Gaussian 09 GINC-KIMIK2035 CBGUSER 000254344 EM64L-G09RevD.01 14-Feb-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 284.1788999999998 0 1 AuxInfo=1/0/N:21,22,19,20,18,14,15,16,17,8,9,11,12,6,13,10,7,5,4,2,3,1/E:(1,2)(8,9)(12,13)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:36OOOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;s1s6;;s1s8;s4s7;s2s6;s3s6;s5s8s10;s8;s9;s11;s12;s16s17;s14;s15s19;s2;s3;s14;s15;s16;s17;s18;s19;s20;s4;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27842.inp" -scrdir="/scratch/" chk=000254344.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000254344 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 3 4 4 5 6 6 6 7 8 8 8 9 10 11 12 14 14 15 15 16 16 17 17 18 19 19 20 21 21 21 22 22 22 7 9 11 21 12 22 10 30 13 7 11 12 10 9 13 14 15 13 16 17 19 23 20 24 18 25 18 26 27 20 28 29 31 32 33 34 35 36 1.406 1.3827 1.3633 1.4471 1.3633 1.4471 1.367 1.0004 1.2073 1.4526 1.42 1.42 1.3581 1.4018 1.4785 1.4123 1.4092 1.4984 1.4101 1.4101 1.3881 1.0953 1.3882 1.0883 1.3915 1.0881 1.3915 1.0881 1.0925 1.41 1.089 1.092 1.0941 1.0992 1.0951 1.0992 1.0941 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A57 A58 A59 A60 A61 7 11 12 10 7 7 11 1 1 6 9 9 13 1 1 8 4 4 7 2 2 6 3 3 6 5 5 8 8 8 19 9 9 20 11 11 18 12 12 18 16 16 17 14 14 20 15 15 19 2 2 2 31 31 32 3 3 3 34 34 35 1 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 9 21 22 30 11 12 12 6 10 10 13 14 14 8 15 15 7 13 13 6 16 16 6 17 17 8 10 10 19 23 23 20 24 24 18 25 25 18 26 26 17 27 27 20 28 28 19 29 29 31 32 33 32 33 33 34 35 36 35 36 36 118.0024 122.1711 122.1705 110.8926 121.974 121.9768 116.0486 110.3978 121.8602 127.742 121.5027 117.9374 120.5599 123.1692 114.2838 122.547 123.8676 112.4063 123.7261 128.2629 109.6292 122.0839 128.2638 109.6273 122.0848 124.2653 123.9954 111.7394 120.3869 118.3675 121.2456 117.9749 119.8137 122.2114 119.5561 118.9453 121.4959 119.5554 118.944 121.4979 120.5639 119.7165 119.7181 120.3494 120.1966 119.4539 120.8044 119.7928 119.4027 109.7784 101.2742 110.9156 110.7495 112.711 110.8411 101.274 109.7804 110.9137 110.7505 110.8408 112.7105 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 9 9 7 7 21 21 11 11 11 22 22 12 12 12 30 30 11 11 12 12 7 7 12 12 7 7 11 11 1 1 6 6 13 13 14 14 9 9 14 14 9 9 13 13 1 1 8 8 4 4 7 7 2 2 6 6 3 3 6 6 8 8 23 23 9 9 24 24 11 11 25 25 12 12 26 26 14 14 28 28 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 7 7 9 9 11 11 21 21 21 12 12 22 22 22 10 10 7 7 7 7 11 11 11 11 12 12 12 12 10 10 10 10 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 20 20 20 20 6 10 8 15 6 16 31 32 33 6 17 34 35 36 7 13 1 10 1 10 2 16 2 16 3 17 3 17 4 13 4 13 1 15 1 15 5 10 5 10 19 23 19 23 20 24 20 24 5 8 5 8 18 25 18 25 18 26 18 26 20 28 20 28 19 29 19 29 17 27 17 27 16 27 16 27 15 29 15 29 179.9862 -0.0213 0.0238 -179.9791 8.0292 -173.7467 -73.2438 169.6535 51.9721 -8.0269 173.7494 -169.6655 73.2299 -51.9853 0.0731 -179.939 -89.8738 90.1342 89.8416 -90.1504 1.4406 -176.5851 -178.2907 3.6836 -1.4405 176.5847 178.2908 -3.684 179.9832 -0.0033 -0.0256 179.9878 -0.0016 -179.9985 179.9967 -0.0002 179.9787 -0.0209 -0.0196 179.9809 0.0005 -179.9991 179.9988 -0.0008 -179.9971 0.0035 0.0 -179.9993 0.0361 -179.9643 -179.976 0.0236 179.8872 0.4815 -1.7585 178.8358 -179.8869 -0.4788 1.7592 -178.8327 -0.0005 179.9997 179.999 -0.0008 -0.0001 -179.9996 179.9992 -0.0003 -0.3854 -179.9359 179.0047 -0.5458 0.385 179.9356 -179.0074 0.5431 0.0004 179.9999 -179.9999 -0.0003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 189 216 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 36 36 36 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= 12880 NPrTT= 66934 LenC2= 11570 LenP2D= 37550. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 5.40D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00291 0.01064 0.01074 0.01333 0.01444 0.01656 0.01712 0.01774 0.01871 0.01918 0.01974 0.01976 0.01983 0.02035 0.02047 0.02062 0.02066 0.02097 0.02098 0.02105 0.02129 0.02131 0.02140 0.02169 0.02185 0.02248 0.02502 0.02699 0.03901 0.09971 0.10003 0.10635 0.10693 0.15312 0.15643 0.15982 0.15996 0.16000 0.16000 0.16000 0.16002 0.16005 0.16009 0.16037 0.16119 0.16217 0.16880 0.19109 0.21997 0.22094 0.22504 0.23289 0.23519 0.24643 0.24810 0.24846 0.24957 0.24979 0.24998 0.25044 0.25282 0.26377 0.30016 0.33705 0.33776 0.33780 0.34131 0.34209 0.34214 0.34349 0.34433 0.34526 0.34584 0.34931 0.35006 0.35036 0.35063 0.36442 0.37118 0.38598 0.38783 0.39303 0.39633 0.39763 0.41109 0.42538 0.43469 0.44051 0.44386 0.46229 0.46460 0.46713 0.47437 0.47769 0.48035 0.49494 0.50526 0.51322 0.51398 0.59006 0.80148 0.86348 RFO step: Lambda=-2.27865232D-07. 1 2 3 0.00144311 0.00000250 0.00000000 0.00000153 0.00000017 0.00000017 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 R32 R33 R34 R35 R36 R37 R38 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 A57 A58 A59 A60 A61 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 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 2.66897 2.65434 2.64568 2.78554 2.64486 2.78513 2.62723 1.88093 2.39970 2.80814 2.72097 2.72016 2.61706 2.68392 2.80960 2.68835 2.67144 2.80301 2.67475 2.67562 2.65134 2.06934 2.65658 2.06744 2.65991 2.06543 2.65935 2.06545 2.06932 2.69126 2.06858 2.06960 2.08516 2.08039 2.08586 2.08041 2.08523 2.08595 2.07561 2.13481 2.13882 1.91856 2.11313 2.11608 2.04682 2.01970 2.12911 2.13438 2.11873 2.06156 2.10290 2.12119 2.03273 2.12927 2.13127 2.01410 2.13782 2.19404 1.97381 2.11349 2.19681 1.97179 2.11284 2.14749 2.15179 1.98390 2.10566 2.04795 2.12957 2.07137 2.08409 2.12773 2.09267 2.05978 2.13073 2.09325 2.05934 2.13058 2.10605 2.08851 2.08841 2.09506 2.09743 2.09070 2.10346 2.08618 2.09355 1.94004 1.82328 1.94201 1.91107 1.92131 1.92394 1.82225 1.94099 1.94292 1.91031 1.92304 1.92201 -3.14143 0.00229 -0.00190 3.13968 0.54319 -2.66344 -1.48769 2.73606 0.66039 -0.51894 2.68599 -2.74536 1.47942 -0.67090 -0.00147 3.14098 -1.63738 1.50209 1.63596 -1.50776 0.10533 -2.96639 3.12022 0.04849 -0.10675 2.96677 -3.12141 -0.04789 -3.14101 -0.00034 0.00285 -3.13967 -0.00039 3.14121 -3.14140 0.00020 -3.14081 0.00217 0.00019 -3.14002 -0.00047 3.14068 -3.14148 -0.00033 -3.14145 0.00011 0.00014 -3.14149 -0.00131 3.13890 3.14115 -0.00183 -3.09456 0.05098 -0.01462 3.13091 3.09513 -0.04902 0.01345 -3.13071 0.00039 -3.14138 -3.14074 0.00067 -0.00022 3.14139 3.14141 -0.00016 -0.02201 -3.14155 3.11547 -0.00407 0.02260 -3.14105 -3.11632 0.00321 -0.00004 3.14153 -3.14145 0.00012 0.00003 -0.00003 -0.00004 -0.00005 -0.00009 -0.00003 0.00001 0.00001 0.00007 -0.00008 -0.00002 -0.00004 -0.00001 -0.00003 -0.00004 -0.00002 -0.00001 -0.00004 -0.00001 -0.00001 -0.00003 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 -0.00002 -0.00001 0.00000 -0.00003 -0.00001 0.00000 -0.00003 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00012 -0.00002 0.00006 -0.00004 -0.00002 -0.00002 -0.00003 0.00005 -0.00001 0.00000 0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00007 -0.00008 0.00001 -0.00002 0.00000 0.00003 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00003 -0.00003 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00003 -0.00006 -0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00001 -0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00021 -0.00001 -0.00006 0.00000 -0.00006 0.00000 -0.00017 -0.00002 -0.00011 0.00003 -0.00003 -0.00004 0.00003 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0.00010 0.00006 0.00006 0.00002 0.00026 -0.00019 0.00030 -0.00015 -0.00001 0.00001 -0.00005 -0.00003 -0.00005 -0.00004 -0.00001 0.00000 -0.00033 0.00011 -0.00027 0.00017 0.00034 0.00034 0.00000 0.00000 -0.00007 -0.00009 0.00005 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00004 -0.00008 -0.00005 -0.00008 0.00002 0.00005 0.00005 0.00008 0.00001 0.00001 0.00000 0.00000 0.00030 -0.00005 -0.00001 -0.00006 -0.00008 -0.00003 0.00018 0.00003 0.00017 -0.00022 -0.00007 -0.00006 -0.00004 -0.00002 -0.00013 -0.00002 0.00000 -0.00013 0.00002 0.00000 -0.00005 0.00000 -0.00004 -0.00001 -0.00003 -0.00002 0.00000 -0.00003 0.00000 -0.00004 -0.00002 -0.00001 -0.00008 -0.00003 0.00003 -0.00002 -0.00006 0.00001 -0.00003 0.00000 -0.00038 -0.00020 0.00016 -0.00011 -0.00006 -0.00024 -0.00016 0.00040 -0.00008 0.00002 0.00006 0.00009 -0.00004 -0.00005 -0.00006 -0.00004 0.00010 0.00013 -0.00016 0.00004 -0.00015 0.00003 0.00007 -0.00004 -0.00004 0.00008 0.00001 -0.00006 0.00005 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-0.00073 0.00107 -0.00017 -0.00007 -0.00030 0.00011 -0.00013 0.00023 0.00008 0.00021 0.00005 0.00096 -0.00024 0.00099 -0.00021 -0.00006 0.00000 -0.00009 -0.00003 -0.00016 -0.00011 -0.00001 0.00004 -0.00115 0.00006 -0.00093 0.00028 0.00050 0.00041 0.00037 0.00027 -0.00073 -0.00084 0.00038 0.00027 0.00003 0.00004 -0.00003 -0.00002 -0.00001 -0.00001 -0.00007 -0.00007 -0.00016 -0.00040 -0.00006 -0.00030 -0.00021 0.00003 -0.00010 0.00014 0.00001 0.00001 0.00000 0.00000 2.66906 2.65427 2.64561 2.78548 2.64472 2.78511 2.62724 1.88094 2.39977 2.80794 2.72086 2.72005 2.61705 2.68387 2.80951 2.68832 2.67143 2.80295 2.67476 2.67564 2.65129 2.06934 2.65654 2.06741 2.65988 2.06540 2.65934 2.06542 2.06932 2.69120 2.06856 2.06959 2.08508 2.08037 2.08586 2.08039 2.08516 2.08595 2.07566 2.13458 2.13824 1.91850 2.11323 2.11597 2.04677 2.01956 2.12901 2.13462 2.11866 2.06155 2.10298 2.12122 2.03268 2.12928 2.13134 2.01402 2.13783 2.19403 1.97376 2.11354 2.19657 1.97190 2.11290 2.14742 2.15177 1.98399 2.10566 2.04792 2.12960 2.07134 2.08415 2.12769 2.09268 2.05980 2.13070 2.09324 2.05939 2.13055 2.10600 2.08854 2.08844 2.09507 2.09743 2.09069 2.10347 2.08617 2.09354 1.94014 1.82324 1.94192 1.91100 1.92136 1.92397 1.82225 1.94117 1.94272 1.91021 1.92327 1.92190 -3.14133 0.00255 -0.00213 3.13960 0.54385 -2.66292 -1.48673 2.73708 0.66143 -0.52229 2.68380 -2.74538 1.47942 -0.67074 -0.00125 3.14142 -1.63640 1.50290 1.63753 -1.50636 0.10555 -2.96603 3.11987 0.04829 -0.10623 2.96604 -3.12034 -0.04807 -3.14108 -0.00064 0.00295 -3.13980 -0.00016 3.14129 -3.14119 0.00025 -3.13985 0.00192 0.00118 -3.14024 -0.00053 3.14068 -3.14157 -0.00036 3.14158 0.00000 0.00012 -3.14146 -0.00245 3.13896 3.14022 -0.00155 -3.09405 0.05139 -0.01426 3.13119 3.09440 -0.04986 0.01383 -3.13044 0.00042 -3.14135 -3.14076 0.00065 -0.00024 3.14138 3.14134 -0.00023 -0.02217 3.14124 3.11541 -0.00437 0.02239 -3.14102 -3.11642 0.00336 -0.00003 3.14154 -3.14145 0.00012 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000123 0.000024 0.007123 0.001444 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.545050e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 3 4 4 5 6 6 6 7 8 8 8 9 10 11 12 14 14 15 15 16 16 17 17 18 19 19 20 21 21 21 22 22 22 7 9 11 21 12 22 10 30 13 7 11 12 10 9 13 14 15 13 16 17 19 23 20 24 18 25 18 26 27 20 28 29 31 32 33 34 35 36 1.4124 1.4046 1.4 1.474 1.3996 1.4738 1.3903 0.9953 1.2699 1.486 1.4399 1.4394 1.3849 1.4203 1.4868 1.4226 1.4137 1.4833 1.4154 1.4159 1.403 1.095 1.4058 1.094 1.4076 1.093 1.4073 1.093 1.095 1.4242 1.0946 1.0952 1.1034 1.1009 1.1038 1.1009 1.1035 1.1038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A57 A58 A59 A60 A61 7 11 12 10 7 7 11 1 1 6 9 9 13 1 1 8 4 4 7 2 2 6 3 3 6 5 5 8 8 8 19 9 9 20 11 11 18 12 12 18 16 16 17 14 14 20 15 15 19 2 2 2 31 31 32 3 3 3 34 34 35 1 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 9 21 22 30 11 12 12 6 10 10 13 14 14 8 15 15 7 13 13 6 16 16 6 17 17 8 10 10 19 23 23 20 24 24 18 25 25 18 26 26 17 27 27 20 28 28 19 29 29 31 32 33 32 33 33 34 35 36 35 36 36 118.9238 122.3158 122.5454 109.9251 121.0735 121.2425 117.2742 115.7201 121.9891 122.2907 121.3941 118.1185 120.4874 121.5354 116.4667 121.998 122.1125 115.3993 122.4882 125.7094 113.0908 121.0941 125.8678 112.9754 121.0567 123.0423 123.2883 113.6693 120.6457 117.3388 122.0155 118.6807 119.4093 121.91 119.9009 118.0169 122.0818 119.9346 117.9918 122.0735 120.6679 119.6631 119.6571 120.0378 120.1741 119.788 120.5193 119.529 119.9516 111.1559 104.4662 111.2687 109.4963 110.0832 110.2336 104.4072 111.2106 111.321 109.4526 110.1818 110.1229 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 9 9 7 7 21 21 11 11 11 22 22 12 12 12 30 30 11 11 12 12 7 7 12 12 7 7 11 11 1 1 6 6 13 13 14 14 9 9 14 14 9 9 13 13 1 1 8 8 4 4 7 7 2 2 6 6 3 3 6 6 8 8 23 23 9 9 24 24 11 11 25 25 12 12 26 26 14 14 28 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 7 7 9 9 11 11 21 21 21 12 12 22 22 22 10 10 7 7 7 7 11 11 11 11 12 12 12 12 10 10 10 10 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 20 20 20 6 10 8 15 6 16 31 32 33 6 17 34 35 36 7 13 1 10 1 10 2 16 2 16 3 17 3 17 4 13 4 13 1 15 1 15 5 10 5 10 19 23 19 23 20 24 20 24 5 8 5 8 18 25 18 25 18 26 18 26 20 28 20 28 19 29 19 29 17 27 17 27 16 27 16 27 15 29 15 -179.9906 0.1311 -0.1091 179.8904 31.1224 -152.6037 -85.2383 156.7649 37.8375 -29.7333 153.8956 -157.2974 84.7643 -38.4395 -0.0843 179.9651 -93.8147 86.0631 93.7338 -86.3883 6.035 -169.9619 178.7754 2.7785 -6.1161 169.9834 -178.8435 -2.744 -179.9666 -0.0195 0.1631 -179.8898 -0.0225 179.978 -179.9889 0.0116 -179.9549 0.1242 0.0108 -179.9101 -0.0269 179.9478 -179.9936 -0.0189 180.0084 0.0061 0.008 -179.9944 -0.075 179.8457 179.9746 -0.1047 -177.305 2.9211 -0.8379 179.3881 177.338 -2.8089 0.7706 -179.3762 0.0226 -179.9881 -179.9509 0.0384 -0.0127 179.9885 179.9897 -0.0091 -1.2612 180.0025 178.5033 -0.2331 1.2948 -179.9688 -178.5522 0.1842 -0.0024 179.9965 -179.9917 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 284.1788999999998 AuxInfo=1/0/N:21,22,19,20,18,14,15,16,17,8,9,11,12,6,13,10,7,5,4,2,3,1/E:(1,2)(8,9)(12,13)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:36OOOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;s1s6;;s1s8;s4s7;s2s6;s3s6;s5s8s10;s8;s9;s11;s12;s16s17;s14;s15s19;s2;s3;s14;s15;s16;s17;s18;s19;s20;s4;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.581868 0.000000 3.581423 4.974665 0.000000 3.690132 4.069325 4.070409 0.000000 4.139918 5.759603 5.759343 2.707300 0.000000 2.347507 2.504551 2.504551 3.009110 4.912944 0.000000 1.406037 3.037932 3.037992 2.404669 3.620663 1.452624 0.000000 2.449100 5.175165 5.175249 3.680268 2.377671 4.251509 2.810669 0.000000 1.382745 4.618907 4.618862 4.138347 3.628394 3.637346 2.390513 1.401821 0.000000 2.416057 3.747429 3.747705 1.367013 2.392848 2.523838 1.358115 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H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13233 0.85923 0.94724 0.92200 1.04249 1.25483 1.14907 0.16926 0.45334 0.31967 1.13225 0.85940 0.94282 0.88210 1.06911 1.08611 1.30664 0.21998 0.27714 0.46613 1.13225 0.85940 0.94282 0.88211 1.06809 1.08996 1.30380 0.21880 0.28130 0.46318 1.13230 0.85938 0.95263 0.89253 1.03654 1.30601 1.11790 0.21774 0.50525 0.33578 1.13244 0.85921 0.97461 0.83834 1.28259 0.98319 1.14164 0.37257 0.33733 0.23509 1.17408 0.81392 0.72829 0.38332 0.89353 0.89611 0.90403 -0.07026 -0.04375 0.30254 1.17426 0.81368 0.75182 0.37640 0.88779 0.87866 0.81793 -0.05244 0.31385 0.02828 1.17426 0.81380 0.75015 0.43829 0.93141 0.81153 0.90676 -0.10212 0.24866 -0.17359 1.17437 0.81368 0.77357 0.32648 0.75938 0.82466 0.98249 0.04912 0.19830 -0.06774 1.17431 0.81384 0.75912 0.35333 0.90770 0.84273 0.83061 0.02682 0.21565 0.02027 1.17443 0.81374 0.77613 0.32762 0.93693 0.80115 0.80453 -0.06015 0.03955 0.18378 1.17443 0.81374 0.77613 0.32760 0.93630 0.80454 0.80176 -0.06032 0.03639 0.18705 1.17441 0.81374 0.78216 0.28677 0.91293 0.74145 0.89990 0.13670 0.17129 0.06032 1.17437 0.81398 0.75490 0.55669 0.92183 0.73815 0.96138 0.09325 0.21370 0.12468 1.17431 0.81404 0.75039 0.53595 0.93696 0.78108 0.92721 0.04752 0.23968 0.16566 1.17428 0.81406 0.74476 0.55145 0.89477 0.94507 0.81267 0.10441 0.12012 0.24974 1.17428 0.81406 0.74476 0.55147 0.89467 0.94576 0.81208 0.10379 0.12494 0.24553 1.17440 0.81409 0.75698 0.51930 0.94646 0.92618 0.74498 0.13513 -0.07828 0.23351 1.17436 0.81411 0.75247 0.53918 0.95032 0.76281 0.91468 0.15794 0.23915 -0.04553 1.17440 0.81410 0.75785 0.53359 0.92690 0.74312 0.94352 -0.00555 0.23375 0.08615 1.17431 0.81419 0.74905 0.69899 0.70847 0.96445 0.98265 0.05739 0.19886 0.19342 1.17431 0.81419 0.74906 0.69894 0.70766 0.96572 0.98219 0.05707 0.20062 0.19195 0.50978 0.21089 0.51304 0.21333 0.51317 0.22519 0.51317 0.22518 0.51745 0.24867 0.51761 0.24096 0.51656 0.24326 0.47307 0.15017 0.51794 0.23608 0.51453 0.24437 0.51619 0.23376 0.51453 0.24439 0.51794 0.23609 0.51618 0.23374 -0.6495 -0.2739 3.8878 3.9511 -115.5056 -123.3243 -135.4572 0.9490 -13.7097 0.8963 9.2567 1.4381 -10.6948 0.9490 -13.7097 0.8963 -63.8566 6.8844 -28.6132 -19.6818 -0.3862 7.7557 -14.7799 -2.1539 -30.1644 -0.4233 -4686.4779 -1342.0421 -1346.7268 3.0900 -8.4063 -2.1332 4.8347 -123.3570 -4.3122 -1216.9115 -1112.9696 -470.3638 -7.2035 35.6844 15.4823 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 0 0 0 0 284.1788999999998 AuxInfo=1/0/N:21,22,19,20,18,14,15,16,17,8,9,11,12,6,13,10,7,5,4,2,3,1/E:(1,2)(8,9)(12,13)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:36OOOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;s1s6;;s1s8;s4s7;s2s6;s3s6;s5s8s10;s8;s9;s11;s12;s16s17;s14;s15s19;s2;s3;s14;s15;s16;s17;s18;s19;s20;s4;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.655032 0.000000 3.660394 5.038319 0.000000 3.727196 3.911853 3.922454 0.000000 4.200155 5.679890 5.697634 2.783373 0.000000 2.454502 2.527164 2.528184 2.918840 4.939399 0.000000 1.412358 3.029720 3.035994 2.428530 3.677210 1.486002 0.000000 2.465140 5.167765 5.179167 3.743705 2.425277 4.314594 2.830650 0.000000 1.404615 4.688206 4.695398 4.215935 3.701992 3.752925 2.426238 1.420272 0.000000 2.446437 3.668991 3.681369 1.390268 2.424937 2.514935 1.384891 2.486227 2.825885 0.000000 3.380288 1.400034 3.788027 3.550510 5.712088 1.439873 2.547576 5.207839 4.645866 3.392378 0.000000 3.381508 3.787399 1.399599 3.554454 5.718662 1.439446 2.549325 5.211376 4.647645 3.396899 2.458616 0.000000 2.930295 4.779891 4.795373 2.429406 1.269868 3.891024 2.514912 1.486775 2.535281 1.483288 4.745657 4.751210 0.000000 3.740935 6.445553 6.456908 4.948197 2.905432 5.734363 4.252053 1.422614 2.438342 3.813370 6.596693 6.600127 2.525970 0.000000 2.396102 5.635015 5.638821 5.627986 4.901390 4.847854 3.693848 2.478593 1.413663 4.237720 5.661292 5.661605 3.841518 2.840378 0.000000 4.684864 2.349008 4.223477 4.498683 6.936264 2.486299 3.841611 6.585861 6.005356 4.620797 1.415414 2.831928 6.042716 7.987060 6.974418 0.000000 4.685720 4.223372 2.347468 4.502219 6.942141 2.485868 3.842861 6.588921 6.006832 4.624428 2.831116 1.415876 6.047443 7.990195 6.974690 2.445875 0.000000 5.209243 3.659969 3.658740 4.890926 7.461700 2.860788 4.336707 7.166606 6.572807 5.114138 2.443551 2.444111 6.585185 8.588586 7.539510 1.407562 1.407266 0.000000 4.211248 7.162823 7.171154 6.183934 4.307139 6.502463 5.077537 2.455018 2.807515 4.939483 7.347207 7.349319 3.815201 1.403027 2.457217 8.740655 8.742652 9.351310 0.000000 3.683938 6.808958 6.813930 6.466198 5.132105 6.127360 4.850566 2.841078 2.425338 5.107026 6.942350 6.943086 4.327853 2.448900 1.405801 8.292283 8.292996 8.883737 1.424154 0.000000 3.082486 1.474043 5.546370 4.263656 5.295392 3.097848 2.956930 4.365946 3.816115 3.601895 2.517808 4.503706 4.327412 5.494235 4.583766 3.694871 5.246251 4.915940 6.051124 5.655614 0.000000 3.090325 5.547324 1.473828 4.254903 5.294218 3.099008 2.957081 4.367978 3.821779 3.599115 4.507140 2.520010 4.327521 5.495773 4.590815 5.251603 3.699623 4.921353 6.053955 5.660782 5.675585 0.000000 4.616056 7.018213 7.032041 5.065761 2.560634 6.360244 4.881780 2.157275 3.418444 4.154738 7.200007 7.204543 2.697527 1.095049 3.934990 8.570001 8.574192 9.168078 2.190123 3.455784 6.145197 6.145780 0.000000 2.594801 5.657251 5.657685 6.202400 5.846574 4.891058 4.004609 3.458865 2.171237 4.834170 5.624174 5.623149 4.705856 3.934161 1.094040 6.836275 6.835321 7.363478 3.460639 2.190693 4.645347 4.654490 5.028512 0.000000 5.482018 2.499505 5.316392 5.232539 7.623054 3.460125 4.698009 7.321263 6.753978 5.409996 2.156701 3.924479 6.778283 8.688473 7.677094 1.092977 3.447555 2.193181 9.426049 8.972686 3.889264 6.323635 9.254550 7.514298 0.000000 5.483488 5.316308 2.496820 5.237594 7.632339 3.459592 4.699823 7.326160 6.756447 5.415346 3.923684 2.156847 6.785641 8.693607 7.677770 3.447563 1.092989 2.192836 9.429444 8.974063 6.317961 3.893918 9.261386 7.513086 4.371055 0.000000 6.289827 4.517824 4.515978 5.840542 8.481880 3.955809 5.430406 8.259510 7.660949 6.168949 3.434456 3.434913 7.646997 9.681780 8.600370 2.169318 2.168988 1.095037 10.443953 9.955754 5.838143 5.843959 10.249600 8.378000 2.530137 2.529612 0.000000 5.305673 8.187147 8.195675 7.110186 4.977613 7.587140 6.150567 3.447268 3.902134 5.925432 8.420313 8.422493 4.694739 2.170397 3.444206 9.819123 9.821243 10.439762 1.094644 2.185270 7.035101 7.037322 2.533829 4.363561 10.487954 10.491578 11.533124 0.000000 4.560303 7.634887 7.637981 7.540013 6.206776 7.013667 5.817673 3.936252 3.419858 6.170706 7.789561 7.789523 5.423026 3.439056 2.166411 9.105934 9.105950 9.691224 2.187480 1.095183 6.427474 6.433125 4.363595 2.523989 9.759907 9.760193 10.742990 2.514756 0.000000 3.885080 3.496029 3.503088 0.995345 3.768694 2.411213 2.477047 4.451146 4.662471 1.966400 2.906377 2.909066 3.282560 5.748834 6.040635 3.653529 3.656029 3.960723 6.905428 7.026594 4.169040 4.159602 5.967981 6.465254 4.414685 4.417973 4.874976 7.882354 8.068624 0.000000 2.873804 2.136436 5.570019 3.655338 4.294150 3.257936 2.661060 3.539301 3.299208 2.928440 3.020741 4.693184 3.413027 4.615190 4.228607 4.325073 5.616190 5.459025 5.313527 5.146966 1.103420 5.565557 5.165909 4.548342 4.630274 6.661652 6.440158 6.268006 6.017285 3.803567 0.000000 4.095557 2.048300 6.609529 5.176772 6.078162 4.132646 4.052336 5.199747 4.689336 4.603450 3.330419 5.509594 5.209304 6.187590 5.293381 4.278957 6.121486 5.605573 6.656315 6.255372 1.100895 6.761322 6.803370 5.307641 4.201886 7.204435 6.423128 7.568504 6.938084 5.082834 1.800094 0.000000 2.532255 2.138115 5.250111 4.709361 5.610925 3.015659 2.850878 4.228643 3.349077 3.812699 2.723069 4.316072 4.493182 5.346561 3.891318 3.903018 5.136826 4.966485 5.703040 5.075124 1.103789 5.212703 6.152301 3.755078 4.235321 6.154100 5.914352 6.715222 5.756778 4.611623 1.808958 1.808546 0.000000 4.101863 6.610172 2.047336 5.172038 6.082405 4.133344 4.053188 5.204101 4.694914 4.604082 5.512434 3.332184 5.213591 6.191652 5.299066 6.126476 4.283599 5.610803 6.660293 6.260034 6.759702 1.100907 6.807677 5.313943 7.209812 4.206884 6.428964 7.572053 6.942506 5.076627 6.659546 7.839294 6.252184 0.000000 2.900585 5.572543 2.136954 3.639882 4.295310 3.261497 2.670142 3.557641 3.326710 2.928271 4.696908 3.020685 3.420227 4.633060 4.259730 5.617893 4.323483 5.458184 5.336351 5.175336 5.577239 1.103458 5.178836 4.581528 6.663650 4.626790 6.438252 6.289313 6.046643 3.785995 5.254647 6.671871 5.234900 1.799650 0.000000 2.524444 5.253240 2.138609 4.693180 5.590706 3.017403 2.839980 4.207907 3.333132 3.796457 4.324021 2.730534 4.473765 5.324237 3.878152 5.151578 3.918406 4.983794 5.682138 5.058393 5.205889 1.103835 6.129300 3.748747 6.169600 4.251810 5.933904 6.693692 5.742088 4.599736 5.209012 6.248856 4.566703 1.808024 1.809465 0.000000 0.5071569 0.1980929 0.1927707 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= 241 242 242 242 242 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 12880 NPrTT= 66934 LenC2= 11519 LenP2D= 37233. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 5.46D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 241 242 242 242 242 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1030.61336487940 -1030.40889796305 0.204466916350 -1030.80326008347 -0.394362120421 -1030.82139013169 -0.018130048218 -1030.94973957288 -0.128349441191 -1030.96092831936 -0.011188746478 -1030.96253654621 -0.001608226845 -1030.96285466175 -0.000318115540 -1030.96289120706 -0.000036545316 -1030.96284292066 0.000048286400 -1030.96284223880 0.000000681863 -1030.96284346035 -0.000001221555 -1030.96284349893 -0.000000038571 -1030.96284367559 -0.000000176666 -1030.96284368220 -0.000000006613 -1030.96284368242 -0.000000000216 -1030.96284368243 -0.000000000008 -1030.96284368247 -0.000000000040 -1030.96284368 18 1.027385058685e+03 -6.037761025434e+03 2.164476903722e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604236. IVT= 206110 IEndB= 206110 NGot= 939524096 MDV= 462638861 LenX= 462638861 LenY= 462576916 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.55538471e-01 -1.07769069e-01 1.52955891e+00 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 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001375203 0.000084703 -0.000230561 -0.004753243 0.014482838 0.000081029 -0.004794112 -0.014301476 -0.001994125 0.021299211 0.000959158 -0.014768927 -0.038482062 0.005605379 -0.077967562 0.010054991 0.000510043 -0.007276184 -0.003348064 -0.001003064 0.015770238 -0.002708977 0.000387698 -0.005577502 -0.002626565 -0.001162852 0.016007426 -0.019557755 0.000457512 -0.007539494 0.021914661 -0.000556107 0.000569103 0.021823145 0.000302825 0.000625528 0.042147284 -0.005445322 0.076384974 -0.004654254 0.000663309 -0.009438833 0.003117779 0.000016145 -0.000513446 0.002785501 -0.000717280 0.001272464 0.002694786 0.000512131 0.001337622 0.012802521 -0.000113184 0.001288867 -0.010667417 0.000019707 0.000249776 -0.008111653 -0.000777104 0.011497276 0.001898212 0.014318500 0.001554554 0.001938502 -0.014332249 -0.000419251 0.001315138 0.000044525 -0.000580853 0.002602785 -0.000167166 0.002356671 -0.000728985 0.003477511 0.000275086 -0.000739466 -0.003473960 -0.000213218 0.002021077 -0.000024527 0.000209031 -0.003954941 0.000019553 -0.000112337 -0.000850969 -0.000163437 0.002227988 -0.004162871 0.000160324 -0.001369723 -0.006806006 0.001360202 -0.003086247 -0.007914922 0.001550961 -0.000549308 -0.005076856 -0.000248267 0.001971064 -0.007919636 -0.001417329 -0.000758723 -0.006860286 -0.000939692 -0.003284607 -0.005071752 -0.000090009 0.002002207 0.077967562 0.013579594 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1030.98203170780 -1030.98240165133 -0.000369943526 -1030.98239617827 0.000005473058 -1030.98240360179 -0.000007423517 -1030.98240525418 -0.000001652388 -1030.98244351388 -0.000038259700 -1030.98244407720 -0.000000563324 -1030.98244389173 0.000000185470 -1030.98244412442 -0.000000232686 -1030.98244417371 -0.000000049296 -1030.98244417626 -0.000000002551 -1030.98244417645 -0.000000000188 -1030.98244417644 0.000000000014 -1030.98244417644 0.000000000002 -1030.98244418 14 1.026131439454e+03 -5.987429146832e+03 2.140160461603e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604236. IVT= 206110 IEndB= 206110 NGot= 939524096 MDV= 462638861 LenX= 462638861 LenY= 462576916 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.849720 -18.803746 -18.801119 -18.800697 -18.746005 -9.998883 -9.998260 -9.992523 -9.988150 -9.987877 -9.987416 -9.954239 -9.953984 -9.943411 -9.939365 -9.935986 -9.934278 -9.927701 -9.927359 -9.924153 -9.911803 -9.911740 -1.032676 -0.988286 -0.976134 -0.974416 -0.938498 -0.807474 -0.793426 -0.752030 -0.724573 -0.706550 -0.700336 -0.689858 -0.660713 -0.627757 -0.614092 -0.599472 -0.569073 -0.552840 -0.551461 -0.537542 -0.511574 -0.497609 -0.470104 -0.468909 -0.455020 -0.444218 -0.442071 -0.420304 -0.419211 -0.415724 -0.413369 -0.410573 -0.405233 -0.401590 -0.382063 -0.370801 -0.366507 -0.362882 -0.355917 -0.351301 -0.345580 -0.343495 -0.334616 -0.332016 -0.314213 -0.309745 -0.306545 -0.298666 -0.274258 -0.267046 -0.249957 -0.245401 -0.228794 -0.207210 -0.203743 -0.197036 -0.103493 -0.062424 -0.061555 -0.051043 -0.040617 0.022175 0.025980 0.035426 0.041048 0.041586 0.074796 0.084603 0.093141 0.100346 0.102881 0.105750 0.117370 0.121527 0.131645 0.136952 0.137753 0.144354 0.148454 0.154125 0.155875 0.166170 0.169331 0.181452 0.186977 0.192395 0.195883 0.199070 0.209556 0.210910 0.222443 0.223419 0.229421 0.240723 0.241539 0.255155 0.259765 0.269093 0.275587 0.281255 0.286075 0.291061 0.295171 0.301883 0.309912 0.317787 0.325595 0.329482 0.336751 0.343995 0.347581 0.351272 0.354080 0.356936 0.362426 0.369871 0.372296 0.374691 0.380040 0.384524 0.390063 0.398957 0.406773 0.410170 0.414287 0.420789 0.430932 0.436233 0.439549 0.441061 0.452741 0.467528 0.470678 0.501101 0.508143 0.512678 0.514736 0.526544 0.535107 0.555948 0.566667 0.575423 0.597017 0.601291 0.609913 0.618963 0.628580 0.632279 0.635759 0.676186 0.681984 0.682388 0.704126 0.724404 0.749080 0.768176 0.775203 0.782470 0.806785 0.837999 0.842694 0.850677 0.862675 0.871238 0.872552 0.890082 0.918702 0.919585 0.923240 0.943955 0.947930 0.954301 0.968259 0.989245 1.006506 1.029126 1.039719 1.045586 1.056232 1.072169 1.077755 1.090012 1.100464 1.111791 1.119239 1.130887 1.150133 1.164258 1.177433 1.194900 1.204638 1.211879 1.221592 1.245136 1.286485 1.303441 1.370852 1.444559 1.463264 1.687517 1.694948 1.770945 1.789680 1.885253 22.243912 22.407191 22.476947 22.511934 22.514690 22.532213 22.554783 22.555641 22.564011 22.605773 22.639030 22.653566 22.655716 22.693403 22.707584 22.756214 22.765147 41.504716 41.532406 41.553585 41.564832 41.588649 29.114383 29.116129 29.116450 29.116473 29.117286 15.954488 15.954080 15.954570 15.956492 15.956506 15.954139 15.958045 15.958045 15.953551 15.952013 15.955868 15.954160 15.954427 15.955496 15.955714 15.953883 15.953903 2.536473 2.555900 2.533553 2.555283 2.643682 1.586350 1.628615 1.791087 1.672432 1.714702 1.734184 1.721859 1.644607 1.680561 1.746225 1.719857 1.647835 1.647819 1.625779 1.526223 1.740664 1.502010 1.634352 1.547473 1.404615 1.424350 1.445609 1.243080 1.303093 1.447801 1.409832 1.376852 1.308692 1.314165 1.292410 1.932227 1.625527 2.402190 1.211700 1.318528 1.485807 1.401766 1.610416 1.766023 1.575666 1.756704 2.204301 2.105220 2.134288 1.548988 1.328035 1.519316 1.810118 1.981677 2.386692 1.836410 1.875431 1.604926 1.707073 1.632391 1.683667 1.929011 1.941438 2.075014 2.007943 1.932248 1.611853 1.613320 1.148408 1.995611 1.440620 2.044548 1.248604 1.277569 1.635369 1.230232 2.011054 1.689258 1.323332 1.488015 1.437105 1.513496 1.721952 1.958782 1.602753 1.724377 1.634828 1.281678 1.496634 1.115854 1.324358 1.445695 1.380353 1.874091 1.302844 1.621735 1.553307 1.701239 1.829461 1.243726 1.466548 1.893409 2.161349 1.353718 1.971502 1.587595 1.892302 1.982735 1.581412 2.158424 1.701065 1.728836 1.791867 1.659505 1.857084 1.682197 1.862074 1.904431 1.787806 1.886037 1.940218 1.933345 2.590264 2.050672 1.665083 1.659234 2.306751 2.077650 1.644147 2.126219 2.099788 2.111101 2.191752 1.566316 2.420608 1.665374 2.285251 1.939234 2.688439 1.840279 2.356122 2.036649 3.241775 3.322935 2.552099 2.101424 1.907251 2.225204 1.923735 2.530544 2.862693 2.947814 2.432485 2.594153 2.114500 2.665958 2.577758 2.615049 2.727516 2.672386 2.674049 2.531721 2.850267 2.658167 2.758627 2.851301 2.874356 2.738594 2.898292 2.897556 2.964204 2.931503 2.878960 2.752111 2.838768 2.864883 2.768106 2.838136 2.700796 2.904588 2.782214 2.805153 2.799564 2.742215 2.684780 2.871207 2.826619 2.736700 2.865421 2.639865 2.662690 2.998176 2.922614 3.021675 2.801061 2.769042 3.394623 2.939593 3.019144 5.197277 5.190604 5.340048 5.452951 5.488723 57.408567 57.406192 57.409125 57.398156 57.391417 57.404503 57.402189 57.406838 57.407941 57.402844 57.394673 57.405052 57.398110 57.396719 57.388228 57.382571 57.382248 105.846131 105.841584 105.842496 105.840345 105.838506 1.026131439454D+03 PT6754.400S 2018-02-14T10:30:34.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.249453 -0.241682 -0.241712 -0.356072 -0.157003 0.018187 0.009785 0.200857 0.165685 0.055630 0.202290 0.202369 0.020321 -0.352921 -0.372790 -0.411325 -0.411344 -0.172759 -0.259490 -0.207840 -0.541771 -0.541714 0.279330 0.273631 0.261640 0.261651 0.233880 0.241426 0.240180 0.376759 0.245983 0.241097 0.250050 0.241077 0.245971 0.250075 0.00000 -9.99888 -9.99826 -9.99252 -9.98815 -9.98788 -9.98742 -9.95424 -9.95398 -9.94341 -9.93937 -9.93599 -9.93428 -9.92770 -9.92736 -9.92415 -9.91180 -9.91174 -1.03268 -0.98829 -0.97613 -0.97442 -0.93850 -0.80747 -0.79343 -0.75203 -0.72457 -0.70655 -0.70034 -0.68986 -0.66071 -0.62776 -0.61409 -0.59947 -0.56907 -0.55284 -0.55146 -0.53754 -0.51157 -0.49761 -0.47010 -0.46891 -0.45502 -0.44422 -0.44207 -0.42030 -0.41921 -0.41572 -0.41337 -0.41057 -0.40523 -0.40159 -0.38206 -0.37080 -0.36651 -0.36288 -0.35592 -0.35130 -0.34558 -0.34349 -0.33462 -0.33202 -0.31421 -0.30975 -0.30655 -0.29867 -0.27426 -0.26705 -0.24996 -0.24540 -0.22879 -0.20721 -0.20374 -0.19704 -0.10349 -0.06242 -0.06156 -0.05104 -0.04062 0.02217 0.02598 0.03543 0.04105 0.04159 0.07480 0.08460 0.09314 0.10035 0.10288 0.10575 0.11737 0.12153 0.13164 0.13695 0.13775 0.14435 0.14845 0.15413 0.15587 0.16617 0.16933 0.18145 0.18698 0.19240 0.19588 0.19907 0.20956 0.21091 0.22244 0.22342 0.22942 0.24072 0.24154 0.25515 0.25977 0.26909 0.27559 0.28125 0.28608 0.29106 0.29517 0.30188 0.30991 0.31779 0.32559 0.32948 0.33675 0.34399 0.34758 0.35127 0.35408 0.35694 0.36243 0.36987 0.37230 0.37469 0.38004 0.38452 0.39006 0.39896 0.40677 0.41017 0.41429 0.42079 0.43093 0.43623 0.43955 0.44106 0.45274 0.46753 0.47068 0.50110 0.50814 0.51268 0.51474 0.52654 0.53511 0.55595 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AuxInfo=1/0/N:21,22,19,20,18,14,15,16,17,8,9,11,12,6,13,10,7,5,4,2,3,1/E:(1,2)(8,9)(12,13)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:36OOOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;s1s6;;s1s8;s4s7;s2s6;s3s6;s5s8s10;s8;s9;s11;s12;s16s17;s14;s15s19;s2;s3;s14;s15;s16;s17;s18;s19;s20;s4;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000254344 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C17H14O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 284.1788999999998 0 1 AuxInfo=1/0/N:21,22,19,20,18,14,15,16,17,8,9,11,12,6,13,10,7,5,4,2,3,1/E:(1,2)(8,9)(12,13)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:36OOOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;s1s6;;s1s8;s4s7;s2s6;s3s6;s5s8s10;s8;s9;s11;s12;s16s17;s14;s15s19;s2;s3;s14;s15;s16;s17;s18;s19;s20;s4;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20754.inp" -scrdir="/scratch/" chk=000254344-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 000254344 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000210 0.000058 0.031959 0.009125 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.978121e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1790.1547799504 248 584 248 78 78 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 36 36 36 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 0 0 0 0 284.1788999999998 AuxInfo=1/0/N:21,22,19,20,18,14,15,16,17,8,9,11,12,6,13,10,7,5,4,2,3,1/E:(1,2)(8,9)(12,13)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:36OOOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;s1s6;;s1s8;s4s7;s2s6;s3s6;s5s8s10;s8;s9;s11;s12;s16s17;s14;s15s19;s2;s3;s14;s15;s16;s17;s18;s19;s20;s4;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.655032 0.000000 3.660395 5.038319 0.000000 3.727197 3.911853 3.922455 0.000000 4.200156 5.679890 5.697634 2.783372 0.000000 2.454502 2.527164 2.528184 2.918840 4.939399 0.000000 1.412359 3.029721 3.035994 2.428530 3.677210 1.486002 0.000000 2.465140 5.167765 5.179167 3.743705 2.425278 4.314594 2.830649 0.000000 1.404615 4.688206 4.695399 4.215935 3.701991 3.752926 2.426237 1.420271 0.000000 2.446437 3.668991 3.681369 1.390268 2.424937 2.514935 1.384890 2.486226 2.825884 0.000000 3.380288 1.400034 3.788027 3.550510 5.712088 1.439873 2.547577 5.207838 4.645866 3.392378 0.000000 3.381509 3.787400 1.399599 3.554455 5.718662 1.439446 2.549325 5.211375 4.647646 3.396899 2.458616 0.000000 2.930296 4.779891 4.795373 2.429406 1.269868 3.891024 2.514912 1.486775 2.535281 1.483288 4.745657 4.751210 0.000000 3.740936 6.445554 6.456908 4.948197 2.905432 5.734363 4.252053 1.422614 2.438342 3.813370 6.596693 6.600127 2.525970 0.000000 2.396102 5.635016 5.638821 5.627986 4.901390 4.847854 3.693848 2.478592 1.413663 4.237720 5.661292 5.661606 3.841518 2.840378 0.000000 4.684863 2.349008 4.223477 4.498683 6.936264 2.486299 3.841612 6.585860 6.005356 4.620797 1.415414 2.831928 6.042716 7.987059 6.974418 0.000000 4.685719 4.223373 2.347467 4.502219 6.942141 2.485868 3.842861 6.588920 6.006832 4.624428 2.831116 1.415876 6.047443 7.990195 6.974690 2.445875 0.000000 5.209243 3.659969 3.658740 4.890926 7.461700 2.860787 4.336708 7.166606 6.572807 5.114138 2.443551 2.444111 6.585186 8.588586 7.539511 1.407562 1.407267 0.000000 4.211248 7.162823 7.171155 6.183934 4.307139 6.502463 5.077536 2.455018 2.807515 4.939483 7.347207 7.349319 3.815201 1.403027 2.457217 8.740654 8.742652 9.351310 0.000000 3.683938 6.808958 6.813931 6.466198 5.132105 6.127361 4.850566 2.841078 2.425338 5.107025 6.942349 6.943087 4.327853 2.448900 1.405800 8.292282 8.292996 8.883737 1.424154 0.000000 3.082486 1.474043 5.546371 4.263657 5.295392 3.097848 2.956931 4.365946 3.816115 3.601895 2.517808 4.503706 4.327413 5.494235 4.583767 3.694870 5.246251 4.915940 6.051124 5.655614 0.000000 3.090325 5.547324 1.473828 4.254903 5.294218 3.099008 2.957080 4.367978 3.821779 3.599114 4.507140 2.520010 4.327520 5.495773 4.590814 5.251603 3.699622 4.921353 6.053955 5.660782 5.675585 0.000000 4.616056 7.018213 7.032042 5.065760 2.560634 6.360245 4.881779 2.157275 3.418444 4.154738 7.200007 7.204544 2.697527 1.095048 3.934989 8.570001 8.574192 9.168078 2.190123 3.455784 6.145197 6.145780 0.000000 2.594801 5.657252 5.657685 6.202400 5.846574 4.891058 4.004608 3.458864 2.171237 4.834169 5.624174 5.623149 4.705857 3.934161 1.094040 6.836275 6.835321 7.363478 3.460639 2.190693 4.645348 4.654490 5.028512 0.000000 5.482018 2.499505 5.316392 5.232539 7.623054 3.460125 4.698009 7.321263 6.753978 5.409996 2.156702 3.924479 6.778283 8.688474 7.677094 1.092977 3.447555 2.193181 9.426049 8.972686 3.889263 6.323635 9.254551 7.514299 0.000000 5.483488 5.316309 2.496820 5.237595 7.632339 3.459592 4.699823 7.326160 6.756447 5.415346 3.923685 2.156846 6.785641 8.693607 7.677770 3.447564 1.092989 2.192837 9.429445 8.974063 6.317961 3.893918 9.261387 7.513086 4.371055 0.000000 6.289826 4.517824 4.515978 5.840542 8.481880 3.955808 5.430406 8.259509 7.660948 6.168948 3.434456 3.434912 7.646997 9.681779 8.600370 2.169318 2.168988 1.095036 10.443952 9.955753 5.838142 5.843959 10.249600 8.377999 2.530137 2.529612 0.000000 5.305673 8.187148 8.195675 7.110185 4.977613 7.587140 6.150567 3.447268 3.902134 5.925432 8.420313 8.422493 4.694739 2.170397 3.444206 9.819123 9.821243 10.439762 1.094644 2.185270 7.035102 7.037322 2.533828 4.363561 10.487955 10.491578 11.533124 0.000000 4.560304 7.634888 7.637981 7.540013 6.206777 7.013668 5.817673 3.936253 3.419858 6.170707 7.789562 7.789523 5.423027 3.439056 2.166411 9.105934 9.105950 9.691225 2.187480 1.095183 6.427474 6.433125 4.363596 2.523989 9.759908 9.760194 10.742990 2.514757 0.000000 3.885081 3.496029 3.503088 0.995345 3.768694 2.411213 2.477047 4.451146 4.662471 1.966400 2.906378 2.909067 3.282560 5.748833 6.040635 3.653529 3.656030 3.960723 6.905427 7.026594 4.169041 4.159601 5.967980 6.465254 4.414686 4.417974 4.874976 7.882354 8.068624 0.000000 2.873804 2.136437 5.570020 3.655337 4.294150 3.257936 2.661060 3.539300 3.299207 2.928439 3.020742 4.693185 3.413027 4.615189 4.228607 4.325073 5.616190 5.459026 5.313527 5.146965 1.103421 5.565557 5.165908 4.548342 4.630274 6.661653 6.440157 6.268005 6.017285 3.803567 0.000000 4.095557 2.048300 6.609530 5.176771 6.078162 4.132646 4.052336 5.199747 4.689335 4.603450 3.330419 5.509594 5.209304 6.187590 5.293381 4.278957 6.121486 5.605573 6.656314 6.255371 1.100895 6.761322 6.803370 5.307641 4.201887 7.204436 6.423128 7.568503 6.938085 5.082834 1.800094 0.000000 2.532254 2.138115 5.250111 4.709361 5.610924 3.015658 2.850877 4.228642 3.349076 3.812698 2.723069 4.316071 4.493181 5.346561 3.891319 3.903017 5.136825 4.966485 5.703040 5.075124 1.103788 5.212703 6.152300 3.755078 4.235321 6.154100 5.914351 6.715222 5.756778 4.611623 1.808958 1.808546 0.000000 4.101863 6.610172 2.047336 5.172039 6.082405 4.133345 4.053188 5.204101 4.694914 4.604082 5.512435 3.332184 5.213592 6.191652 5.299066 6.126477 4.283599 5.610804 6.660293 6.260035 6.759703 1.100908 6.807677 5.313943 7.209812 4.206884 6.428964 7.572053 6.942506 5.076628 6.659546 7.839294 6.252184 0.000000 2.900585 5.572543 2.136954 3.639883 4.295310 3.261497 2.670141 3.557641 3.326711 2.928271 4.696907 3.020685 3.420227 4.633060 4.259729 5.617893 4.323482 5.458184 5.336351 5.175336 5.577239 1.103457 5.178836 4.581528 6.663650 4.626790 6.438251 6.289313 6.046644 3.785995 5.254647 6.671871 5.234900 1.799650 0.000000 2.524445 5.253240 2.138609 4.693180 5.590706 3.017403 2.839980 4.207906 3.333132 3.796457 4.324021 2.730534 4.473765 5.324238 3.878152 5.151578 3.918406 4.983794 5.682139 5.058393 5.205889 1.103835 6.129300 3.748747 6.169600 4.251810 5.933904 6.693693 5.742089 4.599736 5.209011 6.248856 4.566702 1.808024 1.809465 0.000000 C17H14O5 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 0 0 0 0 284.1788999999998 AuxInfo=1/0/N:21,22,19,20,18,14,15,16,17,8,9,11,12,6,13,10,7,5,4,2,3,1/E:(1,2)(8,9)(12,13)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:36OOOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;s1s6;;s1s8;s4s7;s2s6;s3s6;s5s8s10;s8;s9;s11;s12;s16s17;s14;s15s19;s2;s3;s14;s15;s16;s17;s18;s19;s20;s4;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5071569 0.1980929 0.1927707 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= 12880 NPrTT= 66934 LenC2= 11519 LenP2D= 37233. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 5.46D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 242 242 242 242 242 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1030.63372046674 -1029.73893686212 0.894783604616 -1030.54436258842 -0.805425726301 -1030.94003047816 -0.395667889738 -1030.96687425942 -0.026843781265 -1030.98061183694 -0.013737577521 -1030.98199161850 -0.001379781560 -1030.98228595964 -0.000294341136 -1030.98237864537 -0.000092685727 -1030.98239099301 -0.000012347647 -1030.98239433829 -0.000003345278 -1030.98247659045 -0.000082252161 -1030.98247703991 -0.000000449458 -1030.98247681318 0.000000226734 -1030.98247715831 -0.000000345131 -1030.98247720193 -0.000000043624 -1030.98247720465 -0.000000002720 -1030.98247720502 -0.000000000374 -1030.98247720508 -0.000000000050 -1030.98247720505 0.000000000020 -1030.98247721 20 1.026131278576e+03 -5.987428782078e+03 2.140160246346e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604644. IVT= 206518 IEndB= 206518 NGot= 939524096 MDV= 462638453 LenX= 462638453 LenY= 462576508 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= 30876 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523484 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484408897. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.33D-14 1.00D-09 XBig12= 6.07D+02 1.32D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.33D-14 1.00D-09 XBig12= 2.38D+02 2.59D+00. 108 vectors produced by pass 2 Test12= 1.33D-14 1.00D-09 XBig12= 1.09D+00 9.83D-02. 108 vectors produced by pass 3 Test12= 1.33D-14 1.00D-09 XBig12= 7.66D-04 2.27D-03. 92 vectors produced by pass 4 Test12= 1.33D-14 1.00D-09 XBig12= 2.14D-07 4.42D-05. 21 vectors produced by pass 5 Test12= 1.33D-14 1.00D-09 XBig12= 1.43D-11 3.28D-07. 3 vectors produced by pass 6 Test12= 1.33D-14 1.00D-09 XBig12= 2.87D-15 4.58D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 548 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 290.458 -0.014 160.394 4.365 -0.125 172.933 510.755 0.160 306.475 -28.964 -0.834 440.657 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3685.500S 2018-02-14T10:46:07.000+01:00 -18.84972 -18.80375 -18.80112 -18.80070 -18.74601 -9.99888 -9.99827 -9.99253 -9.98815 -9.98788 -9.98742 -9.95424 -9.95399 -9.94341 -9.93937 -9.93599 -9.93428 -9.92771 -9.92736 -9.92415 -9.91180 -9.91174 -1.03268 -0.98829 -0.97613 -0.97442 -0.93850 -0.80748 -0.79343 -0.75203 -0.72458 -0.70655 -0.70034 -0.68986 -0.66071 -0.62776 -0.61409 -0.59947 -0.56907 -0.55284 -0.55146 -0.53754 -0.51158 -0.49761 -0.47010 -0.46891 -0.45502 -0.44422 -0.44207 -0.42030 -0.41921 -0.41573 -0.41337 -0.41057 -0.40524 -0.40159 -0.38206 -0.37080 -0.36651 -0.36288 -0.35592 -0.35130 -0.34558 -0.34349 -0.33462 -0.33202 -0.31421 -0.30975 -0.30655 -0.29867 -0.27426 -0.26705 -0.24996 -0.24541 -0.22879 -0.20721 -0.20375 -0.19704 -0.10349 -0.06243 -0.06155 -0.05105 -0.04061 0.02217 0.02598 0.03542 0.04105 0.04158 0.07479 0.08460 0.09314 0.10034 0.10287 0.10575 0.11737 0.12153 0.13163 0.13695 0.13775 0.14435 0.14845 0.15412 0.15587 0.16617 0.16933 0.18145 0.18697 0.19239 0.19588 0.19906 0.20954 0.21089 0.22244 0.22341 0.22942 0.24072 0.24154 0.25515 0.25976 0.26909 0.27557 0.28124 0.28604 0.29105 0.29517 0.30188 0.30991 0.31779 0.32559 0.32947 0.33676 0.34399 0.34759 0.35126 0.35408 0.35693 0.36242 0.36987 0.37227 0.37468 0.38004 0.38451 0.39006 0.39896 0.40677 0.41016 0.41428 0.42078 0.43093 0.43622 0.43955 0.44103 0.45273 0.46753 0.47067 0.50107 0.50815 0.51266 0.51474 0.52656 0.53509 0.55591 0.56666 0.57542 0.59701 0.60128 0.60991 0.61894 0.62856 0.63224 0.63575 0.67620 0.68198 0.68238 0.70413 0.72439 0.74908 0.76817 0.77518 0.78245 0.80678 0.83798 0.84270 0.85069 0.86266 0.87125 0.87255 0.89010 0.91870 0.91958 0.92325 0.94395 0.94792 0.95430 0.96824 0.98923 1.00649 1.02913 1.03972 1.04558 1.05622 1.07215 1.07774 1.09002 1.10045 1.11177 1.11923 1.13086 1.15013 1.16425 1.17740 1.19489 1.20463 1.21185 1.22155 1.24513 1.28648 1.30343 1.37083 1.44454 1.46325 1.68753 1.69494 1.77093 1.78967 1.88526 22.24391 22.40719 22.47695 22.51193 22.51469 22.53221 22.55478 22.55564 22.56401 22.60577 22.63903 22.65356 22.65572 22.69340 22.70758 22.75621 22.76515 41.50471 41.53240 41.55358 41.56483 41.58864 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 33 34 35 36 O O O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.267282 -0.271233 -0.270645 -0.353244 -0.207050 -0.021316 0.018852 0.203361 0.162532 0.112176 0.221637 0.220905 0.033701 -0.348160 -0.363665 -0.400695 -0.400470 -0.173063 -0.255680 -0.208846 -0.511895 -0.512694 0.283284 0.263524 0.260163 0.260080 0.235128 0.238963 0.238315 0.375764 0.239326 0.240028 0.238962 0.240216 0.239484 0.239535 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O O O C C C C C C C C C C C C C C C C C -0.267282 -0.271233 -0.270645 0.022520 -0.207050 -0.021316 0.018852 0.203361 0.162532 0.112176 0.221637 0.220905 0.033701 -0.064876 -0.100140 -0.140533 -0.140389 0.062065 -0.016717 0.029469 0.206421 0.206541 0.00000 -2.03610144e-01 1.36068866e-02 -2.29340324e+00 2.90458107e+02 -1.44346231e-02 1.60394277e+02 4.36494092e+00 -1.25149284e-01 1.72933467e+02 -8.7536 -0.0010 -0.0007 0.0002 8.0691 8.6955 22.1219 34.2225 44.6495 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.8678 34.1702 44.6475 64.9834 88.7680 94.0903 123.0963 133.0271 167.2179 179.8449 201.4781 219.9197 230.5805 232.9873 274.8186 284.1822 302.0411 310.9614 344.8024 366.8168 413.5998 441.6092 442.0640 455.2402 481.1999 486.4732 505.5676 520.3329 526.7780 531.7184 579.7013 604.9968 633.1191 636.8200 673.9990 700.4330 702.3562 727.0792 768.0571 800.1346 800.4285 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