Gaussian 09 GINC-KIMIK2029 CBGUSER 000266062 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 224.1253999999999 0 1 AuxInfo=1/0/N:17,16,14,7,13,9,11,12,6,8,10,15,3,4,5,2,1/CRV:3.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,15.1/rA:31OOO1OO1C3CC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s3s6s7;s7;s1s6;s6;s2s11;s10;s12s13;s4s5s9;s1;s2;s7;s7;s9;s9;s11;s13;s14;s16;s16;s16;s17;s17;s17;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25319.inp" -scrdir="/scratch/" chk=000266062.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 000266062 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 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 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 5 6 6 6 7 7 7 7 9 9 9 10 11 11 12 13 13 14 16 16 16 17 17 17 10 16 12 17 8 15 31 15 8 10 11 8 9 18 19 15 20 21 13 12 22 14 14 23 24 25 26 27 28 29 30 1.3791 1.4492 1.3823 1.4463 1.2148 1.3796 0.9933 1.2087 1.4957 1.4171 1.3974 1.5103 1.5248 1.1208 1.113 1.4958 1.1135 1.12 1.4009 1.408 1.0968 1.3992 1.3971 1.0868 1.0872 1.0933 1.0935 1.0998 1.0988 1.0935 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 12 15 8 8 10 8 8 8 9 9 18 3 3 6 7 7 7 15 15 20 1 1 6 6 6 12 2 2 11 10 10 14 12 12 13 4 4 5 1 1 1 25 25 26 2 2 2 28 28 29 1 2 4 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 16 17 31 10 11 11 9 18 19 18 19 19 6 7 7 15 20 21 20 21 21 6 13 13 12 22 22 11 14 14 14 23 23 13 24 24 5 9 9 25 26 27 26 27 27 28 29 30 29 30 30 118.4223 117.5191 112.7918 124.9033 116.9206 118.1731 111.9676 109.0072 110.3388 110.5895 111.0896 103.5101 120.6319 121.6211 117.7463 111.2671 111.1973 110.3051 110.6495 109.5884 103.5687 114.4278 124.0207 121.5507 120.0549 120.1504 119.7936 112.5596 126.0216 121.4188 119.8231 121.0088 119.1678 118.9778 121.417 119.6052 119.3107 109.5928 131.0953 110.3196 110.4722 101.3977 112.2586 111.0039 110.8854 101.5531 110.525 110.4911 110.8161 110.837 112.1438 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 10 10 10 17 17 12 12 12 31 31 10 10 11 11 8 8 11 11 8 8 10 10 9 9 18 18 19 19 8 8 8 18 18 18 19 19 19 7 7 20 20 21 21 1 1 6 6 6 6 22 22 2 2 11 11 10 10 23 23 1 1 1 1 1 2 2 2 2 2 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 10 10 16 16 16 12 12 17 17 17 15 15 8 8 8 8 10 10 10 10 11 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 13 13 13 13 12 12 12 12 14 14 14 14 14 14 14 14 6 13 25 26 27 11 14 28 29 30 5 9 3 7 3 7 1 13 1 13 12 22 12 22 3 6 3 6 3 6 15 20 21 15 20 21 15 20 21 4 5 4 5 4 5 14 23 14 23 2 14 2 14 13 24 13 24 12 24 12 24 175.4281 -4.8722 64.5447 -60.1638 -177.7738 -178.8602 1.1959 179.4935 61.8587 -62.8621 -0.8673 178.7725 -167.4887 12.8229 11.8724 -167.816 -0.8743 179.4178 179.7719 0.064 -179.7782 -0.1456 -0.3726 179.26 -7.7314 171.9538 114.9534 -65.3614 -132.017 47.6681 163.2124 -72.9506 41.3679 41.431 165.2679 -80.4135 -72.9217 50.9153 165.2338 163.8048 -16.612 39.6573 -140.7595 -73.9353 105.6479 -179.4471 0.3919 0.232 -179.929 -179.5484 0.3985 0.8177 -179.2354 179.841 -0.1833 -0.0984 179.8773 -0.2127 179.8112 179.9453 -0.0308 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 153 186 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= 8515 NPrTT= 43764 LenC2= 7405 LenP2D= 24226. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 4.41D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00102 0.00484 0.00689 0.00809 0.00972 0.01079 0.01581 0.01725 0.01921 0.01953 0.01968 0.02026 0.02050 0.02060 0.02082 0.02107 0.02113 0.02287 0.03278 0.03783 0.04159 0.04598 0.05277 0.05358 0.09491 0.09540 0.09906 0.09931 0.10604 0.10626 0.12991 0.13206 0.15038 0.15677 0.16000 0.16000 0.16002 0.16005 0.16027 0.16074 0.16132 0.16384 0.21767 0.22157 0.22237 0.23437 0.23579 0.24448 0.24913 0.25013 0.25016 0.25304 0.25574 0.27140 0.29991 0.31333 0.31493 0.31542 0.31796 0.32192 0.32382 0.32732 0.33501 0.33707 0.33812 0.34226 0.34416 0.34422 0.34430 0.34940 0.35376 0.35681 0.38646 0.38772 0.39363 0.42609 0.43843 0.44622 0.45898 0.46620 0.48350 0.48856 0.49402 0.52089 0.58424 0.83616 0.99157 RFO step: Lambda=-4.66870041D-08. 1 2 3 0.00143156 0.00000316 0.00000000 0.00000076 0.00000012 0.00000012 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 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 2.65232 2.77019 2.65440 2.76560 2.40068 2.65498 1.88220 2.36669 2.85320 2.71312 2.67651 2.88297 2.90210 2.09226 2.08906 2.85755 2.08565 2.09361 2.67363 2.66289 2.06775 2.67590 2.66704 2.06631 2.06751 2.09208 2.09182 2.07802 2.07814 2.09403 2.09407 2.06534 2.04821 1.90121 2.20023 2.02165 2.06129 1.95534 1.90301 1.91130 1.92927 1.94959 1.80946 2.07941 2.09247 2.11129 1.95820 1.95584 1.91682 1.90601 1.89181 1.82984 2.05362 2.13911 2.09041 2.12965 2.05937 2.09416 2.01944 2.17901 2.08473 2.11314 2.10111 2.06893 2.08712 2.11844 2.07762 2.11931 1.94004 2.22363 1.94266 1.94115 1.82916 1.91760 1.91622 1.91523 1.83451 1.94507 1.94497 1.91264 1.91256 1.91252 3.11035 -0.02179 1.08927 -1.05529 -3.12362 3.14098 -0.00062 3.13755 1.06711 -1.07535 -0.02312 3.09825 -3.03928 0.10654 0.09865 -3.03871 0.00988 -3.14089 -3.12797 0.00444 3.13823 -0.00455 -0.00672 3.13369 -0.10465 3.03268 2.03658 -1.10928 -2.27784 0.85948 2.86292 -1.26862 0.75769 0.73667 2.88832 -1.36856 -1.26850 0.88315 2.90946 2.84668 -0.31663 0.66729 -2.49602 -1.31687 1.80301 3.13286 -0.00735 0.00092 -3.13929 -3.13807 0.00352 0.00473 -3.13686 -3.13956 0.00051 0.00203 -3.14108 -0.00422 3.13886 3.13602 -0.00408 0.00001 0.00000 0.00002 0.00002 -0.00010 0.00000 0.00002 -0.00004 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00001 -0.00002 -0.00004 0.00004 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00006 -0.00009 0.00004 0.00001 -0.00002 0.00023 -0.00006 -0.00007 -0.00003 0.00001 -0.00003 0.00000 0.00005 -0.00004 0.00000 -0.00002 0.00004 -0.00001 -0.00003 -0.00004 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00004 -0.00010 -0.00010 -0.00003 0.00004 -0.00001 0.00005 0.00009 -0.00023 0.00010 -0.00009 0.00010 0.00009 0.00008 -0.00016 -0.00010 0.00002 0.00008 0.00005 -0.00018 0.00012 -0.00004 0.00006 -0.00002 0.00003 0.00009 -0.00012 -0.00004 0.00005 -0.00001 0.00007 -0.00004 -0.00003 -0.00006 0.00009 -0.00004 -0.00007 0.00002 0.00005 -0.00003 0.00001 -0.00003 -0.00001 0.00004 0.00002 -0.00002 -0.00004 -0.00004 0.00005 0.00005 0.00001 0.00013 0.00000 -0.00007 -0.00004 -0.00005 -0.00003 -0.00010 0.00015 0.00013 0.00017 -0.00005 0.00000 -0.00152 -0.00159 -0.00147 -0.00154 -0.00033 -0.00021 -0.00039 -0.00026 0.00016 0.00010 0.00021 0.00015 0.00130 0.00137 0.00152 0.00158 0.00156 0.00162 0.00147 0.00148 0.00170 0.00126 0.00127 0.00149 0.00114 0.00115 0.00137 -0.00133 -0.00129 -0.00133 -0.00128 -0.00141 -0.00137 0.00024 0.00028 0.00011 0.00015 -0.00006 0.00000 0.00000 0.00006 -0.00010 -0.00013 -0.00017 -0.00020 0.00011 0.00014 0.00007 0.00010 0.00003 0.00002 0.00004 0.00007 -0.00009 0.00004 0.00003 -0.00002 -0.00004 0.00003 -0.00002 -0.00003 -0.00001 -0.00002 0.00003 0.00000 -0.00002 -0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00004 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00004 -0.00002 0.00005 -0.00008 0.00003 -0.00010 0.00009 0.00003 0.00009 -0.00006 -0.00003 -0.00004 -0.00003 0.00007 -0.00006 0.00001 0.00004 0.00004 -0.00004 0.00002 0.00007 -0.00005 -0.00002 -0.00001 0.00000 0.00001 -0.00005 0.00005 0.00000 -0.00001 0.00003 -0.00002 0.00001 0.00004 -0.00005 -0.00003 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00002 0.00004 -0.00003 0.00000 -0.00003 0.00001 0.00001 0.00003 -0.00071 -0.00123 0.00095 0.00095 0.00092 0.00024 0.00040 -0.00016 -0.00016 -0.00018 0.00006 -0.00008 -0.00040 -0.00041 -0.00034 -0.00035 -0.00040 0.00010 -0.00046 0.00004 -0.00002 -0.00002 0.00003 0.00003 0.00050 0.00051 0.00060 0.00062 0.00063 0.00064 0.00099 0.00100 0.00105 0.00088 0.00089 0.00095 0.00090 0.00091 0.00097 -0.00019 -0.00034 -0.00019 -0.00034 -0.00021 -0.00036 0.00045 0.00027 -0.00008 -0.00026 0.00008 -0.00007 0.00008 -0.00007 -0.00013 -0.00005 0.00003 0.00012 0.00005 -0.00004 0.00022 0.00013 0.00001 0.00002 0.00006 0.00013 -0.00018 0.00008 0.00004 -0.00004 0.00020 -0.00003 -0.00009 -0.00006 0.00000 -0.00005 0.00004 0.00005 -0.00006 -0.00001 -0.00003 0.00004 0.00000 -0.00003 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00004 -0.00004 -0.00004 -0.00005 -0.00012 0.00002 -0.00003 0.00001 -0.00005 0.00018 -0.00020 0.00018 -0.00015 0.00006 0.00004 0.00005 -0.00009 -0.00017 0.00004 0.00013 0.00009 -0.00022 0.00014 0.00003 0.00001 -0.00004 0.00002 0.00009 -0.00011 -0.00009 0.00010 -0.00001 0.00006 -0.00001 -0.00005 -0.00004 0.00013 -0.00008 -0.00010 0.00003 0.00007 -0.00002 -0.00002 -0.00004 0.00000 0.00002 0.00006 -0.00005 -0.00004 -0.00007 0.00006 0.00006 0.00004 -0.00058 -0.00123 0.00088 0.00091 0.00087 0.00021 0.00030 -0.00001 -0.00003 -0.00001 0.00002 -0.00008 -0.00192 -0.00200 -0.00181 -0.00189 -0.00073 -0.00010 -0.00085 -0.00021 0.00013 0.00008 0.00024 0.00018 0.00180 0.00188 0.00212 0.00220 0.00218 0.00226 0.00245 0.00248 0.00275 0.00213 0.00216 0.00243 0.00204 0.00206 0.00234 -0.00152 -0.00162 -0.00152 -0.00162 -0.00162 -0.00172 0.00069 0.00055 0.00002 -0.00011 0.00002 -0.00006 0.00007 -0.00001 -0.00023 -0.00017 -0.00014 -0.00008 0.00016 0.00010 0.00029 0.00023 2.65234 2.77021 2.65446 2.76573 2.40051 2.65506 1.88224 2.36665 2.85340 2.71310 2.67642 2.88291 2.90209 2.09221 2.08910 2.85760 2.08559 2.09360 2.67360 2.66293 2.06775 2.67587 2.66705 2.06631 2.06748 2.09206 2.09180 2.07801 2.07812 2.09399 2.09403 2.06530 2.04816 1.90110 2.20025 2.02162 2.06130 1.95529 1.90318 1.91110 1.92945 1.94944 1.80952 2.07945 2.09252 2.11120 1.95804 1.95588 1.91695 1.90610 1.89159 1.82998 2.05365 2.13912 2.09038 2.12968 2.05946 2.09405 2.01935 2.17911 2.08472 2.11319 2.10110 2.06889 2.08707 2.11857 2.07754 2.11921 1.94007 2.22370 1.94264 1.94113 1.82913 1.91760 1.91624 1.91529 1.83446 1.94503 1.94490 1.91270 1.91262 1.91256 3.10977 -0.02301 1.09015 -1.05438 -3.12275 3.14119 -0.00031 3.13753 1.06708 -1.07536 -0.02310 3.09817 -3.04121 0.10455 0.09684 -3.04060 0.00915 -3.14099 -3.12882 0.00422 3.13837 -0.00447 -0.00648 3.13387 -0.10285 3.03456 2.03870 -1.10708 -2.27566 0.86174 2.86538 -1.26614 0.76044 0.73880 2.89047 -1.36613 -1.26646 0.88521 2.91179 2.84516 -0.31826 0.66577 -2.49765 -1.31848 1.80129 3.13355 -0.00680 0.00094 -3.13940 -3.13805 0.00346 0.00481 -3.13687 -3.13979 0.00034 0.00190 -3.14117 -0.00406 3.13896 3.13631 -0.00385 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000099 0.000013 0.006601 0.001431 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.412480e-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 5 6 6 6 7 7 7 7 9 9 9 10 11 11 12 13 13 14 16 16 16 17 17 17 10 16 12 17 8 15 31 15 8 10 11 8 9 18 19 15 20 21 13 12 22 14 14 23 24 25 26 27 28 29 30 1.4035 1.4659 1.4047 1.4635 1.2704 1.405 0.996 1.2524 1.5098 1.4357 1.4163 1.5256 1.5357 1.1072 1.1055 1.5122 1.1037 1.1079 1.4148 1.4091 1.0942 1.416 1.4113 1.0934 1.0941 1.1071 1.1069 1.0996 1.0997 1.1081 1.1081 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 12 15 8 8 10 8 8 8 9 9 18 3 3 6 7 7 7 15 15 20 1 1 6 6 6 12 2 2 11 10 10 14 12 12 13 4 4 5 1 1 1 25 25 26 2 2 2 28 28 29 1 2 4 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 16 17 31 10 11 11 9 18 19 18 19 19 6 7 7 15 20 21 20 21 21 6 13 13 12 22 22 11 14 14 14 23 23 13 24 24 5 9 9 25 26 27 26 27 27 28 29 30 29 30 30 118.3351 117.3538 108.9314 126.0641 115.8323 118.1033 112.0328 109.0342 109.5093 110.5391 111.7035 103.6746 119.1415 119.8899 120.9682 112.1966 112.0616 109.8259 109.2063 108.3925 104.8419 117.6639 122.5619 119.7719 122.0202 117.9931 119.9866 115.7054 124.8482 119.4463 121.0739 120.3848 118.5412 119.5831 121.3777 119.0391 121.4274 111.156 127.4049 111.3063 111.2196 104.8034 109.8706 109.7913 109.7343 105.1095 111.4443 111.4383 109.5864 109.5817 109.5795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 10 10 10 17 17 12 12 12 31 31 10 10 11 11 8 8 11 11 8 8 10 10 9 9 18 18 19 19 8 8 8 18 18 18 19 19 19 7 7 20 20 21 21 1 1 6 6 6 6 22 22 2 2 11 11 10 10 23 1 1 1 1 1 2 2 2 2 2 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 10 10 16 16 16 12 12 17 17 17 15 15 8 8 8 8 10 10 10 10 11 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 13 13 13 13 12 12 12 12 14 14 14 14 14 14 14 6 13 25 26 27 11 14 28 29 30 5 9 3 7 3 7 1 13 1 13 12 22 12 22 3 6 3 6 3 6 15 20 21 15 20 21 15 20 21 4 5 4 5 4 5 14 23 14 23 2 14 2 14 13 24 13 24 12 24 12 178.21 -1.2482 62.4107 -60.4636 -178.9704 179.9648 -0.0353 179.7683 61.141 -61.6133 -1.3247 177.5168 -174.1381 6.1045 5.6521 -174.1053 0.5663 -179.9598 -179.2196 0.2543 179.8075 -0.2607 -0.3848 179.547 -5.9959 173.7597 116.6874 -63.557 -130.5108 49.2448 164.0335 -72.6864 43.4124 42.2081 165.4883 -78.4129 -72.6794 50.6007 166.6996 163.1027 -18.1417 38.2328 -143.0116 -75.4509 103.3047 179.4999 -0.4211 0.0528 -179.8683 -179.7983 0.2018 0.2713 -179.7286 -179.8834 0.0292 0.1165 -179.9709 -0.2417 179.8436 179.6808 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.1253999999999 AuxInfo=1/0/N:17,16,14,7,13,9,11,12,6,8,10,15,3,4,5,2,1/CRV:3.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,15.1/rA:31OOO1OO1C3CC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s3s6s7;s7;s1s6;s6;s2s11;s10;s12s13;s4s5s9;s1;s2;s7;s7;s9;s9;s11;s13;s14;s16;s16;s16;s17;s17;s17;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.519475 0.000000 4.043139 4.888674 0.000000 5.872285 9.600694 4.996526 0.000000 4.337105 8.978742 4.919319 2.235361 0.000000 2.350816 3.624887 2.358886 6.203898 5.365793 0.000000 2.547191 6.132443 2.383393 3.682783 2.907373 2.573160 0.000000 2.843426 4.780160 1.214820 4.863873 4.340331 1.495660 1.510268 0.000000 4.029189 7.259324 2.748821 2.350449 2.464777 3.894883 1.524785 2.515707 0.000000 1.379055 4.147439 3.657028 6.666440 5.412781 1.417104 3.027507 2.582774 4.537659 0.000000 3.632438 2.320875 2.764708 7.305803 6.677767 1.397357 3.822506 2.466190 4.960062 2.414672 0.000000 4.148102 1.382310 4.169272 8.586721 7.780725 2.430154 4.995068 3.773655 6.256608 2.771753 1.407961 0.000000 2.454820 3.717954 4.812047 8.052016 6.730939 2.459326 4.424517 3.859283 5.931499 1.400908 2.810135 2.409161 0.000000 3.710521 2.478618 5.023479 8.925727 7.817252 2.837255 5.251766 4.331124 6.677980 2.421024 2.448291 1.399227 1.397145 0.000000 4.547344 8.577264 4.185004 1.379585 1.208698 5.057577 2.493370 3.817335 1.495790 5.398341 6.258892 7.480089 6.780138 7.716550 0.000000 1.449174 6.432613 5.482196 6.746056 4.923480 3.689945 3.827756 4.288003 5.207806 2.429883 4.841533 5.055978 2.856736 4.252894 5.419775 0.000000 6.436625 1.446336 6.311880 10.945746 10.198868 4.843113 7.400517 6.119493 8.608173 5.066446 3.658241 2.418716 4.272313 2.877528 9.877720 7.122211 0.000000 2.178169 6.480182 3.070714 3.980231 2.589790 2.884222 1.120802 2.153995 2.187044 2.968114 4.221832 5.257811 4.324527 5.314392 2.628635 3.256484 7.665906 0.000000 2.276407 6.249494 3.166349 3.995852 3.154174 2.776070 1.112988 2.165207 2.187468 2.900882 4.045114 5.054090 4.206008 5.134506 2.874248 3.416949 7.429972 1.754361 0.000000 4.626826 7.355975 2.955623 2.493476 3.253326 4.238674 2.189255 2.898088 1.113550 4.994902 5.145817 6.452771 6.337296 6.973749 2.156886 5.839130 8.721463 3.110531 2.493180 0.000000 4.639062 7.258734 2.437990 2.736932 3.093231 4.123130 2.182817 2.645639 1.120020 4.970287 5.012728 6.375112 6.343883 6.953273 2.148294 5.881766 8.652365 2.676227 3.105735 1.754894 0.000000 4.515462 2.504454 2.445431 7.317065 6.992670 2.166863 4.139954 2.653535 4.999478 3.417594 1.096837 2.172571 3.906753 3.435091 6.411019 5.813920 3.949683 4.683698 4.508559 5.067662 4.871092 0.000000 2.740532 4.615236 5.780141 8.577197 7.062118 3.446436 5.075976 4.749577 6.599558 2.170765 3.896885 3.392097 1.086757 2.147803 7.272532 2.551271 4.933456 4.827967 4.740819 7.052291 7.097007 4.993459 0.000000 4.600544 2.785368 6.087157 9.984483 8.816001 3.924437 6.313845 5.418215 7.754074 3.404443 3.438531 2.173879 2.152861 1.087194 8.763610 4.901497 2.600420 6.334257 6.144588 8.040074 8.038996 4.337526 2.463896 0.000000 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 1.13228 0.85936 0.94234 0.89723 1.16905 1.09354 1.19121 0.37430 0.26521 0.36047 1.13229 0.85937 0.94447 0.89347 0.99911 1.19814 1.25055 0.15498 0.39152 0.43280 1.13244 0.85923 0.97163 0.84612 1.33225 1.02553 1.05034 0.43176 0.29891 0.24869 1.13231 0.85943 0.95079 0.87645 0.99674 1.21261 1.25627 0.19997 0.43036 0.50384 1.13245 0.85925 0.97346 0.82873 1.30959 1.07421 1.03023 0.45508 0.20927 0.34588 1.17428 0.81377 0.74915 0.46400 0.91334 0.87068 0.85359 -0.03987 -0.00668 0.04864 1.17422 0.81407 0.72320 0.65565 0.85302 0.92902 0.91450 0.04172 0.17940 0.18117 1.17454 0.81368 0.79099 0.32492 0.93763 0.75594 0.80665 0.03977 0.13363 0.09404 1.17418 0.81417 0.72106 0.65881 0.86819 0.90154 0.93540 0.07858 0.15596 0.20943 1.17438 0.81380 0.77120 0.32654 0.87005 0.83389 0.85549 0.02502 0.03709 0.06744 1.17433 0.81393 0.74995 0.58414 0.90547 0.87739 0.84687 0.11641 0.20618 0.20838 1.17439 0.81397 0.77370 0.29963 0.88507 0.82318 0.85399 -0.09971 0.05881 0.08162 1.17426 0.81404 0.74389 0.52773 0.90385 0.88776 0.86745 0.01580 0.19218 0.22356 1.17429 0.81405 0.74643 0.53508 0.94228 0.86201 0.84651 0.14871 0.12978 0.17039 1.17463 0.81391 0.80987 0.21874 0.84053 0.87343 0.74041 0.07856 0.11448 0.16348 1.17433 0.81427 0.75113 0.68353 0.97830 0.80558 0.86630 0.21929 0.11289 0.13204 1.17432 0.81428 0.75137 0.67979 0.70623 0.97968 0.96812 0.06222 0.21023 0.19340 0.49389 0.23022 0.50307 0.24917 0.50229 0.23806 0.49464 0.22548 0.50407 0.19518 0.51797 0.23882 0.51771 0.23454 0.51715 0.25952 0.51640 0.25618 0.51230 0.23297 0.51352 0.23938 0.51732 0.26165 0.51752 0.26236 0.47387 0.15524 -3.9278 1.9010 3.6090 5.6627 -74.6107 -100.8479 -99.5977 1.1420 -1.1869 0.1488 17.0748 -9.1625 -7.9123 1.1420 -1.1869 0.1488 -46.9804 26.9659 5.3554 -33.6439 -9.2433 6.4997 -6.9476 26.5169 10.2641 -16.2891 -4259.5346 -1116.6394 -635.1075 -178.1383 72.5577 -598.5060 -288.2162 -23.0410 -296.5253 -1144.2088 -1047.8870 -276.8856 -112.0318 -17.8660 -187.3728 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 0 224.1253999999999 AuxInfo=1/0/N:17,16,14,7,13,9,11,12,6,8,10,15,3,4,5,2,1/CRV:3.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,15.1/rA:31OOO1OO1C3CC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s3s6s7;s7;s1s6;s6;s2s11;s10;s12s13;s4s5s9;s1;s2;s7;s7;s9;s9;s11;s13;s14;s16;s16;s16;s17;s17;s17;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.643533 0.000000 4.237348 4.902100 0.000000 6.175991 9.756952 5.048442 0.000000 4.590532 9.097754 4.949017 2.318911 0.000000 2.429490 3.708514 2.400339 6.328699 5.431369 0.000000 2.760140 6.269232 2.423428 3.749768 2.909148 2.641521 0.000000 2.976314 4.852194 1.270388 4.943694 4.356855 1.509849 1.525604 0.000000 4.263772 7.356554 2.756812 2.407076 2.481106 3.956413 1.535723 2.538451 0.000000 1.403549 4.241991 3.739380 6.863108 5.562917 1.435724 3.146267 2.625488 4.658918 0.000000 3.714793 2.382390 2.753111 7.409361 6.728739 1.416349 3.890231 2.479782 5.003862 2.446047 0.000000 4.243735 1.404651 4.160636 8.732495 7.891391 2.471473 5.104911 3.805499 6.333925 2.840734 1.409140 0.000000 2.471682 3.763576 4.862761 8.273873 6.922780 2.465829 4.558037 3.893431 6.062285 1.414825 2.805529 2.443410 0.000000 3.758013 2.500250 5.041370 9.115623 7.975489 2.856430 5.376115 4.361660 6.784184 2.460664 2.439815 1.416027 1.411336 0.000000 4.839359 8.716800 4.220319 1.404957 1.252400 5.157425 2.529758 3.866015 1.512153 5.577690 6.338435 7.609556 6.987228 7.890808 0.000000 1.465924 6.519785 5.701371 7.167801 5.340927 3.769864 4.089914 4.441959 5.518871 2.464136 4.909849 5.128471 2.862591 4.273755 5.835886 0.000000 6.528217 1.463494 6.341523 11.121636 10.336918 4.919870 7.545033 6.194663 8.718977 5.143829 3.718810 2.450301 4.299922 2.889513 10.036576 7.161819 0.000000 2.461215 6.593285 3.113401 4.044827 2.580057 2.942703 1.107179 2.157559 2.185725 3.117686 4.265053 5.359110 4.494116 5.452515 2.666833 3.631754 7.793648 0.000000 2.413158 6.457220 3.190620 4.063336 3.166897 2.852804 1.105482 2.162412 2.199131 3.008543 4.158507 5.223729 4.358881 5.304857 2.913456 3.598749 7.642195 1.739725 0.000000 4.822264 7.489075 2.945706 2.516543 3.268168 4.309224 2.202225 2.923799 1.103676 5.103134 5.218672 6.552407 6.458536 7.087589 2.145405 6.087913 8.865235 3.105503 2.516504 0.000000 4.864481 7.285521 2.451546 2.782278 3.074699 4.157064 2.177152 2.667212 1.107893 5.065541 5.008490 6.389388 6.431142 7.002511 2.138044 6.185721 8.694745 2.648920 3.099756 1.752699 0.000000 4.584130 2.584910 2.351777 7.330141 6.954523 2.158276 4.137822 2.617475 4.963628 3.431782 1.094205 2.173529 3.899689 3.433647 6.398377 5.875968 4.044228 4.645680 4.563390 5.076051 4.785480 0.000000 2.733836 4.651884 5.853408 8.848743 7.313044 3.461286 5.233813 4.799085 6.765978 2.182279 3.898835 3.425885 1.093444 2.159203 7.530383 2.520936 4.941768 5.039650 4.908316 7.198962 7.221531 4.993016 0.000000 4.633859 2.796875 6.109596 10.189113 8.991645 3.950306 6.447199 5.455681 7.870340 3.441628 3.441610 2.194413 2.165160 1.094077 8.952810 4.894600 2.593153 6.483643 6.327363 8.164762 8.094674 4.352906 2.464852 0.000000 2.133994 6.535140 6.212288 7.795102 6.123480 4.149161 4.716047 4.966787 6.140697 2.798691 5.148200 5.188307 2.858904 4.202292 6.528298 1.107080 7.046594 4.462386 4.042285 6.552763 6.880372 6.155272 2.319519 4.686044 0.000000 2.132816 6.498191 6.146439 7.903040 5.959733 4.121187 4.754123 4.939796 6.202622 2.783677 5.111801 5.155033 2.847662 4.180402 6.526993 1.106945 7.014358 4.145535 4.457983 6.871958 6.735666 6.113423 2.328093 4.669510 1.812188 0.000000 2.044966 7.513911 6.096790 6.723194 4.762098 4.473844 4.136251 4.838207 5.398107 3.332509 5.738622 6.111942 3.933233 5.342094 5.428888 1.099643 8.223243 3.569773 3.597973 6.009278 6.145652 6.628270 3.615198 5.991979 1.805338 1.804596 0.000000 7.521628 2.046995 6.865877 11.781925 11.139069 5.739964 8.315526 6.894661 9.387173 6.123536 4.429276 3.327378 5.366393 3.962057 10.760460 8.223023 1.099702 8.619802 8.472720 9.479935 9.278702 4.516363 6.038315 3.686744 8.121800 8.085345 9.272874 0.000000 6.527265 2.134364 6.733415 11.429762 10.452440 5.152969 7.781360 6.492109 9.028834 5.195050 4.087431 2.774614 4.222425 2.874075 10.268744 7.025288 1.108110 7.875235 7.917506 9.299918 8.986708 4.539374 4.729592 2.383791 6.976699 6.709442 8.097427 1.803958 0.000000 6.536097 2.134308 6.761089 11.348596 10.549668 5.154538 7.749698 6.491739 8.974117 5.200117 4.089201 2.777888 4.230209 2.880942 10.265322 7.046552 1.108134 8.044083 7.688560 9.050921 9.077258 4.540948 4.740299 2.392429 6.761918 6.973095 8.121206 1.803925 1.810765 0.000000 6.693924 10.617406 5.959006 0.996018 2.384596 7.105486 4.477904 5.772771 3.271326 7.515946 8.250513 9.545678 8.918798 9.844127 1.968238 7.544867 11.960035 4.596407 4.724356 3.475356 3.644318 8.227703 9.413291 10.903503 8.200266 8.260403 6.972963 12.653343 12.221323 12.178055 0.000000 0.9128118 0.2031210 0.1679337 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= 189 189 189 189 189 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 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= 8515 NPrTT= 43764 LenC2= 7352 LenP2D= 23946. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 4.43D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 189 189 189 189 189 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -840.398065316874 -840.383904408748 0.014160908126 -840.622429443321 -0.238525034573 -840.605378444089 0.017050999232 -840.709683899427 -0.104305455338 -840.722230578273 -0.012546678846 -840.722610221652 -0.000379643379 -840.722729019834 -0.000118798182 -840.722737859672 -0.000008839838 -840.722635929581 0.000101930091 -840.722635740763 0.000000188819 -840.722636177346 -0.000000436583 -840.722636229744 -0.000000052398 -840.722636243404 -0.000000013660 -840.722636244835 -0.000000001431 -840.722636244888 -0.000000000053 -840.722636244876 0.000000000012 -840.722636245 17 8.377885102033e+02 -4.318484337626e+03 1.464643501031e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 939524096 MDV= 745310946 LenX= 745310946 LenY= 745271301 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.54530856e+00 7.47929890e-01 1.41988448e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 8 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 -0.000542388 0.008307733 0.005426736 -0.001789881 -0.006293653 -0.005056249 0.015561017 -0.045025503 -0.060913151 0.023136245 -0.020804961 -0.005803040 -0.019872467 0.064528294 0.021949794 -0.002313956 -0.005572240 -0.004977276 0.009558008 0.008888400 0.004193395 -0.014179383 0.041363417 0.055762119 -0.007085243 -0.010495062 -0.008480809 0.003119238 -0.001562941 0.000333849 -0.002829737 -0.000939100 -0.000912040 0.009980982 -0.008156724 -0.009257109 0.001890971 0.005603421 0.003938653 -0.008058974 -0.001302840 0.000565664 0.014477899 -0.047019563 -0.015540075 0.014329242 0.000418806 -0.001725545 0.002781944 -0.011216096 -0.010005411 0.002221171 -0.009647021 0.000234639 0.000185072 0.000878272 -0.005560361 0.001637638 0.006613235 -0.000606934 0.000330320 0.002577915 0.006879491 -0.000267569 0.001868482 0.001673080 -0.000863478 0.003391111 0.002905285 -0.004416380 0.000216725 0.001224011 -0.004369362 0.000817543 0.008154214 -0.006019755 0.006563347 -0.000469167 -0.002968316 0.005727729 0.005110426 -0.008195524 0.000621883 0.002309928 -0.006853476 0.006822169 -0.000123139 -0.005291559 -0.000421238 0.008210514 -0.003292299 0.003248463 0.000558509 0.064528294 0.015374728 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -840.740366311275 -840.740387252183 -0.000020940908 -840.740387171714 0.000000080470 -840.740387352280 -0.000000180566 -840.740387437301 -0.000000085022 -840.740387440422 -0.000000003121 -840.740387440897 -0.000000000474 -840.740387440973 -0.000000000076 -840.740387440966 0.000000000007 -840.740387441 9 8.368392485297e+02 -4.275648497421e+03 1.443789669877e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 939524096 MDV= 745310946 LenX= 745310946 LenY= 745271301 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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41.569361 29.116182 29.116189 29.116485 29.117322 29.117142 15.958008 15.956052 15.955900 15.956243 15.958266 15.958315 15.953417 15.954417 15.953967 15.952924 15.955390 15.954948 2.509129 2.534423 2.535716 2.603421 2.857116 1.604507 1.536673 1.647307 1.692424 1.664015 1.621718 1.706227 1.621517 1.587820 1.811640 1.520702 1.707628 1.607497 1.370644 1.492674 1.122747 1.190553 1.156834 2.167345 1.266674 1.553046 1.602079 1.431547 1.343960 1.696256 1.297168 1.777985 1.474594 1.741521 1.953714 1.743236 1.574607 1.372655 2.186512 2.089985 2.402442 1.833583 1.471657 2.415803 2.366309 1.902847 1.741107 2.271933 1.706837 1.842423 1.952806 1.885669 1.585303 1.212305 1.307329 1.314159 1.225565 1.893795 1.289768 1.762741 1.271417 2.210308 1.531374 1.322023 1.228351 2.013083 1.583475 1.512003 1.527741 1.751358 1.698103 1.405057 1.451539 1.372090 1.222794 1.606036 1.452728 1.872748 1.892404 1.359496 1.396880 1.333482 1.921878 1.548559 1.808060 1.911185 1.338605 1.384725 1.870978 1.375255 1.996951 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29 30 31 O O 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 -0.277142 -0.261243 -0.239493 -0.415265 -0.245060 0.179249 -0.474816 0.133700 -0.492473 0.204826 -0.465058 0.331401 -0.347914 -0.360444 0.179025 -0.534675 -0.536006 0.276764 0.253279 0.260336 0.282726 0.305189 0.238094 0.243699 0.222109 0.225080 0.254705 0.248904 0.218615 0.218377 0.373512 0.00000 -1.65320889e+00 8.68574150e-01 1.44122827e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.2020 2.2077 3.6632 5.9959 -72.8789 -102.7095 -98.4121 0.6612 -1.8152 1.1425 18.4546 -11.3760 -7.0786 0.6612 -1.8152 1.1425 -60.5683 35.2670 6.6762 -41.1673 -9.2891 1.0983 -7.1901 31.3067 17.1604 -16.4914 -4378.8914 -1170.7023 -642.0221 -129.6885 81.9118 -588.9099 -291.0521 11.2242 -298.4725 -1206.5558 -1089.8078 -278.9040 -109.4675 2.1503 -182.6211 0 -840.7403874 7.392E-9 2.127E-5 13.72054,-8.4577656,-5.2627744,0.4916185,-1.3495559,0.8494275 C01 [X(C12H14O5)] -1.6532089 0.8685742 1.4412283 @ 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-0.000004049 0.000008222 0.000001644 -0.000005384 0.000010392 -0.000012709 -0.000000322 0.000008592 0.000001200 -0.000017387 0.000005754 0.000017505 0.000011870 224.1253999999999 AuxInfo=1/0/N:17,16,14,7,13,9,11,12,6,8,10,15,3,4,5,2,1/CRV:3.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,15.1/rA:31OOO1OO1C3CC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s3s6s7;s7;s1s6;s6;s2s11;s10;s12s13;s4s5s9;s1;s2;s7;s7;s9;s9;s11;s13;s14;s16;s16;s16;s17;s17;s17;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000266062 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H14O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 224.1253999999999 0 1 AuxInfo=1/0/N:17,16,14,7,13,9,11,12,6,8,10,15,3,4,5,2,1/CRV:3.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,15.1/rA:31OOO1OO1C3CC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s3s6s7;s7;s1s6;s6;s2s11;s10;s12s13;s4s5s9;s1;s2;s7;s7;s9;s9;s11;s13;s14;s16;s16;s16;s17;s17;s17;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26026.inp" -scrdir="/scratch/" chk=000266062-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 000266062 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 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 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000113 0.000040 0.049989 0.016345 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.880342e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1154.2791864684 198 464 198 63 63 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 0 224.1253999999999 AuxInfo=1/0/N:17,16,14,7,13,9,11,12,6,8,10,15,3,4,5,2,1/CRV:3.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,15.1/rA:31OOO1OO1C3CC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s3s6s7;s7;s1s6;s6;s2s11;s10;s12s13;s4s5s9;s1;s2;s7;s7;s9;s9;s11;s13;s14;s16;s16;s16;s17;s17;s17;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.643533 0.000000 4.237348 4.902101 0.000000 6.175991 9.756952 5.048441 0.000000 4.590531 9.097754 4.949017 2.318911 0.000000 2.429489 3.708515 2.400340 6.328699 5.431368 0.000000 2.760140 6.269232 2.423428 3.749768 2.909148 2.641520 0.000000 2.976314 4.852195 1.270388 4.943693 4.356855 1.509850 1.525604 0.000000 4.263772 7.356554 2.756811 2.407076 2.481107 3.956413 1.535724 2.538451 0.000000 1.403549 4.241992 3.739380 6.863108 5.562917 1.435724 3.146267 2.625488 4.658918 0.000000 3.714794 2.382391 2.753112 7.409361 6.728739 1.416350 3.890231 2.479783 5.003863 2.446048 0.000000 4.243735 1.404651 4.160636 8.732495 7.891391 2.471473 5.104911 3.805499 6.333924 2.840734 1.409140 0.000000 2.471682 3.763576 4.862761 8.273873 6.922779 2.465828 4.558036 3.893430 6.062285 1.414824 2.805529 2.443410 0.000000 3.758013 2.500250 5.041371 9.115623 7.975488 2.856430 5.376115 4.361660 6.784185 2.460664 2.439815 1.416027 1.411336 0.000000 4.839359 8.716800 4.220318 1.404957 1.252400 5.157424 2.529758 3.866015 1.512152 5.577690 6.338435 7.609556 6.987228 7.890808 0.000000 1.465924 6.519786 5.701371 7.167801 5.340927 3.769863 4.089914 4.441959 5.518872 2.464136 4.909850 5.128472 2.862591 4.273755 5.835886 0.000000 6.528217 1.463493 6.341523 11.121636 10.336918 4.919870 7.545032 6.194663 8.718976 5.143828 3.718809 2.450301 4.299921 2.889512 10.036575 7.161819 0.000000 2.461215 6.593285 3.113401 4.044827 2.580056 2.942703 1.107179 2.157559 2.185725 3.117687 4.265054 5.359110 4.494115 5.452515 2.666832 3.631754 7.793648 0.000000 2.413158 6.457221 3.190620 4.063335 3.166897 2.852804 1.105482 2.162411 2.199131 3.008543 4.158507 5.223729 4.358880 5.304857 2.913455 3.598749 7.642194 1.739725 0.000000 4.822264 7.489075 2.945705 2.516543 3.268168 4.309224 2.202226 2.923799 1.103676 5.103134 5.218672 6.552407 6.458535 7.087589 2.145405 6.087913 8.865234 3.105503 2.516503 0.000000 4.864481 7.285522 2.451545 2.782278 3.074699 4.157064 2.177153 2.667212 1.107893 5.065542 5.008491 6.389388 6.431142 7.002512 2.138043 6.185722 8.694745 2.648920 3.099757 1.752699 0.000000 4.584130 2.584910 2.351778 7.330141 6.954523 2.158276 4.137822 2.617476 4.963628 3.431782 1.094205 2.173528 3.899688 3.433647 6.398377 5.875969 4.044228 4.645681 4.563390 5.076051 4.785481 0.000000 2.733836 4.651885 5.853408 8.848743 7.313043 3.461286 5.233812 4.799085 6.765978 2.182279 3.898835 3.425885 1.093444 2.159204 7.530383 2.520937 4.941767 5.039650 4.908316 7.198961 7.221531 4.993016 0.000000 4.633859 2.796875 6.109597 10.189113 8.991645 3.950306 6.447199 5.455681 7.870340 3.441628 3.441610 2.194413 2.165160 1.094077 8.952810 4.894600 2.593152 6.483644 6.327363 8.164761 8.094674 4.352906 2.464852 0.000000 2.133994 6.535141 6.212288 7.795102 6.123479 4.149161 4.716047 4.966787 6.140697 2.798691 5.148200 5.188308 2.858904 4.202293 6.528298 1.107080 7.046594 4.462386 4.042285 6.552763 6.880372 6.155272 2.319520 4.686044 0.000000 2.132816 6.498191 6.146438 7.903039 5.959732 4.121186 4.754122 4.939796 6.202622 2.783676 5.111801 5.155033 2.847662 4.180402 6.526992 1.106944 7.014358 4.145535 4.457982 6.871957 6.735666 6.113423 2.328093 4.669510 1.812188 0.000000 2.044966 7.513911 6.096790 6.723193 4.762098 4.473843 4.136250 4.838206 5.398107 3.332508 5.738622 6.111942 3.933233 5.342094 5.428888 1.099643 8.223243 3.569773 3.597973 6.009278 6.145653 6.628270 3.615198 5.991979 1.805339 1.804596 0.000000 7.521628 2.046994 6.865878 11.781925 11.139068 5.739965 8.315526 6.894661 9.387173 6.123537 4.429276 3.327378 5.366393 3.962057 10.760460 8.223024 1.099703 8.619802 8.472721 9.479935 9.278702 4.516363 6.038315 3.686744 8.121800 8.085345 9.272874 0.000000 6.527265 2.134363 6.733415 11.429761 10.452439 5.152968 7.781359 6.492109 9.028833 5.195049 4.087431 2.774614 4.222425 2.874075 10.268743 7.025288 1.108110 7.875234 7.917506 9.299918 8.986708 4.539373 4.729592 2.383791 6.976699 6.709441 8.097427 1.803958 0.000000 6.536097 2.134307 6.761089 11.348595 10.549667 5.154538 7.749697 6.491739 8.974116 5.200117 4.089200 2.777888 4.230208 2.880941 10.265321 7.046552 1.108134 8.044083 7.688559 9.050920 9.077258 4.540948 4.740299 2.392429 6.761918 6.973095 8.121206 1.803925 1.810764 0.000000 6.693924 10.617406 5.959005 0.996018 2.384596 7.105485 4.477904 5.772770 3.271326 7.515946 8.250513 9.545678 8.918797 9.844127 1.968239 7.544867 11.960034 4.596407 4.724356 3.475356 3.644318 8.227703 9.413291 10.903502 8.200266 8.260402 6.972963 12.653343 12.221323 12.178054 0.000000 C12H14O5 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 0 224.1253999999999 AuxInfo=1/0/N:17,16,14,7,13,9,11,12,6,8,10,15,3,4,5,2,1/CRV:3.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,15.1/rA:31OOO1OO1C3CC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s3s6s7;s7;s1s6;s6;s2s11;s10;s12s13;s4s5s9;s1;s2;s7;s7;s9;s9;s11;s13;s14;s16;s16;s16;s17;s17;s17;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9128117 0.2031210 0.1679337 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= 8515 NPrTT= 43764 LenC2= 7352 LenP2D= 23946. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 4.43D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 189 189 189 189 189 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -840.413485425828 -840.326985527603 0.086499898225 -840.624184300047 -0.297198772444 -840.544758238444 0.079426061603 -840.702376328461 -0.157618090017 -840.739957364438 -0.037581035977 -840.740113043181 -0.000155678743 -840.740230103792 -0.000117060610 -840.740238717460 -0.000008613668 -840.740400710444 -0.000161992984 -840.740399401306 0.000001309138 -840.740401182125 -0.000001780819 -840.740401182575 -0.000000000450 -840.740401213274 -0.000000030699 -840.740401217450 -0.000000004176 -840.740401217655 -0.000000000204 -840.740401217677 -0.000000000022 -840.740401217698 -0.000000000022 -840.740401218 18 8.368392144124e+02 -4.275648280878e+03 1.443789478780e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153679. IVT= 138928 IEndB= 138928 NGot= 939524096 MDV= 745310618 LenX= 745310618 LenY= 745270973 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= 19701 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= 939523584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198024002. 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= 19701 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= 8.86D-15 1.04D-09 XBig12= 4.35D+02 1.38D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.86D-15 1.04D-09 XBig12= 1.91D+02 2.96D+00. 93 vectors produced by pass 2 Test12= 8.86D-15 1.04D-09 XBig12= 6.46D-01 6.87D-02. 93 vectors produced by pass 3 Test12= 8.86D-15 1.04D-09 XBig12= 3.27D-04 1.76D-03. 67 vectors produced by pass 4 Test12= 8.86D-15 1.04D-09 XBig12= 4.59D-08 1.92D-05. 12 vectors produced by pass 5 Test12= 8.86D-15 1.04D-09 XBig12= 3.73D-12 1.96D-07. 3 vectors produced by pass 6 Test12= 8.86D-15 1.04D-09 XBig12= 1.70D-15 4.02D-09. InvSVY: IOpt=1 It= 1 EMax= 8.43D-15 Solved reduced A of dimension 454 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 216.336 5.275 164.077 0.724 -1.350 79.438 338.477 -2.286 367.686 0.828 -5.016 130.048 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1711.800S Sun Mar 4 11:29:18 2018 -18.80574 -18.80573 -18.79559 -18.76313 -18.74724 -10.03425 -9.98704 -9.97935 -9.96947 -9.96188 -9.95546 -9.92620 -9.92438 -9.92176 -9.91037 -9.90908 -9.90007 -1.01163 -0.98183 -0.97183 -0.94310 -0.93099 -0.78807 -0.72442 -0.70571 -0.69818 -0.65896 -0.63679 -0.62756 -0.57882 -0.54745 -0.53394 -0.50450 -0.47795 -0.46393 -0.45713 -0.44360 -0.43051 -0.42410 -0.41700 -0.41065 -0.40298 -0.39745 -0.39072 -0.38280 -0.37980 -0.37265 -0.35607 -0.34857 -0.33848 -0.33119 -0.32754 -0.32071 -0.31166 -0.29698 -0.28954 -0.28199 -0.27192 -0.25605 -0.23598 -0.23037 -0.20029 -0.18803 -0.09091 -0.04620 -0.03277 -0.00335 0.02901 0.03994 0.04259 0.07600 0.08634 0.09352 0.09988 0.10579 0.13091 0.13640 0.14051 0.14720 0.15431 0.15736 0.16387 0.16644 0.16938 0.17254 0.17951 0.18395 0.18881 0.20261 0.21511 0.21661 0.22642 0.23065 0.24484 0.24935 0.26620 0.27135 0.27415 0.27653 0.28061 0.29368 0.29590 0.29685 0.30283 0.32746 0.33227 0.33598 0.34362 0.34994 0.35533 0.36050 0.37845 0.38229 0.39256 0.39720 0.40112 0.41676 0.42547 0.43033 0.44096 0.44921 0.46176 0.47479 0.50212 0.50591 0.51307 0.51495 0.53268 0.55358 0.58292 0.60177 0.60754 0.62082 0.63616 0.65566 0.66566 0.69174 0.71584 0.74697 0.74916 0.76595 0.77850 0.79073 0.79699 0.80001 0.82852 0.84187 0.84843 0.85229 0.86043 0.88438 0.91219 0.93457 0.94324 0.96265 0.98241 1.00068 1.01637 1.02528 1.03379 1.04236 1.04765 1.06878 1.08970 1.10713 1.13597 1.14729 1.16065 1.18906 1.21124 1.24054 1.29009 1.34225 1.36728 1.45007 1.47242 1.56699 1.66927 1.69413 1.74914 1.82331 22.27970 22.40814 22.49606 22.50722 22.51319 22.56152 22.59113 22.63960 22.67753 22.69010 22.71659 22.77891 41.45442 41.52891 41.53774 41.55201 41.56936 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 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 -0.277168 -0.261229 -0.239409 -0.415265 -0.245078 0.179210 -0.474869 0.133570 -0.492531 0.204920 -0.464997 0.331205 -0.347908 -0.360385 0.179082 -0.534635 -0.535924 0.276810 0.253320 0.260344 0.282745 0.305181 0.238095 0.243713 0.222090 0.225067 0.254703 0.248887 0.218598 0.218361 0.373498 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O O O C C C C C C C C C C C C -0.277168 -0.261229 -0.239409 -0.041767 -0.245078 0.179210 0.055261 0.133570 0.050558 0.204920 -0.159816 0.331205 -0.109814 -0.116672 0.179082 0.167226 0.149921 0.00000 -1.39422425e+00 1.86152076e+00 3.94779263e-01 2.16335677e+02 5.27524154e+00 1.64076601e+02 7.23698085e-01 -1.35037193e+00 7.94382555e+01 -0.0009 0.0000 0.0004 2.3620 4.1923 5.2518 17.0139 22.5771 51.2698 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 16.7580 22.5679 51.2653 63.5302 74.2429 92.5406 102.3606 143.5033 161.6091 180.1653 193.1362 221.2723 231.8581 258.6032 270.2051 304.7434 350.9105 371.7599 404.2264 423.5682 457.1833 508.1452 522.2232 526.0667 572.9977 602.8681 610.5986 640.3501 648.2618 691.5039 728.7851 740.7422 795.8937 803.2368 850.9199 899.2632 912.9178 942.0533 979.4035 986.4686 1008.4239 1028.2224 1051.4458 1092.3294 1111.9228 1112.3391 1129.1521 1146.9443 1150.6515 1157.8231 1176.6689 1210.8701 1237.5022 1241.0107 1251.3511 1266.1986 1321.8106 1373.5817 1385.8157 1410.6805 1413.6704 1433.5164 1439.1716 1439.4767 1467.4810 1468.6298 1470.4879 1473.7742 1486.1747 1561.8572 1572.6818 1626.6648 1662.0837 2954.0921 2963.8771 3002.1358 3008.6250 3039.9017 3047.3748 3054.9924 3074.0081 3125.8913 3128.7056 3151.8260 3166.7751 3173.1173 3511.2000 7.3741 9.7746 4.3493 5.2265 3.2600 3.4548 2.9547 2.6581 4.4740 3.8121 4.1102 5.7699 1.0965 1.1642 5.0320 4.7240 5.5263 5.0906 6.9590 3.2798 3.3738 2.0892 3.9386 2.9560 4.3002 3.5993 2.8767 2.5039 2.3657 5.8188 3.1027 5.5964 1.6179 1.7377 6.4265 3.8960 1.4379 1.4051 8.2092 7.5897 2.4461 2.8354 2.5739 2.5639 1.2597 1.2578 1.7216 1.3187 1.4293 1.4532 1.7449 1.7523 1.9643 2.6326 1.2685 1.6413 1.9287 2.1922 6.2187 3.5078 1.1478 1.2594 1.1660 1.0897 1.0638 1.2050 1.0508 1.0732 1.8102 7.6279 7.5685 6.9823 8.0454 1.0334 1.0326 1.0646 1.0634 1.1038 1.0949 1.1043 1.0955 1.0987 1.0998 1.0871 1.0913 1.0954 1.0638 0.0012 0.0029 0.0067 0.0124 0.0106 0.0174 0.0182 0.0323 0.0688 0.0729 0.0903 0.1664 0.0347 0.0459 0.2165 0.2585 0.4009 0.4145 0.6700 0.3467 0.4155 0.3178 0.6329 0.4820 0.8319 0.7707 0.6319 0.6049 0.5857 1.6394 0.9709 1.8092 0.6038 0.6605 2.7416 1.8563 0.7061 0.7347 4.6395 4.3515 1.4656 1.7662 1.6765 1.8024 0.9176 0.9170 1.2933 1.0221 1.1149 1.1478 1.4234 1.5138 1.7724 2.3888 1.1703 1.5504 1.9854 2.4370 7.0365 4.1128 1.3515 1.5248 1.4229 1.3303 1.3498 1.5313 1.3387 1.3734 2.3557 10.9633 11.0291 10.8854 13.0949 5.3135 5.3445 5.6533 5.6715 6.0097 5.9908 6.0724 6.0991 6.3251 6.3430 6.3630 6.4478 6.4980 7.7274 0.5614 5.5148 0.9682 1.7156 6.0692 0.1012 1.1159 3.4548 3.9565 0.9888 3.4450 1.5355 0.1174 0.7140 5.7002 10.7976 2.4839 0.3263 0.8561 1.0092 48.9708 67.4869 0.6840 7.5736 38.0259 5.8568 4.4594 53.8433 66.0732 36.5666 0.6897 6.6142 0.5706 71.1995 7.6156 2.8866 1.5008 15.7374 44.9885 43.5192 60.6222 65.5297 223.6375 60.1574 0.1212 0.1174 3.1108 8.6599 9.2748 2.9092 125.1887 83.6129 27.8412 62.9654 37.6569 157.0689 193.1975 31.5603 30.7468 142.5763 13.6842 22.9619 16.0500 40.0236 31.9932 176.9462 13.8912 0.8382 99.9356 131.7714 60.3048 4.4029 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