Gaussian 09 GINC-KIMIK2063 CBGUSER 000293158 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 180.11589999999995 0 1 AuxInfo=1/0/N:6,7,14,13,11,9,12,5,10,8,4,1,3,2/E:(1,2)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:30OOOCC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s2s5;s5;s3s8;s9;s10s11;s2;s3;s6;s6;s6;s7;s7;s7;s9;s11;s1;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19341.inp" -scrdir="/scratch/" chk=000293158.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000293158 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 16 16 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 9 9 10 11 11 12 13 13 13 14 14 14 4 23 8 13 10 14 5 6 7 8 9 15 16 17 18 19 20 10 11 21 12 12 22 24 25 26 27 28 29 30 1.4403 0.9873 1.3865 1.4514 1.3843 1.4486 1.5323 1.5295 1.5333 1.4068 1.4034 1.0996 1.0922 1.0974 1.0957 1.0936 1.099 1.4212 1.3934 1.0897 1.3956 1.3996 1.0891 1.0857 1.0953 1.0978 1.0928 1.0939 1.0936 1.0974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 8 10 1 1 1 5 5 6 4 4 8 4 4 4 15 15 16 4 4 4 18 18 19 2 2 5 5 5 11 3 3 8 9 9 12 10 10 11 2 2 2 25 25 26 3 3 3 28 28 29 1 2 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 23 13 14 5 6 7 6 7 7 8 9 9 15 16 17 16 17 17 18 19 20 19 20 20 5 10 10 11 21 21 8 12 12 12 22 22 11 24 24 25 26 27 26 27 27 28 29 30 29 30 30 111.2713 117.616 117.3997 109.5427 102.057 109.3559 114.1098 109.2014 112.292 120.4098 121.2206 118.3528 109.6767 112.4625 110.9996 108.1214 106.1477 109.1972 110.7445 111.8489 111.0623 108.1793 107.2984 107.5215 114.6582 124.8784 120.3427 121.1597 119.7277 119.1121 115.022 124.7318 120.2461 120.7351 119.9068 119.3581 119.1417 121.2152 119.641 102.0718 109.1168 110.7728 111.4602 111.9326 111.1228 110.2981 110.4832 101.6343 111.9806 110.921 111.0711 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 23 13 13 8 8 8 14 14 10 10 10 1 1 6 6 7 7 1 1 1 5 5 5 7 7 7 1 1 1 5 5 5 6 6 6 4 4 9 9 4 4 8 8 2 2 5 5 5 5 21 21 3 3 8 8 9 9 22 22 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 4 4 4 8 8 13 13 13 10 10 14 14 14 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 5 6 7 5 10 25 26 27 8 12 28 29 30 8 9 8 9 8 9 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 2 10 2 10 11 21 11 21 3 12 3 12 12 22 12 22 11 24 11 24 10 24 10 24 58.8887 -179.8426 -60.7544 154.5541 -29.4454 -168.3916 73.568 -49.0745 176.5361 -3.552 63.5425 -60.8025 -178.756 -47.5032 134.0156 -161.1871 20.3317 72.2347 -106.2465 51.225 171.5752 -65.7524 169.2811 -70.3687 52.3037 -65.7663 54.584 177.2563 -54.9037 -175.6546 64.213 -174.7567 64.4924 -55.64 57.6346 -63.1163 176.7513 -3.9819 179.8196 174.5422 -1.6563 179.9643 -0.2908 1.4527 -178.8024 4.8351 -175.0811 -179.3769 0.7068 -0.2765 179.6562 179.9771 -0.0902 -179.4177 0.0545 0.49 179.9622 -0.7095 179.8099 179.3575 -0.1232 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 152 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 34272 LenC2= 6406 LenP2D= 21669. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 4.29D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00244 0.00323 0.00378 0.00564 0.00772 0.01058 0.01320 0.01434 0.01811 0.01894 0.02004 0.02090 0.02104 0.02120 0.02155 0.02241 0.04096 0.05108 0.05411 0.05521 0.05704 0.05875 0.07111 0.07700 0.09957 0.10141 0.10609 0.10716 0.15092 0.15517 0.15931 0.15990 0.15994 0.16000 0.16001 0.16003 0.16005 0.16010 0.16025 0.16071 0.16084 0.16287 0.16494 0.16795 0.17160 0.18810 0.22121 0.22863 0.24403 0.24626 0.25926 0.27167 0.28990 0.29429 0.31094 0.32521 0.33725 0.33878 0.33945 0.33967 0.34106 0.34146 0.34290 0.34347 0.34421 0.34502 0.34539 0.34685 0.34882 0.35049 0.35755 0.36678 0.37326 0.38568 0.40190 0.43158 0.44311 0.45771 0.45878 0.47376 0.48897 0.50372 0.55505 0.89389 RFO step: Lambda=-1.93423976D-08. 1 2 0.00067071 0.00000021 0.00000016 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 2.80139 1.88635 2.68767 2.80889 2.66037 2.76859 2.92705 2.90785 2.93743 2.68955 2.68177 2.08427 2.08593 2.08481 2.08745 2.08917 2.08732 2.69927 2.66060 2.06567 2.67100 2.66617 2.06965 2.06686 2.08095 2.07799 2.09046 2.09164 2.09243 2.07872 1.83084 2.04657 2.05014 1.93520 1.80987 1.90654 1.97944 1.89876 1.93211 2.11090 2.11093 2.05952 1.88263 1.95814 1.93419 1.89006 1.88737 1.90943 1.90590 1.94151 1.93098 1.89991 1.89601 1.88871 2.06077 2.11385 2.10594 2.11878 2.08346 2.08090 2.03000 2.15787 2.09512 2.10220 2.09439 2.08656 2.08399 2.10626 2.09288 1.82889 1.92374 1.92048 1.93514 1.92343 1.92987 1.93952 1.94538 1.83303 1.91446 1.91510 1.91481 0.96500 3.09524 -1.12737 2.24599 -0.97293 -3.02604 1.17427 -0.95860 -3.07887 0.04174 1.03252 -1.10876 3.10212 -0.76014 2.44769 -2.78805 0.41978 1.33688 -1.73848 0.89624 2.97645 -1.16671 2.99675 -1.20623 0.93380 -1.14652 0.93368 3.07372 -0.99564 -3.09298 1.09032 -3.11031 1.07554 -1.02435 0.98667 -1.11067 3.07263 0.01973 -3.04490 3.09699 0.03236 3.07719 -0.07469 -0.00006 3.13125 0.01452 -3.10690 3.07678 -0.04463 -0.02048 3.12938 3.13139 -0.00194 -3.09615 0.03313 0.02371 -3.13019 0.00839 -3.12099 -3.14143 0.01238 0.00001 -0.00003 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 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 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 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 -0.00001 0.00000 -0.00003 0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00014 0.00001 -0.00001 0.00002 -0.00003 0.00003 -0.00002 0.00001 -0.00004 0.00005 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00006 -0.00007 0.00000 0.00000 0.00001 -0.00002 -0.00003 0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00004 0.00000 -0.00002 -0.00003 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00019 0.00024 0.00024 -0.00075 -0.00081 -0.00045 -0.00043 -0.00045 0.00010 0.00010 -0.00007 -0.00007 -0.00008 -0.00010 -0.00005 -0.00013 -0.00008 -0.00015 -0.00010 0.00003 0.00004 0.00004 0.00005 0.00005 0.00005 0.00005 0.00006 0.00006 -0.00002 -0.00003 -0.00002 0.00003 0.00001 0.00002 -0.00001 -0.00002 -0.00002 0.00002 0.00009 -0.00003 0.00004 -0.00005 -0.00003 0.00000 0.00002 0.00001 0.00001 -0.00006 -0.00005 -0.00003 -0.00004 -0.00005 -0.00006 0.00003 0.00006 0.00002 0.00005 0.00002 -0.00001 0.00003 0.00000 0.00003 -0.00005 -0.00002 -0.00008 0.00002 -0.00002 0.00002 -0.00005 0.00000 0.00004 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00012 0.00008 -0.00005 -0.00005 -0.00005 0.00003 0.00006 0.00004 -0.00003 -0.00011 0.00008 0.00003 0.00004 -0.00005 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00004 0.00002 -0.00002 0.00003 -0.00001 -0.00006 0.00011 -0.00005 0.00000 0.00000 0.00000 0.00007 -0.00009 0.00001 -0.00002 0.00000 0.00001 0.00002 -0.00003 0.00001 -0.00007 0.00007 0.00005 0.00002 -0.00001 -0.00005 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00077 0.00078 0.00073 0.00047 0.00056 -0.00042 -0.00044 -0.00045 -0.00007 -0.00014 0.00018 0.00019 0.00018 -0.00070 -0.00079 -0.00063 -0.00073 -0.00067 -0.00076 0.00036 0.00037 0.00034 0.00029 0.00030 0.00027 0.00037 0.00038 0.00035 0.00008 0.00012 0.00014 0.00010 0.00014 0.00016 0.00002 0.00006 0.00008 0.00009 -0.00001 0.00018 0.00008 -0.00001 -0.00001 -0.00009 -0.00009 -0.00017 -0.00011 -0.00008 -0.00001 0.00003 0.00006 0.00003 0.00006 0.00002 0.00002 -0.00005 -0.00005 0.00004 0.00004 0.00001 0.00001 0.00004 -0.00006 -0.00002 -0.00011 0.00004 -0.00003 -0.00001 -0.00005 0.00002 0.00005 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00003 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00003 0.00003 0.00001 0.00001 0.00001 -0.00014 -0.00006 -0.00004 -0.00007 -0.00004 0.00000 0.00009 0.00003 -0.00002 -0.00015 0.00013 0.00002 0.00004 -0.00004 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00003 0.00001 -0.00001 0.00003 -0.00001 0.00000 0.00004 -0.00004 0.00000 0.00002 -0.00002 0.00005 -0.00008 0.00003 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00003 0.00007 0.00003 -0.00001 -0.00002 -0.00003 0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00096 0.00102 0.00097 -0.00028 -0.00025 -0.00087 -0.00088 -0.00090 0.00003 -0.00004 0.00011 0.00011 0.00010 -0.00080 -0.00084 -0.00076 -0.00081 -0.00082 -0.00086 0.00039 0.00041 0.00037 0.00034 0.00036 0.00032 0.00042 0.00044 0.00040 0.00007 0.00009 0.00012 0.00013 0.00016 0.00018 0.00001 0.00003 0.00006 0.00011 0.00008 0.00016 0.00012 -0.00006 -0.00004 -0.00009 -0.00008 -0.00017 -0.00010 -0.00013 -0.00006 0.00001 0.00003 -0.00001 0.00001 0.00005 0.00008 -0.00003 0.00000 0.00006 0.00003 0.00004 0.00001 2.80143 1.88629 2.68765 2.80879 2.66041 2.76856 2.92704 2.90780 2.93745 2.68960 2.68174 2.08428 2.08593 2.08483 2.08746 2.08917 2.08732 2.69926 2.66063 2.06566 2.67101 2.66615 2.06966 2.06687 2.08095 2.07802 2.09048 2.09165 2.09245 2.07873 1.83070 2.04651 2.05009 1.93513 1.80983 1.90655 1.97954 1.89879 1.93208 2.11075 2.11106 2.05954 1.88267 1.95810 1.93420 1.89007 1.88736 1.90943 1.90591 1.94149 1.93099 1.89990 1.89604 1.88870 2.06077 2.11389 2.10589 2.11878 2.08347 2.08088 2.03005 2.15779 2.09515 2.10219 2.09438 2.08659 2.08399 2.10623 2.09290 1.82886 1.92381 1.92051 1.93513 1.92341 1.92984 1.93954 1.94538 1.83304 1.91444 1.91507 1.91481 0.96596 3.09626 -1.12641 2.24571 -0.97318 -3.02691 1.17339 -0.95951 -3.07884 0.04170 1.03262 -1.10865 3.10222 -0.76094 2.44685 -2.78882 0.41897 1.33606 -1.73934 0.89663 2.97686 -1.16633 2.99709 -1.20588 0.93412 -1.14610 0.93412 3.07412 -0.99558 -3.09289 1.09044 -3.11018 1.07569 -1.02417 0.98667 -1.11064 3.07269 0.01984 -3.04482 3.09714 0.03248 3.07714 -0.07473 -0.00015 3.13117 0.01435 -3.10700 3.07665 -0.04469 -0.02047 3.12941 3.13137 -0.00193 -3.09611 0.03320 0.02369 -3.13019 0.00844 -3.12096 -3.14140 0.01238 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000007 0.002284 0.000671 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.748970e-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 1 1 2 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 9 9 10 11 11 12 13 13 13 14 14 14 4 23 8 13 10 14 5 6 7 8 9 15 16 17 18 19 20 10 11 21 12 12 22 24 25 26 27 28 29 30 1.4824 0.9982 1.4223 1.4864 1.4078 1.4651 1.5489 1.5388 1.5544 1.4232 1.4191 1.103 1.1038 1.1032 1.1046 1.1055 1.1046 1.4284 1.4079 1.0931 1.4134 1.4109 1.0952 1.0937 1.1012 1.0996 1.1062 1.1068 1.1073 1.1 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 8 10 1 1 1 5 5 6 4 4 8 4 4 4 15 15 16 4 4 4 18 18 19 2 2 5 5 5 11 3 3 8 9 9 12 10 10 11 2 2 2 25 25 26 3 3 3 28 28 29 1 2 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 23 13 14 5 6 7 6 7 7 8 9 9 15 16 17 16 17 17 18 19 20 19 20 20 5 10 10 11 21 21 8 12 12 12 22 22 11 24 24 25 26 27 26 27 27 28 29 30 29 30 30 104.8991 117.2596 117.4643 110.8787 103.6982 109.237 113.4137 108.7911 110.7017 120.9456 120.9476 118.002 107.8667 112.1932 110.8212 108.2925 108.1381 109.4025 109.2001 111.2405 110.637 108.8571 108.6333 108.215 118.0733 121.1149 120.6613 121.3972 119.3734 119.2269 116.3106 123.637 120.0416 120.4472 119.9998 119.5513 119.4038 120.6796 119.9129 104.7875 110.2222 110.0352 110.8753 110.2044 110.5733 111.126 111.4618 105.0248 109.6906 109.7269 109.7105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 23 13 13 8 8 8 14 14 10 10 10 1 1 6 6 7 7 1 1 1 5 5 5 7 7 7 1 1 1 5 5 5 6 6 6 4 4 9 9 4 4 8 8 2 2 5 5 5 5 21 21 3 3 8 8 9 9 22 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 4 4 4 8 8 13 13 13 10 10 14 14 14 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 5 6 7 5 10 25 26 27 8 12 28 29 30 8 9 8 9 8 9 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 2 10 2 10 11 21 11 21 3 12 3 12 12 22 12 22 11 24 11 24 10 24 10 55.2905 177.3444 -64.5938 128.6856 -55.745 -173.3793 67.2806 -54.9239 -176.4064 2.3916 59.1588 -63.5274 177.7384 -43.5528 140.2424 -159.7436 24.0516 76.5974 -99.6074 51.3508 170.5378 -66.8473 171.7009 -69.112 53.5029 -65.6909 53.4961 176.111 -57.0461 -177.2147 62.4707 -178.2077 61.6237 -58.6909 56.5318 -63.6368 176.0486 1.1307 -174.4597 177.4443 1.854 176.3103 -4.2792 -0.0033 179.4072 0.8317 -178.0122 176.2868 -2.5571 -1.1733 179.3003 179.4153 -0.111 -177.3966 1.8979 1.3587 -179.3468 0.4806 -178.8194 -179.9909 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 180.11589999999995 AuxInfo=1/0/N:6,7,14,13,11,9,12,5,10,8,4,1,3,2/E:(1,2)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:30OOOCC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s2s5;s5;s3s8;s9;s10s11;s2;s3;s6;s6;s6;s7;s7;s7;s9;s11;s1;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.641417 0.000000 5.077225 2.803774 0.000000 1.440280 2.762954 4.915420 0.000000 2.428748 2.351313 3.671124 1.532296 0.000000 2.309595 4.251443 6.189916 1.529538 2.569466 0.000000 2.426763 3.022260 5.354439 1.533274 2.498853 2.543544 0.000000 2.919119 1.386453 2.366507 2.551300 1.406762 3.854839 3.170428 0.000000 3.614229 3.639084 4.172015 2.558697 1.403443 2.927074 3.485591 2.413260 0.000000 4.275613 2.489063 1.384334 3.860574 2.453286 5.002268 4.460040 1.421165 2.791427 0.000000 4.758085 4.173932 3.712546 3.844783 2.436165 4.306851 4.667636 2.793033 1.393394 2.410149 0.000000 5.035798 3.740099 2.462821 4.367147 2.834856 5.185444 5.079666 2.442438 2.427689 1.395594 1.399571 0.000000 3.675241 1.451399 2.564299 4.123303 3.641416 5.557663 4.409564 2.427837 4.816340 2.941039 5.087714 4.322838 0.000000 6.448175 4.252156 1.448563 6.232322 4.871259 7.408260 6.706917 3.694867 5.069652 2.420820 4.248715 2.850467 3.875285 0.000000 2.464159 4.790134 7.011892 2.163599 3.500426 1.099580 2.834810 4.660415 4.015582 5.911915 5.395840 6.217928 6.033721 8.295350 0.000000 3.296604 4.874549 6.600211 2.192956 2.940334 1.092228 2.786565 4.317650 2.906336 5.330362 4.247566 5.304866 6.260437 7.742236 1.774580 0.000000 2.606340 4.578426 6.226803 2.178743 2.783788 1.097435 3.498314 4.024854 2.899825 5.018477 4.152905 5.071693 5.751567 7.350568 1.756318 1.784827 0.000000 2.655033 3.772622 6.313102 2.177499 3.461067 2.785320 1.095666 4.135352 4.439395 5.481187 5.690906 6.141950 5.046337 7.701314 2.634669 3.084311 3.806427 0.000000 3.387074 3.737782 5.681135 2.189714 2.798819 2.843712 1.093567 3.601299 3.402376 4.692609 4.520771 5.080046 5.156557 6.927768 3.270249 2.650059 3.831574 1.773138 0.000000 2.733626 2.387302 4.767760 2.184014 2.717749 3.499301 1.099005 2.868204 3.874834 4.109484 4.846356 4.956612 3.667226 6.145796 3.812333 3.818206 4.339980 1.767596 1.768435 0.000000 3.927177 4.509168 5.261635 2.762143 2.161883 2.547614 3.671963 3.404754 1.089677 3.880923 2.146243 3.406967 5.764368 6.133908 3.628966 2.228477 2.489082 4.480532 3.437813 4.317528 0.000000 5.688110 5.262138 4.607625 4.712206 3.419106 4.916867 5.526137 3.882070 2.154258 3.395445 1.089064 2.153929 6.158293 4.903107 6.014845 4.688591 4.675293 6.520047 5.245302 5.798248 2.466554 0.000000 0.987256 1.922905 4.525691 2.020095 2.626686 3.212743 2.638023 2.613702 3.971618 3.957600 4.942970 4.948471 2.791595 5.937504 3.401777 4.121091 3.524017 2.941841 3.660974 2.526751 4.496602 5.959290 0.000000 6.090687 4.646044 2.754911 5.452662 3.920375 6.233059 6.130301 3.435131 3.405929 2.167228 2.154176 1.085682 5.017090 2.552250 7.278305 6.306640 6.064228 7.202364 6.079008 5.956546 4.292502 2.470449 5.962280 0.000000 3.719217 1.992809 3.636066 4.400431 4.280400 5.819955 4.509449 3.260594 5.576958 3.986590 6.020234 5.360663 1.095339 4.912560 6.108351 6.592229 6.100163 4.930052 5.375313 3.714661 6.437445 7.104175 2.739110 6.095823 0.000000 4.618101 2.086926 2.121353 4.839399 4.157259 6.315757 4.946180 2.807898 5.191323 2.902500 5.239973 4.273736 1.097770 3.278615 6.870459 6.899200 6.555783 5.667082 5.537461 4.086870 6.205032 6.271835 3.765896 4.803122 1.812374 0.000000 3.832723 2.103801 2.557653 4.420760 3.822147 5.709164 5.029844 2.658456 4.865175 2.950982 5.027428 4.224401 1.092847 3.702904 6.219164 6.482375 5.693706 5.674716 5.795308 4.454860 5.818666 6.052789 3.056259 4.845053 1.813369 1.806676 0.000000 6.961422 4.753997 2.096254 6.532954 5.117588 7.672937 6.872491 4.071833 5.133884 2.741576 4.177894 2.833714 4.598631 1.093877 8.612640 7.860115 7.685901 7.913773 6.924946 6.328032 6.152265 4.696769 6.510235 2.330034 5.625271 3.915610 4.597720 0.000000 6.627884 4.735974 2.098349 6.468607 5.065293 7.499940 7.162334 4.027383 5.104212 2.724748 4.174943 2.843622 4.376069 1.093625 8.412637 7.862297 7.281814 8.153822 7.408987 6.725104 6.123001 4.710489 6.208092 2.385893 5.431224 3.991223 3.944651 1.813314 0.000000 6.958618 4.601476 1.985894 6.894366 5.645996 8.163448 7.275879 4.349764 6.015938 3.260250 5.295782 3.906255 3.902291 1.097400 8.980869 8.567651 8.143016 8.212103 7.577346 6.593125 7.096870 5.990427 6.324722 3.647720 4.821348 3.143704 3.753606 1.805033 1.806452 0.000000 1.1417596 0.5283675 0.3947663 -9.95635 -9.94672 -9.93646 -9.90261 -9.90143 -9.89722 -9.89080 -9.86552 -9.86278 -0.99475 -0.97441 -0.90926 -0.78095 -0.71084 -0.69405 -0.67275 -0.64735 -0.61638 -0.61124 -0.56034 -0.53760 -0.51024 -0.48504 -0.45828 -0.45033 -0.43251 -0.43117 -0.41230 -0.41008 -0.39520 -0.38708 -0.37852 -0.36346 -0.34934 -0.34263 -0.33064 -0.32442 -0.31958 -0.31432 -0.30032 -0.28988 -0.28553 -0.27703 -0.27176 -0.23539 -0.20766 -0.19316 -0.18108 -0.02841 -0.01885 0.02716 0.05914 0.08447 0.09098 0.09588 0.10794 0.11706 0.12848 0.14274 0.14332 0.14456 0.15478 0.16150 0.16466 0.16768 0.17655 0.18201 0.18579 0.18943 0.20026 0.20678 0.21499 0.21725 0.22239 0.23073 0.23981 0.24996 0.25653 0.25834 0.26997 0.28701 0.29234 0.29928 0.30690 0.31008 0.33330 0.33950 0.34412 0.35147 0.35490 0.37188 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2.796861 4.233408 2.871610 4.648308 1.107268 8.635766 7.979337 7.536698 8.310185 7.409395 6.839196 6.235316 4.747258 6.427808 2.332915 5.622130 3.854550 4.807112 1.810263 0.000000 7.190596 4.655080 2.047450 7.029644 5.753818 8.310925 7.357610 4.455074 6.095891 3.331499 5.345964 3.942543 4.388240 1.100014 9.138154 8.647128 8.335231 8.341462 7.569377 6.679436 7.177128 6.026048 6.477964 3.638981 5.124046 3.387634 4.897798 1.804738 1.804900 0.000000 1.0945968 0.5126510 0.3869705 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= 170 170 170 170 170 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 34272 LenC2= 6394 LenP2D= 21552. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 4.73D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 170 170 170 170 170 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -653.268045734810 -653.336767994528 -0.068722259718 -653.516441482716 -0.179673488188 -653.539661175672 -0.023219692956 -653.553022298074 -0.013361122402 -653.554587231886 -0.001564933812 -653.554619650800 -0.000032418914 -653.554626156993 -0.000006506193 -653.554627601229 -0.000001444236 -653.554627708762 -0.000000107533 -653.554627893981 -0.000000185219 -653.554628060662 -0.000000166681 -653.554628067244 -0.000000006581 -653.554628067476 -0.000000000232 -653.554628067521 -0.000000000045 -653.554628067522 -0.000000000002 -653.554628068 16 6.511077551709e+02 -3.438234129652e+03 1.177731776366e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 402653184 MDV= 291858878 LenX= 291858878 LenY= 291828853 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.70816099e+00 1.19534465e-01 -2.15715975e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 8 8 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 0.011615998 -0.021363543 0.022566319 0.000032623 -0.003917450 -0.002885105 -0.008292057 -0.001127488 -0.003420030 -0.001650302 0.001476721 -0.003850158 0.006056633 0.008407198 -0.000225189 0.003082526 0.003126259 0.001315830 0.001222326 -0.001352378 -0.008995368 0.005164536 0.014342988 -0.000554929 0.006790155 0.005896986 0.001156852 0.011122179 -0.006883022 -0.000277646 -0.002909542 0.010632233 0.001488722 -0.004022156 0.004869579 0.001888107 0.001488389 -0.016569244 -0.010097788 0.000522942 -0.012390180 -0.003518780 0.000660281 -0.003319766 -0.003044881 0.000958756 0.006844659 -0.004163177 -0.003127763 0.001350163 0.003336094 0.006408794 -0.001723507 0.001832548 0.000278706 0.007144514 -0.004052917 -0.002777118 -0.001302952 0.000010467 0.002086226 0.000980006 0.000856912 -0.000632100 0.004202504 0.000601792 -0.004882044 0.002667944 -0.005813599 -0.005400940 0.001319789 0.000372703 -0.002099200 -0.008197632 0.002481477 -0.000864509 -0.005875448 0.003151184 -0.003097074 -0.002241769 0.006000682 -0.005279993 0.006238687 -0.003558712 -0.004221641 0.004454512 0.006451088 -0.008234631 0.002309637 0.000947503 0.022566319 0.006142817 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -653.566813215832 -653.566951619753 -0.000138403921 -653.566950189098 0.000001430655 -653.566952477333 -0.000002288235 -653.566780317578 0.000172159755 -653.566780675970 -0.000000358392 -653.566780646600 0.000000029369 -653.566780715701 -0.000000069101 -653.566780718740 -0.000000003039 -653.566780718893 -0.000000000153 -653.566780718918 -0.000000000024 -653.566780718922 -0.000000000004 -653.566780719 12 6.503471807675e+02 -3.409378065200e+03 1.163754669877e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 402653184 MDV= 291858878 LenX= 291858878 LenY= 291828853 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= 14878 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 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 -18.801230 -18.790796 -18.725999 -9.969647 -9.962101 -9.959223 -9.953328 -9.939971 -9.913699 -9.909439 -9.906804 -9.899596 -9.872171 -9.872098 -0.979423 -0.955153 -0.898587 -0.777749 -0.709567 -0.689861 -0.667120 -0.644039 -0.617827 -0.610195 -0.559129 -0.536668 -0.505586 -0.478865 -0.454163 -0.444090 -0.429806 -0.421784 -0.409895 -0.403491 -0.392542 -0.386656 -0.380591 -0.363854 -0.348425 -0.345459 -0.333514 -0.326236 -0.319385 -0.310281 -0.300582 -0.294270 -0.283223 -0.279286 -0.272262 -0.233009 -0.210916 -0.195163 -0.190966 -0.037255 -0.028248 0.018571 0.049651 0.083602 0.084355 0.095220 0.100130 0.109970 0.124391 0.133149 0.138307 0.145734 0.149095 0.155893 0.160134 0.160925 0.168211 0.173002 0.178586 0.185062 0.193908 0.197433 0.202963 0.208080 0.217040 0.220925 0.234273 0.244667 0.249367 0.253689 0.267193 0.274118 0.288718 0.294197 0.299395 0.304344 0.321353 0.330814 0.335339 0.341742 0.352917 0.355331 0.379920 0.385996 0.391226 0.397775 0.404765 0.407429 0.414969 0.429144 0.435543 0.459245 0.461688 0.482001 0.499796 0.513967 0.530862 0.554018 0.584708 0.607806 0.628925 0.632190 0.640570 0.663261 0.698302 0.724974 0.737102 0.775406 0.780915 0.823935 0.839023 0.867440 0.888608 0.912153 0.916499 0.931221 0.948302 0.961837 0.991148 1.010657 1.018007 1.037035 1.043813 1.067025 1.087908 1.090153 1.105505 1.117120 1.128011 1.149055 1.154847 1.162056 1.189042 1.201090 1.210952 1.239092 1.255929 1.303489 1.315390 1.389161 1.466174 1.718830 1.766942 1.784414 22.295635 22.506721 22.523910 22.551107 22.589084 22.615811 22.650443 22.662453 22.687386 22.712138 22.791680 41.548685 41.553148 41.573170 29.116540 29.117638 29.117857 15.955735 15.955195 15.958321 15.961604 15.958284 15.954182 15.954356 15.955344 15.954309 15.955330 15.955894 2.483874 2.564095 2.489804 1.583030 1.639504 1.684932 1.601208 1.627160 1.654852 1.360244 1.513266 1.634928 1.560277 1.495747 1.714357 1.380118 1.393096 1.184110 1.387563 1.213601 1.219070 1.252298 1.270909 1.233260 1.234256 1.205485 1.340116 1.246432 1.283878 1.694458 1.526183 1.437946 2.014151 1.666464 1.685057 2.255371 1.491493 2.277836 1.802573 1.557267 1.636603 1.996645 1.926617 1.213746 1.686860 1.575290 1.570099 1.371353 1.244394 1.317370 1.144082 1.491147 1.465834 1.319933 1.364637 1.468702 1.394549 1.351744 1.510381 1.294857 1.012736 1.408423 1.500941 1.269294 1.529163 1.449229 1.489296 1.259346 1.573160 1.414599 1.489472 1.385854 1.732123 1.466351 1.778464 1.848927 2.034222 1.850466 1.302751 1.364204 1.598564 1.525578 2.069777 1.845816 2.128927 1.638889 2.414131 2.076774 1.742851 2.139771 2.152816 1.757658 2.123773 2.037917 1.987405 2.069541 1.990718 1.739918 2.355856 3.000409 2.033956 2.131054 2.218683 2.222477 2.287816 2.659990 2.482369 2.688370 2.487413 2.758004 2.868460 2.698138 2.952878 2.682884 3.063986 2.751509 2.861181 2.991936 2.969380 2.875081 2.927187 2.604486 2.598988 2.677464 2.709262 2.668981 2.672498 2.650474 2.640520 2.700920 2.860144 2.773278 2.862558 2.943653 2.872867 2.793012 2.896007 3.025040 3.129714 2.910204 2.913180 5.109501 5.365687 5.405714 57.409422 57.390269 57.391850 57.409110 57.410905 57.403246 57.398996 57.393199 57.387918 57.398920 57.384300 105.842821 105.841610 105.845611 6.503471807675D+02 PT3048.300S 2018-04-24T05:08:07.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O 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 -0.465230 -0.326213 -0.303962 0.173084 0.338709 -0.755391 -0.756708 0.066965 -0.404080 0.258394 -0.263720 -0.371886 -0.507478 -0.535001 0.244622 0.192434 0.238033 0.229897 0.215561 0.253038 0.247423 0.224709 0.365008 0.246058 0.215698 0.259247 0.225657 0.228327 0.227985 0.238820 0.00000 -9.95922 -9.95333 -9.93997 -9.91370 -9.90944 -9.90680 -9.89960 -9.87217 -9.87210 -0.97942 -0.95515 -0.89859 -0.77775 -0.70957 -0.68986 -0.66712 -0.64404 -0.61783 -0.61020 -0.55913 -0.53667 -0.50559 -0.47886 -0.45416 -0.44409 -0.42981 -0.42178 -0.40989 -0.40349 -0.39254 -0.38666 -0.38059 -0.36385 -0.34842 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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 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 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 1.13237 0.85943 0.94312 0.93373 1.20973 0.98292 1.24157 0.43298 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0.74840 0.68778 0.71942 0.94640 0.96728 0.08128 0.20621 0.18963 0.50826 0.25016 0.51209 0.29687 0.50972 0.25512 0.50918 0.26287 0.50989 0.27840 0.50974 0.24877 0.51727 0.23902 0.51616 0.26031 0.47547 0.16064 0.51560 0.24154 0.51408 0.25566 0.50843 0.22190 0.51144 0.26139 0.51124 0.26072 0.51176 0.26645 0.51305 0.24355 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O 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 -0.467856 -0.344285 -0.291944 0.126569 0.336935 -0.736170 -0.716199 0.071638 -0.389496 0.256073 -0.261583 -0.366678 -0.525195 -0.535053 0.241581 0.191040 0.235165 0.227943 0.211710 0.241493 0.243712 0.223531 0.363892 0.242855 0.230262 0.269664 0.227165 0.228040 0.221788 0.243403 0.00000 -1.62453499e+00 4.55047614e-01 -2.42848183e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.1292 1.1566 -0.0617 4.2885 -74.8451 -77.2631 -88.4111 4.7395 -3.6778 0.2119 5.3280 2.9100 -8.2380 4.7395 -3.6778 0.2119 -117.7897 11.4097 0.0118 -25.1748 29.7566 -12.0266 -16.1443 7.1614 7.5079 6.6041 -2308.1712 -991.3388 -317.6219 39.9239 5.6531 3.8789 -34.0352 19.9593 -51.5555 -621.7789 -484.9543 -250.0664 6.6439 -7.7084 1.3768 0 -653.5667807 5.598E-9 1.006E-5 3.9612151,2.1635216,-6.1247368,3.5237133,-2.7343248,0.1575111 C01 [X(C11H16O3)] -1.624535 0.4550476 -0.0242848 @ -0.000006243 -0.000017510 0.000030946 -0.000014029 -0.000024310 0.000006933 -0.000016469 0.000010089 -0.000005128 -0.000005034 0.000005808 -0.000013446 0.000005856 0.000039862 0.000010446 0.000001863 -0.000021941 -0.000014206 -0.000001576 -0.000013695 0.000003318 -0.000008389 -0.000019010 -0.000010335 0.000006896 -0.000013733 -0.000003194 0.000015509 -0.000004811 0.000008126 -0.000013736 0.000000253 -0.000003102 0.000003522 0.000009062 -0.000002170 0.000007496 0.000016287 -0.000017667 0.000007868 0.000001908 0.000001396 0.000002328 -0.000000017 0.000000346 -0.000003033 -0.000001855 -0.000002566 0.000000612 0.000000574 0.000002685 0.000003870 -0.000004057 0.000000141 0.000001302 -0.000003313 -0.000001277 -0.000003879 -0.000003669 -0.000000469 0.000000660 -0.000001070 -0.000001482 0.000003148 0.000003177 -0.000007188 0.000021365 0.000021111 -0.000001821 -0.000002914 0.000001627 -0.000005139 0.000003419 0.000003563 0.000005443 -0.000004943 0.000004954 0.000011971 -0.000002901 -0.000002716 0.000010888 -0.000001355 0.000003694 -0.000003944 0.000001028 0.000007410 0.000000781 -0.000002240 0.000002328 -0.000000286 180.11589999999995 AuxInfo=1/0/N:6,7,14,13,11,9,12,5,10,8,4,1,3,2/E:(1,2)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:30OOOCC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s2s5;s5;s3s8;s9;s10s11;s2;s3;s6;s6;s6;s7;s7;s7;s9;s11;s1;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000293158 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C11H16O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 180.11589999999995 0 1 AuxInfo=1/0/N:6,7,14,13,11,9,12,5,10,8,4,1,3,2/E:(1,2)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:30OOOCC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s2s5;s5;s3s8;s9;s10s11;s2;s3;s6;s6;s6;s7;s7;s7;s9;s11;s1;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20210.inp" -scrdir="/scratch/" chk=000293158-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 000293158 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 16 16 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 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 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| 0.000114 0.000036 0.036003 0.009099 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.477028e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 941.7094449394 172 400 172 53 53 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.11589999999995 AuxInfo=1/0/N:6,7,14,13,11,9,12,5,10,8,4,1,3,2/E:(1,2)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:30OOOCC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s2s5;s5;s3s8;s9;s10s11;s2;s3;s6;s6;s6;s7;s7;s7;s9;s11;s1;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.690956 0.000000 5.202224 2.787750 0.000000 1.482433 2.890107 4.990188 0.000000 2.496689 2.440008 3.727361 1.548927 0.000000 2.376089 4.365191 6.269753 1.538771 2.580930 0.000000 2.476342 3.275126 5.423985 1.554420 2.523195 2.544625 0.000000 2.974725 1.422251 2.409321 2.586898 1.423250 3.883707 3.249548 0.000000 3.724415 3.727969 4.223177 2.583391 1.419132 2.947808 3.459756 2.436424 0.000000 4.371636 2.482481 1.407808 3.900697 2.477781 5.045033 4.491283 1.428390 2.818352 0.000000 4.892732 4.242741 3.753871 3.884947 2.465366 4.345666 4.645233 2.821372 1.407930 2.438543 0.000000 5.163462 3.768287 2.486799 4.409179 2.862319 5.229839 5.074471 2.461617 2.446642 1.413432 1.410877 0.000000 3.457065 1.486403 2.875246 4.080072 3.617441 5.425913 4.656138 2.483697 4.803552 3.081343 5.128198 4.425700 0.000000 6.621111 4.250969 1.465076 6.309348 4.930013 7.500337 6.721577 3.745898 5.114487 2.455778 4.278353 2.869545 4.224721 0.000000 2.500546 4.894170 7.091453 2.150750 3.505516 1.102952 2.801462 4.684067 4.035122 5.952545 5.436387 6.263733 5.885340 8.392004 0.000000 3.368105 5.009683 6.645937 2.206676 2.939413 1.103824 2.768903 4.339381 2.881418 5.342570 4.230883 5.299998 6.203301 7.770200 1.788624 0.000000 2.679030 4.640241 6.322047 2.189017 2.797203 1.103236 3.510266 4.041324 2.956246 5.076865 4.235590 5.152255 5.488763 7.493164 1.786404 1.801294 0.000000 2.692253 4.041336 6.415622 2.183072 3.483747 2.750228 1.104630 4.226541 4.408291 5.533465 5.669742 6.150482 5.295975 7.753831 2.554410 3.030365 3.785321 0.000000 3.445579 3.986211 5.697749 2.209886 2.792367 2.839178 1.105541 3.653742 3.309756 4.672179 4.415527 4.998732 5.442535 6.855220 3.247012 2.616199 3.828541 1.797733 0.000000 2.757797 2.679754 4.851210 2.201486 2.758615 3.506807 1.104562 2.972944 3.872182 4.158299 4.846525 4.970385 4.067909 6.164592 3.778994 3.811309 4.360990 1.794423 1.790446 0.000000 4.030193 4.610256 5.316102 2.778658 2.174994 2.559293 3.626195 3.429771 1.093105 3.911357 2.163344 3.430378 5.719878 6.180503 3.640141 2.187835 2.547808 4.414314 3.326532 4.296989 0.000000 5.834296 5.337899 4.650378 4.755743 3.453535 4.959774 5.490932 3.916531 2.173415 3.430189 1.095213 2.171237 6.195726 4.929222 6.061208 4.668127 4.773009 6.478912 5.117943 5.786826 2.489269 0.000000 0.998212 1.870582 4.560227 1.988716 2.585406 3.235962 2.633959 2.564753 3.969401 3.947338 4.960596 4.961633 2.596175 6.016066 3.434916 4.130238 3.561301 2.987797 3.646776 2.492630 4.497333 5.988648 0.000000 6.231652 4.662207 2.761257 5.502408 3.955974 6.289530 6.120379 3.457978 3.435195 2.184404 2.173913 1.093736 5.147974 2.545255 7.337281 6.307857 6.165592 7.207406 5.985428 5.962927 4.327776 2.496499 5.987698 0.000000 3.643993 2.063386 3.800416 4.495015 4.358608 5.852621 4.867400 3.355203 5.657369 4.090520 6.112614 5.460902 1.101191 5.114094 6.130276 6.688525 6.014058 5.322445 5.763423 4.186417 6.506816 7.195378 2.700898 6.197111 0.000000 4.470251 2.132730 2.214207 4.901986 4.165833 6.269169 5.405574 2.827616 5.177628 2.900837 5.213450 4.247988 1.099628 3.386043 6.827238 6.954998 6.307942 6.146627 6.065940 4.733464 6.188170 6.238359 3.623271 4.769409 1.812394 0.000000 3.307113 2.135364 3.363149 4.082374 3.637586 5.215673 4.984750 2.739112 4.724425 3.343675 5.080364 4.508608 1.106221 4.630607 5.677425 6.076811 5.067826 5.581779 5.795540 4.615641 5.569910 6.096277 2.666169 5.242029 1.810465 1.813236 0.000000 7.042806 4.731535 2.130843 6.515515 5.107030 7.668633 6.764486 4.079959 5.112082 2.760539 4.163944 2.838553 4.992384 1.106849 8.598850 7.787717 7.748819 7.832794 6.725524 6.226255 6.125305 4.686460 6.487141 2.350314 5.856964 4.243168 5.473526 0.000000 6.938868 4.802675 2.135317 6.651409 5.203574 7.699549 7.273312 4.141508 5.211249 2.796862 4.233408 2.871611 4.648309 1.107268 8.635767 7.979337 7.536698 8.310185 7.409396 6.839196 6.235317 4.747258 6.427809 2.332916 5.622130 3.854550 4.807112 1.810263 0.000000 7.190596 4.655080 2.047450 7.029643 5.753817 8.310924 7.357610 4.455074 6.095890 3.331499 5.345963 3.942543 4.388240 1.100014 9.138155 8.647128 8.335231 8.341461 7.569378 6.679435 7.177128 6.026048 6.477963 3.638981 5.124045 3.387633 4.897798 1.804738 1.804900 0.000000 C11H16O3 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 0 180.11589999999995 AuxInfo=1/0/N:6,7,14,13,11,9,12,5,10,8,4,1,3,2/E:(1,2)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:30OOOCC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s2s5;s5;s3s8;s9;s10s11;s2;s3;s6;s6;s6;s7;s7;s7;s9;s11;s1;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0945967 0.5126510 0.3869705 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= 6786 NPrTT= 34272 LenC2= 6394 LenP2D= 21552. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 4.73D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 170 170 170 170 170 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -653.299612290704 -653.361159460474 -0.061547169769 -653.531286813957 -0.170127353483 -653.551513152171 -0.020226338214 -653.565189198735 -0.013676046564 -653.566768801863 -0.001579603128 -653.566803961049 -0.000035159187 -653.566810044593 -0.000006083544 -653.566818156432 -0.000008111838 -653.566818396037 -0.000000239605 -653.566818466263 -0.000000070226 -653.566818584179 -0.000000117916 -653.566818588630 -0.000000004451 -653.566818589021 -0.000000000391 -653.566818589078 -0.000000000057 -653.566818589071 0.000000000007 -653.566818589 16 6.503470399144e+02 -3.409377856410e+03 1.163754552967e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383367. IVT= 109714 IEndB= 109714 NGot= 402653184 MDV= 291858590 LenX= 291858590 LenY= 291828565 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113282470. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 6.78D-15 1.08D-09 XBig12= 2.52D+02 9.49D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.78D-15 1.08D-09 XBig12= 7.30D+01 1.83D+00. 90 vectors produced by pass 2 Test12= 6.78D-15 1.08D-09 XBig12= 3.73D-01 4.91D-02. 90 vectors produced by pass 3 Test12= 6.78D-15 1.08D-09 XBig12= 1.03D-04 7.76D-04. 49 vectors produced by pass 4 Test12= 6.78D-15 1.08D-09 XBig12= 7.79D-09 7.86D-06. 4 vectors produced by pass 5 Test12= 6.78D-15 1.08D-09 XBig12= 6.03D-13 9.47D-08. 2 vectors produced by pass 6 Test12= 6.78D-15 1.08D-09 XBig12= 3.58D-16 2.10D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 415 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 164.468 -2.737 142.820 0.669 -2.515 83.651 271.214 -7.070 275.612 4.966 -9.299 131.969 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1452.100S 2018-04-24T05:14:19.000+02:00 -18.80124 -18.79080 -18.72601 -9.96965 -9.96211 -9.95922 -9.95333 -9.93997 -9.91370 -9.90944 -9.90680 -9.89960 -9.87217 -9.87210 -0.97942 -0.95515 -0.89859 -0.77775 -0.70957 -0.68986 -0.66712 -0.64404 -0.61783 -0.61019 -0.55913 -0.53667 -0.50559 -0.47887 -0.45416 -0.44409 -0.42981 -0.42179 -0.40990 -0.40349 -0.39254 -0.38666 -0.38059 -0.36385 -0.34842 -0.34546 -0.33351 -0.32624 -0.31939 -0.31028 -0.30058 -0.29427 -0.28322 -0.27929 -0.27226 -0.23301 -0.21092 -0.19517 -0.19097 -0.03726 -0.02824 0.01856 0.04965 0.08360 0.08436 0.09522 0.10013 0.10996 0.12438 0.13315 0.13831 0.14573 0.14909 0.15590 0.16013 0.16092 0.16821 0.17300 0.17858 0.18506 0.19392 0.19743 0.20297 0.20808 0.21704 0.22091 0.23427 0.24465 0.24938 0.25369 0.26721 0.27410 0.28871 0.29419 0.29939 0.30435 0.32136 0.33081 0.33535 0.34173 0.35292 0.35533 0.37992 0.38600 0.39121 0.39778 0.40477 0.40745 0.41500 0.42913 0.43554 0.45932 0.46171 0.48201 0.49978 0.51398 0.53086 0.55397 0.58467 0.60780 0.62888 0.63219 0.64057 0.66323 0.69829 0.72494 0.73708 0.77540 0.78090 0.82394 0.83904 0.86742 0.88861 0.91215 0.91649 0.93123 0.94831 0.96184 0.99115 1.01065 1.01800 1.03703 1.04381 1.06702 1.08790 1.09015 1.10550 1.11713 1.12801 1.14906 1.15484 1.16207 1.18906 1.20110 1.21097 1.23909 1.25594 1.30350 1.31539 1.38916 1.46618 1.71884 1.76693 1.78441 22.29563 22.50673 22.52391 22.55111 22.58908 22.61581 22.65044 22.66245 22.68738 22.71214 22.79168 41.54868 41.55314 41.57316 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O 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 -0.467842 -0.344199 -0.291909 0.126389 0.337287 -0.736230 -0.716039 0.071087 -0.389410 0.256047 -0.261578 -0.366612 -0.525228 -0.535053 0.241592 0.191061 0.235176 0.227925 0.211694 0.241480 0.243701 0.223530 0.363919 0.242843 0.230259 0.269680 0.227189 0.228042 0.221791 0.243410 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 C C C C C C C C C C C -0.103924 -0.344199 -0.291909 0.126389 0.337287 -0.068402 -0.034941 0.071087 -0.145709 0.256047 -0.038048 -0.123768 0.201900 0.158190 0.00000 1.61554298e+00 4.79310499e-01 8.42321487e-02 1.64468202e+02 -2.73657923e+00 1.42820280e+02 6.68556185e-01 -2.51509936e+00 8.36505264e+01 -8.4955 0.0001 0.0002 0.0005 9.8203 12.9687 44.1002 56.5478 95.4998 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 44.0636 56.5244 95.4870 107.6233 142.9341 160.5470 187.9827 217.3243 226.6323 261.8481 271.8538 284.3478 291.1893 305.0675 311.4087 338.7551 379.8671 422.5300 435.2898 489.8985 529.5349 551.3569 567.7159 607.2783 627.3829 647.3510 737.4704 754.3605 782.4101 805.5085 860.9287 868.1032 915.2707 940.1191 945.4876 954.4763 994.7084 1022.0023 1083.8169 1111.3580 1113.1703 1118.6069 1137.0267 1150.1353 1155.8650 1164.1072 1182.9811 1204.9422 1244.5519 1255.5879 1360.1849 1369.3799 1373.7016 1390.1714 1414.8149 1432.7928 1444.3030 1453.8045 1458.3512 1462.3645 1466.7010 1468.3149 1477.1749 1478.9482 1484.2877 1486.0366 1582.8869 1600.5623 2962.8746 2979.6431 2986.4231 2998.0899 3052.7102 3079.7102 3088.6557 3098.7824 3099.0666 3105.6459 3124.1281 3134.7472 3136.9646 3161.9558 3173.6251 3435.1269 3.2558 3.2411 2.5083 3.0232 1.9695 2.1312 2.3090 1.8899 1.1584 1.7808 1.2434 2.9462 2.6062 2.9088 3.4391 4.0840 3.2258 4.0233 3.5522 5.0308 3.3805 3.1714 4.7162 3.9771 1.3100 3.6148 1.8669 4.6172 2.6281 5.0252 3.4119 1.4358 1.7706 2.4385 4.4779 1.3385 1.3553 4.7593 2.2852 1.2568 1.2415 2.3651 2.0108 1.5190 1.4737 2.0472 1.6890 1.5799 2.3650 2.7912 1.7452 1.2489 4.8878 1.2664 1.3294 1.2767 1.4347 1.3658 1.3769 1.1003 1.0509 1.2626 1.1124 1.0925 1.0604 1.0720 5.9746 7.6314 1.0326 1.0344 1.0327 1.0353 1.1041 1.0996 1.1008 1.0998 1.0996 1.1001 1.0998 1.1051 1.0865 1.0911 1.0975 1.0636 0.0037 0.0061 0.0135 0.0206 0.0237 0.0324 0.0481 0.0526 0.0351 0.0719 0.0541 0.1403 0.1302 0.1595 0.1965 0.2761 0.2743 0.4232 0.3966 0.7114 0.5585 0.5680 0.8956 0.8642 0.3038 0.8925 0.5982 1.5480 0.9479 1.9211 1.4900 0.6375 0.8739 1.2698 2.3585 0.7185 0.7901 2.9288 1.5815 0.9146 0.9064 1.7436 1.5316 1.1839 1.1600 1.6345 1.3927 1.3515 2.1583 2.5926 1.9023 1.3798 5.4343 1.4420 1.5678 1.5442 1.7634 1.7008 1.7253 1.3864 1.3320 1.6039 1.4301 1.4080 1.3765 1.3947 8.8197 11.5187 5.3407 5.4108 5.4266 5.4828 6.0623 6.1447 6.1875 6.2220 6.2223 6.2513 6.3244 6.3984 6.2993 6.4270 6.5126 7.3949 2.9021 1.0484 7.9639 7.6182 1.2118 0.7025 4.4119 0.5826 0.0555 0.9007 0.2052 2.7211 1.3559 0.1952 9.1779 6.0942 8.8723 1.2397 10.3593 4.0719 1.9365 8.3229 0.7370 11.3246 191.4797 33.8003 42.2865 10.0433 28.4976 9.9868 14.3715 1.3485 7.0184 30.0731 23.8813 0.6546 13.0266 103.9481 56.3123 0.4197 5.9103 15.1399 18.9797 7.0819 1.1938 35.5388 35.9755 24.1027 106.0098 88.6102 69.5733 20.1950 29.6472 18.7747 17.5960 16.8222 82.1691 40.9610 25.2795 3.4923 13.1951 33.2393 5.9620 3.2764 20.8355 8.5658 19.8689 16.4911 66.8657 22.4061 62.0484 17.6487 43.7279 18.4912 22.8112 34.3359 29.6587 34.5957 22.2250 9.8886 5.0843 13.6946 16.0729 72.8341 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 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