7.846112 6.068901 9.464186 10.964362 3.159527 2.617263 2.552083 3.110843 4.475687 4.924625 1.786464 0.000000 8.408667 7.539994 3.531947 2.201897 4.788321 1.105365 6.800163 5.209388 7.144135 5.837441 8.458046 9.932452 3.814293 3.817472 2.529254 2.532534 4.950746 5.675760 1.786197 1.787215 0.000000 2.667823 3.936959 5.679001 6.049626 4.691458 7.312999 1.107053 3.268687 2.173448 2.128608 3.550630 4.573296 5.558235 6.657864 6.443352 5.293706 5.204947 4.938472 7.240710 8.125361 7.783881 0.000000 2.766048 2.795166 5.223822 5.258153 4.686428 6.300735 1.106275 3.263529 2.172280 2.125443 2.991341 4.279488 4.986234 6.309472 5.801487 4.322836 5.305080 5.204010 6.117856 7.246766 6.633920 1.784314 0.000000 2.129164 2.465133 5.612734 5.175623 4.961479 6.361885 2.193667 3.689801 1.103468 2.801176 2.595857 4.045590 5.843764 6.641398 5.265371 4.209252 5.075161 5.769076 6.571148 7.301490 6.410096 3.093728 2.494666 0.000000 2.060441 3.768290 5.978379 5.919150 4.893174 7.317620 2.200005 3.631942 1.100483 2.761267 3.294614 4.435347 6.295150 6.906834 5.891547 5.152600 4.879470 5.461732 7.592616 8.118800 7.548480 2.546516 3.098230 1.813604 0.000000 2.429638 3.342184 9.591509 9.404890 8.761020 10.512567 4.686940 7.308889 3.920334 6.107561 2.170146 1.099172 9.561141 10.648988 9.623225 8.399426 9.013491 9.256987 10.489520 11.502511 10.576163 4.542401 4.675773 4.400869 4.336725 0.000000 3.140476 2.800842 9.859653 9.403744 9.254861 10.340037 5.341702 7.841375 4.434174 6.686720 2.147496 1.103906 9.839392 10.942444 9.613668 8.334001 9.487129 9.913955 10.317202 11.386809 10.224269 5.534648 5.098148 4.475663 5.041440 1.801558 0.000000 3.146422 2.802892 9.555621 9.307097 8.968574 10.215569 4.846112 7.506217 4.442330 6.289210 2.149003 1.103863 9.354780 10.653936 9.695888 8.245324 9.389226 9.496726 10.028622 11.262124 10.244367 4.830147 4.416716 4.726872 5.201780 1.802421 1.776607 0.000000 1.7960757 0.2661206 0.2397509 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= 146 146 146 146 146 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 5460 NPrTT= 27328 LenC2= 4796 LenP2D= 15741. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.27D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 146 146 146 146 146 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -540.017884455638 -540.046339305454 -0.028454849817 -540.225437097669 -0.179097792214 -539.588495943106 0.636941154562 -540.269685529868 -0.681189586762 -540.333978975738 -0.064293445870 -540.335298591559 -0.001319615821 -540.335362109654 -0.000063518095 -540.335374869155 -0.000012759501 -540.335381488031 -0.000006618876 -540.335382254283 -0.000000766251 -540.335382326446 -0.000000072163 -540.335382319444 0.000000007002 -540.335382366763 -0.000000047320 -540.335382371812 -0.000000005048 -540.335382371927 -0.000000000115 -540.335382371929 -0.000000000003 -540.335382372 17 5.381723048980e+02 -2.550863425846e+03 8.267274539941e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491460. IVT= 89742 IEndB= 89742 NGot= 939524096 MDV= 871823349 LenX= 871823349 LenY= 871799804 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.83946703e-02 -5.63361020e-01 1.35667758e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 8 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 0.011349921 -0.018185377 0.004623428 -0.027549967 0.063837870 -0.010599520 -0.004183135 0.000780049 0.000072040 0.003752969 0.000602369 0.000027852 -0.018370400 -0.013366833 0.002497506 0.000492171 0.004940702 0.002738385 0.011953717 0.006632894 -0.014955965 -0.029022843 -0.007247469 0.010589740 0.001871159 -0.004874824 0.005676343 0.027865057 0.004723837 -0.011378215 0.022552297 -0.047400933 0.007723890 0.019814969 -0.003232123 -0.005616204 0.001084542 -0.000112698 0.000225664 -0.001347171 -0.000297991 0.001881070 -0.001147024 -0.001642108 0.000773875 -0.000762898 -0.000588726 -0.000942636 -0.000984334 0.001980766 -0.002507192 0.001700557 0.002048924 0.001698070 0.001081029 0.002000563 -0.006231964 -0.006749586 -0.002246933 0.000891188 0.001209620 0.004879423 0.004337761 0.000171891 0.001576617 0.005060754 0.000403717 -0.005291630 0.005192519 -0.003770029 0.000331371 -0.000116668 -0.007447839 0.003348355 -0.000816590 -0.003524348 0.001228436 0.000830455 0.000060665 0.003071953 0.000217512 -0.000504710 0.002503517 -0.001893097 0.063837870 0.011973460 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -540.346045401288 -540.346058067887 -0.000012666599 -540.346058072239 -0.000000004353 -540.346058116841 -0.000000044602 -540.346058157757 -0.000000040916 -540.346058161913 -0.000000004156 -540.346058161963 -0.000000000050 -540.346058161978 -0.000000000015 -540.346058162 8 5.375267760231e+02 -2.530553494328e+03 8.169706936882e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491460. IVT= 89742 IEndB= 89742 NGot= 939524096 MDV= 871823349 LenX= 871823349 LenY= 871799804 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= 11628 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 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 -18.807219 -18.760808 -10.032117 -9.958117 -9.924131 -9.917402 -9.909569 -9.901227 -9.899530 -9.894667 -9.886223 -9.877965 -1.007294 -0.930630 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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 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 H 1S|2S|14 H 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0.0994 11.0090 -9.5473 -1.4617 -1.2155 -4.0118 0.0994 57.5868 -54.9088 26.6847 -14.4440 -20.2262 -2.7578 10.3759 -13.5705 13.6879 2.7311 -4391.5728 -792.5824 -325.2498 247.6394 267.5482 121.6414 -62.1131 351.8491 -76.5074 -1001.9407 -841.9136 -177.5646 -29.2603 134.7144 53.1025 0 -540.3460582 5.531E-9 1.991E-5 8.1849071,-7.0981687,-1.0867384,-0.903727,-2.9826672,0.0739193 C01 [X(C10H16O2)] -0.0048149 -0.5893945 0.0347704 @ -0.000017627 -0.000046553 -0.000023753 -0.000040923 0.000105299 0.000021239 -0.000014744 0.000007105 -0.000015372 0.000009090 0.000005889 0.000005616 -0.000026634 -0.000015578 -0.000002357 0.000004311 0.000002871 0.000007957 -0.000013791 0.000030177 0.000012028 -0.000009039 -0.000006535 -0.000009630 -0.000007319 -0.000015480 0.000010853 0.000034567 -0.000008415 -0.000022831 0.000049413 -0.000057049 -0.000003313 0.000060934 0.000010407 0.000008909 0.000000026 0.000003146 -0.000001635 0.000006192 -0.000001609 0.000001369 -0.000004449 -0.000007315 0.000002717 -0.000004911 -0.000004844 -0.000001887 0.000003148 -0.000003303 0.000000809 0.000014476 0.000007469 -0.000003036 -0.000001192 0.000000847 -0.000003964 -0.000007698 -0.000004860 0.000002604 0.000001892 -0.000002485 0.000008078 0.000003428 -0.000010678 -0.000003048 -0.000004071 0.000001395 -0.000000521 0.000010769 -0.000002688 0.000005666 -0.000010981 0.000003492 0.000004770 -0.000007006 -0.000003060 0.000007225 -0.000016255 0.000018503 -0.000006505 -0.000011605 -0.000006150 -0.000001987 152.1058 AuxInfo=1/0/N:6,12,4,3,5,8,10,7,9,11,2,1/CRV:6.2,7.2,10.3,11.1/rA:28OO1CCCCCC2CC2C3CHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;;s5;s1s7;s7s8;s1s2;s11;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s9;s9;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000249199 EM64L-G09RevD.01 3-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.1058 0 1 AuxInfo=1/0/N:6,12,4,3,5,8,10,7,9,11,2,1/CRV:6.2,7.2,10.3,11.1/rA:28OO1CCCCCC2CC2C3CHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;;s5;s1s7;s7s8;s1s2;s11;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s9;s9;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23824.inp" -scrdir="/scratch/" chk=000249199-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 000249199 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 16 16 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 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 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 (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| 0.000159 0.000036 0.062121 0.023226 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.757118e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 635.7099807573 152 352 152 46 46 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 28 28 28 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 0 152.1058 AuxInfo=1/0/N:6,12,4,3,5,8,10,7,9,11,2,1/CRV:6.2,7.2,10.3,11.1/rA:28OO1CCCCCC2CC2C3CHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;;s5;s1s7;s7s8;s1s2;s11;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s9;s9;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.334831 0.000000 7.239647 7.258362 0.000000 7.072521 6.754570 1.544400 0.000000 6.381510 6.876841 1.556212 2.593430 0.000000 8.275441 7.608931 2.568220 1.543693 3.967407 0.000000 2.492568 3.313878 5.020279 5.171526 4.185459 6.412465 0.000000 4.953799 5.520158 2.541421 3.127141 1.476350 4.548111 2.709117 0.000000 1.490902 2.764332 5.823164 5.670383 4.948074 6.951642 1.546717 3.560960 0.000000 3.795860 4.450564 3.630181 3.965285 2.711711 5.310695 1.473851 1.235461 2.493059 0.000000 1.402064 1.252204 7.768360 7.428202 7.147611 8.442682 3.219193 5.719477 2.459527 4.554679 0.000000 2.401222 2.467255 9.242600 8.938148 8.572194 9.934608 4.508875 7.122031 3.786802 5.923482 1.513144 0.000000 7.309570 7.179292 1.107708 2.179846 2.185609 2.797545 4.964449 2.791760 5.990547 3.690370 7.732850 9.168223 0.000000 8.278769 8.356580 1.109040 2.180999 2.174694 2.802900 6.059439 3.466162 6.841774 4.631205 8.853560 10.327482 1.780610 0.000000 7.250919 7.096931 2.177568 1.109504 2.817535 2.183042 5.556461 3.466004 5.809357 4.342053 7.701702 9.211159 3.092949 2.529248 0.000000 6.115716 5.662265 2.174013 1.107295 2.818000 2.183560 4.330839 2.783362 4.771106 3.313306 6.378692 7.886568 2.529728 3.090905 1.775661 0.000000 6.597726 7.231835 2.185631 2.826141 1.109347 4.258285 4.670049 2.117204 5.126385 3.254878 7.450285 8.875109 3.096660 2.515720 2.595842 3.152381 0.000000 6.945028 7.619456 2.189278 3.535350 1.108482 4.752809 4.662839 2.114590 5.582813 3.240505 7.790790 9.150491 2.533927 2.454653 3.798534 3.843292 1.774945 0.000000 8.344657 7.529946 2.835802 2.197536 4.289894 1.106423 6.385970 4.721912 7.103158 5.375367 8.411468 9.866287 2.612151 3.170575 3.108900 2.546617 4.821760 4.962269 0.000000 9.217725 8.671275 2.835842 2.200610 4.288400 1.106741 7.280066 5.156691 7.846113 6.068901 9.464185 10.964362 3.159527 2.617264 2.552083 3.110843 4.475688 4.924625 1.786463 0.000000 8.408668 7.539994 3.531947 2.201896 4.788321 1.105365 6.800163 5.209388 7.144135 5.837442 8.458046 9.932452 3.814294 3.817472 2.529255 2.532534 4.950746 5.675760 1.786196 1.787214 0.000000 2.667824 3.936959 5.679002 6.049627 4.691458 7.312999 1.107054 3.268687 2.173449 2.128608 3.550630 4.573297 5.558236 6.657864 6.443353 5.293707 5.204947 4.938472 7.240711 8.125362 7.783882 0.000000 2.766048 2.795165 5.223822 5.258154 4.686428 6.300735 1.106274 3.263528 2.172280 2.125443 2.991340 4.279489 4.986234 6.309472 5.801487 4.322837 5.305079 5.204010 6.117856 7.246766 6.633920 1.784314 0.000000 2.129165 2.465133 5.612734 5.175623 4.961478 6.361884 2.193667 3.689801 1.103469 2.801176 2.595857 4.045590 5.843764 6.641398 5.265371 4.209251 5.075160 5.769076 6.571148 7.301489 6.410096 3.093729 2.494666 0.000000 2.060441 3.768289 5.978378 5.919150 4.893173 7.317619 2.200004 3.631941 1.100482 2.761267 3.294614 4.435347 6.295150 6.906834 5.891546 5.152599 4.879469 5.461731 7.592615 8.118799 7.548480 2.546516 3.098229 1.813604 0.000000 2.429638 3.342184 9.591509 9.404890 8.761020 10.512566 4.686939 7.308888 3.920334 6.107560 2.170146 1.099172 9.561141 10.648988 9.623225 8.399426 9.013491 9.256986 10.489520 11.502510 10.576163 4.542401 4.675772 4.400870 4.336725 0.000000 3.140476 2.800843 9.859654 9.403745 9.254861 10.340037 5.341702 7.841375 4.434174 6.686720 2.147496 1.103905 9.839392 10.942445 9.613669 8.334001 9.487129 9.913955 10.317203 11.386809 10.224270 5.534648 5.098148 4.475664 5.041440 1.801557 0.000000 3.146422 2.802892 9.555621 9.307098 8.968574 10.215569 4.846112 7.506216 4.442330 6.289210 2.149003 1.103863 9.354780 10.653936 9.695888 8.245325 9.389226 9.496725 10.028622 11.262123 10.244367 4.830147 4.416716 4.726873 5.201780 1.802421 1.776607 0.000000 C10H16O2 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 0 152.1058 AuxInfo=1/0/N:6,12,4,3,5,8,10,7,9,11,2,1/CRV:6.2,7.2,10.3,11.1/rA:28OO1CCCCCC2CC2C3CHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;;s5;s1s7;s7s8;s1s2;s11;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s9;s9;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7960759 0.2661206 0.2397509 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= 5460 NPrTT= 27328 LenC2= 4796 LenP2D= 15741. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.27D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 146 146 146 146 146 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -540.038739797075 -540.137225221618 -0.098485424544 -540.176772909994 -0.039547688375 -539.810823534989 0.365949375004 -540.317741543316 -0.506918008326 -540.344038398555 -0.026296855239 -540.346000316428 -0.001961917874 -540.346082924438 -0.000082608010 -540.346093246447 -0.000010322008 -540.346101321833 -0.000008075386 -540.346090024815 0.000011297018 -540.346090093337 -0.000000068522 -540.346090090486 0.000000002851 -540.346090114509 -0.000000024024 -540.346090123155 -0.000000008646 -540.346090123193 -0.000000000038 -540.346090123210 -0.000000000017 -540.346090123223 -0.000000000013 -540.346090123 18 5.375266429539e+02 -2.530553330454e+03 8.169706166196e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491716. IVT= 89998 IEndB= 89998 NGot= 939524096 MDV= 871823093 LenX= 871823093 LenY= 871799548 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= 11628 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69409962. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 5.60D-15 1.15D-09 XBig12= 1.80D+02 7.00D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 5.60D-15 1.15D-09 XBig12= 1.29D+02 3.09D+00. 84 vectors produced by pass 2 Test12= 5.60D-15 1.15D-09 XBig12= 4.60D-01 8.49D-02. 84 vectors produced by pass 3 Test12= 5.60D-15 1.15D-09 XBig12= 8.72D-05 1.05D-03. 39 vectors produced by pass 4 Test12= 5.60D-15 1.15D-09 XBig12= 6.89D-09 6.89D-06. 4 vectors produced by pass 5 Test12= 5.60D-15 1.15D-09 XBig12= 2.28D-13 6.42D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 379 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 159.521 5.683 102.488 -6.391 -3.066 84.158 237.493 7.829 170.924 -16.023 -13.328 136.048 (Enter /mnt/data/applications/G09/g09/l716.exe) PT869.300S Sat Feb 3 22:54:28 2018 -18.80723 -18.76082 -10.03213 -9.95813 -9.92414 -9.91740 -9.90957 -9.90122 -9.89952 -9.89466 -9.88622 -9.87797 -1.00730 -0.93064 -0.73605 -0.72522 -0.69049 -0.67450 -0.63698 -0.59692 -0.57028 -0.51737 -0.50354 -0.45089 -0.44668 -0.42564 -0.42024 -0.40560 -0.39575 -0.39274 -0.38253 -0.37613 -0.37200 -0.35957 -0.34111 -0.33729 -0.32832 -0.31750 -0.29980 -0.29621 -0.28450 -0.27791 -0.26236 -0.22925 -0.21838 -0.21713 -0.04720 0.01625 0.02255 0.05612 0.08689 0.09340 0.10407 0.10890 0.12003 0.12816 0.13153 0.13380 0.14316 0.14766 0.15544 0.15711 0.16173 0.16614 0.17122 0.18121 0.18349 0.19735 0.20571 0.20742 0.20971 0.21760 0.23065 0.23683 0.24668 0.24908 0.25614 0.26317 0.26999 0.27591 0.28602 0.29034 0.29758 0.30475 0.30856 0.32282 0.34170 0.36132 0.36423 0.36984 0.39374 0.40496 0.40972 0.41217 0.43047 0.46419 0.47070 0.48358 0.50203 0.51897 0.53459 0.54005 0.58977 0.61673 0.63061 0.67126 0.67490 0.72769 0.77573 0.80655 0.84114 0.86452 0.86700 0.86763 0.89464 0.92020 0.93301 0.95245 0.97659 0.98233 0.99949 1.01426 1.05090 1.05201 1.07915 1.08904 1.09915 1.11634 1.11985 1.13349 1.16732 1.20594 1.22444 1.24578 1.28596 1.30538 1.34513 1.38623 1.63109 1.69625 22.35100 22.38617 22.51600 22.53582 22.60204 22.60499 22.63956 22.65897 22.67034 22.85903 41.50033 41.51789 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 O O 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 -0.259570 -0.245363 -0.337815 -0.350778 -0.480337 -0.688988 -0.467270 0.013279 -0.302514 -0.059612 0.294872 -0.755509 0.203193 0.193051 0.188909 0.223335 0.224406 0.232956 0.211717 0.204913 0.218148 0.243837 0.263605 0.244644 0.238265 0.253398 0.248485 0.246744 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O C C C C C C C C C C -0.259570 -0.245363 0.058429 0.061465 -0.022976 -0.054210 0.040173 0.013279 0.180395 -0.059612 0.294872 -0.006883 0.00000 2.99617111e-02 -5.72705952e-01 1.40100158e-01 1.59520972e+02 5.68304620e+00 1.02488198e+02 -6.39137038e+00 -3.06563843e+00 8.41575287e+01 -30.7946 -6.6381 -0.0008 0.0004 0.0009 0.8762 6.9929 21.5584 25.2934 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -30.7886 18.1480 24.6123 56.1818 61.3614 79.2227 86.8588 123.0706 154.0543 224.0932 233.4894 256.0829 280.6533 306.4832 321.7180 375.2500 412.4353 467.5950 537.0810 579.6415 619.1711 719.3047 754.0498 773.2597 802.9413 809.0328 878.3072 927.5358 951.6341 990.0037 1001.5527 1036.6212 1047.6884 1060.1157 1064.8054 1097.2206 1109.8665 1165.6930 1194.3914 1208.9312 1211.3857 1232.5762 1284.3207 1286.9002 1290.5850 1300.6122 1321.8213 1357.4096 1368.1418 1384.6946 1390.5216 1451.2769 1455.8141 1456.4850 1458.0894 1463.1114 1465.7335 1474.9689 1479.2184 1486.7477 1646.9361 2277.3440 2964.7008 2969.3674 2972.4610 2977.1017 2989.9339 3008.6988 3012.2339 3019.3755 3040.1605 3043.7306 3043.9411 3069.7426 3072.9394 3096.4607 3126.4677 3140.1035 1.0809 4.1347 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