Gaussian 09 GINC-KIMIK2077 CBGUSER 000129668 EM64L-G09RevD.01 5-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 192.12659999999994 0 1 AuxInfo=1/0/N:15,14,12,10,8,9,11,13,5,4,7,6,3,2,1/CRV:3.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3/rA:31OOOC3C3C3C3C3C3CC3C3CCCHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s2s6;s4;s4;;s7s9;s8s10;s3s10;s1;s2;s5;s10;s10;s8;s9;s11;s12;s13;s13;s14;s14;s14;s15;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25355.inp" -scrdir="/scratch/" chk=000129668.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000129668 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 3 4 4 4 5 5 6 7 8 8 9 9 10 10 10 10 11 12 13 13 14 14 14 15 15 15 6 14 7 15 13 31 5 8 9 6 16 7 11 12 19 11 20 12 13 17 18 21 22 23 24 25 26 27 28 29 30 1.3624 1.4262 1.3622 1.4263 1.4218 0.9725 1.386 1.4722 1.3861 1.3949 1.0849 1.3947 1.3949 1.3423 1.0877 1.3949 1.0854 1.5041 1.5242 1.096 1.0967 1.0846 1.0857 1.0949 1.0945 1.0954 1.0952 1.0954 1.0949 1.0954 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 13 5 5 8 4 4 6 1 1 5 2 2 6 4 4 12 4 4 11 12 12 12 13 13 17 7 7 9 8 8 10 3 3 3 10 10 23 1 1 1 25 25 26 2 2 2 28 28 29 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 15 31 8 9 9 6 16 16 5 7 7 6 11 11 12 19 19 11 20 20 13 17 18 17 18 18 9 21 21 10 22 22 10 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 117.0279 117.0319 107.5393 119.3625 121.2748 119.3628 119.361 117.5166 123.1223 119.4557 120.5462 119.9982 120.5555 119.4361 120.0084 125.1592 115.8596 118.9785 119.3655 123.157 117.4627 111.6767 111.312 107.5493 109.3577 109.436 107.387 119.9922 124.0247 115.9823 123.4123 121.2091 115.3772 109.6234 108.1786 108.6045 111.2043 110.8642 108.2841 111.6519 107.0794 111.6433 106.8051 112.4585 106.8079 107.1077 111.6179 111.628 106.8534 106.8624 112.3897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 6 6 6 15 15 7 7 7 31 31 31 8 8 9 9 5 5 9 9 5 5 8 8 4 4 16 16 1 1 5 5 2 2 6 6 4 4 19 19 4 4 20 20 13 13 17 17 18 18 12 12 12 17 17 17 18 18 18 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 6 6 14 14 14 7 7 15 15 15 13 13 13 5 5 5 5 8 8 8 8 9 9 9 9 6 6 6 6 7 7 7 7 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 5 7 25 26 27 6 11 28 29 30 10 23 24 6 16 6 16 12 19 12 19 11 20 11 20 1 7 1 7 2 11 2 11 9 21 9 21 10 22 10 22 7 21 7 21 8 22 8 22 8 22 3 23 24 3 23 24 3 23 24 0.0105 179.9988 -63.4006 -179.9767 63.4486 179.999 0.0209 -179.9428 63.4245 -63.2937 -60.3031 178.2808 60.9611 -179.9952 0.132 -0.0201 -179.8929 -160.0203 19.366 20.0041 -160.6096 0.0209 -178.5394 179.996 1.4357 179.9999 0.0115 -0.1349 179.8768 0.0298 -179.9923 -179.982 -0.0041 179.9831 -0.3475 0.0049 179.6743 -179.4537 0.1083 1.1775 -179.2605 -0.0131 -179.7083 178.6286 -1.0667 -122.3411 58.0736 0.2023 -179.3831 117.5759 -62.0095 -58.4675 61.1097 -178.3598 177.8781 -62.5447 57.9858 60.5014 -179.9214 -59.3909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 152 186 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 38038 LenC2= 6651 LenP2D= 21770. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 3.92D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00209 0.00287 0.00475 0.01319 0.01345 0.01402 0.01634 0.01906 0.02011 0.02136 0.02151 0.02158 0.02165 0.02166 0.02179 0.02190 0.02192 0.02214 0.02255 0.02801 0.04204 0.05205 0.05494 0.05767 0.09332 0.09950 0.10020 0.10709 0.10714 0.11752 0.13008 0.13903 0.14948 0.15760 0.15997 0.16000 0.16000 0.16000 0.16005 0.16006 0.16010 0.16108 0.16207 0.16387 0.21708 0.21900 0.22061 0.22331 0.22770 0.23029 0.23854 0.24677 0.25003 0.25400 0.26885 0.29789 0.31738 0.33183 0.34113 0.34149 0.34196 0.34200 0.34207 0.34235 0.34252 0.34294 0.34372 0.34516 0.35132 0.35302 0.35337 0.35451 0.35503 0.36600 0.39274 0.41581 0.42599 0.42847 0.43557 0.46321 0.47006 0.48232 0.49950 0.52632 0.52887 0.56538 0.58227 RFO step: Lambda=-6.59251325D-08. 1 2 3 0.00150793 0.00000156 0.00000000 0.00000094 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2.64744 2.76444 2.64466 2.76618 2.78420 1.87286 2.69569 2.79133 2.67757 2.66263 2.06998 2.70598 2.67164 2.57784 2.08264 2.66593 2.06855 2.85673 2.92427 2.09447 2.10461 2.06766 2.07693 2.08281 2.10007 2.09400 2.07848 2.09398 2.07829 2.09359 2.09361 2.04471 2.04301 1.89482 2.06768 2.05873 2.15678 2.12524 2.06837 2.08957 2.17946 2.01835 2.08538 2.02474 2.18209 2.07635 2.22422 2.00760 2.05136 2.10973 2.09721 2.07622 1.96874 1.92275 1.92552 1.90410 1.88152 1.85742 2.11093 2.09267 2.07958 2.16890 2.10510 2.00908 1.95998 1.82210 1.93034 1.93013 1.92018 1.89830 1.94531 1.83232 1.94521 1.91439 1.91071 1.91445 1.83172 1.94475 1.94466 1.91516 1.91496 1.91115 0.00050 -3.14054 -1.07167 3.14018 1.06881 3.13775 -0.00143 3.14150 1.06988 -1.07035 -1.08103 3.11043 1.07142 -3.13880 0.00033 0.00314 -3.14091 3.08908 -0.04706 -0.05288 3.09416 -0.00280 3.13135 3.13916 -0.00988 3.14107 -0.00110 0.00197 -3.14020 0.00041 3.13974 -3.14066 -0.00133 3.14077 0.00233 0.00166 -3.13678 3.13166 0.00686 -0.01550 -3.14030 0.00044 3.13890 -3.13379 0.00467 -2.26760 0.85803 -0.13531 2.99032 1.91032 -1.24724 -1.09434 0.93334 3.03071 3.04610 -1.20941 0.88796 1.03589 3.06358 -1.12224 0.00002 0.00009 0.00002 0.00010 0.00002 -0.00001 0.00001 -0.00002 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 -0.00002 0.00000 -0.00002 -0.00002 -0.00004 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00009 0.00011 0.00007 0.00010 0.00002 -0.00001 0.00005 -0.00024 -0.00008 -0.00008 -0.00002 0.00001 -0.00002 -0.00001 0.00000 -0.00011 0.00003 -0.00020 0.00011 0.00000 -0.00005 -0.00003 0.00001 -0.00004 -0.00004 -0.00001 -0.00005 -0.00001 -0.00005 -0.00001 0.00000 -0.00001 -0.00009 -0.00005 -0.00004 -0.00001 0.00005 0.00001 -0.00004 0.00003 0.00010 -0.00006 -0.00004 -0.00004 0.00001 0.00002 0.00005 0.00001 -0.00006 0.00002 -0.00012 0.00010 0.00004 0.00013 0.00002 0.00002 -0.00023 0.00000 0.00000 -0.00005 0.00005 -0.00002 -0.00017 0.00019 -0.00011 -0.00004 0.00010 -0.00006 0.00000 0.00011 -0.00002 -0.00004 0.00002 0.00005 -0.00006 0.00006 -0.00005 0.00003 -0.00004 0.00006 0.00005 -0.00004 0.00013 0.00004 -0.00007 -0.00010 -0.00015 0.00050 0.00058 -0.00058 -0.00063 -0.00057 -0.00022 -0.00007 -0.00022 -0.00003 -0.00012 -0.00001 -0.00010 -0.00067 -0.00065 -0.00069 -0.00067 0.00006 0.00002 0.00008 0.00004 -0.00013 -0.00004 -0.00004 0.00005 0.00019 0.00012 0.00011 0.00004 -0.00007 -0.00003 0.00001 0.00005 -0.00043 -0.00017 -0.00046 -0.00019 -0.00006 -0.00010 -0.00002 -0.00006 0.00216 0.00190 0.00231 0.00205 0.00241 0.00215 -0.00090 -0.00106 -0.00096 -0.00112 -0.00127 -0.00118 -0.00101 -0.00116 -0.00107 -0.00002 0.00012 0.00002 0.00015 0.00002 -0.00001 0.00001 0.00013 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00001 0.00010 -0.00002 0.00000 0.00004 -0.00003 0.00005 0.00000 -0.00001 0.00003 -0.00002 -0.00003 0.00003 -0.00004 0.00003 -0.00004 -0.00004 -0.00019 0.00010 -0.00001 0.00007 -0.00001 -0.00006 -0.00004 -0.00006 0.00010 -0.00012 0.00003 0.00008 0.00000 0.00003 -0.00003 -0.00005 0.00009 -0.00004 0.00002 0.00003 -0.00006 -0.00006 -0.00009 0.00009 -0.00002 0.00007 0.00002 -0.00003 0.00010 -0.00007 0.00003 -0.00001 -0.00002 -0.00005 0.00011 -0.00013 0.00010 -0.00003 0.00002 -0.00008 -0.00002 -0.00010 0.00002 0.00016 0.00002 0.00000 -0.00011 -0.00006 0.00000 0.00000 0.00016 0.00006 0.00015 -0.00006 -0.00003 0.00001 0.00032 0.00039 -0.00028 -0.00022 -0.00031 0.00000 -0.00016 -0.00018 -0.00004 -0.00005 0.00006 0.00005 -0.00025 -0.00012 -0.00035 -0.00022 -0.00007 -0.00008 0.00004 0.00002 0.00003 -0.00006 0.00004 -0.00005 0.00005 -0.00002 0.00013 0.00007 -0.00015 -0.00005 -0.00008 0.00002 -0.00010 0.00002 -0.00024 -0.00012 0.00008 -0.00002 0.00009 0.00000 0.00135 0.00123 0.00122 0.00110 0.00124 0.00112 -0.00034 -0.00018 -0.00011 -0.00018 -0.00001 0.00006 -0.00022 -0.00006 0.00001 0.00007 0.00022 0.00009 0.00025 0.00003 -0.00001 0.00007 -0.00011 -0.00006 -0.00009 -0.00001 0.00000 -0.00003 0.00002 0.00001 -0.00001 0.00001 -0.00020 0.00014 -0.00003 0.00000 -0.00003 0.00000 -0.00001 -0.00006 -0.00004 -0.00002 -0.00005 -0.00002 -0.00005 -0.00004 -0.00020 0.00001 -0.00006 0.00003 -0.00001 -0.00001 -0.00003 -0.00009 0.00013 -0.00002 -0.00002 0.00004 -0.00004 0.00004 0.00000 0.00001 0.00010 -0.00010 0.00004 -0.00009 0.00004 -0.00001 0.00004 0.00011 0.00000 -0.00016 0.00002 -0.00003 0.00005 -0.00002 0.00001 -0.00018 0.00016 -0.00016 0.00006 -0.00003 0.00005 -0.00003 0.00013 -0.00010 -0.00006 -0.00009 0.00007 0.00010 0.00007 -0.00005 -0.00008 -0.00010 0.00006 0.00004 0.00012 0.00018 0.00019 -0.00013 -0.00013 -0.00014 0.00082 0.00096 -0.00085 -0.00085 -0.00088 -0.00022 -0.00023 -0.00040 -0.00007 -0.00017 0.00005 -0.00005 -0.00093 -0.00077 -0.00105 -0.00089 0.00000 -0.00006 0.00012 0.00006 -0.00009 -0.00010 0.00001 0.00000 0.00024 0.00010 0.00024 0.00011 -0.00022 -0.00008 -0.00007 0.00007 -0.00053 -0.00014 -0.00069 -0.00031 0.00001 -0.00012 0.00007 -0.00006 0.00351 0.00314 0.00353 0.00316 0.00365 0.00328 -0.00125 -0.00124 -0.00107 -0.00129 -0.00128 -0.00112 -0.00123 -0.00122 -0.00106 2.64751 2.76466 2.64475 2.76643 2.78423 1.87285 2.69576 2.79123 2.67751 2.66254 2.06996 2.70598 2.67162 2.57786 2.08265 2.66592 2.06856 2.85653 2.92441 2.09444 2.10461 2.06763 2.07693 2.08280 2.10002 2.09396 2.07846 2.09394 2.07827 2.09354 2.09357 2.04450 2.04301 1.89476 2.06770 2.05872 2.15677 2.12521 2.06828 2.08969 2.17944 2.01833 2.08542 2.02471 2.18213 2.07635 2.22422 2.00769 2.05126 2.10977 2.09712 2.07626 1.96873 1.92279 1.92563 1.90410 1.88136 1.85744 2.11090 2.09272 2.07956 2.16890 2.10492 2.00925 1.95983 1.82217 1.93031 1.93017 1.92014 1.89842 1.94521 1.83226 1.94513 1.91446 1.91081 1.91453 1.83167 1.94467 1.94456 1.91522 1.91500 1.91127 0.00068 -3.14035 -1.07180 3.14005 1.06867 3.13856 -0.00046 3.14065 1.06903 -1.07123 -1.08125 3.11020 1.07102 -3.13887 0.00016 0.00319 -3.14097 3.08816 -0.04783 -0.05393 3.09327 -0.00280 3.13129 3.13928 -0.00982 3.14098 -0.00120 0.00198 -3.14020 0.00065 3.13984 -3.14041 -0.00122 3.14055 0.00225 0.00159 -3.13671 3.13112 0.00672 -0.01620 -3.14060 0.00046 3.13878 -3.13372 0.00461 -2.26409 0.86116 -0.13178 2.99348 1.91397 -1.24396 -1.09559 0.93210 3.02964 3.04480 -1.21069 0.88684 1.03466 3.06235 -1.12330 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000015 0.006466 0.001508 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.538018e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 3 4 4 4 5 5 6 7 8 8 9 9 10 10 10 10 11 12 13 13 14 14 14 15 15 15 6 14 7 15 13 31 5 8 9 6 16 7 11 12 19 11 20 12 13 17 18 21 22 23 24 25 26 27 28 29 30 1.401 1.4629 1.3995 1.4638 1.4733 0.9911 1.4265 1.4771 1.4169 1.409 1.0954 1.4319 1.4138 1.3641 1.1021 1.4108 1.0946 1.5117 1.5475 1.1083 1.1137 1.0942 1.0991 1.1022 1.1113 1.1081 1.0999 1.1081 1.0998 1.1079 1.1079 -DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 7 13 5 5 8 4 4 6 1 1 5 2 2 6 4 4 12 4 4 11 12 12 12 13 13 17 7 7 9 8 8 10 3 3 3 10 10 23 1 1 1 25 25 26 2 2 2 28 28 29 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 15 31 8 9 9 6 16 16 5 7 7 6 11 11 12 19 19 11 20 20 13 17 18 17 18 18 9 21 21 10 22 22 10 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 117.153 117.0557 108.5652 118.4691 117.9566 123.5744 121.7675 118.509 119.7233 124.8737 115.6429 119.4834 116.0092 125.0246 118.9661 127.4382 115.0267 117.5344 120.8786 120.1613 118.9588 112.8004 110.1655 110.3241 109.0968 107.8032 106.4221 120.9475 119.9009 119.1513 124.2686 120.6132 115.1119 112.2989 104.3988 110.6002 110.588 110.018 108.7643 111.4581 104.9839 111.4525 109.6862 109.4758 109.6901 104.9498 111.4257 111.4207 109.7307 109.7191 109.5008 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 6 6 6 15 15 7 7 7 31 31 31 8 8 9 9 5 5 9 9 5 5 8 8 4 4 16 16 1 1 5 5 2 2 6 6 4 4 19 19 4 4 20 20 13 13 17 17 18 18 12 12 12 17 17 17 18 18 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 6 6 14 14 14 7 7 15 15 15 13 13 13 5 5 5 5 8 8 8 8 9 9 9 9 6 6 6 6 7 7 7 7 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 5 7 25 26 27 6 11 28 29 30 10 23 24 6 16 6 16 12 19 12 19 11 20 11 20 1 7 1 7 2 11 2 11 9 21 9 21 10 22 10 22 7 21 7 21 8 22 8 22 8 22 3 23 24 3 23 24 3 23 0.0284 -179.9394 -61.4019 179.9191 61.2384 179.7797 -0.0818 179.9947 61.2997 -61.3268 -61.9385 178.2147 61.3878 -179.8399 0.0189 0.18 -179.9611 176.9915 -2.6965 -3.0297 177.2824 -0.1603 179.413 179.8608 -0.5659 179.9702 -0.0631 0.113 -179.9203 0.0234 179.8938 -179.9463 -0.0759 179.9528 0.1336 0.0951 -179.7242 179.4307 0.3931 -0.8881 -179.9258 0.0254 179.8459 -179.553 0.2676 -129.924 49.1613 -7.7527 171.3326 109.4533 -71.4614 -62.7012 53.4765 173.6468 174.5285 -69.2938 50.8765 59.3523 175.5301 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.12659999999994 AuxInfo=1/0/N:15,14,12,10,8,9,11,13,5,4,7,6,3,2,1/CRV:3.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3/rA:31OOOC3C3C3C3C3C3CC3C3CCCHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s2s6;s4;s4;;s7s9;s8s10;s3s10;s1;s2;s5;s10;s10;s8;s9;s11;s12;s13;s13;s14;s14;s14;s15;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.779656 0.000000 8.570940 8.711232 0.000000 3.642032 4.134054 5.150960 0.000000 2.381370 3.663941 6.318544 1.386017 0.000000 1.362352 2.394324 7.394259 2.400597 1.394945 0.000000 2.394306 1.362244 7.476260 2.771854 2.415913 1.394737 0.000000 4.849036 5.606297 4.145646 1.472248 2.467725 3.746852 4.244102 0.000000 4.152035 3.655157 5.254992 1.386088 2.415984 2.789724 2.415916 2.467789 0.000000 7.331455 7.950799 2.408390 3.893293 4.956965 6.234692 6.604705 2.507516 4.447135 0.000000 3.664028 2.381016 6.508841 2.400632 2.789806 2.416014 1.394917 3.746853 1.394851 5.837473 0.000000 6.064060 6.470891 2.885949 2.499097 3.702712 4.880151 5.135753 1.342348 2.954180 1.504061 4.339638 0.000000 8.164625 8.742329 1.421837 4.843252 5.861581 7.093565 7.431153 3.582540 5.311159 1.524179 6.645898 2.505762 0.000000 1.426222 4.204097 8.761621 4.082856 2.697005 2.378239 3.674729 4.959808 4.958636 7.321991 4.792787 6.252561 8.139526 0.000000 4.204155 1.426278 9.037600 4.941197 4.792678 3.674803 2.378246 6.373987 4.091006 8.530713 2.696577 7.029877 9.275075 5.626771 0.000000 2.672161 4.573428 6.517299 2.118361 1.084892 2.185578 3.418961 2.628803 3.377044 4.949304 3.873538 3.935376 5.837874 2.376729 5.790979 0.000000 7.274466 8.249568 3.350155 4.115624 4.951393 6.311888 6.887431 2.643440 4.938704 1.095971 6.301875 2.159066 2.152131 7.064227 8.974803 4.717084 0.000000 8.002726 8.411673 2.664586 4.463661 5.625826 6.847828 7.089581 3.171554 4.811432 1.096697 6.196114 2.111796 2.153672 8.074432 8.876128 5.706987 1.766986 0.000000 4.927035 6.160973 4.709228 2.178892 2.661517 4.044316 4.818944 1.087712 3.397881 2.714714 4.562685 2.097567 3.842253 4.734887 7.079242 2.380235 2.387573 3.431731 0.000000 5.236502 4.505249 4.660321 2.178293 3.415714 3.874173 3.381645 2.727582 1.085386 4.117390 2.126042 2.708206 4.930672 6.022531 4.674568 4.288443 4.800328 4.298619 3.766080 0.000000 4.581379 2.686712 6.829258 3.356536 3.872470 3.424114 2.194367 4.576152 2.108908 6.419492 1.084594 4.945914 7.164813 5.796700 2.393115 4.955036 7.005464 6.659139 5.474329 2.370652 0.000000 6.345448 6.297385 2.624973 2.766411 4.096702 5.067013 5.036986 2.119170 2.699357 2.200125 4.022147 1.085674 2.812762 6.744868 6.653217 4.557645 3.100572 2.526458 3.073862 2.132251 4.424458 0.000000 7.768670 8.535226 2.047395 4.742640 5.580893 6.798406 7.245146 3.578851 5.350333 2.174667 6.610379 2.783218 1.094912 7.658872 9.163066 5.466148 2.520350 3.073237 3.758447 5.150535 7.213405 3.163235 0.000000 9.121504 9.799109 2.052406 5.831684 6.810952 8.087080 8.475644 4.490619 6.344568 2.170065 7.698322 3.457695 1.094454 9.003507 10.345019 6.694020 2.485909 2.496354 4.585236 5.938470 8.214333 3.817546 1.774419 0.000000 2.094458 4.702654 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0.92351 0.93652 0.80260 0.02825 0.14585 0.28496 1.17439 0.81406 0.75251 0.47953 0.90764 0.92756 0.77054 -0.02091 0.10563 0.21020 1.17436 0.81427 0.74599 0.57703 0.94647 0.74016 0.92302 0.18820 0.05341 0.15946 1.17428 0.81429 0.74863 0.67857 0.97036 0.72490 0.97243 0.22435 0.07181 0.18203 1.17428 0.81429 0.74874 0.67769 0.97761 0.71756 0.97233 0.23847 0.05901 0.18259 0.51930 0.22039 0.51653 0.27048 0.51612 0.27849 0.52349 0.25359 0.52183 0.24643 0.51991 0.22853 0.52092 0.23173 0.51884 0.25268 0.52466 0.27647 0.51696 0.26203 0.51645 0.23182 0.51680 0.26024 0.51661 0.23257 0.51680 0.26276 0.51678 0.26124 0.50007 0.16679 1.3762 0.3946 1.8719 2.3566 -85.4285 -69.1295 -95.4542 6.5435 9.2319 -3.8253 -2.0910 14.2079 -12.1168 6.5435 9.2319 -3.8253 58.5113 5.9535 -1.9811 -44.9035 -20.4085 53.6060 -19.5280 5.5492 1.7937 -16.1046 -4826.6949 -1088.2715 -234.5961 97.7167 247.0550 -49.5160 -8.4129 1.8342 -3.1644 -861.3254 -975.6362 -249.1837 -85.6699 31.9594 17.4058 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.12659999999994 AuxInfo=1/0/N:15,14,12,10,8,9,11,13,5,4,7,6,3,2,1/CRV:3.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3/rA:31OOOC3C3C3C3C3C3CC3C3CCCHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s2s6;s4;s4;;s7s9;s8s10;s3s10;s1;s2;s5;s10;s10;s8;s9;s11;s12;s13;s13;s14;s14;s14;s15;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.651932 0.000000 9.175297 9.217318 0.000000 3.787824 4.262006 5.410325 0.000000 2.491041 3.697899 6.739279 1.426497 0.000000 1.400964 2.401378 7.862645 2.477204 1.409002 0.000000 2.397810 1.399493 7.891733 2.864977 2.453931 1.431945 0.000000 4.986082 5.736462 4.371861 1.477111 2.495112 3.805631 4.341063 0.000000 4.231517 3.769439 5.467025 1.416909 2.436725 2.833060 2.457703 2.550363 0.000000 7.515338 8.170779 2.509086 3.944507 5.028765 6.347182 6.772728 2.543320 4.603074 0.000000 3.696446 2.495685 6.793639 2.459595 2.810114 2.451543 1.413773 3.835281 1.410751 6.009720 0.000000 6.270469 6.701432 3.050636 2.548047 3.791676 5.014184 5.308986 1.364134 3.092065 1.511719 4.499585 0.000000 8.600106 9.048267 1.473335 4.964387 6.132925 7.387399 7.673493 3.696155 5.389741 1.547456 6.776065 2.548135 0.000000 1.462877 4.114528 9.509096 4.304379 2.877888 2.444034 3.734723 5.176652 5.121324 7.573860 4.894920 6.534623 8.730659 0.000000 4.115532 1.463798 9.588524 5.149413 4.895675 3.736892 2.442315 6.608040 4.290961 8.882759 2.880410 7.374940 9.631002 5.577868 0.000000 2.760253 4.571413 7.021140 2.174022 1.095384 2.171549 3.448063 2.674616 3.425358 5.025856 3.905473 4.037528 6.208979 2.548064 5.864940 0.000000 7.392321 8.396402 3.448770 4.142545 4.971995 6.360925 7.003682 2.667349 5.074700 1.108345 6.438596 2.160770 2.178371 7.241236 9.257276 4.732275 0.000000 8.072590 8.684938 2.738026 4.535223 5.615287 6.908617 7.300930 3.202627 5.119898 1.113711 6.506616 2.166838 2.165372 8.130134 9.359353 5.612627 1.779529 0.000000 5.003841 6.234837 4.944515 2.184901 2.636255 4.044417 4.883056 1.102087 3.490281 2.738415 4.644245 2.113158 3.984854 4.875683 7.267592 2.342835 2.397729 3.395623 0.000000 5.325288 4.654648 4.688868 2.182750 3.437285 3.927518 3.439054 2.798256 1.094631 4.276515 2.164215 2.821539 4.863729 6.196766 4.926618 4.339952 4.957616 4.733585 3.874751 0.000000 4.572513 2.769475 7.108041 3.442357 3.904203 3.447114 2.176737 4.713299 2.165920 6.668313 1.094156 5.167138 7.296850 5.865615 2.556751 4.999531 7.218802 7.118347 5.609555 2.473737 0.000000 6.608531 6.598491 2.735239 2.830885 4.230067 5.260022 5.255667 2.143776 2.834465 2.214375 4.206743 1.099064 2.795325 7.087023 7.062213 4.709489 3.112981 2.648263 3.101514 2.198655 4.667201 0.000000 8.323893 8.759100 2.047714 4.826958 5.936355 7.137945 7.416249 3.688793 5.236883 2.192928 6.560629 2.765842 1.102178 8.472039 9.343888 6.031869 2.583896 3.090082 3.974242 4.772214 7.083832 3.009411 0.000000 9.467854 10.074132 2.134925 5.920596 7.004294 8.311069 8.689883 4.564422 6.449684 2.192486 7.843965 3.499073 1.111312 9.475735 10.704911 6.954205 2.460373 2.529815 4.654733 5.957818 8.393761 3.851661 1.799397 0.000000 2.133983 4.643481 9.291955 4.222441 2.866765 2.770346 4.104865 4.921724 5.171114 7.206183 5.122957 6.258470 8.487536 1.108096 6.083325 2.346013 6.838842 7.640927 4.528670 6.204345 6.131716 6.878622 8.361496 9.180260 0.000000 2.044936 4.510156 10.605090 5.373777 3.950308 3.320784 4.442567 6.276483 6.104261 8.666275 5.722365 7.634008 9.820354 1.099885 5.934451 3.641937 8.307527 9.213831 5.957574 7.192398 6.617367 8.172894 9.542075 10.553909 1.805204 0.000000 2.133907 4.642238 9.149243 4.220595 2.864813 2.769094 4.103405 4.921037 5.168229 7.216270 5.120314 6.274159 8.270238 1.108088 6.080466 2.345466 6.795987 7.883214 4.510165 6.198805 6.127830 6.904556 7.916025 8.969298 1.809557 1.805240 0.000000 4.513113 2.045198 10.683123 6.133209 5.723613 4.446476 3.318864 7.605275 5.359245 9.932541 3.952952 8.429662 10.701326 5.935805 1.099786 6.616521 10.265608 10.411309 8.200765 6.023904 3.650473 8.149471 10.394364 11.769001 6.510009 6.098407 6.507710 0.000000 4.643776 2.134224 9.381889 5.194872 5.121918 4.104991 2.767274 6.601781 4.210150 8.754714 2.865917 7.250123 9.538617 6.082670 1.107881 6.129451 9.217652 9.113289 7.339742 4.713178 2.352143 6.845902 9.365493 10.617549 6.413782 6.508905 6.660711 1.805440 0.000000 4.640322 2.134169 9.244280 5.194482 5.119771 4.102858 2.767395 6.602005 4.210685 8.764462 2.867273 7.265645 9.348041 6.078081 1.107891 6.126914 9.186211 9.318957 7.327705 4.711394 2.353231 6.875454 8.972227 10.437476 6.659784 6.503570 6.405660 1.805320 1.809500 0.000000 9.599348 9.644518 0.991076 5.817265 7.148708 8.285669 8.316532 4.744778 5.876503 2.704174 7.206893 3.383849 2.020581 9.917997 10.004306 7.411791 3.673442 2.511443 5.293586 5.080443 7.506208 3.065607 2.878038 2.404301 9.603936 11.017298 9.632504 11.102218 9.702988 9.734980 0.000000 1.1006723 0.2247817 0.1893004 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= 175 176 177 177 177 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 38038 LenC2= 6559 LenP2D= 21372. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 4.41D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 177 177 177 177 177 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -691.304913988928 -691.378642625954 -0.073728637026 -691.540825956642 -0.162183330688 -691.555496965831 -0.014671009189 -691.570729995182 -0.015233029350 -691.572496955185 -0.001766960003 -691.572531841414 -0.000034886229 -691.572543607705 -0.000011766291 -691.572642637448 -0.000099029743 -691.572642314307 0.000000323141 -691.572642897416 -0.000000583109 -691.572642923439 -0.000000026024 -691.572642936505 -0.000000013066 -691.572642936956 -0.000000000451 -691.572642937009 -0.000000000053 -691.572642937026 -0.000000000017 -691.572642937 16 6.893643556606e+02 -3.515311797447e+03 1.184263536391e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 402653184 MDV= 263863486 LenX= 263863486 LenY= 263829921 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.41419806e-01 1.55236739e-01 7.36462458e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.036350300 -0.004140011 -0.005885822 -0.032363755 0.018281484 -0.006474288 -0.003866865 -0.022511827 -0.024961885 0.039463100 0.002749242 0.006220911 0.000762342 -0.001185035 0.002392203 0.014043409 0.021121303 0.000594591 0.002396386 -0.023791461 0.001480953 -0.014352653 0.004642774 -0.000993830 -0.009179668 -0.017585090 0.000011266 -0.007692453 0.003841945 0.000204624 0.019754853 -0.004388091 0.003121479 0.014890356 0.001856439 0.003886894 0.003367892 0.014580848 0.006067012 -0.010858680 0.016106495 -0.003037842 -0.016153932 -0.010516062 -0.001950988 -0.001938119 0.004647190 -0.000746675 -0.001767610 0.006643371 0.003239213 0.008354634 -0.003505574 0.007311738 0.002108759 0.009058225 0.001083297 0.006978666 -0.000011052 0.001619825 -0.007129535 -0.003273613 -0.000775592 -0.000915929 -0.006588436 -0.004107682 -0.003293232 -0.000470672 -0.004403374 0.009543669 0.009792659 0.002709148 0.007747484 0.002525467 0.005241398 -0.006522051 -0.001160930 -0.001028176 0.009074165 0.001929354 -0.002650276 -0.005615377 0.003778462 -0.001254223 0.005996540 -0.005165069 0.005435317 0.007367881 -0.005765459 -0.002399403 0.006150024 -0.011496879 0.010050188 0.039463100 0.010671368 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -691.595529916648 -691.595543320970 -0.000013404322 -691.595543205444 0.000000115527 -691.595543420317 -0.000000214873 -691.595543423493 -0.000000003177 -691.595543425309 -0.000000001815 -691.595543425486 -0.000000000177 -691.595543425478 0.000000000008 -691.595543425508 -0.000000000030 -691.595543426 9 6.882106806222e+02 -3.469419453391e+03 1.162093296440e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 402653184 MDV= 263863486 LenX= 263863486 LenY= 263829921 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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0.00027 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13234 0.85934 0.94735 0.90230 1.14150 0.97406 1.31118 0.35223 0.14845 0.47522 1.13234 0.85934 0.94797 0.89989 1.06364 1.05517 1.30747 0.27757 0.21873 0.47281 1.13238 0.85949 0.94835 0.90763 1.30343 1.03525 1.09149 0.50289 0.33749 0.32020 1.17436 0.81393 0.75535 0.42018 0.90431 0.91452 0.78550 -0.13971 -0.39736 0.20149 1.17430 0.81400 0.74224 0.56559 0.90213 0.93209 0.80710 0.13121 0.17630 0.30271 1.17439 0.81390 0.76799 0.33962 0.85312 0.85840 0.83629 0.03026 -0.08774 0.20791 1.17440 0.81396 0.76996 0.33354 0.78077 0.92794 0.83768 0.00864 -0.04918 0.20873 1.17441 0.81397 0.75460 0.52107 0.91344 0.92312 0.76966 0.03821 0.18816 0.26791 1.17433 0.81400 0.74465 0.58026 0.92010 0.92256 0.78119 0.15988 0.10927 0.24440 1.17428 0.81419 0.72621 0.65237 0.87631 0.90572 0.88996 0.10016 0.21196 0.16717 1.17431 0.81408 0.74564 0.52734 0.90990 0.92880 0.79955 0.00066 0.14576 0.29090 1.17441 0.81408 0.75062 0.49923 0.90057 0.93112 0.75428 -0.01621 0.08850 0.23120 1.17445 0.81428 0.74438 0.60539 0.92404 0.71331 0.93090 0.18228 0.05019 0.17876 1.17435 0.81431 0.74814 0.68659 0.97385 0.69887 0.96280 0.22808 0.06470 0.18608 1.17435 0.81431 0.74828 0.68686 0.95929 0.71297 0.96331 0.22716 0.06627 0.18626 0.51580 0.24365 0.51093 0.28230 0.50847 0.28843 0.51752 0.26523 0.51712 0.25644 0.51602 0.24439 0.51522 0.24792 0.51525 0.25946 0.51605 0.28779 0.51175 0.26972 0.51303 0.24099 0.51174 0.26955 0.51304 0.24107 0.51167 0.26917 0.51160 0.26864 0.49099 0.17770 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.243975 -0.234927 -0.438594 0.567439 -0.547667 0.205840 0.193563 -0.364545 -0.450649 -0.518330 -0.336928 -0.127810 -0.317990 -0.537761 -0.539046 0.240553 0.206773 0.203104 0.217251 0.226441 0.239594 0.236862 0.225292 0.196151 0.218532 0.245974 0.218715 0.245896 0.219161 0.219760 0.331317 0.00000 3.69508014e-01 4.70705767e-01 4.98866198e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9392 1.1964 1.2680 1.9802 -84.2068 -72.5250 -92.8593 11.4948 8.7061 -2.7227 -1.0098 10.6721 -9.6623 11.4948 8.7061 -2.7227 32.8071 19.3427 -6.1301 -68.3366 12.8666 50.5598 -1.3578 0.4794 3.1126 -21.1712 -5318.8779 -1137.6395 -158.9822 334.8305 298.7013 37.4664 -31.4968 -32.0428 -24.4340 -1031.8396 -954.8130 -243.2656 -110.3410 29.4616 6.1294 0 -691.5955434 2.822E-9 3.014E-5 -0.7507457,7.9344173,-7.1836717,8.5461201,6.4728008,-2.0242566 C01 [X(C12H16O3)] 0.369508 0.4707058 0.4988662 @ -0.000051931 -0.000076197 0.000002132 0.000004798 0.000090427 -0.000017943 0.000001542 -0.000021216 0.000022192 0.000018942 -0.000030344 0.000006025 -0.000060205 0.000026682 -0.000008169 0.000060277 -0.000024926 0.000006917 0.000032691 0.000010596 0.000013673 -0.000025040 -0.000014574 -0.000025685 0.000016662 0.000032628 -0.000004100 -0.000036960 -0.000007303 -0.000002928 -0.000033209 -0.000004160 -0.000001450 0.000033527 0.000014218 0.000002343 0.000010575 0.000040768 -0.000039454 0.000056737 0.000127981 0.000001422 -0.000014103 -0.000143177 0.000009350 0.000016236 -0.000009489 0.000000957 0.000004462 -0.000007629 0.000012805 0.000007952 -0.000009125 -0.000001205 0.000009663 -0.000000462 0.000004883 -0.000001314 0.000000500 0.000004767 0.000012877 0.000006641 0.000003553 -0.000008703 0.000001533 0.000013494 -0.000000300 -0.000007283 -0.000001329 -0.000013221 -0.000018087 0.000002674 -0.000012320 -0.000016256 -0.000007124 0.000001292 -0.000005953 -0.000001141 -0.000014601 -0.000017616 0.000004467 0.000002062 0.000007528 0.000005714 -0.000007141 0.000025503 -0.000005081 -0.000010815 0.000023935 0.000007443 -0.000000433 0.000004854 -0.000009201 192.12659999999994 AuxInfo=1/0/N:15,14,12,10,8,9,11,13,5,4,7,6,3,2,1/CRV:3.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3/rA:31OOOC3C3C3C3C3C3CC3C3CCCHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s2s6;s4;s4;;s7s9;s8s10;s3s10;s1;s2;s5;s10;s10;s8;s9;s11;s12;s13;s13;s14;s14;s14;s15;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000129668 EM64L-G09RevD.01 5-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H16O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 192.12659999999994 0 1 AuxInfo=1/0/N:15,14,12,10,8,9,11,13,5,4,7,6,3,2,1/CRV:3.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3/rA:31OOOC3C3C3C3C3C3CC3C3CCCHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s2s6;s4;s4;;s7s9;s8s10;s3s10;s1;s2;s5;s10;s10;s8;s9;s11;s12;s13;s13;s14;s14;s14;s15;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26673.inp" -scrdir="/scratch/" chk=000129668-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 000129668 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000155 0.000035 0.026350 0.007297 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.127329e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 927.5199198987 182 424 182 56 56 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.12659999999994 AuxInfo=1/0/N:15,14,12,10,8,9,11,13,5,4,7,6,3,2,1/CRV:3.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3/rA:31OOOC3C3C3C3C3C3CC3C3CCCHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s2s6;s4;s4;;s7s9;s8s10;s3s10;s1;s2;s5;s10;s10;s8;s9;s11;s12;s13;s13;s14;s14;s14;s15;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.651933 0.000000 9.175297 9.217318 0.000000 3.787824 4.262006 5.410326 0.000000 2.491042 3.697899 6.739279 1.426497 0.000000 1.400965 2.401378 7.862644 2.477204 1.409002 0.000000 2.397810 1.399493 7.891733 2.864977 2.453931 1.431945 0.000000 4.986083 5.736462 4.371861 1.477111 2.495112 3.805631 4.341064 0.000000 4.231517 3.769439 5.467026 1.416909 2.436725 2.833060 2.457703 2.550363 0.000000 7.515338 8.170779 2.509086 3.944507 5.028764 6.347181 6.772728 2.543319 4.603074 0.000000 3.696447 2.495685 6.793639 2.459595 2.810115 2.451543 1.413773 3.835280 1.410750 6.009719 0.000000 6.270469 6.701432 3.050636 2.548047 3.791676 5.014184 5.308986 1.364133 3.092065 1.511718 4.499584 0.000000 8.600107 9.048268 1.473336 4.964387 6.132925 7.387399 7.673494 3.696155 5.389742 1.547456 6.776064 2.548135 0.000000 1.462876 4.114528 9.509096 4.304379 2.877888 2.444034 3.734723 5.176653 5.121324 7.573860 4.894921 6.534623 8.730660 0.000000 4.115532 1.463798 9.588524 5.149413 4.895676 3.736893 2.442315 6.608040 4.290961 8.882758 2.880410 7.374940 9.631003 5.577867 0.000000 2.760254 4.571414 7.021140 2.174023 1.095384 2.171549 3.448064 2.674616 3.425359 5.025856 3.905474 4.037527 6.208979 2.548064 5.864940 0.000000 7.392321 8.396403 3.448770 4.142546 4.971995 6.360925 7.003682 2.667350 5.074700 1.108345 6.438597 2.160770 2.178371 7.241237 9.257276 4.732275 0.000000 8.072591 8.684938 2.738025 4.535224 5.615287 6.908617 7.300931 3.202627 5.119899 1.113711 6.506616 2.166838 2.165372 8.130135 9.359354 5.612627 1.779529 0.000000 5.003842 6.234837 4.944515 2.184902 2.636255 4.044417 4.883056 1.102087 3.490281 2.738414 4.644244 2.113158 3.984854 4.875684 7.267592 2.342835 2.397729 3.395623 0.000000 5.325289 4.654648 4.688868 2.182750 3.437286 3.927518 3.439055 2.798257 1.094631 4.276515 2.164214 2.821539 4.863730 6.196766 4.926618 4.339953 4.957616 4.733586 3.874752 0.000000 4.572513 2.769474 7.108041 3.442357 3.904203 3.447114 2.176737 4.713298 2.165919 6.668312 1.094156 5.167138 7.296850 5.865614 2.556752 4.999531 7.218802 7.118347 5.609555 2.473737 0.000000 6.608531 6.598491 2.735239 2.830885 4.230067 5.260022 5.255667 2.143776 2.834465 2.214375 4.206743 1.099065 2.795325 7.087024 7.062213 4.709489 3.112981 2.648263 3.101514 2.198655 4.667201 0.000000 8.323893 8.759100 2.047714 4.826958 5.936355 7.137945 7.416249 3.688793 5.236883 2.192928 6.560629 2.765842 1.102178 8.472039 9.343888 6.031868 2.583896 3.090082 3.974241 4.772214 7.083832 3.009411 0.000000 9.467854 10.074132 2.134925 5.920597 7.004294 8.311069 8.689883 4.564422 6.449685 2.192487 7.843965 3.499073 1.111311 9.475736 10.704911 6.954206 2.460374 2.529815 4.654733 5.957818 8.393761 3.851662 1.799397 0.000000 2.133983 4.643481 9.291955 4.222441 2.866764 2.770345 4.104864 4.921723 5.171114 7.206183 5.122957 6.258469 8.487536 1.108095 6.083325 2.346012 6.838842 7.640927 4.528670 6.204345 6.131715 6.878621 8.361495 9.180261 0.000000 2.044936 4.510157 10.605090 5.373777 3.950308 3.320784 4.442567 6.276482 6.104261 8.666274 5.722365 7.634007 9.820354 1.099885 5.934451 3.641938 8.307527 9.213831 5.957574 7.192398 6.617367 8.172894 9.542075 10.553910 1.805204 0.000000 2.133907 4.642239 9.149244 4.220595 2.864813 2.769094 4.103405 4.921037 5.168229 7.216270 5.120314 6.274158 8.270238 1.108088 6.080466 2.345467 6.795988 7.883215 4.510166 6.198805 6.127830 6.904557 7.916025 8.969298 1.809557 1.805240 0.000000 4.513113 2.045197 10.683123 6.133209 5.723613 4.446476 3.318864 7.605275 5.359245 9.932540 3.952952 8.429661 10.701326 5.935805 1.099785 6.616521 10.265608 10.411309 8.200765 6.023904 3.650473 8.149471 10.394364 11.769001 6.510009 6.098408 6.507710 0.000000 4.643776 2.134224 9.381889 5.194872 5.121919 4.104991 2.767274 6.601781 4.210149 8.754714 2.865917 7.250123 9.538617 6.082670 1.107882 6.129452 9.217652 9.113289 7.339742 4.713178 2.352143 6.845902 9.365493 10.617550 6.413782 6.508905 6.660711 1.805440 0.000000 4.640323 2.134170 9.244280 5.194482 5.119771 4.102858 2.767395 6.602005 4.210685 8.764462 2.867274 7.265645 9.348041 6.078081 1.107891 6.126915 9.186212 9.318957 7.327705 4.711394 2.353231 6.875454 8.972227 10.437476 6.659784 6.503571 6.405661 1.805320 1.809501 0.000000 9.599348 9.644518 0.991076 5.817265 7.148708 8.285668 8.316532 4.744778 5.876503 2.704174 7.206892 3.383849 2.020582 9.917997 10.004305 7.411791 3.673441 2.511442 5.293585 5.080442 7.506208 3.065607 2.878038 2.404301 9.603936 11.017298 9.632504 11.102217 9.702988 9.734979 0.000000 C12H16O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.12659999999994 AuxInfo=1/0/N:15,14,12,10,8,9,11,13,5,4,7,6,3,2,1/CRV:3.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3/rA:31OOOC3C3C3C3C3C3CC3C3CCCHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s2s6;s4;s4;;s7s9;s8s10;s3s10;s1;s2;s5;s10;s10;s8;s9;s11;s12;s13;s13;s14;s14;s14;s15;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1006723 0.2247817 0.1893004 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 38038 LenC2= 6559 LenP2D= 21372. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 4.41D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 174 175 175 175 176 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -691.351391779779 -691.410805270476 -0.059413490697 -691.558939340819 -0.148134070343 -691.574884955942 -0.015945615123 -691.593051231623 -0.018166275682 -691.595362183007 -0.002310951383 -691.595417777505 -0.000055594498 -691.595433009686 -0.000015232181 -691.595434892519 -0.000001882833 -691.595542599439 -0.000107706920 -691.595542681282 -0.000000081843 -691.595542753238 -0.000000071956 -691.595542800710 -0.000000047472 -691.595542809377 -0.000000008667 -691.595542809917 -0.000000000540 -691.595542809904 0.000000000013 -691.595542809936 -0.000000000032 -691.595542810 17 6.882107423166e+02 -3.469419559796e+03 1.162093354771e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854155. IVT= 120472 IEndB= 120472 NGot= 402653184 MDV= 263863182 LenX= 263863182 LenY= 263829617 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141742832. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 7.35D-15 1.04D-09 XBig12= 6.31D+02 1.75D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 7.35D-15 1.04D-09 XBig12= 2.48D+02 2.47D+00. 93 vectors produced by pass 2 Test12= 7.35D-15 1.04D-09 XBig12= 1.08D+00 1.39D-01. 93 vectors produced by pass 3 Test12= 7.35D-15 1.04D-09 XBig12= 5.76D-04 2.69D-03. 55 vectors produced by pass 4 Test12= 7.35D-15 1.04D-09 XBig12= 3.01D-08 2.65D-05. 5 vectors produced by pass 5 Test12= 7.35D-15 1.04D-09 XBig12= 2.00D-12 2.05D-07. 2 vectors produced by pass 6 Test12= 7.35D-15 1.04D-09 XBig12= 7.01D-16 2.56D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 434 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 244.620 -6.458 153.073 8.379 2.074 81.031 442.353 0.109 278.808 23.793 5.479 125.539 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1342S Wed Jul 5 07:57:47 2017 -18.78688 -18.78555 -18.75754 -9.95838 -9.95801 -9.94617 -9.94586 -9.94348 -9.90758 -9.90376 -9.90214 -9.89965 -9.89791 -9.89554 -9.89519 -0.97151 -0.95481 -0.92295 -0.77308 -0.72543 -0.69416 -0.67752 -0.65300 -0.63684 -0.61444 -0.56961 -0.54423 -0.53266 -0.49531 -0.47688 -0.44875 -0.44697 -0.42880 -0.41825 -0.41214 -0.40317 -0.39982 -0.39932 -0.38260 -0.37925 -0.36249 -0.35036 -0.34281 -0.34039 -0.32369 -0.31630 -0.30107 -0.28874 -0.28050 -0.27194 -0.27059 -0.26662 -0.23067 -0.21748 -0.19906 -0.16505 -0.05121 -0.02342 0.02804 0.03269 0.04433 0.06544 0.08676 0.09421 0.09603 0.10605 0.11123 0.11762 0.12262 0.13365 0.13933 0.15024 0.15806 0.16560 0.17232 0.17309 0.17634 0.18237 0.18726 0.19512 0.20709 0.21127 0.22409 0.23257 0.24114 0.24349 0.25816 0.26736 0.27013 0.28080 0.28240 0.29684 0.30065 0.30619 0.31202 0.31804 0.32199 0.32959 0.33979 0.35114 0.35874 0.36306 0.37206 0.38437 0.39155 0.39546 0.40248 0.41204 0.41908 0.43054 0.43790 0.44233 0.45543 0.46468 0.49237 0.50259 0.51241 0.52556 0.55085 0.56229 0.57985 0.60400 0.61846 0.65527 0.65823 0.67194 0.70555 0.71403 0.74297 0.74533 0.77454 0.79919 0.83695 0.84367 0.84981 0.86347 0.86605 0.89217 0.90810 0.93640 0.96183 0.97966 0.99214 1.00470 1.02534 1.04749 1.05120 1.05588 1.06265 1.08245 1.08393 1.09989 1.10293 1.12777 1.14875 1.15632 1.19575 1.23402 1.29152 1.32186 1.33860 1.38557 1.44003 1.48695 1.62126 1.78659 1.80558 22.28348 22.48007 22.51546 22.51910 22.52978 22.57315 22.60151 22.65288 22.68175 22.73965 22.76057 22.80151 41.47153 41.56000 41.57102 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.243969 -0.234925 -0.438588 0.567434 -0.547577 0.205789 0.193538 -0.364563 -0.450633 -0.518300 -0.336926 -0.127815 -0.318037 -0.537749 -0.539073 0.240539 0.206767 0.203096 0.217252 0.226445 0.239597 0.236868 0.225302 0.196162 0.218531 0.245967 0.218717 0.245897 0.219170 0.219767 0.331315 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O C C C C C C C C C C C C -0.243969 -0.234925 -0.107272 0.567434 -0.307038 0.205789 0.193538 -0.147311 -0.224187 -0.108437 -0.097329 0.109053 0.103427 0.145466 0.145761 0.00000 -3.61464733e-01 5.00453786e-01 -4.75248595e-01 2.44619797e+02 -6.45761968e+00 1.53072989e+02 8.37858878e+00 2.07408162e+00 8.10306806e+01 -5.7029 -0.0003 -0.0001 0.0006 2.7339 6.2049 23.1372 53.7607 65.7328 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.0763 53.7527 65.7289 88.8435 97.8024 111.0980 128.1036 158.3567 176.5701 217.0451 242.6939 247.3434 262.1298 288.6327 315.0576 339.9369 364.3572 384.7248 391.8983 462.0569 478.0448 506.8683 578.7353 595.7817 619.1055 732.0132 739.9522 742.8624 802.9599 822.9684 834.9347 878.0278 885.8108 919.1933 924.3081 983.7324 988.2629 989.5741 1002.5191 1042.1511 1107.0471 1112.4315 1112.7320 1125.1935 1130.2825 1147.1937 1157.9221 1189.5544 1212.7218 1227.0889 1264.7352 1276.4146 1297.1153 1310.4811 1315.7470 1344.6238 1373.1852 1394.2317 1413.6693 1437.5732 1442.5185 1447.4453 1467.1338 1467.7470 1470.6463 1471.7563 1473.2632 1511.7284 1583.5103 1608.5093 1665.2473 2929.9003 2953.9239 2955.9598 2957.5519 3017.6414 3039.8581 3042.4936 3066.1722 3085.9502 3107.1196 3123.2877 3124.8530 3141.8050 3144.3190 3165.0794 3554.6021 4.6010 4.7385 3.7786 3.0593 2.3366 3.2777 3.9835 3.3562 3.5144 1.6433 1.5061 3.2033 1.5220 2.2650 1.5199 1.8540 3.4753 4.3792 3.4597 3.0895 6.1528 2.5109 4.7137 4.6846 3.4249 5.2482 4.2237 2.8020 1.4487 1.9531 1.8693 2.1682 2.2042 4.5275 1.4032 6.4504 1.2591 1.8265 3.5886 2.7249 1.9790 1.2614 1.2602 1.3795 2.2253 1.4247 1.4007 1.5725 1.2271 1.9540 3.0157 1.3339 1.5825 1.3894 1.3637 1.5419 1.2665 2.9416 2.9771 1.1846 1.3055 1.1355 1.0500 1.0502 1.0835 1.0842 1.0578 2.7314 7.0595 6.3517 6.1185 1.0655 1.0332 1.0345 1.0682 1.0922 1.1036 1.1037 1.0897 1.0961 1.0887 1.0988 1.0990 1.0872 1.0898 1.0954 1.0661 0.0014 0.0081 0.0096 0.0142 0.0132 0.0238 0.0385 0.0496 0.0646 0.0456 0.0523 0.1155 0.0616 0.1112 0.0889 0.1262 0.2718 0.3819 0.3131 0.3886 0.8284 0.3801 0.9302 0.9797 0.7734 1.6569 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