Gaussian 09 GINC-KIMIK2131 CBGUSER 000081273 EM64L-G09RevD.01 11-Jun-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 184.10459999999995 0 1 AuxInfo=1/0/N:13,14,8,11,12,6,7,5,9,10,3,4,1,2/E:(1,2)(4,5)(6,7)(9,10)(11,12)(13,14)/CRV:9.3,10.3,11.1,12.1/rA:32OOO1O1CCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s3s6;s2s4s7;s1;s2;s11;s12;s5;s6;s6;s7;s7;s8;s8;s8;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32022.inp" -scrdir="/scratch/" chk=000081273.chk nprocshared=8 mem=31GB #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 000081273 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 16 16 16 16 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 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 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 1.0078250 1.0078250 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 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 11 11 11 12 12 12 13 13 13 14 14 14 9 11 10 12 9 10 6 7 8 15 9 16 17 10 18 19 20 21 22 13 23 24 14 25 26 27 28 29 30 31 32 1.3661 1.4311 1.3662 1.4312 1.2234 1.2234 1.5408 1.5395 1.5336 1.0976 1.5143 1.0974 1.0948 1.5141 1.096 1.0973 1.0956 1.0936 1.0956 1.5139 1.0957 1.0958 1.5138 1.0957 1.0957 1.0936 1.0949 1.095 1.0935 1.0949 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 9 10 6 6 6 7 7 8 5 5 5 9 9 16 5 5 5 10 10 18 5 5 5 20 20 21 1 1 3 2 2 4 1 1 1 13 13 23 2 2 2 14 14 25 11 11 11 27 27 28 12 12 12 30 30 31 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 11 12 7 8 15 8 15 15 9 16 17 16 17 17 10 18 19 18 19 19 20 21 22 21 22 22 3 6 6 4 7 7 13 23 24 23 24 24 14 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 115.5035 115.5059 110.8496 110.5758 108.8889 109.322 109.0077 108.138 113.0467 108.99 111.3803 108.5229 106.7901 107.9467 113.1056 110.4932 109.1173 107.2901 108.7995 107.8867 111.215 112.135 110.4826 108.0279 107.7844 106.9968 125.8308 109.0114 125.1361 125.839 108.9627 125.182 109.0116 109.4749 109.4569 109.7434 109.7421 109.3977 109.0114 109.4737 109.4545 109.7472 109.7442 109.3956 110.9573 110.6047 110.601 108.852 108.8448 106.8671 110.9583 110.6009 110.6026 108.8479 108.8422 106.875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D63 D64 D65 D66 D67 11 11 9 9 9 12 12 10 10 10 7 7 7 8 8 8 15 15 15 6 6 6 8 8 8 15 15 15 6 6 6 7 7 7 15 15 15 5 5 16 16 17 17 5 5 18 18 19 19 1 1 1 23 23 23 24 24 24 2 2 2 25 25 25 26 26 26 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 11 11 11 10 10 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 3 6 13 23 24 4 7 14 25 26 9 16 17 9 16 17 9 16 17 10 18 19 10 18 19 10 18 19 20 21 22 20 21 22 20 21 22 1 3 1 3 1 3 2 4 2 4 2 4 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 0.0081 178.3798 179.9946 -59.9509 59.9525 -0.0236 178.5672 -179.9916 -59.9333 59.9654 -179.8142 -59.0493 59.9421 -58.4043 62.3606 -178.648 60.2739 -178.9612 -59.9698 -60.4522 179.2547 60.7928 177.4032 57.1101 -61.3518 59.3887 -60.9044 -179.3663 -57.4627 63.6211 -177.116 64.8461 -174.0701 -54.8072 -176.5963 -55.5125 63.7504 153.5015 -28.1127 32.4716 -149.1427 -83.666 94.7197 150.3055 -31.0922 -87.591 91.0113 28.8812 -152.5165 -179.9944 -59.0864 59.1092 60.117 -178.975 -60.7794 -60.1286 60.7794 178.975 -179.993 -59.0921 59.112 60.1177 -178.9814 -60.7773 -60.1291 60.7719 178.976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 164 192 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 32 32 32 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= 7260 NPrTT= 36394 LenC2= 6423 LenP2D= 20726. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 3.15D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00100 0.00314 0.00421 0.00467 0.00583 0.00584 0.01268 0.01364 0.02140 0.02143 0.03199 0.03490 0.03831 0.03964 0.04349 0.04811 0.04943 0.05157 0.05295 0.05445 0.05490 0.05521 0.05559 0.05577 0.05606 0.05685 0.05731 0.05808 0.05814 0.09416 0.09496 0.10533 0.11338 0.13025 0.13191 0.13572 0.13584 0.15860 0.15978 0.15993 0.16000 0.16000 0.16003 0.16029 0.16052 0.16301 0.17113 0.17738 0.20498 0.21920 0.23086 0.23818 0.24279 0.24849 0.24995 0.25242 0.26056 0.26371 0.28891 0.29521 0.29885 0.30303 0.30975 0.31138 0.31976 0.33820 0.33955 0.33993 0.34097 0.34141 0.34154 0.34159 0.34179 0.34197 0.34213 0.34237 0.34245 0.34251 0.34394 0.34408 0.34465 0.34630 0.35633 0.36955 0.40835 0.50415 0.51788 0.90985 0.93879 RFO step: Lambda=-3.29068925D-08. 1 2 3 0.00166844 0.00000106 0.00000000 0.00000055 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 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 D63 D64 D65 D66 D67 2.64497 2.82704 2.64080 2.82944 2.36867 2.36975 2.92500 2.92339 2.92253 2.09111 2.86999 2.09065 2.09286 2.87639 2.09221 2.09550 2.09316 2.08467 2.08982 2.88233 2.08852 2.08852 2.88181 2.08808 2.08850 2.08890 2.08528 2.08516 2.08875 2.08513 2.08508 2.02451 2.02771 1.93407 1.94789 1.87534 1.91395 1.89710 1.89403 1.97612 1.94528 1.90658 1.89765 1.86510 1.86839 2.00383 1.92105 1.93293 1.87305 1.88578 1.83899 1.93953 1.93104 1.93786 1.89217 1.88211 1.87904 2.14116 1.92847 2.21329 2.14121 1.92315 2.21880 1.86343 1.89109 1.89021 1.96524 1.96595 1.88534 1.86325 1.89002 1.88957 1.96640 1.96571 1.88617 1.91711 1.93616 1.93550 1.89145 1.89134 1.89107 1.91621 1.93665 1.93627 1.89109 1.89107 1.89130 -0.02977 3.08903 -3.13389 -1.01296 1.02801 0.00497 3.14059 -3.12867 -1.00705 1.03397 3.01354 -1.12361 0.93745 -1.13113 1.01490 3.07596 0.94329 3.08932 -1.13281 -1.15559 3.01227 0.98578 2.96947 0.85413 -1.17236 0.90144 -1.21389 3.04281 -1.06871 1.03427 3.11963 1.08130 -3.09891 -1.01355 -3.13197 -1.02899 1.05637 2.81180 -0.35375 0.63965 -2.52590 -1.37152 1.74611 -3.08036 0.05494 -0.93898 2.19632 1.03629 -2.11160 -3.14116 -1.05046 1.05187 1.06877 -3.12372 -1.02139 -1.06858 1.02212 3.12446 -3.13941 -1.04942 1.05405 1.07127 -3.12192 -1.01845 -1.06785 1.02214 3.12561 -0.00005 0.00001 -0.00006 0.00001 0.00006 0.00004 0.00000 -0.00002 0.00001 0.00001 0.00002 0.00000 0.00000 0.00005 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00004 -0.00005 0.00004 0.00004 0.00003 0.00000 -0.00002 0.00001 0.00001 0.00003 0.00000 0.00000 0.00013 -0.00002 0.00008 0.00002 0.00002 0.00001 0.00003 0.00001 0.00002 0.00003 0.00002 0.00002 0.00002 0.00001 0.00001 0.00002 0.00002 0.00001 0.00003 0.00004 -0.00012 0.00007 0.00000 0.00007 0.00003 -0.00005 0.00000 0.00001 -0.00012 -0.00004 0.00000 0.00016 0.00002 0.00030 -0.00001 -0.00009 -0.00014 -0.00008 -0.00005 -0.00005 -0.00001 -0.00001 0.00002 0.00010 0.00001 0.00000 -0.00002 0.00002 -0.00007 0.00004 -0.00002 -0.00003 0.00000 0.00003 0.00002 0.00000 -0.00002 -0.00009 0.00007 0.00002 0.00003 -0.00002 -0.00004 -0.00001 0.00000 0.00001 0.00002 0.00002 -0.00003 -0.00003 0.00002 0.00001 0.00002 0.00002 0.00004 -0.00002 -0.00011 -0.00011 -0.00013 0.00001 0.00019 -0.00011 -0.00014 -0.00017 0.00034 0.00030 0.00043 0.00040 0.00036 0.00049 0.00038 0.00033 0.00046 -0.00011 -0.00023 -0.00030 -0.00017 -0.00029 -0.00036 -0.00016 -0.00028 -0.00035 0.00031 0.00024 0.00033 0.00026 0.00018 0.00027 0.00030 0.00023 0.00031 -0.00067 -0.00073 -0.00066 -0.00072 -0.00082 -0.00088 0.00190 0.00210 0.00223 0.00242 0.00202 0.00221 -0.00006 -0.00008 -0.00007 -0.00003 -0.00004 -0.00003 -0.00006 -0.00008 -0.00006 -0.00009 -0.00012 -0.00011 0.00002 -0.00002 0.00000 0.00000 -0.00003 -0.00001 -0.00010 0.00000 -0.00011 0.00000 0.00003 0.00001 0.00000 -0.00007 0.00002 0.00002 0.00004 -0.00001 -0.00002 0.00010 0.00001 -0.00002 0.00001 -0.00003 -0.00004 -0.00002 0.00001 -0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00005 -0.00005 -0.00003 0.00004 0.00000 0.00008 -0.00005 0.00000 -0.00009 0.00007 0.00002 0.00005 0.00000 0.00000 0.00002 -0.00004 0.00000 0.00003 0.00011 -0.00007 -0.00005 0.00000 -0.00002 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0.00002 0.00002 0.00001 0.00001 0.00003 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00002 0.00004 -0.00017 0.00002 -0.00002 0.00011 0.00003 0.00003 -0.00005 0.00002 -0.00021 0.00003 0.00002 0.00020 0.00002 0.00030 0.00000 -0.00013 -0.00015 -0.00005 0.00006 -0.00012 -0.00006 -0.00001 -0.00001 0.00014 -0.00002 0.00007 -0.00006 0.00002 -0.00006 0.00004 -0.00002 0.00002 -0.00003 0.00003 0.00000 -0.00001 -0.00004 0.00003 -0.00005 0.00005 0.00001 -0.00001 -0.00005 -0.00001 -0.00003 0.00002 0.00003 0.00004 -0.00006 0.00002 -0.00003 0.00001 0.00004 0.00004 -0.00005 -0.00025 -0.00023 -0.00019 -0.00020 0.00021 0.00046 -0.00081 -0.00076 -0.00077 0.00025 0.00027 0.00040 0.00029 0.00031 0.00044 0.00033 0.00035 0.00048 -0.00056 -0.00062 -0.00074 -0.00055 -0.00062 -0.00073 -0.00066 -0.00073 -0.00084 0.00056 0.00051 0.00057 0.00044 0.00039 0.00045 0.00055 0.00050 0.00056 -0.00075 -0.00096 -0.00076 -0.00097 -0.00102 -0.00123 0.00239 0.00265 0.00269 0.00294 0.00249 0.00275 -0.00016 -0.00017 -0.00015 -0.00020 -0.00021 -0.00018 -0.00021 -0.00022 -0.00020 -0.00005 -0.00007 -0.00003 -0.00009 -0.00012 -0.00008 -0.00013 -0.00015 -0.00011 2.64484 2.82708 2.64064 2.82948 2.36874 2.36979 2.92499 2.92330 2.92256 2.09114 2.87005 2.09064 2.09284 2.87662 2.09220 2.09555 2.09319 2.08466 2.08980 2.88235 2.08854 2.08852 2.88182 2.08811 2.08850 2.08892 2.08529 2.08516 2.08876 2.08515 2.08507 2.02453 2.02775 1.93391 1.94792 1.87532 1.91406 1.89712 1.89405 1.97607 1.94529 1.90637 1.89769 1.86512 1.86860 2.00384 1.92135 1.93294 1.87291 1.88563 1.83894 1.93959 1.93092 1.93780 1.89216 1.88211 1.87918 2.14114 1.92855 2.21324 2.14123 1.92310 2.21885 1.86341 1.89111 1.89018 1.96527 1.96595 1.88534 1.86321 1.89006 1.88953 1.96645 1.96572 1.88616 1.91706 1.93615 1.93547 1.89147 1.89137 1.89112 1.91615 1.93667 1.93624 1.89110 1.89111 1.89134 -0.02981 3.08879 -3.13412 -1.01315 1.02781 0.00518 3.14105 -3.12948 -1.00781 1.03320 3.01379 -1.12334 0.93785 -1.13083 1.01522 3.07641 0.94361 3.08966 -1.13233 -1.15615 3.01164 0.98504 2.96891 0.85352 -1.17309 0.90078 -1.21462 3.04196 -1.06815 1.03477 3.12020 1.08174 -3.09852 -1.01310 -3.13141 -1.02849 1.05693 2.81105 -0.35471 0.63889 -2.52687 -1.37255 1.74487 -3.07796 0.05759 -0.93629 2.19926 1.03878 -2.10885 -3.14132 -1.05063 1.05172 1.06857 -3.12392 -1.02157 -1.06879 1.02191 3.12426 -3.13946 -1.04949 1.05402 1.07118 -3.12203 -1.01853 -1.06798 1.02199 3.12550 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000011 0.005324 0.001668 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.644236e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 11 11 11 12 12 12 13 13 13 14 14 14 9 11 10 12 9 10 6 7 8 15 9 16 17 10 18 19 20 21 22 13 23 24 14 25 26 27 28 29 30 31 32 1.3997 1.496 1.3975 1.4973 1.2534 1.254 1.5478 1.547 1.5465 1.1066 1.5187 1.1063 1.1075 1.5221 1.1071 1.1089 1.1077 1.1032 1.1059 1.5253 1.1052 1.1052 1.525 1.105 1.1052 1.1054 1.1035 1.1034 1.1053 1.1034 1.1034 -DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 9 10 6 6 6 7 7 8 5 5 5 9 9 16 5 5 5 10 10 18 5 5 5 20 20 21 1 1 3 2 2 4 1 1 1 13 13 23 2 2 2 14 14 25 11 11 11 27 27 28 12 12 12 30 30 31 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 11 12 7 8 15 8 15 15 9 16 17 16 17 17 10 18 19 18 19 19 20 21 22 21 22 22 3 6 6 4 7 7 13 23 24 23 24 24 14 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 115.9958 116.1794 110.8143 111.606 107.4489 109.6613 108.6956 108.5196 113.2232 111.4562 109.2388 108.7275 106.8625 107.051 114.8109 110.0679 110.7489 107.3177 108.047 105.3665 111.1268 110.6404 111.0311 108.4135 107.8372 107.6609 122.6797 110.4934 126.8122 122.6823 110.1885 127.1281 106.7665 108.3513 108.301 112.5999 112.6408 108.0222 106.7564 108.2903 108.2646 112.6665 112.6267 108.0694 109.8422 110.9336 110.8962 108.372 108.3658 108.3506 109.7909 110.9619 110.9402 108.3516 108.3504 108.3637 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D62 D63 D64 D65 D66 11 11 9 9 9 12 12 10 10 10 7 7 7 8 8 8 15 15 15 6 6 6 8 8 8 15 15 15 6 6 6 7 7 7 15 15 15 5 5 16 16 17 17 5 5 18 18 19 19 1 1 1 23 23 23 24 24 24 2 2 2 25 25 25 26 26 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 9 9 11 11 11 10 10 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 3 6 13 23 24 4 7 14 25 26 9 16 17 9 16 17 9 16 17 10 18 19 10 18 19 10 18 19 20 21 22 20 21 22 20 21 22 1 3 1 3 1 3 2 4 2 4 2 4 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 -1.7055 176.9885 -179.5587 -58.0384 58.9004 0.2845 179.9427 -179.2597 -57.6999 59.2422 172.6632 -64.3783 53.7117 -64.8088 58.1497 176.2397 54.0464 177.0049 -64.9051 -66.2103 172.5901 56.4808 170.1379 48.9383 -67.171 51.649 -69.5506 174.3401 -61.2325 59.2591 178.7417 61.9537 -177.5547 -58.0721 -179.4485 -58.9569 60.5257 161.1045 -20.2686 36.6495 -144.7235 -78.5825 100.0445 -176.4914 3.1477 -53.7994 125.8398 59.3751 -120.9857 -179.9755 -60.1871 60.2676 61.2357 -178.9759 -58.5212 -61.2249 58.5634 179.0182 -179.875 -60.1271 60.3926 61.3794 -178.8727 -58.353 -61.1835 58.5643 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.10459999999995 AuxInfo=1/0/N:13,14,8,11,12,6,7,5,9,10,3,4,1,2/E:(1,2)(4,5)(6,7)(9,10)(11,12)(13,14)/CRV:9.3,10.3,11.1,12.1/rA:32OOO1O1CCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s3s6;s2s4s7;s1;s2;s11;s12;s5;s6;s6;s7;s7;s8;s8;s8;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.150263 0.000000 2.306413 6.181678 0.000000 5.375169 2.306581 4.798530 0.000000 3.677275 3.663078 2.910324 2.924092 0.000000 2.346691 3.989998 2.433516 3.259151 1.540795 0.000000 4.844341 2.345922 4.411661 2.433896 1.539545 2.536298 0.000000 4.008424 4.814345 3.178985 4.399380 1.533602 2.527231 2.506904 0.000000 1.366092 5.478488 1.223378 4.426048 2.548305 1.514269 3.900223 3.008220 0.000000 5.315245 1.366168 4.990639 1.223396 2.548002 3.037893 1.514124 3.877699 4.442647 0.000000 1.431108 7.551643 2.715041 6.601610 4.871440 3.680144 6.166873 5.006612 2.365970 6.656157 0.000000 7.013366 1.431156 7.107879 2.715353 4.859949 4.999092 3.679660 6.140078 6.414427 2.366106 8.377614 0.000000 2.398201 8.348203 4.204562 7.653436 6.056234 4.727626 7.198974 6.177462 3.662068 7.629071 1.513863 9.103822 0.000000 8.058364 2.398207 8.395142 4.204823 6.037183 6.139837 4.726806 7.167082 7.598724 3.662157 9.452615 1.513828 10.030570 0.000000 4.095342 4.088584 2.738879 2.735082 1.097632 2.161912 2.162348 2.145879 2.789244 2.784024 5.125489 5.118399 6.449118 6.441236 0.000000 2.410330 4.000136 3.234251 3.885503 2.163044 1.097399 2.755581 2.773848 2.133805 3.374113 3.820171 5.073483 4.585770 5.995841 3.063869 0.000000 2.765134 3.635373 2.948916 2.657479 2.191441 1.094759 2.798090 3.488834 2.109324 2.706876 4.058072 4.383739 5.015090 5.603504 2.515195 1.772894 0.000000 5.762470 2.804738 5.032517 2.933881 2.180111 3.491791 1.096001 2.728193 4.717183 2.116652 7.021081 4.092341 8.125291 5.063743 2.509305 3.757550 3.807145 0.000000 4.877827 2.396219 4.896441 3.246572 2.163523 2.771396 1.097311 2.742476 4.180934 2.137171 6.251005 3.810409 7.107679 4.567298 3.065148 2.536409 3.141969 1.773152 0.000000 4.007999 4.909480 3.780552 4.945148 2.183611 2.765450 2.800593 1.095554 3.329514 4.221570 5.054738 6.287433 6.017702 7.135780 3.069010 2.561464 3.784829 3.131248 2.585107 0.000000 3.717403 5.759858 2.573031 5.047118 2.193606 2.827474 3.477378 1.093643 2.716739 4.719880 4.449121 7.025994 5.711151 8.124717 2.479863 3.201448 3.824137 3.720574 3.774321 1.771412 0.000000 5.090512 5.018899 4.026854 4.680414 2.174399 3.483570 2.707871 1.095553 4.027371 4.125201 6.046808 6.363122 7.248834 7.354452 2.509167 3.759056 4.335159 2.468277 3.038284 1.770216 1.759764 0.000000 2.072253 7.808793 2.689280 6.572121 5.175533 4.018348 6.505287 5.497359 2.645398 6.825812 1.095711 8.516735 2.147801 9.687325 5.216104 4.393838 4.187551 7.343526 6.744849 5.728996 4.905283 6.490404 0.000000 2.072088 8.007357 2.689187 7.064020 4.968117 4.036067 6.359407 4.784496 2.645170 7.055126 1.095790 8.956395 2.147843 10.043650 5.204387 4.184879 4.630003 7.099669 6.450000 4.836086 4.050754 5.757592 1.788541 0.000000 7.624973 2.072276 7.418214 2.689538 5.181161 5.521690 4.019019 6.481357 6.880070 2.645381 8.948649 1.095708 9.790589 2.147816 5.232118 5.768432 4.893726 4.214731 4.378602 6.778975 7.343166 6.574970 8.997063 9.491011 0.000000 6.564040 2.072049 6.822424 2.689462 4.947579 4.775635 4.034740 6.336694 6.084476 2.645328 7.876237 1.095724 8.526861 2.147789 5.174850 4.881777 3.980958 4.653798 4.190473 6.496541 7.118868 6.719289 7.943799 8.558981 1.788462 0.000000 3.355574 9.401102 4.833328 8.597546 6.970331 5.701867 8.187866 7.011344 4.505170 8.634012 2.161482 10.145150 1.093589 11.099507 7.281802 5.629627 5.991814 9.081003 8.137368 6.893146 6.428554 8.053887 2.496668 2.496761 10.802333 9.547422 0.000000 2.655443 8.319752 4.631300 7.904549 6.101599 4.827189 7.149264 6.055537 3.948917 7.709483 2.158095 9.162474 1.094947 9.974802 6.654444 4.455401 5.253417 8.062317 6.903332 5.708457 5.660458 7.119192 3.062275 2.496400 9.921063 8.662146 1.780079 0.000000 2.655596 8.132011 4.631350 7.475641 6.268849 4.812627 7.277183 6.624010 3.949070 7.503703 2.158103 8.740467 1.095021 9.621972 6.663445 4.649036 4.874593 8.274322 7.175088 6.470222 6.290235 7.714236 2.496363 3.062364 9.457609 8.065273 1.780058 1.758908 0.000000 8.819607 3.355506 9.173393 4.833577 6.953056 6.981303 5.701083 8.157678 8.392685 4.505201 10.180556 2.161388 10.718636 1.093489 7.273789 6.886982 6.333250 6.036625 5.613814 8.168512 9.084394 8.357856 10.343331 10.836320 2.496659 2.496694 11.771374 10.718354 10.228127 0.000000 7.728006 2.655416 8.348601 4.631469 6.068680 5.988220 4.825424 7.115663 7.433829 3.949018 9.124007 2.158004 9.562905 1.094931 6.628929 5.661379 5.509302 5.304878 4.442730 6.931648 8.066022 7.408167 9.447855 9.735700 3.062233 2.496253 10.643555 9.422987 9.130291 1.779938 0.000000 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1.788497 0.000000 7.785813 2.121606 7.277401 2.680041 5.178632 5.693324 4.106755 6.478213 6.882989 2.705880 9.043137 1.104965 9.977424 2.201199 5.020561 6.193308 5.020593 4.238059 4.622493 6.908173 7.291506 6.487975 8.889480 9.561030 0.000000 7.238974 2.121440 7.284352 2.704046 5.219562 5.321094 4.113448 6.576073 6.610071 2.716707 8.571638 1.105188 9.273543 2.200880 5.359399 5.570681 4.526981 4.586692 4.260417 6.780062 7.407619 6.830445 8.532391 9.214313 1.788837 0.000000 3.398536 10.023376 4.880928 8.294462 7.103086 5.796192 8.337588 7.317388 4.589392 8.759791 2.166316 10.776388 1.105400 12.138210 7.295997 5.762028 6.033640 9.240370 8.373370 7.372941 6.673263 8.347319 2.551017 2.551548 10.932968 10.281128 0.000000 2.678371 9.082640 4.658888 7.667644 6.254737 4.910911 7.351127 6.366173 4.007392 7.917172 2.178719 9.951389 1.103485 11.203804 6.701627 4.575865 5.278594 8.264538 7.189660 6.192201 5.871663 7.444493 3.114751 2.550486 10.264436 9.476727 1.791231 0.000000 2.678455 8.780279 4.663595 7.095016 6.357418 4.880674 7.374054 6.868589 4.002943 7.599713 2.178197 9.413905 1.103418 10.746677 6.637557 4.773508 4.877623 8.379696 7.337677 6.876892 6.468650 7.946710 2.549013 3.114704 9.641104 8.814455 1.791108 1.789383 0.000000 9.673578 3.398897 9.515450 4.883170 7.147371 7.582371 5.794166 8.305434 8.936036 4.589536 11.033703 2.165361 11.780937 1.105321 7.244689 7.795074 6.924608 5.835709 5.900083 8.479179 9.253755 8.283011 11.001683 11.604877 2.551719 2.550008 12.799498 11.935612 11.349340 0.000000 8.926642 2.678562 8.967408 4.669111 6.365814 6.790310 4.892281 7.356814 8.256675 4.007565 10.370736 2.178773 11.050823 1.103405 6.718428 6.789328 6.293250 4.952301 4.708818 7.329398 8.376306 7.376184 10.512778 10.884381 3.115075 2.550414 12.117735 11.052630 10.686416 1.790873 0.000000 9.377021 2.680441 8.963190 4.655832 6.334290 7.087463 4.888914 7.271921 8.478260 4.001677 10.765051 2.178476 11.649100 1.103374 6.452973 7.310821 6.658403 4.633854 5.041354 7.450780 8.276088 7.062817 10.805652 11.180982 2.549250 3.114736 12.676720 11.736597 11.378932 1.790834 1.789431 0.000000 1.3894466 0.2225029 0.2048217 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= 172 172 172 172 172 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 7260 NPrTT= 36394 LenC2= 6305 LenP2D= 20290. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 3.23D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 171 171 171 171 171 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -691.494550011753 -691.623589515014 -0.129039503261 -691.707699473038 -0.084109958024 -691.153159178214 0.554540294823 -691.851780522579 -0.698621344365 -691.895984469747 -0.044203947167 -691.897448094033 -0.001463624287 -691.897491585494 -0.000043491461 -691.897497813583 -0.000006228089 -691.897598545074 -0.000100731491 -691.897598067886 0.000000477188 -691.897598743249 -0.000000675363 -691.897598761325 -0.000000018077 -691.897598764884 -0.000000003558 -691.897598764963 -0.000000000079 -691.897598764960 0.000000000003 -691.897598764964 -0.000000000004 -691.897598765 17 6.895057603554e+02 -3.451818722283e+03 1.153445011007e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124200210. IVT= 114006 IEndB= 114006 NGot= 4160749568 MDV= 4039321887 LenX= 4039321887 LenY= 4039290470 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.99136963e-01 7.34263708e-01 9.60182121e-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 32 8 8 8 8 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 1 1 0.008371120 0.012309624 0.012181376 0.000814640 -0.002262331 0.018495023 -0.023137293 -0.026721924 -0.024926847 -0.000827190 0.009629565 -0.042522731 -0.001331846 -0.003161381 -0.002095585 0.000629165 -0.006297427 0.004932136 -0.007793670 0.006805976 -0.001163690 0.000621936 -0.003274875 0.000238652 0.040070255 0.011849513 0.016576786 -0.015331900 -0.023492719 0.035463067 -0.030547650 0.005883435 -0.005103114 0.022183905 0.019757034 -0.011530716 0.005744494 0.004856178 0.004961281 -0.000978399 -0.002733288 0.008536168 0.000105171 -0.000380102 -0.005668668 0.000024138 0.005162500 0.003949920 0.005134354 0.004440611 -0.004617614 0.002001657 -0.007093447 0.001261097 0.003179727 0.000229356 0.005458186 0.000036051 0.002854033 0.007503435 -0.005370070 -0.000119387 -0.003121291 0.003462013 -0.006064328 0.001139640 -0.000948458 -0.003887585 -0.007146093 -0.002256206 -0.007563918 -0.001839759 0.000103840 -0.002541505 -0.007800151 -0.004040595 0.002448495 -0.006589277 -0.006209386 -0.000254965 -0.001905884 -0.001176558 -0.000805243 0.006509321 0.001372793 0.005746192 -0.002897339 0.003662442 0.003809340 -0.003842344 -0.002408325 0.004914012 0.003797658 0.004839845 -0.004041440 0.001767356 0.042522731 0.011107473 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -691.910726450447 -691.910876040189 -0.000149589742 -691.910874184725 0.000001855464 -691.910876739848 -0.000002555122 -691.910966799084 -0.000090059237 -691.910966886644 -0.000000087560 -691.910966923816 -0.000000037171 -691.910966955036 -0.000000031220 -691.910966967431 -0.000000012396 -691.910966968050 -0.000000000619 -691.910966968077 -0.000000000027 -691.910966968 11 6.885928228372e+02 -3.414583215914e+03 1.135605219452e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124200210. IVT= 114006 IEndB= 114006 NGot= 4160749568 MDV= 4039321887 LenX= 4039321887 LenY= 4039290470 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= 15576 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 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 -18.804269 -18.796725 -18.761836 -18.752506 -10.028935 -10.020091 -9.957617 -9.951387 -9.914786 -9.910464 -9.903576 -9.897679 -9.892917 -9.881165 -1.006447 -0.997844 -0.929171 -0.920627 -0.748270 -0.711097 -0.700720 -0.662605 -0.635183 -0.581230 -0.570286 -0.528134 -0.504077 -0.489151 -0.453305 -0.444902 -0.435351 -0.433675 -0.412667 -0.405460 -0.400107 -0.389702 -0.368194 -0.363979 -0.359747 -0.352630 -0.348891 -0.341674 -0.339261 -0.332978 -0.316505 -0.313983 -0.305589 -0.299376 -0.292704 -0.290180 -0.287651 -0.256557 -0.248945 -0.227820 -0.218947 -0.046914 -0.037062 0.052323 0.060579 0.077000 0.087773 0.093058 0.104822 0.109380 0.114185 0.128687 0.131834 0.143540 0.149588 0.153489 0.159020 0.159946 0.163341 0.165193 0.167497 0.171308 0.184191 0.187326 0.189033 0.193139 0.198557 0.204560 0.215484 0.227383 0.228799 0.232868 0.249969 0.258490 0.265720 0.269626 0.271818 0.274189 0.283995 0.286675 0.290232 0.299404 0.304324 0.310576 0.329963 0.340350 0.347356 0.362774 0.374902 0.388236 0.415472 0.427883 0.433954 0.443369 0.448736 0.457947 0.467776 0.471367 0.505880 0.510397 0.526828 0.536829 0.554220 0.571776 0.656023 0.678556 0.695651 0.713462 0.763341 0.777116 0.789210 0.817823 0.827990 0.844010 0.858806 0.862944 0.871323 0.886080 0.893480 0.937528 0.943627 0.971602 0.984851 1.003769 1.022742 1.046841 1.058472 1.061553 1.064976 1.070979 1.078730 1.079686 1.087474 1.098516 1.134404 1.144638 1.156328 1.214949 1.245258 1.265917 1.272627 1.315011 1.388403 1.443146 1.650249 1.669237 1.742174 1.749776 22.378138 22.431949 22.489066 22.494878 22.553648 22.614423 22.619042 22.648777 22.663577 22.677036 41.506553 41.515671 41.548801 41.560569 29.115610 29.115695 29.117045 29.117032 15.957277 15.957280 15.959777 15.959798 15.955369 15.959571 15.955039 15.956601 15.956621 15.956726 2.485304 2.484502 2.813240 2.812937 1.408740 1.534815 1.518718 1.520000 1.449995 1.551208 1.569011 1.519499 1.725319 1.560527 1.289819 1.380182 1.247137 1.152577 1.257962 1.902858 1.600666 1.667569 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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 H 1S 2S 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 32 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 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 H 1S|2S|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|32 H 1S|2S 1.13243 0.85924 0.95307 0.89990 1.00599 1.18513 1.21770 0.19217 0.38670 0.43689 1.13242 0.85924 0.95224 0.90166 1.02751 1.17946 1.20325 0.20482 0.38980 0.41688 1.13253 0.85916 0.97560 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0.50590 0.25337 0.51035 0.29142 0.50960 0.23734 0.51121 0.27826 0.51301 0.25930 0.51320 0.26105 0.51295 0.25777 0.51320 0.25982 0.50742 0.28231 0.50889 0.26275 0.50876 0.26081 0.50722 0.28068 0.50875 0.26156 0.50871 0.26108 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 32 O O O O 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 H H -0.269232 -0.267289 -0.247421 -0.245688 -0.013853 -0.545470 -0.542665 -0.727702 0.242275 0.242036 -0.224730 -0.227052 -0.673675 -0.672178 0.245594 0.229900 0.291319 0.252504 0.240727 0.198232 0.253058 0.210534 0.227687 0.225758 0.229284 0.226983 0.210273 0.228365 0.230428 0.212105 0.229690 0.230203 0.00000 4.74659873e-01 4.29290830e-01 8.15806580e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2065 1.0911 2.0736 2.6355 -63.8128 -84.0859 -88.7051 -2.1565 -2.4694 -2.4028 15.0551 -5.2180 -9.8372 -2.1565 -2.4694 -2.4028 2.8253 -22.0564 -18.3074 17.7574 40.0003 -22.5490 3.8642 -6.0463 -6.5017 10.9454 -4976.0739 -839.3888 -333.0033 6.4554 -83.3007 -24.9647 59.2507 -35.6627 66.2922 -1060.2864 -1042.4226 -208.3378 -15.7082 -12.5099 -18.6594 0 -691.910967 9.661E-9 2.173E-5 11.1931208,-3.8794356,-7.3136852,-1.603336,-1.8359201,-1.7864192 C01 [X(C10H18O4)] 0.4746599 0.4292908 0.8158066 @ 0.000035275 -0.000037039 -0.000016856 -0.000055328 -0.000022233 -0.000020870 -0.000015547 -0.000034508 -0.000043347 -0.000016648 0.000022337 -0.000028072 0.000014203 -0.000013035 -0.000006671 0.000028033 0.000023968 0.000019606 -0.000076427 -0.000027726 0.000029296 -0.000009383 -0.000024900 -0.000003653 -0.000034432 0.000068152 0.000065952 0.000097613 0.000018472 0.000016128 -0.000005004 0.000008460 -0.000004881 0.000009417 0.000013717 -0.000000882 0.000001705 0.000012344 0.000015275 0.000004606 -0.000010162 0.000013310 -0.000000220 0.000006330 -0.000010953 -0.000002865 -0.000006272 0.000001757 0.000005443 -0.000011298 -0.000008572 0.000016684 0.000004274 -0.000002877 0.000009434 0.000002428 0.000002021 -0.000003396 -0.000004165 0.000009034 0.000001692 0.000013238 -0.000006316 0.000006964 0.000010545 0.000000599 -0.000002995 -0.000001083 -0.000004620 0.000001141 -0.000003856 0.000002703 0.000001616 0.000000327 -0.000012107 -0.000006144 -0.000004534 -0.000002622 -0.000002382 -0.000002511 -0.000001629 -0.000000593 -0.000004820 0.000005486 0.000003838 -0.000001244 0.000001379 -0.000002445 0.000003275 -0.000005738 0.000000888 0.000002764 0.000003201 -0.000004742 -0.000001247 -0.000005083 184.10459999999995 AuxInfo=1/0/N:13,14,8,11,12,6,7,5,9,10,3,4,1,2/E:(1,2)(4,5)(6,7)(9,10)(11,12)(13,14)/CRV:9.3,10.3,11.1,12.1/rA:32OOO1O1CCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s3s6;s2s4s7;s1;s2;s11;s12;s5;s6;s6;s7;s7;s8;s8;s8;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000081273 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C10H18O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.10459999999995 0 1 AuxInfo=1/0/N:13,14,8,11,12,6,7,5,9,10,3,4,1,2/E:(1,2)(4,5)(6,7)(9,10)(11,12)(13,14)/CRV:9.3,10.3,11.1,12.1/rA:32OOO1O1CCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s3s6;s2s4s7;s1;s2;s11;s12;s5;s6;s6;s7;s7;s8;s8;s8;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18762.inp" -scrdir="/scratch/" chk=000081273-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 000081273 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 16 16 16 16 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 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 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 1.0078250 1.0078250 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 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 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| 0.000258 0.000052 0.031254 0.007876 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.831777e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 898.4741936032 176 408 176 55 55 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 32 32 32 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 0 184.10459999999995 AuxInfo=1/0/N:13,14,8,11,12,6,7,5,9,10,3,4,1,2/E:(1,2)(4,5)(6,7)(9,10)(11,12)(13,14)/CRV:9.3,10.3,11.1,12.1/rA:32OOO1O1CCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s3s6;s2s4s7;s1;s2;s11;s12;s5;s6;s6;s7;s7;s8;s8;s8;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.702184 0.000000 2.329105 6.398637 0.000000 5.129701 2.327657 4.694583 0.000000 3.759081 3.796048 2.940643 2.956708 0.000000 2.398752 4.412481 2.481730 3.137814 1.547841 0.000000 4.939486 2.395387 4.437863 2.488706 1.546992 2.547689 0.000000 4.209520 4.912052 3.276158 4.467897 1.546536 2.559391 2.528815 0.000000 1.399661 5.824273 1.253447 4.227609 2.560513 1.518731 3.913165 3.112010 0.000000 5.431238 1.397452 5.019897 1.254017 2.585773 3.142241 1.522119 3.913757 4.482658 0.000000 1.496008 8.101107 2.747694 6.367261 4.999063 3.787536 6.308509 5.279287 2.456141 6.785808 0.000000 7.589079 1.497276 7.350539 2.750318 5.040075 5.461952 3.789343 6.293159 6.790012 2.457833 8.937575 0.000000 2.425067 8.995387 4.238098 7.350088 6.175792 4.806966 7.339588 6.458985 3.726911 7.761882 1.525266 9.768462 0.000000 8.922740 2.425699 8.732833 4.239671 6.219478 6.742235 4.803420 7.301161 8.143353 3.726595 10.317615 1.524991 11.102820 0.000000 4.087558 4.048162 2.697952 2.820316 1.106570 2.155803 2.171432 2.168738 2.734085 2.768415 5.138419 5.121783 6.455759 6.391948 0.000000 2.490138 4.663200 3.272941 3.808847 2.207382 1.106325 2.850380 2.815240 2.146956 3.592924 3.961686 5.773941 4.706476 6.919799 3.092523 0.000000 2.778677 4.013738 3.035605 2.405525 2.179918 1.107492 2.731001 3.510395 2.123413 2.740728 4.130481 4.819003 5.038778 6.188393 2.511887 1.780178 0.000000 5.860867 2.578231 5.068127 3.187341 2.189605 3.506262 1.107151 2.683609 4.738001 2.132113 7.167977 4.006574 8.272467 4.801254 2.573739 3.818157 3.782022 0.000000 5.025867 2.633583 4.976016 3.174040 2.199611 2.776865 1.108889 2.842002 4.236432 2.142959 6.471018 4.051503 7.326488 4.873266 3.098738 2.628922 3.023376 1.762409 0.000000 4.337977 5.114157 3.960408 4.972338 2.203071 2.834818 2.803005 1.107650 3.524456 4.273955 5.483131 6.551439 6.467183 7.439208 3.100632 2.639984 3.822421 3.018482 2.666076 0.000000 3.846360 5.869624 2.652460 5.095482 2.193519 2.809753 3.496366 1.103159 2.776890 4.752513 4.661543 7.186479 5.921305 8.281469 2.505862 3.152245 3.833427 3.711274 3.852447 1.793262 0.000000 5.276262 4.971605 4.071986 4.825770 2.200528 3.524716 2.769133 1.105887 4.103383 4.148186 6.290313 6.372991 7.521848 7.258757 2.523320 3.839942 4.356957 2.459763 3.205814 1.788939 1.783307 0.000000 2.121464 8.194543 2.693690 6.244741 5.223754 4.088565 6.544070 5.686721 2.706471 6.840369 1.105197 8.907626 2.200799 10.353086 5.141034 4.506834 4.238346 7.391683 6.861150 6.069623 5.064422 6.627983 0.000000 2.120813 8.517049 2.683817 6.887474 5.097425 4.123907 6.517540 5.067776 2.711926 7.190639 1.105195 9.473151 2.201302 10.826219 5.222306 4.296692 4.693494 7.260135 6.702217 5.280958 4.274835 6.015905 1.788497 0.000000 7.785813 2.121606 7.277401 2.680040 5.178632 5.693324 4.106756 6.478213 6.882989 2.705880 9.043137 1.104965 9.977423 2.201200 5.020561 6.193308 5.020593 4.238060 4.622493 6.908172 7.291505 6.487975 8.889480 9.561030 0.000000 7.238974 2.121440 7.284353 2.704046 5.219562 5.321095 4.113448 6.576073 6.610071 2.716706 8.571639 1.105188 9.273543 2.200879 5.359400 5.570681 4.526981 4.586692 4.260416 6.780062 7.407619 6.830445 8.532391 9.214313 1.788838 0.000000 3.398537 10.023377 4.880928 8.294463 7.103087 5.796192 8.337588 7.317389 4.589393 8.759792 2.166316 10.776388 1.105401 12.138211 7.295997 5.762028 6.033640 9.240370 8.373370 7.372942 6.673264 8.347319 2.551016 2.551548 10.932969 10.281129 0.000000 2.678370 9.082639 4.658887 7.667644 6.254737 4.910911 7.351126 6.366173 4.007392 7.917172 2.178719 9.951389 1.103484 11.203804 6.701626 4.575865 5.278593 8.264537 7.189659 6.192200 5.871663 7.444493 3.114750 2.550485 10.264436 9.476727 1.791232 0.000000 2.678454 8.780279 4.663595 7.095016 6.357419 4.880674 7.374053 6.868588 4.002943 7.599714 2.178197 9.413906 1.103418 10.746677 6.637556 4.773508 4.877623 8.379696 7.337677 6.876892 6.468650 7.946710 2.549012 3.114704 9.641104 8.814456 1.791108 1.789383 0.000000 9.673578 3.398897 9.515450 4.883170 7.147370 7.582371 5.794166 8.305433 8.936036 4.589536 11.033703 2.165360 11.780936 1.105321 7.244689 7.795074 6.924608 5.835709 5.900082 8.479179 9.253754 8.283011 11.001683 11.604877 2.551720 2.550007 12.799498 11.935611 11.349340 0.000000 8.926642 2.678562 8.967408 4.669110 6.365813 6.790310 4.892281 7.356813 8.256674 4.007564 10.370736 2.178773 11.050823 1.103405 6.718428 6.789328 6.293249 4.952301 4.708817 7.329397 8.376305 7.376184 10.512778 10.884380 3.115076 2.550413 12.117735 11.052629 10.686415 1.790873 0.000000 9.377021 2.680441 8.963191 4.655832 6.334290 7.087464 4.888915 7.271921 8.478261 4.001677 10.765051 2.178476 11.649100 1.103375 6.452973 7.310822 6.658403 4.633855 5.041354 7.450780 8.276088 7.062818 10.805653 11.180983 2.549250 3.114735 12.676721 11.736597 11.378932 1.790833 1.789431 0.000000 C10H18O4 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 0 184.10459999999995 AuxInfo=1/0/N:13,14,8,11,12,6,7,5,9,10,3,4,1,2/E:(1,2)(4,5)(6,7)(9,10)(11,12)(13,14)/CRV:9.3,10.3,11.1,12.1/rA:32OOO1O1CCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s3s6;s2s4s7;s1;s2;s11;s12;s5;s6;s6;s7;s7;s8;s8;s8;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3894466 0.2225029 0.2048217 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= 7260 NPrTT= 36394 LenC2= 6305 LenP2D= 20290. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 3.23D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 171 171 171 171 171 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -691.517350391384 -691.636087225755 -0.118736834371 -691.694868479529 -0.058781253775 -691.188135001498 0.506733478031 -691.875804208073 -0.687669206574 -691.908943728550 -0.033139520477 -691.910714847482 -0.001771118932 -691.910785070150 -0.000070222668 -691.910794662415 -0.000009592266 -691.910899247842 -0.000104585427 -691.910899374056 -0.000000126214 -691.910899377457 -0.000000003401 -691.910899422526 -0.000000045069 -691.910899438213 -0.000000015688 -691.910899438682 -0.000000000468 -691.910899438713 -0.000000000031 -691.910899438712 0.000000000001 -691.910899439 17 6.885931989354e+02 -3.414583698230e+03 1.135605406252e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200154. IVT= 113950 IEndB= 113950 NGot= 939524096 MDV= 818096471 LenX= 818096471 LenY= 818065054 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= 15576 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124095611. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 6.72D-15 1.01D-09 XBig12= 1.29D+02 4.34D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 6.72D-15 1.01D-09 XBig12= 4.70D+01 2.18D+00. 96 vectors produced by pass 2 Test12= 6.72D-15 1.01D-09 XBig12= 8.95D-02 2.94D-02. 96 vectors produced by pass 3 Test12= 6.72D-15 1.01D-09 XBig12= 3.85D-05 6.03D-04. 47 vectors produced by pass 4 Test12= 6.72D-15 1.01D-09 XBig12= 2.43D-09 4.08D-06. 3 vectors produced by pass 5 Test12= 6.72D-15 1.01D-09 XBig12= 1.48D-13 3.05D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 434 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 157.991 1.225 111.882 -2.796 0.169 99.716 203.520 6.978 181.857 -14.412 3.566 189.148 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1322.700S 2017-06-11T13:18:42.000+02:00 -18.80427 -18.79673 -18.76183 -18.75251 -10.02893 -10.02009 -9.95761 -9.95139 -9.91478 -9.91045 -9.90357 -9.89767 -9.89292 -9.88116 -1.00645 -0.99784 -0.92917 -0.92063 -0.74826 -0.71109 -0.70072 -0.66260 -0.63518 -0.58123 -0.57028 -0.52813 -0.50408 -0.48915 -0.45330 -0.44490 -0.43535 -0.43367 -0.41266 -0.40546 -0.40011 -0.38970 -0.36819 -0.36398 -0.35974 -0.35263 -0.34889 -0.34167 -0.33926 -0.33298 -0.31650 -0.31398 -0.30559 -0.29938 -0.29270 -0.29018 -0.28765 -0.25655 -0.24894 -0.22782 -0.21895 -0.04692 -0.03706 0.05232 0.06058 0.07700 0.08777 0.09306 0.10483 0.10938 0.11419 0.12869 0.13184 0.14356 0.14959 0.15349 0.15902 0.15996 0.16336 0.16520 0.16750 0.17131 0.18420 0.18733 0.18903 0.19314 0.19856 0.20456 0.21548 0.22739 0.22880 0.23288 0.24999 0.25850 0.26572 0.26963 0.27182 0.27419 0.28401 0.28667 0.29023 0.29942 0.30432 0.31057 0.32997 0.34035 0.34738 0.36278 0.37490 0.38823 0.41548 0.42788 0.43396 0.44337 0.44873 0.45795 0.46778 0.47137 0.50592 0.51042 0.52684 0.53685 0.55426 0.57179 0.65604 0.67857 0.69566 0.71348 0.76334 0.77712 0.78921 0.81784 0.82799 0.84401 0.85882 0.86295 0.87134 0.88609 0.89349 0.93754 0.94363 0.97161 0.98485 1.00379 1.02275 1.04685 1.05848 1.06155 1.06498 1.07099 1.07873 1.07969 1.08748 1.09853 1.13441 1.14464 1.15633 1.21496 1.24526 1.26591 1.27263 1.31502 1.38841 1.44316 1.65026 1.66922 1.74219 1.74979 22.37814 22.43195 22.48907 22.49488 22.55366 22.61443 22.61905 22.64878 22.66359 22.67705 41.50656 41.51567 41.54880 41.56057 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 32 O O O O 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 H H -0.269225 -0.267261 -0.247442 -0.245704 -0.013485 -0.545655 -0.542569 -0.727632 0.242352 0.241974 -0.224758 -0.227050 -0.673629 -0.672137 0.245482 0.229890 0.291286 0.252461 0.240667 0.198192 0.253050 0.210501 0.227691 0.225750 0.229271 0.226981 0.210263 0.228357 0.230417 0.212095 0.229675 0.230189 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 O O O O C C C C C C C C C C -0.269225 -0.267261 -0.247442 -0.245704 0.231998 -0.024479 -0.049440 -0.065888 0.242352 0.241974 0.228684 0.229202 -0.004592 -0.000177 0.00000 4.89640939e-01 -2.27599674e-01 -8.85107229e-01 1.57990657e+02 1.22538326e+00 1.11881986e+02 -2.79648526e+00 1.69251125e-01 9.97159925e+01 -19.2814 -10.1012 -6.4234 -5.4642 0.0003 0.0006 0.0007 17.9235 43.7533 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -16.7241 17.7837 43.7245 45.2281 58.4989 74.9633 94.8267 112.0531 140.3320 153.3460 185.3992 212.1064 225.2810 247.5344 248.4507 283.0863 298.8176 343.2569 360.4965 378.8573 428.5908 476.1124 550.2333 562.8917 682.0537 698.0081 796.8218 798.2441 800.9768 818.2496 840.7515 870.6948 889.6193 915.9044 934.2684 978.2241 1024.0895 1025.2202 1078.6819 1086.9707 1111.6760 1112.9819 1120.6068 1127.0595 1135.2457 1135.8194 1170.2829 1196.3932 1240.0819 1247.6918 1248.1243 1280.5655 1308.2255 1341.5641 1348.8583 1358.9655 1363.0708 1391.9044 1399.9232 1399.9898 1432.1903 1439.0121 1462.8675 1463.3377 1473.2244 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