Gaussian 09 GINC-KIMIK2035 CBGUSER 000254291 EM64L-G09RevD.01 14-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 192.12659999999994 0 1 AuxInfo=1/0/N:13,15,14,9,8,12,4,7,5,6,11,10,3,2,1/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:31OOO1CC3C3C3C3CC3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s5;s6;s1s7;s2s10;s8s11;s9;s1;s2;s4;s4;s7;s8;s9;s9;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7349.inp" -scrdir="/scratch/" chk=000254291.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 000254291 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 16 16 16 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 3 4 4 4 4 5 5 6 7 7 8 8 9 9 9 10 11 12 13 13 13 14 14 14 15 15 15 10 14 11 15 6 5 6 16 17 7 8 9 10 18 12 19 13 20 21 11 12 22 23 24 25 26 27 28 29 30 31 1.3733 1.4499 1.3772 1.4483 1.2092 1.4994 1.5241 1.1098 1.1144 1.4159 1.3898 1.5121 1.3858 1.0868 1.4101 1.0874 1.5221 1.1085 1.1137 1.4373 1.386 1.0863 1.0969 1.1003 1.0951 1.0936 1.0935 1.0982 1.0933 1.0934 1.0984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 5 5 5 6 6 16 4 4 7 3 3 4 5 5 10 5 5 12 6 6 6 13 13 20 1 1 7 2 2 10 8 8 11 9 9 9 23 23 24 1 1 1 26 26 27 2 2 2 29 29 30 1 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 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 15 15 15 14 15 6 16 17 16 17 17 7 8 8 4 9 9 10 18 18 12 19 19 13 20 21 20 21 21 7 11 11 10 12 12 11 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 117.1662 116.9491 112.5456 111.771 109.884 108.806 109.0657 104.4272 118.7201 121.0045 120.2754 120.3569 123.8433 115.7998 119.5 119.2446 121.2543 120.6334 120.7432 118.6229 112.1926 110.5858 108.0258 110.6038 110.3674 104.7775 126.7632 113.1409 120.0957 113.0649 127.0823 119.8528 119.6427 119.1108 121.2465 111.6024 111.091 111.4821 106.5797 107.9164 107.95 110.4567 110.457 101.4083 112.0104 111.0113 111.0252 110.4889 110.5117 101.4082 112.0686 110.9521 110.9336 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 10 10 10 15 15 11 11 11 6 6 16 16 17 17 5 5 16 16 17 17 4 4 8 8 4 4 7 7 3 3 3 4 4 4 5 5 18 18 5 5 19 19 6 6 6 20 20 20 21 21 21 1 1 7 7 2 2 10 10 1 1 1 1 1 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 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 10 10 14 14 14 11 11 15 15 15 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 12 12 12 12 7 11 26 27 28 10 12 29 30 31 7 8 7 8 7 8 3 9 3 9 3 9 10 18 10 18 12 19 12 19 13 20 21 13 20 21 1 11 1 11 11 22 11 22 23 24 25 23 24 25 23 24 25 2 12 2 12 8 22 8 22 1.0383 -179.1472 61.8647 -62.6121 179.6183 178.9628 -1.1442 62.7697 -61.8435 -179.5311 66.8156 -113.2226 -170.3883 9.5734 -54.9371 125.0247 -130.8914 49.0826 104.6637 -75.3622 -8.6753 171.2987 179.9031 0.2767 -0.0589 -179.6854 -179.8551 -0.1218 0.1061 179.8394 -18.4281 -142.4287 103.4449 161.5989 37.5983 -76.5282 179.8362 0.0334 -0.545 179.6522 -0.1277 179.795 -179.8666 0.0562 -68.0287 50.7654 171.2137 55.9618 174.7559 -64.7957 171.4446 -69.7613 50.6871 0.0176 -179.884 179.8457 -0.0558 -179.7851 0.2939 0.1013 -179.8197 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 155 186 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 31 31 31 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= 7503 NPrTT= 38038 LenC2= 6868 LenP2D= 22699. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 4.61D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00124 0.00176 0.00349 0.00710 0.01014 0.01052 0.01529 0.01838 0.01958 0.01977 0.01988 0.02022 0.02067 0.02072 0.02098 0.02162 0.02175 0.02866 0.03766 0.04960 0.05475 0.05598 0.05665 0.06740 0.09396 0.09879 0.09907 0.10084 0.10603 0.10611 0.13047 0.13321 0.15312 0.15629 0.15976 0.15999 0.16000 0.16003 0.16004 0.16013 0.16032 0.16063 0.16193 0.16717 0.20781 0.22113 0.22637 0.23211 0.23579 0.24583 0.24992 0.25001 0.25185 0.25280 0.26429 0.29372 0.30013 0.30688 0.31525 0.32075 0.32167 0.32453 0.32686 0.33084 0.33709 0.33867 0.33895 0.34057 0.34220 0.34407 0.34416 0.34429 0.34974 0.35177 0.35241 0.36343 0.38055 0.38427 0.39873 0.40996 0.42664 0.46313 0.47384 0.48303 0.50002 0.51790 0.90203 RFO step: Lambda=-2.75477072D-08. 1 2 3 0.00187405 0.00000332 0.00000000 0.00000293 0.00000021 0.00000021 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 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 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 2.64169 2.76977 2.64483 2.76600 2.38219 2.89235 2.90913 2.08827 2.08900 2.68672 2.66213 2.88728 2.66309 2.06873 2.67834 2.07122 2.90593 2.10076 2.09585 2.71123 2.66559 2.06739 2.08486 2.08599 2.08716 2.09283 2.09245 2.07807 2.09375 2.09368 2.07821 2.04433 2.04303 1.92486 1.91107 1.92837 1.92323 1.87812 1.89784 2.08482 2.12083 2.07749 2.10817 2.13879 2.03587 2.11199 2.06996 2.10120 2.10405 2.09497 2.08411 1.99182 1.86861 1.88161 1.93097 1.94625 1.83628 2.17745 2.01767 2.08806 2.02043 2.18272 2.08003 2.10472 2.08165 2.09681 1.93474 1.93353 1.93330 1.86997 1.89758 1.89291 1.94363 1.94419 1.83104 1.91032 1.91613 1.91720 1.94470 1.94459 1.83141 1.91170 1.91496 1.91500 -0.00281 3.13774 1.07437 -1.06366 -3.13702 3.14094 0.00108 1.07190 -1.06897 -3.14012 1.07763 -2.05375 -3.08643 0.06538 -0.99656 2.15525 -1.60503 1.50837 2.56627 -0.60351 0.49956 -2.67023 -3.13710 -0.00440 -0.00547 3.12723 3.13915 -0.01405 0.00773 3.13772 0.15883 -1.98406 2.33109 -2.95404 1.18626 -0.78177 3.14121 0.00070 0.00867 -3.13184 -0.00529 3.13373 -3.13535 0.00367 -1.00250 1.07112 -3.11063 1.10603 -3.10353 -1.00210 -3.13981 -1.06618 1.03525 0.00444 -3.13877 -3.13814 0.00184 3.14023 0.00124 0.00042 -3.13857 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 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 -0.00001 -0.00004 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00003 0.00002 0.00000 0.00001 0.00003 -0.00004 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00004 0.00005 -0.00004 0.00005 0.00004 -0.00010 -0.00004 0.00001 -0.00005 0.00004 -0.00010 0.00003 -0.00002 -0.00005 0.00000 -0.00003 0.00001 0.00007 -0.00008 0.00003 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00006 0.00007 -0.00023 0.00007 -0.00004 0.00014 -0.00002 0.00008 0.00006 -0.00006 0.00000 -0.00013 0.00001 0.00012 -0.00002 0.00005 -0.00003 0.00001 -0.00005 0.00004 0.00011 0.00007 -0.00005 -0.00005 -0.00002 -0.00007 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00004 -0.00002 0.00004 -0.00001 0.00002 -0.00006 0.00001 0.00000 0.00003 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00002 -0.00001 0.00000 -0.00002 -0.00002 0.00003 0.00001 0.00005 0.00003 0.00004 0.00001 0.00004 -0.00004 -0.00007 -0.00006 0.00004 0.00001 0.00011 0.00008 0.00023 0.00021 0.00044 0.00031 0.00041 0.00028 0.00024 0.00011 -0.00001 0.00011 0.00002 0.00014 0.00004 -0.00002 0.00001 -0.00005 0.00125 0.00119 0.00126 0.00138 0.00132 0.00139 -0.00004 -0.00001 -0.00016 -0.00013 -0.00005 -0.00008 0.00001 -0.00002 0.00059 0.00053 0.00053 0.00071 0.00066 0.00066 0.00059 0.00053 0.00053 0.00003 0.00000 0.00000 -0.00003 0.00002 0.00005 0.00006 0.00009 -0.00008 -0.00005 -0.00008 -0.00004 -0.00001 0.00004 -0.00008 0.00000 -0.00001 -0.00003 0.00000 -0.00005 -0.00003 0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 0.00005 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00005 -0.00004 -0.00013 -0.00001 -0.00007 0.00005 0.00018 -0.00001 -0.00002 -0.00003 0.00005 0.00005 0.00013 -0.00019 -0.00001 -0.00005 0.00006 -0.00004 0.00004 0.00000 0.00001 0.00001 -0.00007 0.00009 -0.00003 -0.00001 -0.00004 0.00005 -0.00001 0.00003 -0.00004 0.00001 0.00000 0.00001 -0.00001 -0.00006 -0.00004 0.00003 0.00009 0.00000 -0.00002 0.00000 0.00002 0.00004 -0.00003 -0.00002 0.00000 0.00001 0.00001 0.00003 -0.00002 -0.00001 -0.00001 -0.00034 -0.00032 0.00039 0.00042 0.00039 0.00023 0.00017 -0.00010 -0.00008 -0.00009 0.00003 0.00020 -0.00001 0.00017 -0.00007 0.00010 0.00248 0.00244 0.00255 0.00251 0.00243 0.00238 0.00009 -0.00015 -0.00008 -0.00032 -0.00011 -0.00006 0.00006 0.00012 -0.00057 -0.00070 -0.00066 -0.00053 -0.00066 -0.00062 0.00006 0.00004 0.00031 0.00028 0.00000 0.00006 -0.00005 0.00000 0.00072 0.00076 0.00074 0.00081 0.00085 0.00083 0.00083 0.00087 0.00085 -0.00006 0.00000 -0.00003 0.00002 0.00002 -0.00004 -0.00005 -0.00010 -0.00001 -0.00008 -0.00003 -0.00008 0.00004 0.00008 -0.00017 -0.00003 0.00000 -0.00008 0.00004 -0.00016 0.00000 -0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00008 -0.00003 0.00003 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00036 0.00006 -0.00012 0.00019 0.00016 0.00008 0.00004 -0.00009 0.00005 -0.00008 0.00014 -0.00007 -0.00003 0.00000 0.00003 -0.00003 -0.00001 0.00004 0.00012 0.00008 -0.00012 0.00004 -0.00005 -0.00008 -0.00005 0.00004 0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00005 -0.00003 -0.00002 -0.00005 0.00005 0.00003 0.00001 -0.00002 0.00003 0.00003 0.00003 -0.00004 -0.00004 -0.00001 0.00002 0.00003 0.00002 -0.00002 -0.00002 -0.00002 -0.00031 -0.00031 0.00044 0.00045 0.00042 0.00025 0.00021 -0.00014 -0.00014 -0.00014 0.00007 0.00021 0.00011 0.00025 0.00016 0.00031 0.00292 0.00275 0.00296 0.00279 0.00266 0.00250 0.00008 -0.00004 -0.00006 -0.00019 -0.00007 -0.00008 0.00007 0.00006 0.00068 0.00049 0.00060 0.00085 0.00066 0.00078 0.00002 0.00003 0.00015 0.00015 -0.00005 -0.00002 -0.00004 -0.00001 0.00130 0.00129 0.00127 0.00152 0.00151 0.00148 0.00141 0.00140 0.00138 -0.00003 0.00000 -0.00003 0.00000 0.00004 0.00002 0.00001 -0.00001 2.64167 2.76969 2.64481 2.76592 2.38223 2.89243 2.90896 2.08824 2.08900 2.68664 2.66217 2.88712 2.66309 2.06873 2.67831 2.07122 2.90592 2.10077 2.09593 2.71119 2.66562 2.06739 2.08486 2.08599 2.08714 2.09283 2.09244 2.07807 2.09375 2.09368 2.07821 2.04434 2.04306 1.92450 1.91113 1.92825 1.92342 1.87828 1.89792 2.08486 2.12074 2.07754 2.10809 2.13893 2.03580 2.11196 2.06996 2.10123 2.10402 2.09496 2.08415 1.99195 1.86868 1.88149 1.93101 1.94620 1.83621 2.17740 2.01771 2.08808 2.02045 2.18269 2.08004 2.10471 2.08170 2.09678 1.93472 1.93348 1.93336 1.87000 1.89759 1.89289 1.94366 1.94423 1.83107 1.91028 1.91609 1.91719 1.94472 1.94462 1.83143 1.91167 1.91493 1.91497 -0.00311 3.13743 1.07481 -1.06322 -3.13660 3.14119 0.00129 1.07176 -1.06911 -3.14026 1.07769 -2.05354 -3.08633 0.06563 -0.99639 2.15556 -1.60212 1.51112 2.56923 -0.60072 0.50222 -2.66773 -3.13702 -0.00444 -0.00553 3.12705 3.13908 -0.01413 0.00781 3.13779 0.15950 -1.98357 2.33169 -2.95318 1.18692 -0.78100 3.14123 0.00073 0.00882 -3.13169 -0.00534 3.13370 -3.13539 0.00365 -1.00120 1.07242 -3.10936 1.10755 -3.10202 -1.00061 -3.13840 -1.06478 1.03663 0.00442 -3.13877 -3.13817 0.00184 3.14028 0.00126 0.00043 -3.13858 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000008 0.009827 0.001874 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.400812e-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 R28 R29 R30 R31 1 1 2 2 3 4 4 4 4 5 5 6 7 7 8 8 9 9 9 10 11 12 13 13 13 14 14 14 15 15 15 10 14 11 15 6 5 6 16 17 7 8 9 10 18 12 19 13 20 21 11 12 22 23 24 25 26 27 28 29 30 31 1.3979 1.4657 1.3996 1.4637 1.2606 1.5306 1.5394 1.1051 1.1055 1.4217 1.4087 1.5279 1.4092 1.0947 1.4173 1.096 1.5378 1.1117 1.1091 1.4347 1.4106 1.094 1.1033 1.1039 1.1045 1.1075 1.1073 1.0997 1.108 1.1079 1.0997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 11 5 5 5 6 6 16 4 4 7 3 3 4 5 5 10 5 5 12 6 6 6 13 13 20 1 1 7 2 2 10 8 8 11 9 9 9 23 23 24 1 1 1 26 26 27 2 2 2 29 29 30 1 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 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 15 15 15 14 15 6 16 17 16 17 17 7 8 8 4 9 9 10 18 18 12 19 19 13 20 21 20 21 21 7 11 11 10 12 12 11 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 117.1316 117.0569 110.2861 109.4963 110.4875 110.1931 107.6082 108.7383 119.4514 121.5148 119.0313 120.7891 122.5436 116.6466 121.0084 118.5997 120.39 120.5531 120.0331 119.4105 114.1231 107.0633 107.8083 110.6366 111.5121 105.2114 124.759 115.6038 119.6372 115.7621 125.0609 119.1769 120.5918 119.2698 120.1382 110.8526 110.7832 110.7701 107.1414 108.7235 108.4556 111.3619 111.3941 104.9108 109.4532 109.7861 109.8475 111.4229 111.4169 104.932 109.5322 109.719 109.7213 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 10 10 10 15 15 11 11 11 6 6 16 16 17 17 5 5 16 16 17 17 4 4 8 8 4 4 7 7 3 3 3 4 4 4 5 5 18 18 5 5 19 19 6 6 6 20 20 20 21 21 21 1 1 7 7 2 2 10 1 1 1 1 1 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 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 10 10 14 14 14 11 11 15 15 15 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 12 12 12 7 11 26 27 28 10 12 29 30 31 7 8 7 8 7 8 3 9 3 9 3 9 10 18 10 18 12 19 12 19 13 20 21 13 20 21 1 11 1 11 11 22 11 22 23 24 25 23 24 25 23 24 25 2 12 2 12 8 22 8 -0.1608 179.7793 61.557 -60.9434 -179.7382 179.9628 0.0617 61.4151 -61.2472 -179.9158 61.7434 -117.6711 -176.8396 3.746 -57.0986 123.4869 -91.9616 86.4232 147.0365 -34.5787 28.6226 -152.9927 -179.7424 -0.2519 -0.3134 179.1772 179.86 -0.8049 0.4431 179.7783 9.1002 -113.6783 133.5617 -169.2537 67.9677 -44.7923 179.978 0.0401 0.4966 -179.4413 -0.303 179.5493 -179.6423 0.21 -57.4392 61.3709 -178.226 63.371 -177.819 -57.4158 -179.8979 -61.0879 59.3152 0.2546 -179.8381 -179.802 0.1053 179.9221 0.0711 0.0242 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.12659999999994 AuxInfo=1/0/N:13,15,14,9,8,12,4,7,5,6,11,10,3,2,1/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:31OOO1CC3C3C3C3CC3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s5;s6;s1s7;s2s10;s8s11;s9;s1;s2;s4;s4;s7;s8;s9;s9;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.516557 0.000000 6.035885 7.324695 0.000000 4.974290 5.671576 2.376521 0.000000 3.725546 4.173611 3.498999 1.499418 0.000000 5.435600 6.393847 1.209199 1.524104 2.514673 0.000000 2.466732 3.635959 3.845500 2.508649 1.415884 3.128514 0.000000 4.165142 3.727324 4.661538 2.515246 1.389757 3.544116 2.433155 0.000000 5.617250 6.240935 2.405227 2.572025 2.983811 1.512081 3.606914 3.600334 0.000000 1.373337 2.348096 5.173583 3.781771 2.420269 4.404540 1.385833 2.798962 4.589773 0.000000 2.345900 1.377238 6.047561 4.303158 2.803785 5.084108 2.446197 2.417184 5.026380 1.437276 0.000000 3.631574 2.473817 5.832172 3.813221 2.432487 4.735059 2.822118 1.410121 4.607590 2.443361 1.386015 0.000000 6.840505 7.590575 2.815892 3.886324 4.484565 2.518306 4.983479 5.105213 1.522102 5.949829 6.446190 6.073830 0.000000 1.449857 3.963946 5.785639 5.220756 4.284364 5.468573 2.870449 5.083646 5.846807 2.409635 3.685182 4.848301 6.901868 0.000000 3.962766 1.448337 8.389412 6.566194 5.088309 7.360480 4.850027 4.283497 7.071341 3.684078 2.408830 2.875416 8.415433 5.407520 0.000000 5.864758 6.204729 2.993699 1.109791 2.171237 2.155238 3.441364 2.638300 2.947120 4.585833 4.831656 4.043906 4.164615 6.244348 6.906547 0.000000 5.142510 6.119108 2.504267 1.114355 2.150962 2.162001 2.773522 3.268079 3.504340 4.089631 4.794002 4.466225 4.672789 5.184036 7.099837 1.757746 0.000000 2.776969 4.507341 3.392265 2.692448 2.165522 3.010066 1.086832 3.409596 3.742531 2.159780 3.442597 3.908760 4.933459 2.593796 5.810560 3.767654 2.663502 0.000000 5.251418 4.617532 4.909900 2.740511 2.158461 3.769821 3.424465 1.087413 3.756671 3.886330 3.392375 2.154071 5.173202 6.154377 4.934361 2.402750 3.552869 4.313187 0.000000 5.963363 6.144090 3.220215 2.698798 2.992426 2.166555 3.933370 3.184139 1.108532 4.795627 4.921431 4.224373 2.175586 6.423450 6.773624 2.698513 3.769716 4.324357 3.070009 0.000000 4.762886 5.430451 3.004416 2.945850 2.823072 2.137522 3.093271 3.420630 1.113722 3.852124 4.324938 4.140429 2.176502 5.043251 6.324800 3.545219 3.851242 3.296403 3.842699 1.760405 0.000000 4.504574 2.785129 6.746180 4.672561 3.406746 5.603224 3.908223 2.158474 5.340714 3.440039 2.159433 1.086318 6.755299 5.809920 2.602330 4.707678 5.364362 4.994711 2.459538 4.782183 4.923849 0.000000 7.730039 8.398414 3.016216 4.146351 5.000010 2.857839 5.693113 5.561401 2.179293 6.751731 7.190830 6.663377 1.096891 7.800497 9.160602 4.180708 4.875796 5.647101 5.438122 2.509203 3.096560 7.284351 0.000000 6.854558 7.945090 2.588461 4.223328 4.868108 2.718805 5.116236 5.708334 2.175472 6.122983 6.832343 6.648128 1.100268 6.686841 8.906422 4.692681 4.815675 4.837115 5.918015 3.095064 2.591994 7.433122 1.761397 0.000000 7.146642 7.709371 3.873689 4.727648 5.088172 3.469837 5.535133 5.520743 2.176413 6.313467 6.678790 6.319509 1.095068 7.301516 8.438735 4.975148 5.603513 5.588182 5.581538 2.562324 2.473847 6.901902 1.772393 1.775504 0.000000 2.099114 4.477426 5.604839 4.993652 4.220265 5.396817 2.865377 5.140189 6.045353 2.721977 4.042415 5.073980 7.144865 1.093577 5.897900 6.008967 4.732947 2.406962 6.169567 6.626241 5.401578 6.069613 7.946766 6.904061 7.686563 0.000000 2.099063 4.491006 5.169449 4.990873 4.221684 4.936622 2.862815 5.147642 5.214619 2.727250 4.054472 5.086263 6.109183 1.093506 5.921222 6.060498 5.044977 2.397285 6.178234 5.917409 4.384410 6.085023 7.049384 5.800761 6.478736 1.813285 0.000000 1.984465 4.271939 6.832036 6.313437 5.326609 6.539438 3.923554 6.020440 6.843830 3.247372 4.327253 5.609253 7.843244 1.098233 5.654331 7.327127 6.269882 3.691061 7.104159 7.418342 5.977893 6.486663 8.781509 7.592330 8.168688 1.806452 1.806544 0.000000 4.490003 2.097975 8.335427 6.579096 5.153279 7.244980 5.089335 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13230 0.85935 0.94698 0.89212 1.20290 0.98666 1.25630 0.38394 0.14103 0.42924 1.13231 0.85934 0.94728 0.89135 1.07653 1.11075 1.25711 0.26111 0.26212 0.43032 1.13245 0.85921 0.97606 0.83091 1.10028 1.06081 1.24405 0.31806 0.24170 0.40869 1.17420 0.81406 0.72132 0.72583 0.87671 0.94162 0.89303 0.09860 0.28308 0.16211 1.17432 0.81396 0.75220 0.37482 0.87273 0.91875 0.81959 -0.09103 -0.28506 0.08961 1.17463 0.81382 0.79747 0.32932 0.78583 0.81294 0.86930 0.07431 0.06390 0.05732 1.17424 0.81400 0.73984 0.55319 0.89059 0.93616 0.84350 0.12554 0.20697 0.24239 1.17432 0.81403 0.74559 0.55590 0.88948 0.92465 0.82556 0.17923 0.14398 0.23932 1.17422 0.81417 0.72552 0.63238 0.90145 0.90610 0.88882 0.10935 0.18624 0.13637 1.17436 0.81388 0.77261 0.29664 0.88852 0.84831 0.83053 0.06350 -0.06363 0.16085 1.17435 0.81391 0.77152 0.31238 0.78708 0.94653 0.83507 0.02514 -0.00009 0.15678 1.17427 0.81408 0.74501 0.51263 0.89929 0.92672 0.83318 0.08459 0.13590 0.21678 1.17420 0.81437 0.72422 0.68469 0.87549 0.93749 0.91238 0.13771 0.22939 0.21169 1.17432 0.81427 0.75175 0.68187 0.96376 0.71274 0.97623 0.19911 0.07089 0.19427 1.17432 0.81427 0.75164 0.67995 0.91441 0.76374 0.97518 0.18675 0.08584 0.19443 0.50690 0.26259 0.50458 0.25553 0.51784 0.21642 0.52076 0.24143 0.50948 0.25581 0.50313 0.24588 0.51900 0.23498 0.51322 0.26764 0.50894 0.24992 0.51457 0.26846 0.51687 0.25888 0.51709 0.25976 0.51373 0.23962 0.51726 0.26223 0.51702 0.26123 0.51390 0.23957 1.7303 -2.3515 -0.4838 2.9593 -97.3053 -77.6834 -90.1920 4.2997 2.3770 -3.3958 -8.9118 10.7102 -1.7984 4.2997 2.3770 -3.3958 128.3098 -1.3780 -42.2870 66.9365 -68.4563 -30.9196 17.7246 -4.1832 -22.5279 15.7296 -3774.7523 -1052.3278 -577.3250 223.2678 216.5492 201.3776 -8.5748 165.9552 24.4611 -785.4858 -709.3313 -277.7119 -26.9359 52.5339 69.6349 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 0 192.12659999999994 AuxInfo=1/0/N:13,15,14,9,8,12,4,7,5,6,11,10,3,2,1/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:31OOO1CC3C3C3C3CC3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s5;s6;s1s7;s2s10;s8s11;s9;s1;s2;s4;s4;s7;s8;s9;s9;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.647141 0.000000 5.376258 6.909958 0.000000 5.037532 5.777587 2.438390 0.000000 3.773418 4.248054 3.273148 1.530566 0.000000 5.393275 6.452472 1.260602 1.539445 2.519200 0.000000 2.487263 3.699201 3.351846 2.550274 1.421749 3.092124 0.000000 4.226856 3.770360 4.548913 2.565406 1.408737 3.603019 2.439230 0.000000 6.262650 6.941793 2.448620 2.610377 3.357555 1.527880 4.110109 3.998922 0.000000 1.397922 2.400577 4.654971 3.855710 2.464083 4.400163 1.409247 2.831492 5.214552 0.000000 2.397092 1.399586 5.645236 4.381710 2.851300 5.113605 2.458466 2.456292 5.659660 1.434719 0.000000 3.693916 2.493332 5.587154 3.867554 2.454229 4.778245 2.819274 1.417315 5.130628 2.453841 1.410569 0.000000 6.843763 7.751954 2.861470 3.970073 4.592162 2.572855 5.017501 5.297396 1.537753 6.016515 6.584435 6.257255 0.000000 1.465701 4.112508 4.986365 5.231242 4.295176 5.344601 2.873527 5.118933 6.381249 2.443612 3.737288 4.896694 6.778306 0.000000 4.110604 1.463706 8.030412 6.644923 5.139435 7.410907 4.899971 4.296526 7.715624 3.737358 2.442329 2.879539 8.590062 5.575654 0.000000 5.910609 6.264209 3.273887 1.105066 2.166283 2.183006 3.456163 2.641568 2.720331 4.628937 4.873989 4.055823 4.231749 6.248082 6.930155 0.000000 5.221656 6.236099 2.574051 1.105451 2.179228 2.149770 2.838747 3.306034 3.476767 4.180614 4.876207 4.514543 4.710850 5.220931 7.188233 1.796679 0.000000 2.767595 4.577375 2.767556 2.723811 2.170225 2.928717 1.094726 3.423796 4.165943 2.178369 3.456043 3.913871 4.883763 2.554167 5.872177 3.790229 2.736390 0.000000 5.322403 4.663072 4.971770 2.780284 2.175186 3.859988 3.436983 1.096045 4.006575 3.927492 3.442637 2.176183 5.416464 6.193730 4.942686 2.395061 3.571081 4.332536 0.000000 7.180399 7.715739 3.094808 2.898278 3.921100 2.137059 4.890847 4.425574 1.111675 6.049117 6.394937 5.681763 2.192141 7.327486 8.390363 2.619714 3.670662 4.976440 4.171864 0.000000 5.907086 6.207783 3.204511 2.736207 3.024919 2.144986 3.877430 3.320510 1.109078 4.775613 4.975951 4.335706 2.201257 6.269316 6.848692 2.731686 3.785045 4.208379 3.292646 1.764334 0.000000 4.571453 2.771039 6.571850 4.736960 3.437708 5.673397 3.913203 2.172986 5.846351 3.450593 2.176282 1.094016 6.984906 5.868358 2.559990 4.729777 5.418041 5.007736 2.490435 6.299917 4.946854 0.000000 7.399148 8.560907 2.750755 4.322020 5.175817 2.826228 5.533613 6.048609 2.188538 6.645234 7.360783 7.086904 1.103263 7.139052 9.483589 4.628842 4.851155 5.205669 6.172493 2.564515 3.117305 7.875743 0.000000 6.190763 7.238665 2.908000 4.235641 4.551665 2.855313 4.684429 5.301472 2.188108 5.528605 6.177621 6.066468 1.103858 6.074331 8.153187 4.706773 4.965249 4.506613 5.619017 3.111481 2.560781 6.842121 1.775828 0.000000 7.652013 8.308976 3.949620 4.787271 5.353320 3.523052 5.886020 5.843883 2.188410 6.789162 7.193242 6.756701 1.104477 7.695987 9.012875 4.860539 5.612586 5.868650 5.827492 2.525802 2.549711 7.357152 1.794257 1.791728 0.000000 2.134792 4.640307 4.817183 4.978148 4.216411 5.241809 2.862768 5.170421 6.470776 2.769902 4.107577 5.126299 6.994773 1.107478 6.079924 6.009332 4.742492 2.355098 6.199959 7.319917 6.472710 6.134651 7.245080 6.418743 7.983354 0.000000 2.135035 4.639451 4.298152 4.968694 4.209356 4.772437 2.856752 5.161116 5.717140 2.765944 4.102979 5.119093 5.920901 1.107277 6.078272 6.017444 5.053385 2.343210 6.191685 6.718932 5.691791 6.128453 6.243335 5.148220 6.839495 1.808139 0.000000 2.046221 4.505483 5.986953 6.330824 5.363232 6.406575 3.945467 6.100756 7.402311 3.318852 4.443104 5.721589 7.697121 1.099667 5.928634 7.344112 6.302345 3.647858 7.189130 8.376362 7.273742 6.617606 8.046112 6.916103 8.590507 1.805626 1.806141 0.000000 4.637149 2.134175 8.004087 6.638128 5.189886 7.289204 5.128596 4.219651 7.373481 4.106048 2.768091 2.868249 8.191471 6.078012 1.107967 6.829342 7.326855 6.136444 4.734079 8.026834 6.417981 2.359119 9.155179 7.779285 8.491803 6.659423 6.405891 6.498899 0.000000 4.638646 2.134069 8.287271 6.633840 5.184592 7.595446 5.125419 4.216054 7.961801 4.104777 2.766786 2.865078 8.990219 6.080445 1.107926 6.808570 7.105484 6.136286 4.727706 8.524424 7.108692 2.353548 9.857813 8.666324 9.428827 6.410310 6.657671 6.503908 1.809949 0.000000 4.506491 2.044851 8.896678 7.643568 6.121542 8.358311 5.725549 5.363973 8.682825 4.445281 3.318680 3.951745 9.472709 5.930906 1.099740 7.984950 8.147062 6.622173 6.039572 9.405182 7.827086 3.653773 10.362355 8.956410 9.895457 6.503035 6.504044 6.089486 1.805344 1.805335 0.000000 0.9106440 0.3197715 0.2721941 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 177 177 178 178 178 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 7503 NPrTT= 38038 LenC2= 6844 LenP2D= 22524. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 4.84D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 178 178 178 178 178 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -691.318643398285 -691.369984519181 -0.051341120895 -691.548911646356 -0.178927127176 -691.563618032303 -0.014706385947 -691.608531485617 -0.044913453313 -691.610874022312 -0.002342536695 -691.611113855899 -0.000239833587 -691.611156866478 -0.000043010579 -691.611160691581 -0.000003825103 -691.611122597780 0.000038093800 -691.611122753640 -0.000000155860 -691.611122770792 -0.000000017152 -691.611122868163 -0.000000097371 -691.611122877059 -0.000000008897 -691.611122877461 -0.000000000401 -691.611122877531 -0.000000000071 -691.611122877527 0.000000000005 -691.611122878 17 6.890461061162e+02 -3.583936479621e+03 1.218555611383e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 939524096 MDV= 800734398 LenX= 800734398 LenY= 800700833 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.80733611e-01 -9.25163522e-01 -1.90354074e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 8 8 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 0.006128293 0.002830972 -0.003599787 0.004811680 0.002275590 -0.002775980 -0.045360947 0.062089085 0.007128482 0.000884225 0.004409941 0.018659091 -0.004012270 0.000153954 0.005260531 0.038772501 -0.051806802 -0.000124146 -0.006021668 0.000220767 0.003241862 0.003653425 -0.006906898 -0.000515202 0.001095261 -0.006907698 -0.009811578 0.008498355 -0.014010968 -0.002357100 -0.002245434 0.016537883 -0.002896624 -0.002187702 -0.009901060 0.003078828 -0.005965159 0.004104975 -0.005451935 0.012758522 -0.001869893 -0.006563147 0.008223007 0.010211687 -0.006765955 0.000937636 -0.002297731 -0.004206634 -0.003707574 -0.000365263 -0.005147143 -0.001995050 0.005303274 0.000230648 -0.004023032 -0.002989201 0.003095098 0.002049799 0.001645337 0.001937116 -0.001316781 -0.000155580 0.002672792 0.002909807 -0.004810840 -0.000421399 -0.003575576 -0.001889463 0.003395860 0.000361988 0.002405440 -0.000153442 0.000152898 -0.003697248 -0.005124502 -0.002792613 0.006016105 0.006389054 -0.007792934 0.004295222 -0.002809428 -0.002988946 0.007911367 -0.000014894 -0.002783731 -0.008728949 -0.002927931 0.002158562 -0.006371328 0.006632486 0.003373459 -0.007702676 -0.000055022 0.062089085 0.011752567 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -691.623466557531 -691.623477519496 -0.000010961965 -691.623476672074 0.000000847422 -691.623477636949 -0.000000964875 -691.623477639946 -0.000000002997 -691.623477643545 -0.000000003599 -691.623477643707 -0.000000000162 -691.623477643725 -0.000000000019 -691.623477643739 -0.000000000014 -691.623477644 9 6.882453743256e+02 -3.556802269400e+03 1.205547236597e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 939524096 MDV= 800734398 LenX= 800734398 LenY= 800700833 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= 16653 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 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 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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 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13234 0.85934 0.94760 0.90175 1.19558 0.96820 1.26281 0.38714 0.14870 0.43966 1.13234 0.85933 0.94799 0.90024 1.06428 1.10182 1.26014 0.26474 0.26986 0.43608 1.13255 0.85915 0.97672 0.86656 1.12018 1.07613 1.16927 0.39512 0.22264 0.40221 1.17423 0.81410 0.72176 0.73192 0.86597 0.94416 0.88788 0.10322 0.25494 0.16006 1.17438 0.81400 0.75108 0.40209 0.85542 0.91308 0.81521 -0.06741 -0.28012 0.10828 1.17474 0.81382 0.79727 0.36549 0.76176 0.86254 0.79381 0.10552 0.00746 0.07147 1.17428 0.81400 0.74107 0.57722 0.88268 0.93818 0.82768 0.12230 0.19950 0.22988 1.17436 0.81405 0.74571 0.56790 0.88579 0.91745 0.81797 0.16670 0.14369 0.24771 1.17426 0.81420 0.72696 0.62932 0.90121 0.89425 0.88411 0.14922 0.18274 0.11769 1.17440 0.81392 0.77019 0.32508 0.88969 0.82583 0.82997 0.05171 -0.07617 0.17005 1.17440 0.81396 0.77004 0.33853 0.77586 0.94097 0.82899 0.02487 -0.02441 0.16365 1.17431 0.81412 0.74575 0.52235 0.89531 0.91749 0.82549 0.08941 0.12468 0.22262 1.17423 0.81440 0.72492 0.68409 0.90970 0.91925 0.88015 0.21141 0.18986 0.16646 1.17435 0.81430 0.74852 0.68946 0.94062 0.72565 0.96903 0.19442 0.08417 0.19852 1.17435 0.81431 0.74830 0.68680 0.91373 0.75548 0.96629 0.19338 0.08913 0.19704 0.51162 0.27999 0.50692 0.24461 0.51240 0.21138 0.51657 0.25225 0.50610 0.26442 0.50703 0.25063 0.51581 0.24301 0.50841 0.25844 0.50908 0.26436 0.51068 0.27927 0.51164 0.26615 0.51127 0.26155 0.51300 0.24189 0.51164 0.27000 0.51162 0.26952 0.51297 0.23970 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 O O O 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 -0.243124 -0.236815 -0.220525 -0.658242 0.513990 0.246125 -0.506791 -0.481327 -0.473968 0.225325 0.193130 -0.331531 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AuxInfo=1/0/N:13,15,14,9,8,12,4,7,5,6,11,10,3,2,1/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:31OOO1CC3C3C3C3CC3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s5;s6;s1s7;s2s10;s8s11;s9;s1;s2;s4;s4;s7;s8;s9;s9;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000254291 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H16O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 192.12659999999994 0 1 AuxInfo=1/0/N:13,15,14,9,8,12,4,7,5,6,11,10,3,2,1/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:31OOO1CC3C3C3C3CC3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s5;s6;s1s7;s2s10;s8s11;s9;s1;s2;s4;s4;s7;s8;s9;s9;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32498.inp" -scrdir="/scratch/" chk=000254291-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 000254291 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 16 16 16 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000144 0.000043 0.090127 0.031043 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.093050e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 971.3861578597 182 424 182 56 56 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 31 31 31 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 0 192.12659999999994 AuxInfo=1/0/N:13,15,14,9,8,12,4,7,5,6,11,10,3,2,1/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:31OOO1CC3C3C3C3CC3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s5;s6;s1s7;s2s10;s8s11;s9;s1;s2;s4;s4;s7;s8;s9;s9;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.647141 0.000000 5.376257 6.909958 0.000000 5.037532 5.777587 2.438390 0.000000 3.773418 4.248054 3.273148 1.530566 0.000000 5.393275 6.452472 1.260602 1.539446 2.519200 0.000000 2.487263 3.699202 3.351845 2.550274 1.421749 3.092124 0.000000 4.226856 3.770360 4.548913 2.565406 1.408737 3.603019 2.439230 0.000000 6.262650 6.941793 2.448620 2.610377 3.357556 1.527880 4.110109 3.998922 0.000000 1.397922 2.400577 4.654970 3.855710 2.464083 4.400163 1.409247 2.831492 5.214552 0.000000 2.397092 1.399586 5.645236 4.381710 2.851300 5.113605 2.458466 2.456292 5.659660 1.434720 0.000000 3.693916 2.493332 5.587154 3.867554 2.454229 4.778245 2.819273 1.417316 5.130629 2.453841 1.410569 0.000000 6.843763 7.751954 2.861471 3.970074 4.592162 2.572855 5.017501 5.297396 1.537753 6.016515 6.584435 6.257256 0.000000 1.465701 4.112508 4.986365 5.231242 4.295177 5.344600 2.873527 5.118933 6.381249 2.443612 3.737289 4.896694 6.778306 0.000000 4.110605 1.463706 8.030412 6.644923 5.139436 7.410907 4.899972 4.296526 7.715624 3.737358 2.442330 2.879538 8.590062 5.575655 0.000000 5.910609 6.264209 3.273887 1.105066 2.166282 2.183006 3.456163 2.641568 2.720331 4.628936 4.873989 4.055823 4.231750 6.248082 6.930155 0.000000 5.221656 6.236100 2.574051 1.105451 2.179229 2.149770 2.838747 3.306035 3.476768 4.180614 4.876208 4.514543 4.710851 5.220931 7.188233 1.796680 0.000000 2.767595 4.577375 2.767556 2.723811 2.170225 2.928717 1.094725 3.423796 4.165943 2.178368 3.456043 3.913870 4.883764 2.554167 5.872177 3.790228 2.736390 0.000000 5.322403 4.663072 4.971770 2.780284 2.175186 3.859988 3.436983 1.096045 4.006575 3.927492 3.442638 2.176184 5.416464 6.193730 4.942687 2.395061 3.571081 4.332535 0.000000 7.180399 7.715739 3.094808 2.898279 3.921101 2.137060 4.890847 4.425574 1.111676 6.049117 6.394937 5.681764 2.192142 7.327486 8.390363 2.619714 3.670662 4.976440 4.171864 0.000000 5.907085 6.207783 3.204510 2.736207 3.024919 2.144986 3.877430 3.320511 1.109078 4.775613 4.975952 4.335707 2.201257 6.269316 6.848692 2.731686 3.785045 4.208379 3.292646 1.764333 0.000000 4.571453 2.771039 6.571850 4.736960 3.437708 5.673397 3.913203 2.172986 5.846351 3.450593 2.176281 1.094016 6.984907 5.868358 2.559989 4.729777 5.418041 5.007735 2.490436 6.299917 4.946855 0.000000 7.399148 8.560907 2.750755 4.322020 5.175818 2.826228 5.533613 6.048609 2.188537 6.645234 7.360783 7.086904 1.103263 7.139052 9.483589 4.628843 4.851156 5.205669 6.172492 2.564515 3.117305 7.875743 0.000000 6.190762 7.238665 2.908000 4.235641 4.551666 2.855313 4.684429 5.301473 2.188108 5.528605 6.177621 6.066468 1.103859 6.074331 8.153187 4.706773 4.965250 4.506613 5.619017 3.111482 2.560781 6.842121 1.775828 0.000000 7.652012 8.308975 3.949620 4.787271 5.353320 3.523052 5.886020 5.843883 2.188409 6.789162 7.193242 6.756700 1.104477 7.695987 9.012875 4.860538 5.612586 5.868650 5.827491 2.525802 2.549710 7.357152 1.794257 1.791728 0.000000 2.134793 4.640307 4.817182 4.978148 4.216411 5.241809 2.862768 5.170421 6.470776 2.769901 4.107578 5.126299 6.994773 1.107478 6.079925 6.009332 4.742492 2.355097 6.199959 7.319917 6.472710 6.134651 7.245080 6.418743 7.983354 0.000000 2.135035 4.639452 4.298152 4.968694 4.209357 4.772437 2.856753 5.161117 5.717140 2.765944 4.102979 5.119093 5.920901 1.107277 6.078273 6.017444 5.053386 2.343210 6.191685 6.718933 5.691791 6.128454 6.243336 5.148219 6.839495 1.808139 0.000000 2.046221 4.505483 5.986953 6.330824 5.363233 6.406575 3.945467 6.100757 7.402311 3.318852 4.443105 5.721589 7.697121 1.099667 5.928634 7.344112 6.302346 3.647859 7.189131 8.376363 7.273743 6.617606 8.046112 6.916103 8.590507 1.805627 1.806141 0.000000 4.637149 2.134175 8.004087 6.638128 5.189886 7.289204 5.128596 4.219651 7.373482 4.106049 2.768091 2.868249 8.191472 6.078012 1.107966 6.829342 7.326855 6.136444 4.734080 8.026834 6.417982 2.359119 9.155179 7.779285 8.491803 6.659423 6.405891 6.498899 0.000000 4.638646 2.134069 8.287271 6.633841 5.184592 7.595446 5.125419 4.216054 7.961801 4.104777 2.766786 2.865079 8.990220 6.080445 1.107925 6.808570 7.105484 6.136285 4.727706 8.524424 7.108693 2.353547 9.857813 8.666324 9.428827 6.410311 6.657671 6.503908 1.809949 0.000000 4.506491 2.044850 8.896678 7.643568 6.121542 8.358310 5.725549 5.363972 8.682824 4.445281 3.318680 3.951744 9.472709 5.930906 1.099740 7.984950 8.147062 6.622172 6.039572 9.405182 7.827086 3.653773 10.362355 8.956409 9.895456 6.503034 6.504044 6.089485 1.805343 1.805334 0.000000 C12H16O3 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 0 192.12659999999994 AuxInfo=1/0/N:13,15,14,9,8,12,4,7,5,6,11,10,3,2,1/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:31OOO1CC3C3C3C3CC3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s5;s6;s1s7;s2s10;s8s11;s9;s1;s2;s4;s4;s7;s8;s9;s9;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9106439 0.3197715 0.2721941 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= 7503 NPrTT= 38038 LenC2= 6844 LenP2D= 22524. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 4.84D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 177 177 178 178 178 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -691.341636637176 -691.438129787530 -0.096493150355 -691.530424444610 -0.092294657080 -690.929451225064 0.600973219546 -691.566070510292 -0.636619285228 -691.621464428746 -0.055393918454 -691.623020356720 -0.001555927974 -691.623237429523 -0.000217072803 -691.623261075660 -0.000023646137 -691.623263293763 -0.000002218103 -691.623484086719 -0.000220792956 -691.623484339661 -0.000000252942 -691.623484245737 0.000000093924 -691.623484459099 -0.000000213361 -691.623484465087 -0.000000005988 -691.623484465255 -0.000000000168 -691.623484465324 -0.000000000069 -691.623484465312 0.000000000012 -691.623484465 18 6.882453357146e+02 -3.556802214179e+03 1.205547236139e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854155. IVT= 120472 IEndB= 120472 NGot= 939524096 MDV= 800734094 LenX= 800734094 LenY= 800700529 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= 16653 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141742825. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 7.35D-15 1.04D-09 XBig12= 3.09D+02 9.31D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 7.35D-15 1.04D-09 XBig12= 1.18D+02 2.47D+00. 93 vectors produced by pass 2 Test12= 7.35D-15 1.04D-09 XBig12= 6.25D-01 8.48D-02. 93 vectors produced by pass 3 Test12= 7.35D-15 1.04D-09 XBig12= 3.03D-04 1.64D-03. 55 vectors produced by pass 4 Test12= 7.35D-15 1.04D-09 XBig12= 1.77D-08 1.01D-05. 4 vectors produced by pass 5 Test12= 7.35D-15 1.04D-09 XBig12= 1.49D-12 9.08D-08. 2 vectors produced by pass 6 Test12= 7.35D-15 1.04D-09 XBig12= 8.04D-16 3.03D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 433 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 179.633 4.147 152.575 -14.729 3.638 97.361 297.387 2.734 304.094 -49.044 13.369 155.118 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1614.100S 2018-02-14T11:40:51.000+01:00 -18.78933 -18.78764 -18.75505 -9.98832 -9.96240 -9.96210 -9.94883 -9.94451 -9.91694 -9.90837 -9.90726 -9.90627 -9.90268 -9.90093 -9.88334 -0.97415 -0.95712 -0.95012 -0.77828 -0.72127 -0.69889 -0.68174 -0.65909 -0.63742 -0.61544 -0.57618 -0.54619 -0.52520 -0.48398 -0.46781 -0.45345 -0.44463 -0.41896 -0.41477 -0.41322 -0.40381 -0.40127 -0.39292 -0.38709 -0.37861 -0.36656 -0.34875 -0.34579 -0.34078 -0.32247 -0.32059 -0.31375 -0.31068 -0.29645 -0.28343 -0.27462 -0.27117 -0.26876 -0.21111 -0.19895 -0.17493 -0.06496 -0.03048 -0.01897 0.03143 0.06428 0.08201 0.08783 0.09436 0.09662 0.10116 0.10660 0.13074 0.13363 0.13652 0.14512 0.15209 0.16684 0.16952 0.17002 0.17451 0.17777 0.17996 0.18179 0.18806 0.19260 0.20106 0.20717 0.21785 0.22971 0.23393 0.24015 0.24154 0.25626 0.26817 0.27609 0.28697 0.28905 0.29936 0.30365 0.31011 0.31679 0.32094 0.32741 0.33808 0.35315 0.36724 0.37343 0.37516 0.38612 0.40193 0.40315 0.41321 0.42287 0.43031 0.44131 0.44807 0.45455 0.45959 0.47773 0.49849 0.51289 0.51469 0.54614 0.55699 0.56004 0.59306 0.59789 0.63136 0.65159 0.66891 0.69343 0.70759 0.73655 0.75258 0.79493 0.79760 0.83276 0.84769 0.85767 0.86295 0.87705 0.88481 0.92180 0.92906 0.95062 0.95872 1.00724 1.02227 1.04039 1.04691 1.04961 1.05597 1.06421 1.07696 1.07998 1.09456 1.09940 1.11664 1.12260 1.15489 1.16360 1.17545 1.24917 1.30906 1.32971 1.37863 1.40062 1.48338 1.66563 1.78781 1.80442 22.27892 22.46084 22.51429 22.52240 22.55486 22.57534 22.59802 22.64569 22.66259 22.68033 22.71506 22.79409 41.53572 41.56043 41.56956 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 O O O 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 -0.243117 -0.236819 -0.220523 -0.658195 0.513843 0.246147 -0.506806 -0.481261 -0.473968 0.225139 0.193170 -0.331303 -0.674429 -0.539019 -0.538812 0.208383 0.248472 0.276231 0.231177 0.229472 0.242335 0.241137 0.233135 0.226548 0.210038 0.222196 0.227175 0.245113 0.218367 0.218867 0.247306 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O C C C C C C C C C C C C -0.243117 -0.236819 -0.220523 -0.201340 0.513843 0.246147 -0.230575 -0.250084 -0.002160 0.225139 0.193170 -0.090166 -0.004708 0.155465 0.145729 0.00000 -1.92161785e-01 -1.19394100e+00 -3.94992393e-03 1.79632915e+02 4.14661908e+00 1.52575205e+02 -1.47290103e+01 3.63828142e+00 9.73605077e+01 -5.3816 -4.0888 0.0005 0.0009 0.0010 9.1226 23.7747 29.3501 45.2860 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.6440 29.2346 45.1282 70.5755 94.1833 105.7528 147.9260 174.8730 178.1363 188.9567 200.3964 238.3441 249.4487 269.7034 329.3586 354.4751 360.7888 400.6988 424.8957 459.3969 501.9442 553.0163 566.4114 579.7113 635.8045 699.1467 730.9630 737.7903 757.1636 793.3318 814.8356 872.4525 905.0144 913.0056 932.0260 984.0469 997.7880 1001.7079 1053.2017 1067.5352 1108.9905 1111.5477 1112.7808 1133.7757 1141.0648 1157.7998 1169.9414 1202.9062 1218.1494 1232.4608 1259.2943 1269.6396 1286.0710 1336.7428 1394.5769 1397.0931 1410.7407 1430.0921 1435.8587 1444.3396 1456.1394 1467.4338 1467.8074 1469.6759 1471.0160 1472.4746 1478.5788 1505.5979 1590.2117 1606.7120 1627.2816 2955.4280 2960.0710 2961.4420 2996.8618 3001.8628 3011.7168 3041.8523 3049.6668 3068.2257 3093.0251 3099.6931 3125.2379 3127.0361 3128.8130 3152.6171 3161.2509 3.9364 3.9689 2.3078 3.2078 3.3924 3.1685 3.8293 1.9127 1.7415 3.5560 2.0089 2.2095 1.3432 1.5245 3.8484 4.0406 3.9860 2.5668 4.5754 3.1714 4.4661 3.2799 4.3467 3.7758 3.3447 4.0860 4.4511 3.2173 2.6496 1.4453 1.6690 1.5412 2.4068 1.7944 2.2475 8.1599 4.4869 1.8214 1.7926 1.8128 1.9602 1.2616 1.2630 2.0387 1.6329 1.4179 1.5305 1.4938 2.1697 1.2360 3.5721 1.2985 1.7011 1.9429 1.2100 4.0434 3.1514 1.0927 1.1842 1.3287 1.1071 1.0495 1.0504 1.0394 1.0976 1.0561 1.0505 2.6215 7.2417 6.6775 7.9929 1.0332 1.0628 1.0331 1.0362 1.0585 1.0942 1.1037 1.1039 1.1041 1.1004 1.0998 1.0982 1.0993 1.0898 1.0905 1.0943 0.0013 0.0020 0.0028 0.0094 0.0177 0.0209 0.0494 0.0345 0.0326 0.0748 0.0475 0.0740 0.0492 0.0653 0.2460 0.2991 0.3057 0.2428 0.4867 0.3943 0.6630 0.5910 0.8216 0.7476 0.7966 1.1767 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