Gaussian 09 GINC-KIMIK2026 CBGUSER 000228900 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 204.09269999999992 0 1 AuxInfo=1/0/N:14,15,10,11,8,9,12,13,7,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)/CRV:7.3,8.3,10.1,11.1/rA:29OOOOO1O1CCCCCC3C3CCHHHHHHHHHHHHHH/rB:;;;;;s1s2;s7;s7;s1;s2s10;s3s5s8;s4s6s9;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15342.inp" -scrdir="/scratch/" chk=000228900.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 000228900 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 16 16 16 16 16 16 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 15.9949146 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 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 (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 1 1 2 2 3 3 4 4 5 6 7 7 8 8 8 9 9 9 10 10 10 11 11 14 14 14 15 15 15 7 10 7 11 12 14 13 15 12 13 8 9 12 16 17 13 18 19 11 20 21 22 23 24 25 26 27 28 29 1.4396 1.4472 1.4396 1.4472 1.3776 1.4533 1.3776 1.4533 1.209 1.209 1.5311 1.5311 1.4967 1.1134 1.1264 1.4967 1.1134 1.1264 1.5312 1.1031 1.1026 1.1031 1.1026 1.0948 1.0948 1.0944 1.0948 1.0948 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 12 13 1 1 1 2 2 8 7 7 7 12 12 16 7 7 7 13 13 18 1 1 1 11 11 20 2 2 2 10 10 22 3 3 5 4 4 6 3 3 3 24 24 25 4 4 4 27 27 28 1 2 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 10 11 14 15 2 8 9 8 9 9 12 16 17 16 17 17 13 18 19 18 19 19 11 20 21 20 21 21 10 22 23 22 23 23 5 8 8 6 9 9 24 25 26 25 26 26 27 28 29 28 29 29 110.5761 110.576 116.5934 116.5922 106.8627 107.0149 110.4514 110.45 107.015 114.7956 113.3971 109.8729 108.4873 111.1022 108.8287 104.7521 113.4022 109.873 108.4871 111.0987 108.8268 104.7521 105.2802 106.4756 105.0928 114.0271 114.5927 110.481 105.2805 106.4752 105.093 114.027 114.5924 110.4811 121.9345 108.1431 129.9093 121.9335 108.1412 129.9121 109.6874 102.5488 109.4191 112.066 110.7577 112.0346 109.6862 102.5486 109.4206 112.0662 110.7577 112.0344 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 7 7 7 11 11 11 7 7 7 14 14 12 12 12 15 15 13 13 13 1 1 1 2 2 2 9 9 9 1 1 1 2 2 2 8 8 8 7 7 16 16 17 17 7 7 18 18 19 19 1 1 1 20 20 20 21 21 21 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 10 10 10 7 7 7 11 11 11 12 12 14 14 14 13 13 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 2 8 9 11 20 21 1 8 9 10 22 23 5 8 24 25 26 6 9 27 28 29 12 16 17 12 16 17 12 16 17 13 18 19 13 18 19 13 18 19 3 5 3 5 3 5 4 6 4 6 4 6 2 22 23 2 22 23 2 22 23 -4.0801 -122.4105 111.9839 10.005 -111.3917 131.3713 -4.0762 111.987 -122.4083 10.0027 -111.394 131.3689 0.7793 -178.0257 -58.2042 -177.4401 63.4818 0.7775 -178.0218 -58.2242 -177.4597 63.4619 177.2832 52.2867 -61.6889 61.315 -63.6814 -177.6571 -59.7682 175.2353 61.2596 61.3236 -63.6721 -177.6477 177.2925 52.2968 -61.6788 -59.7607 175.2436 61.2679 -145.1064 36.2159 -20.7741 160.5481 94.0581 -84.6196 -145.1422 36.1862 -20.8087 160.5197 94.0204 -84.6511 -11.966 104.3728 -126.9203 104.373 -139.2882 -10.5813 -126.9199 -10.5812 118.1257 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 152 174 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 29 29 29 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= 7021 NPrTT= 35868 LenC2= 6418 LenP2D= 21296. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 3.00D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00355 0.00506 0.00651 0.00810 0.00825 0.00930 0.00987 0.01080 0.01204 0.01988 0.01990 0.03995 0.04083 0.04387 0.04562 0.04757 0.04981 0.05192 0.05479 0.05507 0.06131 0.08369 0.09488 0.09536 0.09949 0.10148 0.10169 0.10649 0.10651 0.10703 0.10945 0.11174 0.11964 0.12956 0.13204 0.14935 0.15960 0.16000 0.16000 0.16000 0.16029 0.16238 0.19777 0.22010 0.22043 0.24210 0.24367 0.24995 0.25000 0.25000 0.26418 0.27679 0.28361 0.29323 0.30919 0.30920 0.31449 0.32112 0.32238 0.32425 0.32727 0.33339 0.33367 0.33392 0.33457 0.34261 0.34268 0.34269 0.34287 0.34306 0.34483 0.36017 0.36130 0.37571 0.37821 0.39392 0.40227 0.48473 0.49536 0.85513 1.00408 RFO step: Lambda=-7.02510995D-07. 1 2 3 0.00203518 0.00000284 0.00000000 0.00000913 0.00000875 0.00000875 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 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 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 2.80964 2.79787 2.80963 2.79787 2.63829 2.80493 2.63829 2.80493 2.36876 2.36876 2.91043 2.91043 2.86638 2.08011 2.09234 2.86639 2.08011 2.09234 2.90614 2.09309 2.08084 2.09309 2.08084 2.08382 2.07644 2.08419 2.08382 2.07644 2.08419 1.86740 1.86739 2.01587 2.01588 1.85385 1.85302 1.93491 1.93491 1.85302 2.02772 1.98723 1.90684 1.87736 1.91102 1.88788 1.89102 1.98724 1.90684 1.87737 1.91101 1.88788 1.89101 1.78991 1.93040 1.86790 1.94818 1.99680 1.92435 1.78991 1.93040 1.86790 1.94818 1.99680 1.92435 2.13732 1.92041 2.22517 2.13732 1.92040 2.22518 1.92186 1.82767 1.92410 1.94273 1.90521 1.94143 1.92185 1.82767 1.92410 1.94273 1.90521 1.94143 -0.21796 -2.27862 1.78764 0.54722 -1.53226 2.65429 -0.21801 1.78760 -2.27866 0.54725 -1.53223 2.65432 0.01458 -3.10333 -1.05143 3.14156 1.05176 0.01461 -3.10337 -1.05146 3.14153 1.05172 3.03927 0.89686 -1.15228 1.03315 -1.10927 3.12478 -1.08388 3.05690 1.00776 1.03306 -1.10934 3.12472 3.03918 0.89678 -1.15234 -1.08396 3.05683 1.00770 -2.48196 0.68482 -0.34183 2.82495 1.71554 -1.40087 -2.48204 0.68467 -0.34192 2.82479 1.71544 -1.40104 -0.66767 1.39932 -2.68342 1.39932 -2.81689 -0.61643 -2.68342 -0.61643 1.58402 -0.00006 0.00022 -0.00006 0.00022 0.00025 -0.00013 0.00025 -0.00013 0.00002 0.00002 0.00005 0.00005 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00005 -0.00004 0.00000 -0.00004 0.00000 0.00003 0.00002 0.00002 0.00003 0.00002 0.00002 0.00000 0.00000 -0.00008 -0.00008 0.00004 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00002 0.00000 -0.00001 -0.00003 -0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00002 -0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00003 -0.00002 0.00001 -0.00003 -0.00001 0.00001 0.00003 -0.00002 0.00001 -0.00005 -0.00001 0.00006 -0.00005 -0.00001 0.00006 0.00002 0.00003 0.00004 -0.00003 -0.00003 -0.00002 0.00002 0.00003 0.00004 -0.00003 -0.00003 -0.00002 0.00000 -0.00002 0.00001 0.00003 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00003 -0.00002 -0.00003 0.00001 -0.00001 -0.00003 -0.00002 -0.00003 0.00001 0.00003 0.00001 -0.00003 -0.00001 -0.00003 0.00000 0.00001 0.00000 -0.00003 -0.00001 -0.00003 0.00001 0.00003 0.00001 0.00000 0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00003 -0.00035 0.00082 -0.00035 0.00082 0.00062 -0.00046 0.00062 -0.00046 -0.00001 -0.00001 0.00008 0.00008 -0.00004 -0.00003 -0.00004 -0.00004 -0.00003 -0.00004 0.00031 -0.00007 -0.00003 -0.00007 -0.00003 0.00017 0.00011 0.00016 0.00017 0.00011 0.00016 -0.00003 -0.00003 -0.00054 -0.00054 0.00043 -0.00008 0.00022 0.00022 -0.00009 -0.00059 0.00007 0.00016 0.00006 -0.00026 -0.00012 0.00010 0.00008 0.00016 0.00006 -0.00026 -0.00012 0.00010 -0.00003 -0.00004 -0.00032 0.00050 -0.00029 0.00014 -0.00003 -0.00004 -0.00032 0.00050 -0.00029 0.00014 0.00007 -0.00005 0.00013 0.00007 -0.00006 0.00013 0.00025 0.00035 0.00030 -0.00036 -0.00022 -0.00028 0.00025 0.00035 0.00030 -0.00036 -0.00022 -0.00028 0.00014 -0.00027 0.00038 -0.00031 -0.00085 -0.00079 0.00013 0.00038 -0.00028 -0.00030 -0.00085 -0.00079 0.00044 -0.00029 -0.00177 -0.00168 -0.00170 0.00045 -0.00031 -0.00177 -0.00167 -0.00169 -0.00017 0.00000 -0.00024 -0.00074 -0.00057 -0.00081 -0.00035 -0.00018 -0.00042 -0.00080 -0.00063 -0.00086 -0.00024 -0.00006 -0.00029 -0.00043 -0.00025 -0.00048 0.00060 -0.00018 0.00065 -0.00012 0.00056 -0.00021 0.00064 -0.00017 0.00069 -0.00013 0.00060 -0.00022 0.00047 0.00064 0.00101 0.00064 0.00081 0.00118 0.00101 0.00118 0.00155 -0.00009 0.00023 -0.00009 0.00022 0.00025 -0.00014 0.00026 -0.00014 -0.00004 -0.00004 0.00019 0.00018 -0.00006 0.00001 0.00000 -0.00008 0.00001 0.00000 -0.00047 -0.00016 0.00003 -0.00016 0.00003 -0.00004 -0.00002 -0.00006 -0.00004 -0.00002 -0.00006 -0.00015 -0.00015 0.00015 0.00015 0.00001 -0.00006 0.00002 0.00003 -0.00004 0.00003 -0.00003 -0.00010 -0.00009 -0.00010 0.00013 0.00021 -0.00010 -0.00008 -0.00008 -0.00006 0.00012 0.00022 -0.00010 -0.00020 0.00002 -0.00018 0.00018 0.00024 -0.00010 -0.00020 0.00002 -0.00018 0.00018 0.00024 -0.00031 0.00001 0.00030 -0.00029 0.00002 0.00027 -0.00005 0.00003 0.00016 -0.00007 -0.00011 0.00005 -0.00005 0.00003 0.00017 -0.00007 -0.00011 0.00005 -0.00015 -0.00017 -0.00018 0.00051 0.00086 0.00067 -0.00016 -0.00021 -0.00017 0.00051 0.00087 0.00068 0.00009 -0.00005 -0.00256 -0.00247 -0.00262 -0.00011 0.00016 -0.00254 -0.00245 -0.00261 -0.00043 -0.00021 -0.00035 -0.00043 -0.00021 -0.00035 -0.00043 -0.00021 -0.00035 -0.00012 0.00009 -0.00008 -0.00011 0.00009 -0.00008 -0.00007 0.00013 -0.00004 0.00100 0.00086 0.00078 0.00064 0.00105 0.00091 0.00079 0.00109 0.00058 0.00087 0.00087 0.00117 -0.00060 -0.00098 -0.00065 -0.00098 -0.00135 -0.00102 -0.00065 -0.00102 -0.00069 -0.00044 0.00105 -0.00044 0.00105 0.00088 -0.00060 0.00088 -0.00061 -0.00005 -0.00005 0.00027 0.00026 -0.00010 -0.00002 -0.00004 -0.00011 -0.00002 -0.00004 -0.00016 -0.00023 0.00001 -0.00023 0.00001 0.00012 0.00009 0.00010 0.00012 0.00009 0.00010 -0.00018 -0.00018 -0.00039 -0.00040 0.00044 -0.00015 0.00024 0.00025 -0.00013 -0.00056 0.00004 0.00006 -0.00003 -0.00036 0.00001 0.00031 -0.00002 0.00008 -0.00002 -0.00033 0.00000 0.00032 -0.00013 -0.00024 -0.00030 0.00032 -0.00011 0.00038 -0.00013 -0.00024 -0.00030 0.00032 -0.00011 0.00037 -0.00027 -0.00009 0.00038 -0.00027 -0.00008 0.00036 0.00020 0.00038 0.00046 -0.00043 -0.00034 -0.00023 0.00020 0.00037 0.00046 -0.00043 -0.00034 -0.00023 -0.00001 -0.00044 0.00020 0.00020 0.00001 -0.00012 -0.00003 0.00016 -0.00046 0.00021 0.00002 -0.00011 0.00053 -0.00034 -0.00433 -0.00414 -0.00432 0.00035 -0.00015 -0.00431 -0.00412 -0.00430 -0.00061 -0.00021 -0.00059 -0.00117 -0.00078 -0.00115 -0.00079 -0.00040 -0.00077 -0.00092 -0.00054 -0.00094 -0.00035 0.00003 -0.00037 -0.00050 -0.00012 -0.00052 0.00160 0.00069 0.00144 0.00052 0.00161 0.00069 0.00143 0.00091 0.00127 0.00075 0.00147 0.00095 -0.00013 -0.00034 0.00036 -0.00034 -0.00054 0.00016 0.00036 0.00016 0.00085 2.80920 2.79892 2.80919 2.79892 2.63917 2.80432 2.63917 2.80432 2.36871 2.36871 2.91070 2.91069 2.86628 2.08009 2.09230 2.86627 2.08009 2.09230 2.90598 2.09286 2.08085 2.09286 2.08085 2.08394 2.07653 2.08429 2.08394 2.07653 2.08429 1.86721 1.86721 2.01548 2.01548 1.85429 1.85287 1.93515 1.93516 1.85290 2.02717 1.98727 1.90690 1.87733 1.91066 1.88789 1.89133 1.98722 1.90691 1.87735 1.91068 1.88788 1.89133 1.78978 1.93016 1.86760 1.94850 1.99669 1.92472 1.78977 1.93016 1.86760 1.94850 1.99669 1.92472 2.13705 1.92032 2.22555 2.13706 1.92032 2.22554 1.92206 1.82805 1.92456 1.94231 1.90487 1.94120 1.92205 1.82805 1.92456 1.94231 1.90487 1.94120 -0.21798 -2.27906 1.78784 0.54743 -1.53224 2.65417 -0.21804 1.78776 -2.27911 0.54746 -1.53221 2.65421 0.01511 -3.10367 -1.05576 3.13742 1.04744 0.01496 -3.10352 -1.05577 3.13741 1.04743 3.03866 0.89664 -1.15287 1.03198 -1.11004 3.12363 -1.08467 3.05650 1.00699 1.03214 -1.10988 3.12378 3.03883 0.89681 -1.15272 -1.08446 3.05671 1.00718 -2.48035 0.68551 -0.34040 2.82547 1.71715 -1.40017 -2.48060 0.68558 -0.34065 2.82554 1.71691 -1.40009 -0.66780 1.39898 -2.68306 1.39898 -2.81743 -0.61628 -2.68306 -0.61628 1.58487 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000253 0.000049 0.009367 0.002035 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.374014e-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 1 1 2 2 3 3 4 4 5 6 7 7 8 8 8 9 9 9 10 10 10 11 11 14 14 14 15 15 15 7 10 7 11 12 14 13 15 12 13 8 9 12 16 17 13 18 19 11 20 21 22 23 24 25 26 27 28 29 1.4868 1.4806 1.4868 1.4806 1.3961 1.4843 1.3961 1.4843 1.2535 1.2535 1.5401 1.5401 1.5168 1.1007 1.1072 1.5168 1.1007 1.1072 1.5379 1.1076 1.1011 1.1076 1.1011 1.1027 1.0988 1.1029 1.1027 1.0988 1.1029 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 7 12 13 1 1 1 2 2 8 7 7 7 12 12 16 7 7 7 13 13 18 1 1 1 11 11 20 2 2 2 10 10 22 3 3 5 4 4 6 3 3 3 24 24 25 4 4 4 27 27 28 1 2 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 10 11 14 15 2 8 9 8 9 9 12 16 17 16 17 17 13 18 19 18 19 19 11 20 21 20 21 21 10 22 23 22 23 23 5 8 8 6 9 9 24 25 26 25 26 26 27 28 29 28 29 29 106.9939 106.9937 115.5011 115.5012 106.2178 106.1704 110.8622 110.8624 106.1703 116.1799 113.8599 109.254 107.5647 109.4933 108.1674 108.3476 113.8607 109.2537 107.5656 109.4926 108.1674 108.3471 102.5541 110.6035 107.0229 111.6223 114.4082 110.257 102.5541 110.6036 107.0229 111.6224 114.4082 110.257 122.4597 110.0313 127.4929 122.4596 110.0308 127.4937 110.1142 104.718 110.2427 111.3104 109.1602 111.2359 110.114 104.718 110.2428 111.3104 109.1603 111.2359 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-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 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 10 10 10 7 7 7 11 11 11 7 7 7 14 14 12 12 12 15 15 13 13 13 1 1 1 2 2 2 9 9 9 1 1 1 2 2 2 8 8 8 7 7 16 16 17 17 7 7 18 18 19 19 1 1 1 20 20 20 21 21 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 7 7 7 10 10 10 7 7 7 11 11 11 12 12 14 14 14 13 13 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 11 11 11 11 11 11 11 11 2 8 9 11 20 21 1 8 9 10 22 23 5 8 24 25 26 6 9 27 28 29 12 16 17 12 16 17 12 16 17 13 18 19 13 18 19 13 18 19 3 5 3 5 3 5 4 6 4 6 4 6 2 22 23 2 22 23 2 22 -12.4883 -130.5552 102.4242 31.3535 -87.7918 152.0796 -12.4908 102.4219 -130.5574 31.3551 -87.7904 152.0811 0.8354 -177.8077 -60.2425 179.9982 60.2612 0.8371 -177.8098 -60.2445 179.9964 60.2593 174.1373 51.386 -66.0207 59.1949 -63.5563 179.037 -62.1016 175.1472 57.7405 59.1902 -63.5603 179.0333 174.1324 51.3819 -66.0245 -62.1062 175.1433 57.7369 -142.2057 39.2374 -19.5856 161.8575 98.2932 -80.2637 -142.2102 39.2288 -19.5905 161.8484 98.2872 -80.2738 -38.2545 80.1749 -153.7484 80.1748 -161.3957 -35.319 -153.7485 -35.319 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 204.09269999999992 AuxInfo=1/0/N:14,15,10,11,8,9,12,13,7,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)/CRV:7.3,8.3,10.1,11.1/rA:29OOOOO1O1CCCCCC3C3CCHHHHHHHHHHHHHH/rB:;;;;;s1s2;s7;s7;s1;s2s10;s3s5s8;s4s6s9;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.312389 0.000000 4.642470 3.871718 0.000000 3.872333 4.642625 6.297657 0.000000 4.381377 3.327090 2.263125 4.726144 0.000000 3.327097 4.381399 4.726679 2.263118 3.743386 0.000000 1.439586 1.439588 3.622943 3.623160 3.004740 3.004756 0.000000 2.388853 2.440673 2.328536 4.427912 2.454346 2.994200 1.531096 0.000000 2.440690 2.388854 4.427835 2.328515 2.994154 2.454368 1.531094 2.579687 0.000000 1.447239 2.367921 5.431651 4.910669 5.292722 4.735602 2.373047 3.442061 3.393435 0.000000 2.367916 1.447238 4.910048 5.432017 4.735608 5.292729 2.373047 3.393447 3.442041 1.531184 0.000000 3.747660 2.972563 1.377637 4.977677 1.209045 3.627460 2.530676 1.496691 3.091196 4.668090 4.219501 0.000000 2.972764 3.747709 4.977856 1.377646 3.627254 1.209040 2.530748 3.091223 1.496690 4.219670 4.668186 3.697998 0.000000 6.008441 4.945720 1.453266 7.235013 2.681747 5.755546 4.862391 3.691517 5.437284 6.758004 6.065574 2.408805 5.991304 0.000000 4.946387 6.008598 7.235121 1.453259 5.754913 2.681708 4.862607 5.437358 3.691486 6.066282 6.758417 5.991112 2.408792 8.138025 0.000000 2.580850 2.735686 2.379656 5.385471 3.301851 3.902884 2.177853 1.113443 3.527110 3.345799 3.301594 2.163287 4.071861 3.825911 6.367270 0.000000 2.641077 3.399764 2.878997 4.121273 2.959639 2.253073 2.169535 1.126434 2.836923 3.948795 4.255912 2.144100 2.757341 4.180374 4.877110 1.774077 0.000000 2.735638 2.580932 5.385328 2.379678 3.902934 3.301780 2.177857 3.527122 1.113448 3.301527 3.345800 4.071858 2.163247 6.367124 3.825905 4.345395 3.857894 0.000000 3.399777 2.640991 4.121221 2.878636 2.253108 2.959823 2.169535 2.836989 1.126439 4.255848 3.948686 2.757377 2.144079 4.877049 4.180040 3.857965 3.227440 1.774086 0.000000 2.053514 3.039796 6.383668 4.726163 5.963906 5.012353 3.018336 4.293097 3.612058 1.103120 2.221909 5.489193 4.341167 7.682045 5.843525 4.354919 4.687404 3.208893 4.552384 0.000000 2.035027 3.203089 5.719363 5.750674 5.968706 5.303574 3.140915 3.849838 4.325606 1.102636 2.228359 5.171344 4.988465 7.099222 6.784522 3.455086 4.263727 4.351269 5.194607 1.812144 0.000000 3.039789 2.053509 4.725464 6.384018 5.012395 5.963938 3.018350 3.612092 4.293092 2.221908 1.103120 4.341007 5.489298 5.842720 7.682452 3.209006 4.552484 4.354939 4.687324 3.077605 2.446253 0.000000 3.203085 2.035029 5.749978 5.719670 5.303563 5.968689 3.140903 4.325605 3.849795 2.228356 1.102636 4.988266 5.171405 6.783690 7.099575 4.351337 5.194639 3.455081 4.263558 2.446251 2.992577 1.812145 0.000000 6.208932 4.761882 2.093434 7.351491 2.639890 6.165788 4.950792 4.053442 5.433712 6.813858 5.913165 2.681349 6.196694 1.094766 8.371589 4.259761 4.729539 6.241349 4.736730 7.689748 7.258305 5.702110 6.482565 0.000000 6.598582 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5.243190 5.575277 4.047698 6.762134 7.331042 5.904351 2.714833 7.854693 1.094425 6.563662 4.948541 4.378348 4.296218 6.667928 7.477146 8.194616 7.723688 8.123792 8.780034 7.434848 1.801543 1.815334 0.000000 0.7034898 0.4410348 0.3074568 -18.75726 -10.02275 -10.02274 -10.01518 -9.96040 -9.96030 -9.94177 -9.94177 -9.90303 -9.90302 -1.02614 -1.02460 -1.01378 -0.94323 -0.94275 -0.91957 -0.75636 -0.70023 -0.68736 -0.64582 -0.63204 -0.59328 -0.54858 -0.50847 -0.49878 -0.46823 -0.46008 -0.45171 -0.43895 -0.43422 -0.43088 -0.41233 -0.41167 -0.41106 -0.39072 -0.38694 -0.37792 -0.37059 -0.37032 -0.36172 -0.34542 -0.32984 -0.31670 -0.30475 -0.29984 -0.29806 -0.28443 -0.25479 -0.25434 -0.23188 -0.22595 -0.22122 -0.21175 -0.03296 -0.02661 0.02871 0.06089 0.06121 0.07468 0.08599 0.10285 0.10297 0.10527 0.11486 0.13285 0.14146 0.14201 0.15588 0.16001 0.17362 0.17697 0.17784 0.18011 0.18458 0.19360 0.20242 0.20407 0.21806 0.21926 0.22641 0.22853 0.23693 0.24422 0.25147 0.25210 0.25461 0.26212 0.27078 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 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0.80834 0.21172 0.81380 0.83691 0.82074 0.11283 0.05497 0.07488 1.17433 0.81431 0.75345 0.66323 0.88088 0.79172 0.97779 0.14440 0.12083 0.19030 1.17433 0.81431 0.75345 0.66323 0.88072 0.79185 0.97782 0.14433 0.12088 0.19033 0.50196 0.24182 0.48768 0.21059 0.50196 0.24182 0.48768 0.21058 0.51744 0.25987 0.51560 0.25181 0.51744 0.25987 0.51560 0.25181 0.51327 0.24602 0.51551 0.25298 0.51402 0.24820 0.51327 0.24602 0.51551 0.25298 0.51402 0.24819 -2.3717 -0.0002 -0.0001 2.3717 -75.3166 -75.1332 -90.8295 -0.0001 -0.0042 -8.1177 5.1099 5.2932 -10.4031 -0.0001 -0.0042 -8.1177 -83.4682 -0.0135 -0.0191 26.4956 0.0268 -0.0073 -20.5245 0.0124 -0.0144 -16.7029 -1496.8993 -2045.1249 -560.6845 -0.0494 0.1409 -0.0894 210.8967 0.1749 331.0225 -583.6778 -349.3107 -494.2206 53.9919 0.0288 -0.0030 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 0 204.09269999999992 AuxInfo=1/0/N:14,15,10,11,8,9,12,13,7,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)/CRV:7.3,8.3,10.1,11.1/rA:29OOOOO1O1CCCCCC3C3CCHHHHHHHHHHHHHH/rB:;;;;;s1s2;s7;s7;s1;s2s10;s3s5s8;s4s6s9;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.378210 0.000000 4.709084 3.906415 0.000000 3.906458 4.709069 6.511271 0.000000 4.459538 3.375246 2.323555 4.903593 0.000000 3.375092 4.459543 4.903772 2.323553 3.843382 0.000000 1.486795 1.486792 3.671278 3.671305 3.037945 3.037931 0.000000 2.420331 2.492693 2.387605 4.524921 2.487276 3.058412 1.540135 0.000000 2.492692 2.420328 4.524860 2.387599 3.058329 2.487286 1.540134 2.614775 0.000000 1.480572 2.355192 5.537606 4.795381 5.338342 4.752817 2.385247 3.525845 3.323232 0.000000 2.355193 1.480571 4.795333 5.537623 4.752957 5.338275 2.385242 3.323206 3.525858 1.537861 0.000000 3.807599 3.013300 1.396122 5.163973 1.253494 3.756740 2.561775 1.516823 3.172905 4.736964 4.162116 0.000000 3.013268 3.807601 5.164017 1.396121 3.756631 1.253493 2.561788 3.172963 1.516826 4.162095 4.736956 3.851638 0.000000 6.094916 4.979235 1.484305 7.466862 2.722618 5.943750 4.918267 3.764003 5.533286 6.864838 5.979637 2.436526 6.185966 0.000000 4.979237 6.094902 7.466934 1.484305 5.943591 2.722618 4.918290 5.533371 3.764002 5.979631 6.864828 6.185967 2.436527 8.398571 0.000000 2.576078 2.764375 2.411081 5.448440 3.321804 3.953782 2.168348 1.100747 3.538690 3.462017 3.153311 2.150977 4.128485 3.888895 6.431107 0.000000 2.676692 3.428591 2.949939 4.187946 2.938139 2.292153 2.151090 1.107219 2.826453 4.043296 4.189539 2.138685 2.806999 4.257355 4.946114 1.790215 0.000000 2.764400 2.576037 5.448349 2.411076 3.953706 3.321787 2.168343 3.538685 1.100747 3.153363 3.462026 4.128413 2.150971 6.430989 3.888883 4.329248 3.834955 0.000000 3.428598 2.676736 4.187845 2.949884 2.292054 2.938211 2.151101 2.826440 1.107219 4.189591 4.043347 2.806916 2.138688 4.945986 4.257329 3.834938 3.142718 1.790209 0.000000 2.138472 2.789966 6.334442 4.458407 5.773304 4.953261 2.880194 4.262715 3.325506 1.107615 2.201625 5.379390 4.142576 7.592787 5.669937 4.400337 4.713451 2.804121 4.227845 0.000000 2.087858 3.324323 6.117998 5.585448 6.224168 5.400108 3.283635 4.162968 4.315599 1.101135 2.230930 5.480817 4.966652 7.506408 6.628348 3.862723 4.580591 4.189534 5.219520 1.812143 0.000000 2.789970 2.138472 4.458354 6.334461 4.953394 5.773232 2.880176 3.325456 4.262711 2.201627 1.107615 4.142589 5.379377 5.669952 7.592786 2.804039 4.227764 4.400335 4.713474 3.110002 2.479060 0.000000 3.324324 2.087858 5.585385 6.118010 5.400288 6.224116 3.283636 4.315577 4.162995 2.230930 1.101135 4.966680 5.480815 6.628349 7.506390 4.189475 5.219480 3.862739 4.580670 2.479057 2.833685 1.812142 0.000000 6.293270 4.784776 2.131869 7.574770 2.700171 6.346532 5.005569 4.130459 5.525221 6.890670 5.844913 2.727458 6.381152 1.102710 8.626758 4.323850 4.797087 6.299614 4.820923 7.530282 7.616724 5.624671 6.332644 0.000000 6.733777 5.706169 2.058946 8.425481 3.788122 6.781816 5.691776 4.444537 6.469621 7.453598 6.526854 3.314621 7.105147 1.098804 9.329285 4.325932 4.917185 7.365150 5.963615 8.271309 7.980896 6.047649 7.176678 1.817698 0.000000 6.503380 5.561492 2.133633 7.335547 2.712282 5.747473 5.287371 4.108980 5.658188 7.428307 6.687431 2.729651 6.098246 1.102906 8.130020 4.435628 4.365750 6.618669 4.989039 8.092440 8.114015 6.483042 7.377146 1.797415 1.817051 0.000000 4.784751 6.293245 7.574960 2.131867 6.346456 2.700184 5.005600 5.525368 4.130454 5.844837 6.890620 6.381243 2.727471 8.626890 1.102710 6.299800 4.821130 4.323798 4.797083 5.624550 6.332568 7.530262 7.616646 8.961430 9.480313 8.400483 0.000000 5.706227 6.733759 8.425508 2.058946 6.781610 3.788122 5.691810 6.469702 4.444531 6.526909 7.453617 7.105111 3.314621 9.329220 1.098804 7.365275 5.963745 4.325924 4.917125 6.047699 7.176761 8.271338 7.980900 9.480102 10.290043 9.069058 1.817697 0.000000 5.561439 6.503381 7.335589 2.133636 5.747297 2.712270 5.287371 5.658223 4.108989 6.687398 7.428293 6.098221 2.729642 8.129999 1.102906 6.618722 4.989096 4.435649 4.365752 6.483026 7.377094 8.092412 8.114016 8.400337 9.069100 7.725202 1.797416 1.817052 0.000000 0.7171388 0.4152282 0.2962824 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= 176 176 176 176 176 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 7021 NPrTT= 35868 LenC2= 6396 LenP2D= 21153. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 3.42D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 176 176 176 176 176 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -801.398804354784 -801.342350806485 0.056453548299 -801.602189628184 -0.259838821700 -801.571290918046 0.030898710138 -801.676448672328 -0.105157754282 -801.699963821697 -0.023515149369 -801.700259434445 -0.000295612748 -801.700274191199 -0.000014756754 -801.700480879316 -0.000206688117 -801.700481117184 -0.000000237868 -801.700481181054 -0.000000063870 -801.700481266235 -0.000000085181 -801.700481291463 -0.000000025228 -801.700481293005 -0.000000001542 -801.700481293022 -0.000000000017 -801.700481293025 -0.000000000003 -801.700481293 16 7.990684271334e+02 -4.067709352496e+03 1.373417703826e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 939524096 MDV= 812501955 LenX= 812501955 LenY= 812469830 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.33097189e-01 -8.90558684e-05 -2.06298822e-05 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 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008840540 0.014549294 0.014683886 0.008832436 -0.014548590 -0.014686321 -0.009667729 -0.001081558 0.016185240 -0.009672360 0.001076592 -0.016182071 0.033278793 0.001743416 -0.059345319 0.033280508 -0.001738989 0.059350912 0.016754257 0.000001552 -0.000001558 -0.000826894 0.013889771 0.017257130 -0.000844957 -0.013887254 -0.017256982 -0.009069661 0.012528653 0.004063462 -0.009074765 -0.012527950 -0.004060480 -0.027608792 0.000677985 0.049045915 -0.027609995 -0.000683493 -0.049048983 -0.000090605 -0.004565037 0.004408734 -0.000085745 0.004565764 -0.004412325 0.003267776 -0.000884985 -0.008171763 -0.004532277 -0.006967649 -0.008835584 0.003271591 0.000878703 0.008169283 -0.004528769 0.006972724 0.008837731 -0.007063045 -0.001971810 -0.001975906 -0.006862150 -0.001326887 -0.003137567 -0.007062140 0.001973426 0.001977250 -0.006861346 0.001327841 0.003138765 0.001560202 -0.004269946 -0.004584796 0.003780521 -0.005894074 -0.000145709 0.006623965 -0.001996405 -0.001742401 0.001563149 0.004273564 0.004582954 0.003783473 0.005893141 0.000143704 0.006624020 0.001992200 0.001742796 0.059350912 0.015218266 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -801.719455356337 -801.719521103386 -0.000065747049 -801.719520812455 0.000000290931 -801.719691947028 -0.000171134574 -801.719690722301 0.000001224727 -801.719692401483 -0.000001679182 -801.719692378444 0.000000023039 -801.719692427575 -0.000000049131 -801.719692427901 -0.000000000326 -801.719692427911 -0.000000000010 -801.719692427926 -0.000000000015 -801.719692428 11 7.981625545013e+02 -4.034811993318e+03 1.357579103924e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 939524096 MDV= 812501955 LenX= 812501955 LenY= 812469830 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 1.13245 0.85925 0.94848 0.93402 0.94982 1.20980 1.23508 0.18869 0.41186 0.40710 1.13245 0.85925 0.94848 0.93402 0.94976 1.20988 1.23506 0.18863 0.41193 0.40709 1.13243 0.85925 0.95513 0.89069 1.19687 1.01832 1.19349 0.41528 0.20501 0.40135 1.13243 0.85925 0.95513 0.89069 1.19680 1.01840 1.19349 0.41521 0.20509 0.40134 1.13253 0.85916 0.97557 0.85452 1.06408 1.25983 1.05589 0.34095 0.44161 0.26599 1.13253 0.85916 0.97557 0.85452 1.06415 1.25975 1.05590 0.34092 0.44159 0.26603 1.17470 0.81382 0.76594 0.45574 0.80915 0.75527 0.84446 -0.02280 0.01592 0.05569 1.17419 0.81408 0.72537 0.68003 0.90995 0.90203 0.90154 0.15002 0.15205 0.14988 1.17419 0.81408 0.72537 0.68003 0.90990 0.90208 0.90154 0.14997 0.15211 0.14987 1.17443 0.81418 0.75016 0.60621 0.74553 0.89995 0.94165 0.09346 0.09625 0.19972 1.17443 0.81418 0.75016 0.60621 0.74564 0.89991 0.94158 0.09352 0.09624 0.19968 1.17468 0.81399 0.80872 0.24853 0.79381 0.82561 0.80203 0.11960 0.05498 0.07241 1.17468 0.81399 0.80872 0.24853 0.79389 0.82556 0.80200 0.11956 0.05503 0.07242 1.17437 0.81433 0.75162 0.67345 0.87979 0.78023 0.96925 0.15145 0.12128 0.19162 1.17437 0.81433 0.75162 0.67345 0.87967 0.78032 0.96928 0.15140 0.12132 0.19163 0.50670 0.23646 0.49483 0.20047 0.50670 0.23645 0.49483 0.20047 0.51431 0.27143 0.51327 0.25113 0.51431 0.27143 0.51327 0.25113 0.50968 0.24602 0.51326 0.25363 0.50975 0.24822 0.50968 0.24602 0.51326 0.25363 0.50975 0.24822 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 O O O O O O C C C C C C C C C H H H H H H H H H H H H H H -0.276542 -0.276542 -0.267819 -0.267822 -0.250112 -0.250108 0.332113 -0.559129 -0.559134 -0.321549 -0.321552 0.285636 0.285634 -0.507382 -0.507381 0.256847 0.304694 0.256850 0.304698 0.214264 0.235604 0.214265 0.235605 0.244297 0.233105 0.242028 0.244297 0.233105 0.242028 0.00000 -9.01284673e-01 8.52563535e-05 1.19666633e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2908 0.0002 0.0003 2.2908 -75.5612 -72.2343 -91.8407 -0.0011 -0.0047 -8.7951 4.3175 7.6445 -11.9620 -0.0011 -0.0047 -8.7951 -90.1777 -0.0016 -0.0117 33.6470 0.0314 -0.0030 -18.7121 0.0159 -0.0063 -18.2114 -1449.8319 -2112.2735 -560.1983 -0.0197 0.1070 -0.0454 208.3408 0.1535 348.8397 -592.5788 -347.9343 -523.6021 59.2972 0.0325 0.0043 0 -801.7196924 7.469E-9 1.087E-4 3.2099453,5.6834833,-8.8934286,-0.0008224,-0.0035282,-6.5389289 C01 [X(C9H14O6)] -0.9012847 0.0000853 0.0001197 @ 0.000285172 -0.000011154 0.000083111 0.000285243 0.000010967 -0.000083122 0.000000522 -0.000328277 0.000123144 0.000002417 0.000328943 -0.000125368 0.000011266 -0.000051781 -0.000013887 0.000013267 0.000048386 0.000012988 -0.000262583 0.000001031 0.000000024 0.000037724 0.000005104 0.000075377 0.000039784 -0.000004183 -0.000078412 -0.000241818 -0.000015329 -0.000200050 -0.000241982 0.000015314 0.000200137 0.000041009 0.000279228 -0.000121721 0.000033630 -0.000277915 0.000127429 -0.000097364 0.000203581 0.000058530 -0.000097714 -0.000203992 -0.000058405 0.000005040 -0.000026631 -0.000018328 0.000008154 -0.000006294 -0.000034140 0.000004951 0.000026655 0.000018292 0.000007947 0.000006619 0.000034348 0.000026438 -0.000013412 0.000039460 0.000009590 -0.000019057 0.000017399 0.000026378 0.000013379 -0.000039373 0.000009681 0.000018901 -0.000017420 0.000000466 -0.000036368 -0.000013208 0.000019853 -0.000028402 0.000001890 0.000026275 -0.000019257 -0.000026691 0.000000469 0.000036205 0.000013328 0.000019843 0.000028387 -0.000001979 0.000026342 0.000019353 0.000026650 204.09269999999992 AuxInfo=1/0/N:14,15,10,11,8,9,12,13,7,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)/CRV:7.3,8.3,10.1,11.1/rA:29OOOOO1O1CCCCCC3C3CCHHHHHHHHHHHHHH/rB:;;;;;s1s2;s7;s7;s1;s2s10;s3s5s8;s4s6s9;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000228900 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C9H14O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 204.09269999999992 0 1 AuxInfo=1/0/N:14,15,10,11,8,9,12,13,7,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)/CRV:7.3,8.3,10.1,11.1/rA:29OOOOO1O1CCCCCC3C3CCHHHHHHHHHHHHHH/rB:;;;;;s1s2;s7;s7;s1;s2s10;s3s5s8;s4s6s9;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22984.inp" -scrdir="/scratch/" chk=000228900-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000228900 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 16 16 16 16 16 16 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 15.9949146 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 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 (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| 0.000320 0.000109 0.024741 0.009168 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.187406e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1077.3506329475 178 416 178 58 58 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 29 29 29 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 0 204.09269999999992 AuxInfo=1/0/N:14,15,10,11,8,9,12,13,7,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)/CRV:7.3,8.3,10.1,11.1/rA:29OOOOO1O1CCCCCC3C3CCHHHHHHHHHHHHHH/rB:;;;;;s1s2;s7;s7;s1;s2s10;s3s5s8;s4s6s9;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.378210 0.000000 4.709084 3.906415 0.000000 3.906458 4.709069 6.511271 0.000000 4.459539 3.375247 2.323555 4.903593 0.000000 3.375093 4.459544 4.903772 2.323552 3.843382 0.000000 1.486795 1.486793 3.671278 3.671305 3.037945 3.037931 0.000000 2.420332 2.492694 2.387605 4.524920 2.487276 3.058412 1.540135 0.000000 2.492692 2.420329 4.524860 2.387598 3.058330 2.487285 1.540134 2.614775 0.000000 1.480571 2.355192 5.537606 4.795381 5.338343 4.752818 2.385247 3.525845 3.323233 0.000000 2.355193 1.480571 4.795332 5.537623 4.752957 5.338275 2.385242 3.323206 3.525858 1.537860 0.000000 3.807599 3.013300 1.396122 5.163972 1.253495 3.756740 2.561775 1.516823 3.172905 4.736964 4.162115 0.000000 3.013268 3.807601 5.164017 1.396121 3.756632 1.253493 2.561788 3.172963 1.516826 4.162096 4.736956 3.851638 0.000000 6.094916 4.979236 1.484304 7.466862 2.722618 5.943750 4.918267 3.764003 5.533287 6.864838 5.979637 2.436526 6.185966 0.000000 4.979238 6.094902 7.466934 1.484305 5.943592 2.722618 4.918291 5.533371 3.764001 5.979632 6.864829 6.185968 2.436528 8.398572 0.000000 2.576078 2.764376 2.411081 5.448439 3.321804 3.953782 2.168348 1.100747 3.538690 3.462017 3.153310 2.150976 4.128485 3.888895 6.431107 0.000000 2.676692 3.428591 2.949939 4.187946 2.938139 2.292154 2.151089 1.107218 2.826453 4.043296 4.189538 2.138685 2.806999 4.257355 4.946115 1.790214 0.000000 2.764400 2.576037 5.448349 2.411076 3.953707 3.321787 2.168343 3.538685 1.100748 3.153364 3.462026 4.128413 2.150971 6.430990 3.888883 4.329248 3.834955 0.000000 3.428598 2.676735 4.187845 2.949884 2.292055 2.938212 2.151101 2.826440 1.107219 4.189591 4.043347 2.806916 2.138688 4.945986 4.257329 3.834938 3.142718 1.790209 0.000000 2.138471 2.789966 6.334442 4.458408 5.773305 4.953261 2.880194 4.262716 3.325506 1.107615 2.201625 5.379390 4.142576 7.592788 5.669937 4.400337 4.713451 2.804122 4.227845 0.000000 2.087858 3.324324 6.117998 5.585448 6.224169 5.400108 3.283636 4.162969 4.315599 1.101135 2.230930 5.480817 4.966652 7.506409 6.628349 3.862723 4.580591 4.189535 5.219520 1.812142 0.000000 2.789970 2.138473 4.458354 6.334461 4.953394 5.773232 2.880177 3.325456 4.262711 2.201626 1.107614 4.142589 5.379377 5.669952 7.592786 2.804039 4.227763 4.400335 4.713474 3.110002 2.479060 0.000000 3.324324 2.087857 5.585385 6.118010 5.400288 6.224116 3.283636 4.315578 4.162995 2.230930 1.101135 4.966680 5.480815 6.628349 7.506391 4.189475 5.219479 3.862739 4.580669 2.479057 2.833685 1.812143 0.000000 6.293270 4.784776 2.131868 7.574769 2.700170 6.346531 5.005569 4.130458 5.525221 6.890670 5.844912 2.727458 6.381152 1.102709 8.626758 4.323850 4.797086 6.299614 4.820923 7.530283 7.616724 5.624671 6.332644 0.000000 6.733777 5.706169 2.058945 8.425480 3.788122 6.781816 5.691775 4.444536 6.469621 7.453598 6.526853 3.314620 7.105146 1.098803 9.329285 4.325932 4.917184 7.365150 5.963614 8.271308 7.980896 6.047649 7.176678 1.817697 0.000000 6.503380 5.561492 2.133633 7.335546 2.712282 5.747472 5.287371 4.108980 5.658188 7.428308 6.687431 2.729652 6.098245 1.102907 8.130020 4.435627 4.365749 6.618668 4.989039 8.092440 8.114015 6.483042 7.377146 1.797415 1.817052 0.000000 4.784752 6.293245 7.574961 2.131868 6.346457 2.700184 5.005600 5.525368 4.130454 5.844838 6.890620 6.381243 2.727471 8.626891 1.102710 6.299800 4.821130 4.323799 4.797084 5.624550 6.332568 7.530262 7.616646 8.961430 9.480313 8.400483 0.000000 5.706227 6.733759 8.425509 2.058947 6.781610 3.788121 5.691810 6.469702 4.444531 6.526910 7.453617 7.105111 3.314621 9.329221 1.098804 7.365275 5.963746 4.325924 4.917125 6.047699 7.176762 8.271338 7.980900 9.480101 10.290042 9.069058 1.817698 0.000000 5.561439 6.503381 7.335589 2.133635 5.747297 2.712269 5.287371 5.658222 4.108988 6.687398 7.428292 6.098221 2.729642 8.129999 1.102906 6.618722 4.989097 4.435648 4.365753 6.483026 7.377094 8.092412 8.114015 8.400337 9.069100 7.725201 1.797416 1.817051 0.000000 C9H14O6 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 0 204.09269999999992 AuxInfo=1/0/N:14,15,10,11,8,9,12,13,7,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)/CRV:7.3,8.3,10.1,11.1/rA:29OOOOO1O1CCCCCC3C3CCHHHHHHHHHHHHHH/rB:;;;;;s1s2;s7;s7;s1;s2s10;s3s5s8;s4s6s9;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7171387 0.4152282 0.2962824 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= 7021 NPrTT= 35868 LenC2= 6396 LenP2D= 21153. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 3.42D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 176 176 176 176 176 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -801.410743996991 -801.494486279101 -0.083742282110 -801.560439840171 -0.065953561071 -801.091485794072 0.468954046099 -801.684217327423 -0.592731533351 -801.717550175552 -0.033332848129 -801.719574941817 -0.002024766265 -801.719667304562 -0.000092362744 -801.719679407694 -0.000012103133 -801.719638363822 0.000041043872 -801.719638426656 -0.000000062834 -801.719638478998 -0.000000052342 -801.719638575095 -0.000000096097 -801.719638590461 -0.000000015365 -801.719638590783 -0.000000000322 -801.719638590773 0.000000000010 -801.719638590797 -0.000000000024 -801.719638591 17 7.981627354227e+02 -4.034812409113e+03 1.357579402152e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890018. IVT= 116092 IEndB= 116092 NGot= 402653184 MDV= 275630747 LenX= 275630747 LenY= 275598622 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= 15931 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129782548. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 7.73D-15 1.11D-09 XBig12= 1.32D+02 4.37D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 7.73D-15 1.11D-09 XBig12= 5.78D+01 2.48D+00. 87 vectors produced by pass 2 Test12= 7.73D-15 1.11D-09 XBig12= 1.61D-01 5.42D-02. 87 vectors produced by pass 3 Test12= 7.73D-15 1.11D-09 XBig12= 5.12D-05 6.79D-04. 55 vectors produced by pass 4 Test12= 7.73D-15 1.11D-09 XBig12= 5.28D-09 9.92D-06. 3 vectors produced by pass 5 Test12= 7.73D-15 1.11D-09 XBig12= 5.20D-13 7.01D-08. 3 vectors produced by pass 6 Test12= 7.73D-15 1.11D-09 XBig12= 2.18D-16 2.27D-09. InvSVY: IOpt=1 It= 1 EMax= 5.65D-15 Solved reduced A of dimension 409 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 136.884 -0.001 116.793 -3.716 0.000 93.034 196.065 -0.003 174.578 -17.736 0.002 188.293 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1347S Sat Jan 6 07:31:02 2018 -18.80624 -18.80624 -18.77860 -18.77860 -18.75908 -18.75908 -10.02901 -10.02900 -10.01858 -9.96023 -9.96015 -9.94790 -9.94790 -9.90925 -9.90924 -1.00758 -1.00649 -0.99199 -0.92862 -0.92803 -0.90438 -0.74942 -0.69710 -0.68166 -0.64592 -0.63454 -0.58121 -0.54787 -0.50888 -0.49574 -0.47007 -0.45632 -0.44711 -0.43525 -0.42808 -0.42500 -0.41212 -0.41080 -0.39846 -0.39268 -0.38893 -0.37747 -0.36541 -0.36490 -0.36141 -0.33902 -0.32827 -0.32206 -0.30366 -0.30321 -0.30229 -0.28484 -0.25655 -0.25585 -0.23361 -0.22460 -0.22392 -0.21958 -0.04565 -0.04019 0.02975 0.04083 0.04835 0.05689 0.08750 0.09210 0.09695 0.09916 0.10196 0.13608 0.13991 0.14356 0.15000 0.15198 0.15235 0.16155 0.17133 0.17166 0.17903 0.18596 0.18894 0.19180 0.20551 0.20803 0.22282 0.22655 0.23405 0.23481 0.23702 0.24833 0.25411 0.25996 0.27540 0.27545 0.30229 0.30669 0.31196 0.31431 0.32683 0.33963 0.34757 0.35457 0.37317 0.38926 0.40724 0.40781 0.43967 0.45486 0.45583 0.47433 0.47647 0.49886 0.50876 0.52053 0.54572 0.55688 0.57907 0.64878 0.68858 0.69099 0.71133 0.75351 0.75371 0.78891 0.79116 0.81339 0.81409 0.83957 0.84695 0.85490 0.85734 0.87478 0.88300 0.89384 0.90518 0.94387 0.95436 0.98515 1.00396 1.04189 1.04379 1.04764 1.04814 1.07102 1.08430 1.09029 1.09685 1.11147 1.12980 1.14746 1.15630 1.16371 1.21934 1.27274 1.33645 1.37405 1.40772 1.64615 1.66021 1.66499 1.71148 1.80628 1.86789 22.34447 22.42336 22.45783 22.50609 22.50698 22.53879 22.57314 22.64660 22.66631 41.49626 41.50051 41.52196 41.53396 41.57129 41.61463 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 O O O O O O C C C C C C C C C H H H H H H H H H H H H H H -0.276675 -0.276674 -0.267844 -0.267846 -0.250158 -0.250154 0.332786 -0.559666 -0.559670 -0.321389 -0.321392 0.285882 0.285879 -0.507340 -0.507339 0.256890 0.304753 0.256893 0.304757 0.214225 0.235541 0.214225 0.235542 0.244274 0.233099 0.242014 0.244273 0.233098 0.242015 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 O O O C C C C C C C C C -0.276675 -0.276674 -0.267844 -0.267846 -0.250158 -0.250154 0.332786 0.001977 0.001980 0.128377 0.128375 0.285882 0.285879 0.212048 0.212047 0.00000 -7.52072315e-05 9.01474188e-01 -7.18239170e-05 1.36884278e+02 -5.81692720e-04 1.16793061e+02 -3.71645828e+00 4.04754531e-04 9.30344477e+01 -10.3664 -7.0908 -5.3143 -0.0012 -0.0012 -0.0008 11.1845 18.8482 38.5913 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.4406 18.7517 38.3349 53.9160 70.6036 90.1945 92.1871 122.2096 142.3833 171.3608 180.1845 222.4992 234.3735 283.0529 290.2603 308.9128 328.3013 373.8850 374.6892 520.5820 550.7689 578.7502 613.5685 644.1938 681.6614 699.2384 768.4817 775.9202 840.2018 853.6726 868.6611 892.5886 923.4862 960.6672 980.5435 980.7832 994.4027 999.6465 1061.5606 1094.8831 1107.0939 1113.0108 1113.2137 1149.2976 1149.3441 1159.6719 1181.0339 1192.9633 1196.4855 1248.1950 1268.5590 1312.0101 1326.4837 1335.5625 1345.5643 1421.8769 1421.9785 1425.7381 1427.4580 1451.7908 1451.8166 1463.8130 1463.8536 1472.5561 1477.1059 1636.8122 1644.3153 2987.8069 2993.8097 3005.3067 3005.6869 3006.6596 3008.0623 3095.3159 3101.8990 3103.7617 3104.0540 3108.3124 3108.3390 3149.9206 3149.9458 3.9920 4.3536 4.3742 4.9458 3.1588 1.1772 1.2068 3.7699 4.0718 3.2170 3.9968 4.8338 2.7354 4.7540 3.3644 3.6440 5.7964 3.0243 3.3227 5.5256 3.5103 3.3516 2.3102 5.3061 5.4288 7.0096 4.8895 3.8559 5.7904 3.3616 2.6773 3.6097 2.6909 5.0694 3.2440 4.6737 3.2153 3.9168 2.2784 2.5724 1.6588 1.2713 1.2690 1.4450 1.4440 1.1412 3.5089 2.7686 1.3326 1.3832 1.8192 1.4038 1.2499 1.5555 1.7665 1.1962 1.2006 1.0854 1.0821 1.0500 1.0500 1.0505 1.0505 1.0885 1.0970 9.1928 8.7676 1.0702 1.0615 1.0348 1.0371 1.0562 1.0584 1.0979 1.0977 1.1012 1.0964 1.1046 1.1046 1.1050 1.1050 0.0002 0.0009 0.0038 0.0085 0.0093 0.0056 0.0060 0.0332 0.0486 0.0557 0.0765 0.1410 0.0885 0.2244 0.1670 0.2049 0.3681 0.2491 0.2748 0.8823 0.6274 0.6614 0.5124 1.2973 1.4863 2.0193 1.7013 1.3678 2.4084 1.4434 1.1903 1.6944 1.3521 2.7565 1.8377 2.6489 1.8733 2.3061 1.5128 1.8168 1.1978 0.9279 0.9266 1.1246 1.1239 0.9043 2.8837 2.3215 1.1240 1.2697 1.7248 1.4237 1.2958 1.6348 1.8844 1.4249 1.4303 1.3000 1.2991 1.3040 1.3040 1.3262 1.3263 1.3906 1.4102 14.5109 13.9670 5.6286 5.6055 5.5067 5.5205 5.6255 5.6423 6.1975 6.2230 6.2504 6.2239 6.2878 6.2879 6.4594 6.4595 4.0285 1.3259 5.2238 1.2133 1.5435 0.3901 0.2454 0.0016 4.7009 8.2028 6.0134 0.0000 1.7899 0.8611 62.0537 0.4831 8.4268 10.2627 0.9293 22.7647 1.0139 15.2546 1.3528 0.4931 18.4287 18.1629 0.5634 11.9512 0.4512 13.6851 15.0238 2.0017 47.5302 56.6322 62.7522 14.0816 16.0385 62.0238 156.0889 360.6305 7.5052 0.0010 0.3574 20.0746 3.3426 1.0795 0.4801 262.7234 16.5204 13.9816 1.9634 109.0484 7.6525 108.6862 88.1982 19.8952 33.5892 73.0172 0.1078 12.5818 15.7146 22.8141 0.5118 9.1413 1.3917 60.5547 259.2702 51.0482 56.7722 88.6899 7.9222 12.1209 17.6669 25.3280 3.7286 30.5722 1.0193 19.2112 30.7600 33.1773 1.1174 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.04 -0.02 0.04 -0.04 0.02 0.04 0.00 -0.11 0.07 0.00 0.11 0.07 -0.07 0.10 -0.09 -0.07 -0.10 -0.09 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