Gaussian 09 GINC-KIMIK2019 CBGUSER 000243673 EM64L-G09RevD.01 20-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 208.12599999999992 0 1 AuxInfo=1/0/N:15,16,10,11,12,8,9,7,5,6,13,14,3,4,1,2/E:(1,2)(3,4)(6,7)(9,10)(11,12)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1/rA:30OOO1O1C3C3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHH/rB:;;;s1;s2;s5s6;s5;s6;;;s8s9;s1s3s10;s2s4s11;s10;s11;s7;s10;s10;s11;s11;s8;s9;s12;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15242.inp" -scrdir="/scratch/" chk=000243673.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 000243673 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 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 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 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 (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 1 1 2 2 3 4 5 5 6 6 7 8 8 9 9 10 10 10 10 11 11 11 11 12 15 15 15 16 16 16 5 13 6 14 13 14 7 8 7 9 17 12 22 12 23 13 15 18 19 14 16 20 21 24 25 26 27 28 29 30 1.3944 1.399 1.3944 1.399 1.1993 1.1993 1.4011 1.3985 1.4011 1.3985 1.0864 1.3979 1.0919 1.3979 1.0919 1.505 1.522 1.1133 1.1138 1.505 1.522 1.1138 1.1133 1.0918 1.098 1.0972 1.1002 1.1002 1.0972 1.098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 1 1 7 2 2 7 5 5 6 5 5 12 6 6 12 13 13 13 15 15 18 14 14 14 16 16 20 8 8 9 1 1 3 2 2 4 10 10 10 25 25 26 11 11 11 28 28 29 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 13 14 7 8 8 7 9 9 6 17 17 12 22 22 12 23 23 15 18 19 18 19 19 16 20 21 20 21 21 9 24 24 3 10 10 4 11 11 25 26 27 26 27 27 28 29 30 29 30 30 124.983 124.9824 112.0306 125.2865 122.6828 112.0305 125.2866 122.6828 116.7705 121.6151 121.6143 118.2171 121.1095 120.6734 118.2171 121.1099 120.673 110.523 108.2879 110.5783 110.8532 110.8931 105.5692 110.5245 110.5769 108.2888 110.8935 110.8527 105.5682 121.4298 119.2854 119.2848 123.2519 105.8779 130.8643 123.2512 105.8778 130.8651 111.8431 111.0225 111.6121 107.4284 107.1776 107.5237 111.6129 111.0228 111.8433 107.5239 107.1765 107.428 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 13 13 5 5 14 14 6 6 1 1 8 8 1 1 7 7 2 2 9 9 2 2 7 7 5 5 22 22 6 6 23 23 15 15 18 18 19 19 13 13 13 18 18 18 19 19 19 16 16 20 20 21 21 14 14 14 20 20 20 21 21 21 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 5 5 13 13 6 6 14 14 7 7 7 7 8 8 8 8 7 7 7 7 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 7 8 3 10 7 9 4 11 6 17 6 17 12 22 12 22 5 17 5 17 12 23 12 23 9 24 9 24 8 24 8 24 1 3 1 3 1 3 25 26 27 25 26 27 25 26 27 2 4 2 4 2 4 28 29 30 28 29 30 28 29 30 178.907 -1.2015 0.5365 -178.6696 -178.7742 1.3548 -0.5411 178.6645 179.8497 -0.0567 -0.0451 -179.9515 -179.8593 0.1216 0.0213 -179.9978 -179.8305 0.076 0.0444 179.9509 179.838 -0.1489 -0.02 179.9931 0.0055 179.9919 -179.9755 0.0109 -0.0061 -179.9925 179.9808 -0.0056 -137.715 43.1629 100.6819 -78.4402 -14.5337 166.3442 65.8734 -174.1438 -54.1956 -174.0511 -54.0683 65.8799 -57.1251 62.8577 -177.1941 137.7294 -43.1491 14.5474 -166.3311 -100.6666 78.4549 54.1944 174.1437 -65.8737 177.1925 -62.8582 57.1244 -65.8828 54.0665 174.0491 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 152 180 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 30 30 30 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= 7750 NPrTT= 39718 LenC2= 6594 LenP2D= 21454. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 6.25D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.00192 0.00475 0.00700 0.01376 0.01697 0.01720 0.01766 0.02037 0.02055 0.02073 0.02100 0.02110 0.02112 0.02120 0.02125 0.02589 0.03819 0.04072 0.04597 0.04616 0.05161 0.05298 0.05609 0.05615 0.05664 0.05685 0.09489 0.09614 0.13191 0.13264 0.14950 0.15979 0.16000 0.16000 0.16000 0.16000 0.16000 0.16009 0.16060 0.16191 0.20486 0.21493 0.21894 0.22314 0.23390 0.23509 0.24874 0.25000 0.25000 0.25002 0.25054 0.26235 0.30086 0.30176 0.31604 0.31864 0.32130 0.32216 0.32276 0.33192 0.33661 0.33712 0.33832 0.33908 0.33994 0.34009 0.34189 0.34446 0.34594 0.34609 0.35302 0.40463 0.41991 0.42203 0.45518 0.45794 0.45864 0.45950 0.46571 0.50011 0.56680 0.89625 1.05186 RFO step: Lambda=-1.34654954D-07. 1 2 3 0.00200396 0.00000308 0.00000000 0.00000204 0.00000020 0.00000020 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2.70095 2.67425 2.70096 2.67426 2.35562 2.35562 2.66295 2.67575 2.66295 2.67576 2.06461 2.66928 2.05864 2.66929 2.05864 2.87246 2.90769 2.09253 2.09106 2.87246 2.90769 2.09107 2.09251 2.06974 2.08505 2.08629 2.08477 2.08477 2.08629 2.08505 2.18649 2.18653 1.96783 2.19782 2.11753 1.96781 2.19785 2.11752 2.08108 2.10105 2.10105 2.05523 2.11060 2.11736 2.05524 2.11061 2.11733 1.96760 1.87881 1.88293 1.94105 1.94556 1.84192 1.96759 1.88291 1.87887 1.94551 1.94109 1.84190 2.13977 2.07171 2.07171 2.17743 1.89338 2.21238 2.17744 1.89338 2.21237 1.93899 1.92234 1.93902 1.89296 1.87503 1.89389 1.93903 1.92234 1.93899 1.89389 1.87503 1.89297 -3.13991 0.00176 0.00653 -3.13335 3.13907 -0.00273 -0.00625 3.13333 3.14133 -0.00022 -0.00034 3.14130 3.14118 -0.00060 -0.00033 3.14108 -3.14144 0.00011 0.00034 -3.14130 -3.14106 0.00076 0.00031 -3.14105 0.00103 -3.14143 -3.14038 0.00035 -0.00102 3.14143 3.14034 -0.00039 -3.08832 0.05503 1.04765 -2.09219 -0.93245 2.21090 1.05531 -3.13005 -1.03103 -3.11577 -1.01795 1.08108 -1.06542 1.03241 3.13143 3.08905 -0.05460 0.93327 -2.21039 -1.04683 2.09270 1.03116 3.13018 -1.05517 -3.13137 -1.03235 1.06548 -1.08104 1.01798 3.11581 -0.00003 0.00001 -0.00004 0.00000 0.00006 0.00006 -0.00003 0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00007 0.00003 0.00001 0.00002 -0.00008 0.00001 0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00002 -0.00002 0.00001 -0.00001 -0.00003 0.00002 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00004 0.00004 0.00000 0.00002 -0.00004 -0.00004 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00003 -0.00001 0.00001 0.00003 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00003 0.00002 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00006 -0.00027 0.00006 -0.00028 0.00001 0.00001 0.00001 -0.00004 0.00001 -0.00004 -0.00002 0.00004 0.00001 0.00004 0.00001 0.00010 -0.00022 0.00008 0.00003 0.00009 -0.00021 0.00003 0.00008 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00014 0.00014 0.00007 -0.00017 0.00010 0.00007 -0.00017 0.00010 -0.00015 0.00007 0.00007 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00014 -0.00011 0.00007 0.00010 0.00021 -0.00045 0.00015 0.00007 -0.00015 0.00021 0.00010 -0.00045 -0.00009 0.00005 0.00005 0.00009 -0.00008 -0.00001 0.00010 -0.00009 -0.00002 -0.00012 0.00010 0.00020 0.00000 -0.00017 -0.00002 0.00020 0.00011 -0.00012 -0.00002 -0.00017 0.00000 0.00118 0.00149 -0.00001 0.00064 -0.00118 -0.00147 -0.00025 -0.00033 0.00016 0.00012 -0.00013 -0.00017 -0.00028 -0.00025 0.00006 0.00009 -0.00015 -0.00011 0.00013 0.00017 0.00027 0.00025 -0.00005 -0.00007 0.00002 0.00018 -0.00001 0.00015 -0.00002 -0.00018 0.00000 -0.00016 -0.00078 -0.00012 -0.00092 -0.00025 -0.00037 0.00029 -0.00057 -0.00058 -0.00041 -0.00055 -0.00056 -0.00039 -0.00092 -0.00093 -0.00076 0.00044 0.00036 0.00001 -0.00007 0.00056 0.00048 0.00040 0.00057 0.00055 0.00076 0.00093 0.00092 0.00040 0.00057 0.00056 -0.00009 0.00016 -0.00010 0.00015 0.00005 0.00005 -0.00006 0.00003 -0.00006 0.00002 0.00002 -0.00004 -0.00001 -0.00004 0.00000 0.00000 -0.00009 0.00002 0.00002 0.00001 -0.00011 0.00001 0.00002 0.00000 0.00002 -0.00003 -0.00001 -0.00001 -0.00004 0.00002 0.00003 -0.00007 -0.00003 0.00006 -0.00003 0.00002 0.00000 -0.00002 0.00004 -0.00002 -0.00002 0.00000 -0.00006 0.00005 0.00000 -0.00006 0.00007 -0.00004 -0.00017 -0.00010 0.00018 0.00008 0.00005 -0.00003 -0.00010 -0.00018 0.00008 0.00017 0.00005 0.00001 0.00000 -0.00001 -0.00003 0.00002 0.00001 -0.00008 0.00003 0.00005 0.00012 0.00006 -0.00012 -0.00004 -0.00003 0.00000 -0.00012 0.00005 0.00012 0.00000 -0.00002 -0.00003 0.00218 0.00220 -0.00004 -0.00015 -0.00215 -0.00219 0.00009 0.00008 0.00027 0.00009 0.00025 0.00006 -0.00001 -0.00068 0.00002 -0.00066 -0.00028 -0.00010 -0.00024 -0.00005 0.00001 0.00068 -0.00004 0.00063 -0.00031 -0.00044 0.00037 0.00024 0.00032 0.00045 -0.00035 -0.00022 -0.00098 -0.00109 -0.00105 -0.00117 -0.00098 -0.00109 -0.00035 -0.00028 -0.00032 -0.00048 -0.00040 -0.00044 -0.00026 -0.00018 -0.00022 0.00096 0.00095 0.00094 0.00094 0.00102 0.00102 0.00030 0.00026 0.00033 0.00021 0.00017 0.00024 0.00043 0.00039 0.00046 -0.00002 -0.00011 -0.00004 -0.00013 0.00006 0.00006 -0.00005 0.00000 -0.00005 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00010 -0.00031 0.00010 0.00005 0.00010 -0.00031 0.00004 0.00010 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00017 0.00007 0.00005 -0.00011 0.00006 0.00009 -0.00017 0.00008 -0.00010 0.00005 0.00005 0.00003 -0.00008 0.00005 0.00002 -0.00008 0.00006 0.00010 -0.00029 -0.00002 0.00028 0.00029 -0.00041 0.00012 -0.00002 -0.00032 0.00030 0.00027 -0.00040 -0.00008 0.00004 0.00004 0.00006 -0.00006 0.00000 0.00003 -0.00005 0.00003 0.00000 0.00016 0.00008 -0.00004 -0.00020 -0.00002 0.00008 0.00016 0.00000 -0.00002 -0.00019 -0.00004 0.00336 0.00370 -0.00005 0.00049 -0.00333 -0.00367 -0.00016 -0.00025 0.00043 0.00021 0.00011 -0.00011 -0.00028 -0.00093 0.00008 -0.00057 -0.00043 -0.00021 -0.00011 0.00011 0.00028 0.00092 -0.00009 0.00056 -0.00029 -0.00026 0.00036 0.00039 0.00030 0.00027 -0.00035 -0.00038 -0.00176 -0.00121 -0.00197 -0.00142 -0.00135 -0.00080 -0.00093 -0.00086 -0.00073 -0.00103 -0.00097 -0.00084 -0.00118 -0.00111 -0.00098 0.00139 0.00131 0.00096 0.00087 0.00159 0.00150 0.00069 0.00082 0.00088 0.00097 0.00109 0.00115 0.00083 0.00096 0.00102 2.70092 2.67414 2.70092 2.67413 2.35568 2.35568 2.66291 2.67575 2.66290 2.67574 2.06460 2.66928 2.05864 2.66928 2.05865 2.87256 2.90738 2.09262 2.09110 2.87256 2.90738 2.09111 2.09261 2.06973 2.08507 2.08628 2.08476 2.08476 2.08628 2.08507 2.18666 2.18659 1.96788 2.19771 2.11760 1.96790 2.19768 2.11760 2.08098 2.10110 2.10111 2.05526 2.11052 2.11741 2.05526 2.11053 2.11740 1.96770 1.87853 1.88291 1.94133 1.94585 1.84151 1.96771 1.88289 1.87855 1.94581 1.94136 1.84151 2.13969 2.07175 2.07175 2.17749 1.89332 2.21237 2.17746 1.89332 2.21240 1.93900 1.92250 1.93910 1.89292 1.87484 1.89387 1.93911 1.92250 1.93899 1.89387 1.87484 1.89293 -3.13655 0.00546 0.00649 -3.13286 3.13574 -0.00639 -0.00641 3.13308 -3.14142 -0.00001 -0.00022 3.14119 3.14090 -0.00153 -0.00025 3.14051 3.14132 -0.00010 0.00023 -3.14118 -3.14079 0.00168 0.00022 -3.14049 0.00074 3.14149 -3.14002 0.00074 -0.00073 -3.14148 3.13999 -0.00077 -3.09008 0.05382 1.04568 -2.09361 -0.93380 2.21010 1.05438 -3.13091 -1.03176 -3.11680 -1.01891 1.08024 -1.06659 1.03130 3.13045 3.09045 -0.05330 0.93422 -2.20952 -1.04525 2.09420 1.03185 3.13100 -1.05429 -3.13041 -1.03126 1.06663 -1.08021 1.01894 3.11683 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000018 0.008443 0.002004 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.323217e-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 1 1 2 2 3 4 5 5 6 6 7 8 8 9 9 10 10 10 10 11 11 11 11 12 15 15 15 16 16 16 5 13 6 14 13 14 7 8 7 9 17 12 22 12 23 13 15 18 19 14 16 20 21 24 25 26 27 28 29 30 1.4293 1.4152 1.4293 1.4152 1.2465 1.2465 1.4092 1.4159 1.4092 1.416 1.0925 1.4125 1.0894 1.4125 1.0894 1.52 1.5387 1.1073 1.1065 1.52 1.5387 1.1065 1.1073 1.0953 1.1034 1.104 1.1032 1.1032 1.104 1.1034 -DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 5 6 1 1 7 2 2 7 5 5 6 5 5 12 6 6 12 13 13 13 15 15 18 14 14 14 16 16 20 8 8 9 1 1 3 2 2 4 10 10 10 25 25 26 11 11 11 28 28 29 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 13 14 7 8 8 7 9 9 6 17 17 12 22 22 12 23 23 15 18 19 18 19 19 16 20 21 20 21 21 9 24 24 3 10 10 4 11 11 25 26 27 26 27 27 28 29 30 29 30 30 125.2767 125.2787 112.7484 125.9259 121.3258 112.7474 125.9276 121.325 119.2371 120.3813 120.3816 117.756 120.9283 121.3157 117.7565 120.9292 121.3143 112.7353 107.6481 107.8841 111.2142 111.4723 105.5343 112.7347 107.883 107.6514 111.4697 111.2162 105.5333 122.5997 118.7002 118.7001 124.7574 108.4827 126.7598 124.7579 108.4825 126.7595 111.096 110.1421 111.0979 108.4586 107.4316 108.5121 111.0985 110.1419 111.0959 108.5119 107.4312 108.4589 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 13 13 5 5 14 14 6 6 1 1 8 8 1 1 7 7 2 2 9 9 2 2 7 7 5 5 22 22 6 6 23 23 15 15 18 18 19 19 13 13 13 18 18 18 19 19 19 16 16 20 20 21 21 14 14 14 20 20 20 21 21 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 5 5 13 13 6 6 14 14 7 7 7 7 8 8 8 8 7 7 7 7 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 16 16 16 16 16 16 16 16 7 8 3 10 7 9 4 11 6 17 6 17 12 22 12 22 5 17 5 17 12 23 12 23 9 24 9 24 8 24 8 24 1 3 1 3 1 3 25 26 27 25 26 27 25 26 27 2 4 2 4 2 4 28 29 30 28 29 30 28 29 -179.9037 0.1008 0.3744 -179.5276 179.8552 -0.1561 -0.358 179.5266 -180.0151 -0.0123 -0.0193 179.9834 179.9764 -0.0342 -0.0188 179.9706 180.0089 0.0062 0.0197 -179.983 -179.9697 0.0435 0.018 -179.9688 0.059 180.0095 -179.9303 0.0202 -0.0586 -180.0091 179.9281 -0.0224 -176.9474 3.1531 60.0259 -119.8736 -53.4255 126.6751 60.4646 -179.3387 -59.0736 -178.5208 -58.324 61.941 -61.0438 59.153 179.418 176.9898 -3.1285 53.4724 -126.6459 -59.979 119.9027 59.0809 179.346 -60.457 -179.4144 -59.1494 61.0476 -61.939 58.326 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 208.12599999999992 AuxInfo=1/0/N:15,16,10,11,12,8,9,7,5,6,13,14,3,4,1,2/E:(1,2)(3,4)(6,7)(9,10)(11,12)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1/rA:30OOO1O1C3C3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHH/rB:;;;s1;s2;s5s6;s5;s6;;;s8s9;s1s3s10;s2s4s11;s10;s11;s7;s10;s10;s11;s11;s8;s9;s12;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.632312 0.000000 2.288067 6.463051 0.000000 6.463007 2.288067 7.887098 0.000000 1.394363 3.605370 2.859411 5.195923 0.000000 3.605376 1.394361 5.195960 2.859392 2.386383 0.000000 2.317985 2.317991 4.225008 4.224976 1.401126 1.401136 0.000000 2.480527 4.177194 2.793454 5.199627 1.398511 2.788379 2.456662 0.000000 4.177198 2.480519 5.199649 2.793465 2.788379 1.398503 2.456663 2.438517 0.000000 2.318194 6.856560 2.462707 8.772609 3.676942 5.913573 4.580689 4.453192 6.461419 0.000000 6.856527 2.318200 8.772664 2.462715 5.913551 3.676941 4.580671 6.461418 4.453211 8.988632 0.000000 3.718148 3.718147 4.152638 4.152646 2.399727 2.399727 2.816543 1.397912 1.397922 5.822167 5.822189 0.000000 1.398962 5.974440 1.199279 7.673268 2.477520 4.849535 3.658807 3.004407 5.175521 1.504962 8.229724 4.395215 0.000000 5.974424 1.398971 7.673306 1.199279 4.849521 2.477518 3.658799 5.175519 3.004419 8.229724 1.504963 4.395231 7.282916 0.000000 3.541600 8.073660 2.989795 9.928577 4.807092 7.087110 5.799256 5.378515 7.525943 1.522002 10.220789 6.758825 2.487461 9.431572 0.000000 8.074554 3.541708 9.928761 2.989764 7.087631 4.807216 5.799883 7.526077 5.378102 10.221864 1.521995 6.758544 9.432198 2.487477 11.365359 0.000000 2.520556 2.520549 4.724890 4.724836 2.176957 2.176958 1.086354 3.442267 3.442262 4.499049 4.498998 3.902897 3.916535 3.916505 5.763834 5.764821 0.000000 2.908545 7.298034 2.918873 9.208020 4.201146 6.381943 5.066963 4.941897 6.928644 1.113291 9.389886 6.289340 2.134437 8.659485 2.182259 10.709165 4.956003 0.000000 2.318660 6.434980 3.306957 8.502255 3.694029 5.675264 4.283568 4.742785 6.439119 1.113764 8.435600 6.025836 2.164184 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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 0 208.12599999999992 AuxInfo=1/0/N:15,16,10,11,12,8,9,7,5,6,13,14,3,4,1,2/E:(1,2)(3,4)(6,7)(9,10)(11,12)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1/rA:30OOO1O1C3C3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHH/rB:;;;s1;s2;s5s6;s5;s6;;;s8s9;s1s3s10;s2s4s11;s10;s11;s7;s10;s10;s11;s11;s8;s9;s12;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.718153 0.000000 2.359641 6.630235 0.000000 6.630289 2.359647 8.137180 0.000000 1.429279 3.676165 2.954714 5.339940 0.000000 3.676169 1.429286 5.339874 2.954767 2.431324 0.000000 2.363526 2.363517 4.329945 4.329984 1.409173 1.409173 0.000000 2.534286 4.256082 2.902562 5.346926 1.415947 2.833675 2.462807 0.000000 4.256063 2.534317 5.346808 2.902696 2.833661 1.415953 2.462802 2.477976 0.000000 2.382657 7.010530 2.476349 9.005782 3.770391 6.051180 4.700763 4.552933 6.599996 0.000000 7.010510 2.382656 9.005722 2.476343 6.051170 3.770406 4.700742 6.600030 4.553006 9.213424 0.000000 3.778559 3.778588 4.278922 4.279066 2.421365 2.421378 2.806784 1.412523 1.412525 5.935170 5.935237 0.000000 1.415154 6.080659 1.246541 7.865651 2.526216 4.939956 3.717338 3.077371 5.276114 1.520040 8.402495 4.480443 0.000000 6.080676 1.415158 7.865616 1.246539 4.939980 2.526248 3.717346 5.276178 3.077459 8.402526 1.520039 4.480530 7.412191 0.000000 3.766956 8.471038 2.892183 10.375478 5.052525 7.429254 6.128201 5.563495 7.822244 1.538682 10.713767 6.975919 2.546739 9.845081 0.000000 8.471040 3.766974 10.375456 2.892152 7.429274 5.052563 6.128203 7.822318 5.563606 10.713786 1.538685 6.976030 9.845080 2.546732 12.201486 0.000000 2.542308 2.542293 4.814514 4.814524 2.176401 2.176403 1.092544 3.451075 3.451075 4.609422 4.609374 3.899328 3.955209 3.955195 6.122987 6.122955 0.000000 2.609569 6.938130 3.151139 9.011625 3.976720 6.091899 4.724894 4.895349 6.757958 1.107318 9.051522 6.219076 2.134771 8.335757 2.196990 10.569015 4.496532 0.000000 2.560281 6.867812 3.186386 8.954968 3.939764 6.037338 4.662138 4.888677 6.725210 1.106540 8.973757 6.207486 2.137288 8.268444 2.199650 10.481523 4.411122 1.762636 0.000000 6.867980 2.560627 8.955291 3.186239 6.037568 3.940064 4.662359 6.725504 4.889042 8.973956 1.106547 6.207832 8.268704 2.137278 10.481700 2.199625 4.411269 8.860342 8.607621 0.000000 6.937904 2.609230 9.011161 3.151317 6.091630 3.976445 4.724622 6.757705 4.895109 9.051309 1.107311 6.218836 8.335415 2.134808 10.568794 2.197012 4.496277 8.759173 8.859987 1.762625 0.000000 2.823279 5.344767 2.230708 6.363743 2.185694 3.923060 3.450792 1.089385 3.464606 4.347023 7.688647 2.186677 2.829145 6.352960 5.090029 8.897818 4.352251 4.815271 4.832043 7.805534 7.837024 0.000000 5.344749 2.823338 6.363608 2.230899 3.923045 2.185709 3.450794 3.464595 1.089385 7.688610 4.347155 2.186663 6.352889 2.829281 8.897733 5.090204 4.352263 7.837278 7.805242 4.832460 4.815092 4.365134 0.000000 4.684312 4.684342 4.734085 4.734246 3.413172 3.413183 3.902045 2.163497 2.163497 6.680064 6.680147 1.095261 5.175835 5.175932 7.567828 7.567965 4.994589 7.023650 7.025761 7.026125 7.023422 2.504888 2.504865 0.000000 4.095180 8.746379 2.890587 10.552889 5.262130 7.646490 6.407551 5.616798 7.932074 2.192505 11.020059 7.005889 2.822970 10.089629 1.103362 12.477145 6.495662 3.115948 2.563847 10.749017 10.981398 5.047087 8.985127 7.515857 0.000000 4.559473 9.173277 3.981184 11.185895 5.924851 8.231295 6.878616 6.564847 8.739226 2.180896 11.335045 7.973306 3.496757 10.571931 1.104016 12.848058 6.726585 2.529128 2.537847 11.046892 11.136500 6.155790 9.824127 8.613460 1.790985 0.000000 4.119276 8.794618 2.837816 10.591774 5.280580 7.680991 6.445995 5.610271 7.948912 2.192416 11.077410 7.003611 2.812193 10.137154 1.103212 12.544204 6.549122 2.566049 3.117522 10.948563 10.893641 5.017029 9.001681 7.500060 1.778700 1.791465 0.000000 8.794536 4.119130 10.591499 2.838014 7.680890 5.280469 6.445883 7.948839 5.610196 11.077327 2.192426 7.003549 10.136981 2.812249 12.544102 1.103213 6.549009 10.893799 10.948287 3.117512 2.566073 9.001618 5.016995 7.500010 12.851410 13.230844 12.796695 0.000000 9.173260 4.559485 11.185855 3.981163 8.231297 5.924880 6.878604 8.739282 6.564945 11.335046 2.180898 7.973403 10.571911 3.496753 12.848046 1.104018 6.726537 11.136659 11.046740 2.537789 2.529169 9.824189 6.155955 8.613583 13.160888 13.428986 13.230901 1.791465 0.000000 8.746503 4.095377 10.553168 2.890311 7.646672 5.262343 6.407699 7.932343 5.617128 11.020213 2.192503 7.006220 10.089843 2.822899 12.477274 1.103359 6.495739 10.981748 10.748936 2.563834 3.115958 8.985415 5.047500 7.516231 12.659389 13.160995 12.851671 1.778694 1.790987 0.000000 1.6301552 0.1768112 0.1601616 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= 184 184 184 184 184 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 7750 NPrTT= 39718 LenC2= 6483 LenP2D= 21091. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 6.98D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 181 181 181 181 181 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -765.213142401927 -765.145537116628 0.067605285298 -765.445203445352 -0.299666328723 -765.407028445715 0.038174999636 -765.560740577482 -0.153712131767 -765.606590527336 -0.045849949854 -765.607313145834 -0.000722618498 -765.607593001045 -0.000279855211 -765.607602523024 -0.000009521979 -765.607625105020 -0.000022581996 -765.607625170174 -0.000000065154 -765.607625547111 -0.000000376937 -765.607625613423 -0.000000066312 -765.607625669109 -0.000000055686 -765.607625670482 -0.000000001373 -765.607625670552 -0.000000000070 -765.607625670589 -0.000000000037 -765.607625671 17 7.629351239197e+02 -3.857296036710e+03 1.294699881326e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 939524096 MDV= 781572938 LenX= 781572938 LenY= 781537153 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.49552498e-03 9.27872506e-01 -7.74262420e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 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 -0.000783183 0.011023762 -0.009321562 0.000812631 0.011006937 -0.009343420 0.031317042 -0.052620143 0.041585801 -0.031493226 -0.052412784 0.041711085 -0.004318959 0.005616310 -0.004049742 0.004344961 0.005606286 -0.004057160 -0.000020290 -0.008334857 0.006389860 0.010271433 -0.011309071 0.008850512 -0.010304139 -0.011286335 0.008843049 0.004037783 0.011358925 -0.003615112 -0.003993493 0.011377618 -0.003636547 -0.000013619 -0.005165014 0.004156398 -0.023024005 0.053213825 -0.038708296 0.023207053 0.053039777 -0.038829235 0.012604538 -0.002851409 -0.002306461 -0.012619193 -0.002817029 -0.002298475 0.000004514 0.002394327 -0.001833061 0.000527704 -0.003522610 -0.000562162 0.001456671 -0.005745790 0.006518956 -0.001475440 -0.005727839 0.006533806 -0.000538450 -0.003529174 -0.000557703 -0.002576575 0.001238379 -0.000972228 0.002579371 0.001230542 -0.000966955 -0.000002369 -0.001612640 0.001269386 -0.002549523 -0.002432376 -0.002915900 0.002561936 0.003384831 -0.002074900 0.000665202 -0.001040876 0.002588099 -0.000667333 -0.001030915 0.002591401 -0.002550651 0.003391768 -0.002080800 0.002539610 -0.002444425 -0.002908631 0.053213825 0.015980634 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -765.624238835527 -765.624461442162 -0.000222606635 -765.624509381265 -0.000047939103 -765.624509468180 -0.000000086915 -765.624509838284 -0.000000370104 -765.624509934368 -0.000000096084 -765.624509982769 -0.000000048400 -765.624509985493 -0.000000002724 -765.624509985758 -0.000000000266 -765.624509985795 -0.000000000037 -765.624509985788 0.000000000008 -765.624509986 11 7.619954533835e+02 -3.815978081884e+03 1.274629507907e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 939524096 MDV= 781572938 LenX= 781572938 LenY= 781537153 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= 17766 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.823653 -18.823650 -18.774861 -18.774860 -10.043418 -10.043415 -9.982752 -9.982741 -9.923185 -9.923184 -9.918346 -9.918257 -9.912164 -9.912144 -9.894360 -9.894359 -1.022245 -1.021695 -0.953654 -0.952641 -0.792875 -0.731194 -0.723518 -0.695006 -0.688914 -0.624438 -0.616472 -0.571968 -0.559720 -0.545137 -0.480725 -0.458938 -0.454954 -0.452810 -0.438815 -0.437357 -0.429970 -0.416144 -0.402147 -0.393515 -0.391028 -0.381176 -0.354673 -0.352876 -0.346574 -0.346020 -0.344494 -0.333125 -0.331012 -0.319556 -0.313971 -0.311586 -0.309121 -0.305799 -0.286467 -0.240929 -0.234830 -0.226376 -0.218119 -0.069931 -0.063879 -0.040672 -0.021353 0.043201 0.067969 0.084750 0.086239 0.095411 0.103862 0.115579 0.117435 0.143809 0.147560 0.149414 0.158506 0.160016 0.160104 0.161773 0.166522 0.170508 0.174164 0.183804 0.186523 0.187132 0.187219 0.190046 0.225707 0.229137 0.245063 0.247262 0.255862 0.258558 0.265051 0.267775 0.277406 0.278653 0.282330 0.298192 0.299111 0.315208 0.328872 0.330979 0.337794 0.340334 0.346517 0.350292 0.358906 0.370119 0.373505 0.381771 0.394165 0.396080 0.412044 0.418542 0.422687 0.446079 0.448151 0.452291 0.454655 0.471778 0.489717 0.505449 0.512753 0.550135 0.566023 0.593582 0.601848 0.623601 0.650733 0.651649 0.672321 0.687871 0.706793 0.711591 0.726642 0.756157 0.804494 0.806505 0.822041 0.862771 0.876579 0.882537 0.885021 0.895749 0.924264 0.928816 0.944499 0.952720 0.995519 1.008929 1.045312 1.046061 1.060824 1.062624 1.070914 1.082237 1.082972 1.095100 1.098783 1.112770 1.196382 1.241140 1.256484 1.280974 1.306249 1.380269 1.425133 1.454458 1.648484 1.655821 1.694524 1.735059 22.269635 22.372185 22.383837 22.518725 22.540693 22.562537 22.564827 22.630668 22.638404 22.640247 22.681980 22.764176 41.493112 41.506006 41.523973 41.531213 29.114816 29.115052 29.116667 29.116667 15.957868 15.958109 15.956822 15.958001 15.956394 15.956431 15.955296 15.953034 15.953742 15.954989 15.957597 15.957618 2.510398 2.517233 2.797044 2.816856 1.604573 1.571300 1.508952 1.625498 1.705159 1.685411 1.623784 1.534945 1.520932 1.718932 1.771892 1.397340 1.436520 1.392860 1.179160 1.167767 1.830763 2.078429 1.964981 1.294531 1.249109 1.419869 1.677884 1.458406 1.389974 1.486159 1.349163 1.234082 1.260139 1.507231 2.176197 1.215267 1.610445 1.986218 1.799434 2.447260 2.446470 1.503614 1.586441 1.973236 1.964764 1.748401 1.998495 2.540999 2.161494 1.189620 1.221647 1.839031 1.296814 1.454150 1.780719 1.399810 1.273491 2.372928 0.849016 1.175904 1.190728 0.967971 1.405670 1.276793 1.757634 1.859027 1.160975 1.081792 1.185731 1.581813 1.922361 1.215276 1.546367 1.224238 1.234809 1.765577 1.329154 1.370190 1.717329 1.419582 1.478888 1.294915 1.321910 1.165508 1.456514 1.348138 1.954829 1.259630 2.180964 1.830219 1.452270 1.922446 2.058999 2.250648 1.965021 1.406248 1.889963 2.084885 2.427047 2.329270 1.414859 1.681803 2.273936 1.466400 2.319864 3.252184 2.717868 2.605098 2.385485 1.943608 3.374972 2.002859 2.339521 2.668088 2.488264 2.733657 2.704916 2.213483 2.386756 2.357942 2.524393 2.661737 2.704852 2.707951 2.774249 3.055263 3.057770 2.911408 2.843316 2.967977 2.895768 2.766789 3.060022 2.957715 2.933585 2.924331 2.491912 2.500199 2.828322 2.652103 2.653355 2.646334 2.638378 2.614746 2.861955 2.669265 3.004811 2.860420 2.677286 3.027239 2.982098 3.012095 4.991534 5.055201 5.333261 5.399960 57.407503 57.405325 57.405270 57.404851 57.405640 57.403971 57.404033 57.393570 57.378284 57.380050 57.398093 57.382899 105.850130 105.849882 105.841536 105.840845 7.619954533835D+02 PT2490.700S 2018-01-20T13:37:42.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 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 -0.282555 -0.282561 -0.186740 -0.186736 0.397657 0.397643 -0.596665 -0.347986 -0.347992 -0.486533 -0.486536 -0.197201 0.236003 0.236019 -0.685044 -0.685038 0.288545 0.236906 0.255102 0.255098 0.236921 0.303455 0.303447 0.234164 0.225491 0.227089 0.242739 0.242734 0.227089 0.225486 0.00000 -10.04342 -9.98275 -9.98274 -9.92318 -9.92318 -9.91835 -9.91826 -9.91216 -9.91214 -9.89436 -9.89436 -1.02225 -1.02170 -0.95365 -0.95264 -0.79287 -0.73119 -0.72352 -0.69501 -0.68891 -0.62444 -0.61647 -0.57197 -0.55972 -0.54514 -0.48072 -0.45894 -0.45495 -0.45281 -0.43882 -0.43736 -0.42997 -0.41614 -0.40215 -0.39352 -0.39103 -0.38118 -0.35467 -0.35288 -0.34657 -0.34602 -0.34449 -0.33313 -0.33101 -0.31956 -0.31397 -0.31159 -0.30912 -0.30580 -0.28647 -0.24093 -0.23483 -0.22638 -0.21812 -0.06993 -0.06388 -0.04067 -0.02135 0.04320 0.06797 0.08475 0.08624 0.09541 0.10386 0.11558 0.11744 0.14381 0.14756 0.14941 0.15851 0.16002 0.16010 0.16177 0.16652 0.17051 0.17416 0.18380 0.18652 0.18713 0.18722 0.19005 0.22571 0.22914 0.24506 0.24726 0.25586 0.25856 0.26505 0.26778 0.27741 0.27865 0.28233 0.29819 0.29911 0.31521 0.32887 0.33098 0.33779 0.34033 0.34652 0.35029 0.35891 0.37012 0.37351 0.38177 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13233 0.85934 0.94626 0.89536 0.98848 1.22076 1.22958 0.14471 0.42761 0.44689 1.13233 0.85934 0.94626 0.89536 0.98872 1.22047 1.22963 0.14485 0.42743 0.44693 1.13253 0.85915 0.97764 0.85739 1.28620 1.05640 1.03550 0.41991 0.27747 0.32001 1.13253 0.85915 0.97764 0.85739 1.28579 1.05685 1.03546 0.41962 0.27765 0.32011 1.17447 0.81403 0.77524 0.30786 0.79532 0.87473 0.85585 -0.10229 0.01133 0.09179 1.17447 0.81403 0.77524 0.30786 0.79584 0.87420 0.85586 -0.10249 0.01154 0.09179 1.17429 0.81404 0.74534 0.58902 0.89962 0.89336 0.85446 0.14815 0.23152 0.23600 1.17434 0.81411 0.75090 0.54963 0.96238 0.84997 0.81901 0.11307 0.13425 0.17905 1.17434 0.81411 0.75090 0.54963 0.96251 0.84984 0.81900 0.11350 0.13383 0.17905 1.17424 0.81422 0.72642 0.64249 0.87199 0.89790 0.91608 0.07201 0.17587 0.19219 1.17424 0.81422 0.72643 0.64249 0.87217 0.89769 0.91611 0.07207 0.17580 0.19221 1.17441 0.81409 0.75443 0.55089 0.90967 0.87194 0.82150 -0.08469 0.17025 0.20090 1.17472 0.81395 0.81075 0.26497 0.79820 0.83306 0.78150 0.06386 0.08967 0.12245 1.17472 0.81395 0.81075 0.26497 0.79790 0.83346 0.78141 0.06390 0.08960 0.12249 1.17423 0.81442 0.72477 0.68357 0.84880 0.92825 0.93354 0.12404 0.20453 0.22043 1.17423 0.81442 0.72477 0.68357 0.84870 0.92835 0.93353 0.12386 0.20469 0.22044 0.50746 0.20879 0.50573 0.24662 0.50608 0.24623 0.50608 0.24624 0.50573 0.24662 0.50622 0.18893 0.50623 0.18893 0.51448 0.25356 0.50904 0.26178 0.51042 0.27217 0.50881 0.25957 0.50881 0.25958 0.51042 0.27218 0.50904 0.26177 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 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 -0.291323 -0.291328 -0.222191 -0.222184 0.401668 0.401671 -0.585788 -0.346701 -0.346708 -0.483407 -0.483407 -0.183404 0.246856 0.246853 -0.656566 -0.656565 0.283753 0.247650 0.247689 0.247682 0.247657 0.304852 0.304842 0.231966 0.229182 0.217407 0.231628 0.231615 0.217405 0.229195 0.00000 1.62017065e-03 1.00384050e+00 -7.45934604e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0041 2.5515 -1.8960 3.1788 -86.6770 -90.2399 -93.1046 -0.0079 -0.0105 -2.5175 3.3302 -0.2328 -3.0974 -0.0079 -0.0105 -2.5175 0.1172 -45.2937 -48.6709 -0.3219 64.1517 -72.9088 -0.1128 -19.6291 -9.3257 0.0990 -7248.8634 -609.6252 -437.3870 5.2209 0.0923 5.1257 162.2541 0.2327 171.0059 -1309.7734 -1320.5425 -154.9543 72.6794 0.0322 1.8066 0 -765.62451 5.342E-9 3.606E-5 2.4759149,-0.1730589,-2.302856,-0.0058505,-0.0077765,-1.8717258 C01 [X(C12H14O4)] 0.0016202 1.0038405 -0.7459346 @ -0.000026704 0.000016302 0.000059237 0.000025498 0.000009475 0.000051504 0.000014205 -0.000035469 0.000045988 -0.000008407 -0.000045914 0.000037002 -0.000008322 0.000023620 -0.000042078 0.000006870 0.000021864 -0.000043404 0.000000822 -0.000043667 -0.000016170 -0.000016290 0.000014566 0.000047929 0.000013648 0.000018172 0.000044770 0.000152430 -0.000048498 -0.000010387 -0.000156783 -0.000057959 -0.000025373 -0.000000629 -0.000006537 -0.000014873 -0.000013833 -0.000008862 -0.000070430 0.000018312 0.000015244 -0.000037637 -0.000084961 0.000047971 0.000002087 0.000085136 0.000049308 0.000001161 -0.000000108 0.000002843 -0.000001229 -0.000038489 0.000021645 0.000000339 -0.000032097 0.000022146 0.000001970 0.000032055 0.000023114 0.000002147 0.000040886 0.000019207 0.000004439 0.000003015 -0.000002837 -0.000018348 -0.000006445 -0.000003007 -0.000017769 -0.000000188 0.000003391 -0.000002610 0.000008079 -0.000003199 0.000002607 0.000004665 -0.000009119 0.000004022 -0.000000901 -0.000015465 -0.000005416 0.000001424 -0.000015105 -0.000005244 -0.000004608 -0.000009685 0.000004272 -0.000008281 -0.000003545 0.000001493 208.12599999999992 AuxInfo=1/0/N:15,16,10,11,12,8,9,7,5,6,13,14,3,4,1,2/E:(1,2)(3,4)(6,7)(9,10)(11,12)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1/rA:30OOO1O1C3C3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHH/rB:;;;s1;s2;s5s6;s5;s6;;;s8s9;s1s3s10;s2s4s11;s10;s11;s7;s10;s10;s11;s11;s8;s9;s12;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000243673 EM64L-G09RevD.01 20-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H14O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 208.12599999999992 0 1 AuxInfo=1/0/N:15,16,10,11,12,8,9,7,5,6,13,14,3,4,1,2/E:(1,2)(3,4)(6,7)(9,10)(11,12)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1/rA:30OOO1O1C3C3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHH/rB:;;;s1;s2;s5s6;s5;s6;;;s8s9;s1s3s10;s2s4s11;s10;s11;s7;s10;s10;s11;s11;s8;s9;s12;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16043.inp" -scrdir="/scratch/" chk=000243673-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 000243673 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 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 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 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 (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| 0.000122 0.000046 0.051826 0.020007 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.538533e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1013.7286229978 188 440 188 59 59 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 30 30 30 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 0 208.12599999999992 AuxInfo=1/0/N:15,16,10,11,12,8,9,7,5,6,13,14,3,4,1,2/E:(1,2)(3,4)(6,7)(9,10)(11,12)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1/rA:30OOO1O1C3C3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHH/rB:;;;s1;s2;s5s6;s5;s6;;;s8s9;s1s3s10;s2s4s11;s10;s11;s7;s10;s10;s11;s11;s8;s9;s12;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.718153 0.000000 2.359641 6.630235 0.000000 6.630289 2.359646 8.137180 0.000000 1.429280 3.676166 2.954714 5.339940 0.000000 3.676169 1.429286 5.339875 2.954767 2.431324 0.000000 2.363526 2.363517 4.329946 4.329983 1.409174 1.409173 0.000000 2.534287 4.256081 2.902563 5.346926 1.415946 2.833675 2.462806 0.000000 4.256063 2.534317 5.346808 2.902696 2.833661 1.415953 2.462801 2.477975 0.000000 2.382656 7.010530 2.476350 9.005782 3.770391 6.051180 4.700763 4.552934 6.599996 0.000000 7.010510 2.382655 9.005722 2.476343 6.051170 3.770405 4.700741 6.600029 4.553006 9.213423 0.000000 3.778559 3.778588 4.278922 4.279067 2.421365 2.421379 2.806784 1.412522 1.412525 5.935170 5.935237 0.000000 1.415154 6.080660 1.246541 7.865651 2.526216 4.939956 3.717339 3.077371 5.276113 1.520040 8.402495 4.480442 0.000000 6.080676 1.415157 7.865616 1.246538 4.939980 2.526247 3.717346 5.276177 3.077459 8.402525 1.520039 4.480530 7.412192 0.000000 3.766956 8.471038 2.892183 10.375478 5.052525 7.429255 6.128201 5.563496 7.822244 1.538683 10.713767 6.975918 2.546739 9.845081 0.000000 8.471040 3.766973 10.375456 2.892151 7.429274 5.052563 6.128203 7.822318 5.563606 10.713786 1.538685 6.976031 9.845080 2.546732 12.201486 0.000000 2.542307 2.542294 4.814514 4.814524 2.176401 2.176403 1.092544 3.451074 3.451074 4.609422 4.609373 3.899328 3.955209 3.955195 6.122987 6.122955 0.000000 2.609569 6.938130 3.151139 9.011625 3.976720 6.091899 4.724894 4.895349 6.757957 1.107318 9.051522 6.219076 2.134772 8.335757 2.196990 10.569015 4.496531 0.000000 2.560281 6.867812 3.186386 8.954968 3.939763 6.037338 4.662138 4.888677 6.725209 1.106539 8.973756 6.207485 2.137288 8.268443 2.199651 10.481523 4.411121 1.762636 0.000000 6.867980 2.560626 8.955291 3.186238 6.037568 3.940064 4.662358 6.725503 4.889042 8.973956 1.106547 6.207832 8.268704 2.137278 10.481700 2.199625 4.411269 8.860342 8.607621 0.000000 6.937904 2.609229 9.011161 3.151316 6.091630 3.976444 4.724621 6.757705 4.895109 9.051308 1.107311 6.218836 8.335415 2.134808 10.568794 2.197012 4.496277 8.759173 8.859986 1.762625 0.000000 2.823279 5.344767 2.230708 6.363743 2.185694 3.923061 3.450791 1.089386 3.464606 4.347022 7.688647 2.186677 2.829144 6.352960 5.090029 8.897818 4.352250 4.815270 4.832042 7.805533 7.837023 0.000000 5.344750 2.823338 6.363608 2.230899 3.923046 2.185709 3.450795 3.464595 1.089385 7.688611 4.347155 2.186664 6.352890 2.829281 8.897734 5.090204 4.352264 7.837278 7.805241 4.832460 4.815092 4.365134 0.000000 4.684312 4.684342 4.734084 4.734246 3.413172 3.413183 3.902044 2.163496 2.163497 6.680064 6.680146 1.095260 5.175834 5.175932 7.567828 7.567965 4.994588 7.023650 7.025760 7.026124 7.023422 2.504889 2.504865 0.000000 4.095179 8.746379 2.890587 10.552889 5.262129 7.646490 6.407551 5.616799 7.932074 2.192506 11.020058 7.005889 2.822970 10.089629 1.103362 12.477144 6.495662 3.115948 2.563847 10.749017 10.981397 5.047086 8.985127 7.515856 0.000000 4.559473 9.173278 3.981184 11.185896 5.924851 8.231296 6.878617 6.564847 8.739226 2.180896 11.335045 7.973306 3.496757 10.571931 1.104016 12.848059 6.726585 2.529129 2.537847 11.046892 11.136500 6.155789 9.824128 8.613460 1.790984 0.000000 4.119276 8.794619 2.837816 10.591774 5.280581 7.680992 6.445995 5.610271 7.948912 2.192417 11.077410 7.003611 2.812193 10.137154 1.103211 12.544203 6.549122 2.566049 3.117522 10.948563 10.893641 5.017029 9.001681 7.500059 1.778700 1.791465 0.000000 8.794536 4.119129 10.591499 2.838013 7.680889 5.280468 6.445883 7.948838 5.610196 11.077326 2.192426 7.003549 10.136980 2.812248 12.544102 1.103212 6.549009 10.893798 10.948287 3.117511 2.566073 9.001618 5.016995 7.500010 12.851410 13.230844 12.796695 0.000000 9.173260 4.559484 11.185855 3.981162 8.231297 5.924879 6.878604 8.739281 6.564945 11.335045 2.180898 7.973403 10.571911 3.496753 12.848046 1.104017 6.726537 11.136659 11.046740 2.537789 2.529168 9.824189 6.155955 8.613583 13.160887 13.428986 13.230901 1.791465 0.000000 8.746503 4.095376 10.553168 2.890311 7.646672 5.262342 6.407698 7.932342 5.617128 11.020212 2.192503 7.006220 10.089843 2.822899 12.477274 1.103359 6.495739 10.981747 10.748935 2.563833 3.115957 8.985415 5.047500 7.516231 12.659388 13.160995 12.851671 1.778694 1.790987 0.000000 C12H14O4 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 0 208.12599999999992 AuxInfo=1/0/N:15,16,10,11,12,8,9,7,5,6,13,14,3,4,1,2/E:(1,2)(3,4)(6,7)(9,10)(11,12)(13,14)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1/rA:30OOO1O1C3C3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHH/rB:;;;s1;s2;s5s6;s5;s6;;;s8s9;s1s3s10;s2s4s11;s10;s11;s7;s10;s10;s11;s11;s8;s9;s12;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6301552 0.1768112 0.1601616 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= 7750 NPrTT= 39718 LenC2= 6483 LenP2D= 21091. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 6.98D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 180 181 181 181 181 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -765.220022027869 -765.024766011930 0.195256015938 -765.448135062399 -0.423369050469 -765.482617912424 -0.034482850025 -765.604368499098 -0.121750586674 -765.623026803385 -0.018658304287 -765.624411119480 -0.001384316095 -765.624553602383 -0.000142482903 -765.624565326974 -0.000011724591 -765.624463595989 0.000101730985 -765.624462742110 0.000000853879 -765.624464053771 -0.000001311661 -765.624464076880 -0.000000023109 -765.624464142716 -0.000000065836 -765.624464143451 -0.000000000736 -765.624464143475 -0.000000000023 -765.624464143477 -0.000000000003 -765.624464143 17 7.619954601936e+02 -3.815978170689e+03 1.274629623354e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327011. IVT= 127210 IEndB= 127210 NGot= 939524096 MDV= 781572626 LenX= 781572626 LenY= 781536841 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= 17766 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161208811. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 8.18D-15 1.08D-09 XBig12= 3.55D+02 1.07D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.18D-15 1.08D-09 XBig12= 1.66D+02 2.68D+00. 90 vectors produced by pass 2 Test12= 8.18D-15 1.08D-09 XBig12= 7.37D-01 1.27D-01. 90 vectors produced by pass 3 Test12= 8.18D-15 1.08D-09 XBig12= 2.70D-04 1.67D-03. 61 vectors produced by pass 4 Test12= 8.18D-15 1.08D-09 XBig12= 3.33D-08 2.55D-05. 11 vectors produced by pass 5 Test12= 8.18D-15 1.08D-09 XBig12= 3.59D-12 2.73D-07. 2 vectors produced by pass 6 Test12= 8.18D-15 1.08D-09 XBig12= 8.17D-16 4.10D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 434 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 228.597 0.000 143.171 -0.002 0.521 76.742 340.725 0.000 300.651 -0.013 1.608 119.242 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1317.300S 2018-01-20T13:43:26.000+01:00 -18.82364 -18.82364 -18.77485 -18.77485 -10.04340 -10.04340 -9.98277 -9.98275 -9.92318 -9.92318 -9.91836 -9.91827 -9.91218 -9.91216 -9.89436 -9.89436 -1.02224 -1.02169 -0.95365 -0.95264 -0.79288 -0.73119 -0.72352 -0.69501 -0.68892 -0.62444 -0.61647 -0.57197 -0.55973 -0.54513 -0.48072 -0.45893 -0.45495 -0.45281 -0.43881 -0.43735 -0.42997 -0.41614 -0.40214 -0.39352 -0.39103 -0.38117 -0.35467 -0.35288 -0.34658 -0.34602 -0.34450 -0.33312 -0.33101 -0.31956 -0.31397 -0.31158 -0.30912 -0.30580 -0.28647 -0.24092 -0.23482 -0.22638 -0.21813 -0.06993 -0.06388 -0.04068 -0.02136 0.04320 0.06799 0.08475 0.08624 0.09541 0.10386 0.11559 0.11744 0.14380 0.14756 0.14939 0.15852 0.16004 0.16012 0.16180 0.16661 0.17058 0.17417 0.18380 0.18653 0.18714 0.18723 0.19006 0.22572 0.22911 0.24507 0.24729 0.25592 0.25859 0.26505 0.26776 0.27741 0.27870 0.28232 0.29819 0.29911 0.31524 0.32888 0.33095 0.33782 0.34045 0.34655 0.35029 0.35884 0.37011 0.37351 0.38176 0.39416 0.39608 0.41194 0.41855 0.42268 0.44608 0.44812 0.45231 0.45467 0.47173 0.48977 0.50546 0.51282 0.55018 0.56602 0.59359 0.60183 0.62359 0.65078 0.65166 0.67231 0.68787 0.70681 0.71158 0.72675 0.75607 0.80433 0.80650 0.82203 0.86280 0.87660 0.88253 0.88503 0.89572 0.92426 0.92883 0.94451 0.95272 0.99551 1.00892 1.04533 1.04607 1.06083 1.06262 1.07084 1.08224 1.08297 1.09511 1.09877 1.11274 1.19640 1.24112 1.25648 1.28098 1.30625 1.38028 1.42513 1.45444 1.64855 1.65587 1.69453 1.73506 22.26962 22.37220 22.38385 22.51871 22.54068 22.56254 22.56482 22.63065 22.63840 22.64025 22.68197 22.76416 41.49312 41.50602 41.52398 41.53122 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 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 -0.291446 -0.291452 -0.222371 -0.222362 0.401627 0.401638 -0.585639 -0.346911 -0.346919 -0.483475 -0.483478 -0.183338 0.247351 0.247343 -0.656534 -0.656532 0.283692 0.247650 0.247687 0.247681 0.247658 0.304914 0.304903 0.231950 0.229169 0.217399 0.231613 0.231600 0.217397 0.229182 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 O O O O C C C C C C C C C C C C -0.291446 -0.291452 -0.222371 -0.222362 0.401627 0.401638 -0.301947 -0.041997 -0.042016 0.011862 0.011862 0.048612 0.247351 0.247343 0.021648 0.021647 0.00000 5.93237413e-05 -1.25034271e+00 -2.76665608e-02 2.28596612e+02 -2.87419559e-04 1.43171308e+02 -2.25054185e-03 5.20574260e-01 7.67420320e+01 -8.8701 -7.3257 -0.0010 -0.0008 -0.0006 0.9066 20.1697 24.6521 32.3526 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 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 20.0698 24.6414 32.3481 33.5350 59.9669 72.3931 73.1351 131.9232 172.8001 174.9889 199.5777 244.9582 249.8834 250.6079 282.1428 326.9969 331.2456 389.7605 456.6745 526.9506 531.4176 556.6927 589.7838 599.8966 636.0243 669.8239 688.4416 720.4488 787.3131 790.8082 791.1991 802.9852 832.3557 897.6602 927.4919 934.4534 983.9499 992.5456 1010.6153 1016.0843 1065.6177 1070.9919 1085.0290 1085.0743 1093.4628 1097.8028 1109.5657 1115.8049 1189.1083 1203.0451 1243.4004 1243.4556 1281.3552 1335.3639 1336.8111 1382.8730 1398.1974 1398.2098 1437.9684 1440.7769 1443.6673 1463.4956 1470.2118 1470.2148 1479.9127 1479.9374 1577.3242 1616.0541 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