Gaussian 09 GINC-KIMIK2131 CBGUSER 000089980 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 255.1207609999999 0 1 AuxInfo=1/0/N:15,16,12,13,14,10,11,9,8,4,5,6,7,3,2,1/E:(1,2)(4,5)(10,11)(12,13)/CRV:9.1,10.1,11.1,15.4/rA:35SP4OO1O1OOO1CCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s2;s1;s1;s2;s2;s2;s1;s1;s3s9;s10;s6;s7;s13;s14;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15091.inp" -scrdir="/scratch/" chk=000089980.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000089980 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 32 31 16 16 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 1 1 2 2 2 2 3 6 7 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 4 5 9 10 3 6 7 8 11 13 14 11 17 18 12 19 20 21 22 23 24 25 15 26 27 16 28 29 30 31 32 33 34 35 1.4527 1.4527 1.7665 1.778 1.6207 1.6203 1.6202 1.5025 1.4175 1.4174 1.4174 1.5164 1.0935 1.0948 1.5123 1.094 1.094 1.0946 1.0947 1.0943 1.0948 1.0948 1.5138 1.0945 1.0944 1.5138 1.0929 1.0942 1.0935 1.0951 1.095 1.0936 1.0951 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A62 A63 4 4 4 5 5 9 3 3 3 6 6 7 2 2 2 1 1 1 11 11 17 1 1 1 12 12 19 3 3 3 9 9 21 10 10 10 23 23 24 6 6 6 15 15 26 7 7 7 16 16 28 13 13 13 30 30 31 14 14 14 33 33 34 1 1 1 1 1 1 2 2 2 2 2 2 3 6 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 5 9 10 9 10 10 6 7 8 7 8 8 11 13 14 11 17 18 17 18 18 12 19 20 19 20 20 9 21 22 21 22 22 23 24 25 24 25 25 15 26 27 26 27 27 16 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 120.6404 108.1867 107.5887 108.1904 107.5852 103.3147 104.4479 104.4494 114.4083 102.9511 114.6172 114.6197 120.1351 118.4416 118.4423 111.6946 107.9512 106.6191 110.6096 110.3401 109.5082 111.5107 107.5825 107.575 110.4691 110.4759 109.1214 110.4496 109.0677 108.6381 110.7137 109.718 108.1959 110.3472 111.2121 111.2202 108.1031 108.0998 107.7306 109.0094 109.3419 109.2274 110.1526 110.2531 108.8378 109.0077 109.9832 109.6203 109.7563 109.7111 108.7512 110.9341 110.5941 110.6116 108.8465 108.8509 106.8914 110.9378 110.5822 110.6369 108.8193 108.8397 106.9126 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 5 10 10 10 4 4 4 5 5 5 9 9 9 6 7 8 3 7 8 3 6 8 2 2 2 2 2 2 2 2 2 1 1 1 17 17 17 18 18 18 1 1 1 19 19 19 20 20 20 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 6 6 6 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 3 3 3 6 6 6 7 7 7 11 11 11 13 13 13 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 11 17 18 11 17 18 11 17 18 12 19 20 12 19 20 12 19 20 11 11 11 13 13 13 14 14 14 9 21 22 15 26 27 16 28 29 3 21 22 3 21 22 3 21 22 23 24 25 23 24 25 23 24 25 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 -66.1363 55.674 173.2569 66.1332 -172.0565 -54.4736 179.9972 -58.1925 59.3904 65.7002 -173.0216 -55.5817 -65.7005 55.5778 173.0177 179.9985 -58.7232 58.7167 -173.8912 -66.1096 60.0017 -65.9814 -174.8653 59.9948 -54.0219 54.8609 179.9992 -179.9936 58.1164 -59.6106 -179.997 59.5308 -59.4716 179.998 59.6212 -59.9015 -60.8463 60.068 179.4198 178.889 -60.1967 59.1551 57.5627 178.477 -62.1712 -179.9996 -60.0376 60.0373 60.4169 -179.6212 -59.5462 -60.4209 59.541 179.616 179.986 -59.1355 59.0903 -60.0413 60.8372 179.0629 60.0928 -179.0288 -60.803 179.8461 -59.3153 58.9451 -59.6376 61.201 179.4613 59.8017 -179.3598 -61.0994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 179 210 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 35 35 35 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= 10153 NPrTT= 49219 LenC2= 8996 LenP2D= 27279. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 4.34D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00195 0.00269 0.00583 0.00590 0.00605 0.00659 0.00790 0.01179 0.01494 0.02122 0.03117 0.03773 0.04406 0.04521 0.04822 0.05030 0.05500 0.05661 0.05667 0.05693 0.05745 0.05759 0.05827 0.05878 0.05895 0.05997 0.06072 0.07313 0.07721 0.07900 0.08058 0.08258 0.10408 0.11105 0.11143 0.11265 0.11519 0.11699 0.12499 0.13380 0.13495 0.13646 0.13937 0.15300 0.15760 0.15986 0.16001 0.16003 0.16010 0.16014 0.16016 0.16064 0.16186 0.16542 0.19987 0.20693 0.21819 0.21974 0.22153 0.23333 0.24103 0.24826 0.24908 0.25615 0.26799 0.28332 0.30744 0.31002 0.31228 0.31901 0.34222 0.34234 0.34244 0.34250 0.34263 0.34275 0.34278 0.34297 0.34307 0.34311 0.34333 0.34352 0.34357 0.34390 0.34401 0.34414 0.34431 0.34501 0.35656 0.38280 0.39716 0.42656 0.43569 0.46188 0.47034 0.50269 0.69785 0.72183 0.93904 RFO step: Lambda=-1.64579478D-07. 1 2 3 0.00221788 0.00000185 0.00000000 0.00000101 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 A62 A63 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 3.10465 3.09420 3.71798 3.68751 3.31845 3.24693 3.20724 2.99354 2.78761 2.82533 2.85905 2.86327 2.08442 2.07930 2.88235 2.08399 2.08243 2.09569 2.09242 2.08901 2.08493 2.08544 2.88153 2.09048 2.09089 2.87852 2.08989 2.08614 2.08991 2.08450 2.08424 2.09106 2.08344 2.08539 2.09645 1.85334 1.87241 1.93099 1.87082 1.82044 1.71764 1.85217 1.98500 1.78350 2.08561 2.00340 2.06367 2.07572 2.11039 1.88940 1.82640 1.82155 1.96378 1.98154 1.96654 1.88693 1.82060 1.80858 1.98441 1.99508 1.94921 1.84631 1.94205 1.91951 1.92900 1.92388 1.90280 1.90841 1.94097 1.93557 1.88943 1.89020 1.89799 1.84976 1.89379 1.89968 1.95301 1.95422 1.91093 1.84413 1.91532 1.86084 1.94716 1.97318 1.91923 1.91726 1.93014 1.93118 1.89451 1.89496 1.89498 1.90613 1.92091 1.93488 1.89389 1.89422 1.91313 -0.68941 1.40843 -2.80531 1.61245 -2.57289 -0.50345 -2.66435 -0.56652 1.50293 1.29729 -2.86839 -0.82617 -0.97626 1.14125 -3.09972 -3.02462 -0.90711 1.13511 2.94061 -1.50369 0.71534 -1.23397 -3.12957 0.92051 -0.90795 0.88286 -3.11592 2.83927 0.74370 -1.36659 -3.07832 1.10468 -0.97358 2.71415 0.61265 -1.46525 -1.29556 0.80854 2.91319 2.97794 -1.20115 0.90351 0.71822 2.82232 -1.35621 3.10899 -1.08860 1.02578 1.09632 -3.10127 -0.98689 -1.17028 0.91531 3.02970 -3.13825 -1.04746 1.05293 -1.07704 1.01376 3.11414 1.07596 -3.11643 -1.01604 3.06691 -1.13889 0.98062 -1.13572 0.94166 3.06116 1.03816 3.11554 -1.04814 -0.00006 -0.00001 0.00010 0.00000 -0.00004 0.00004 0.00011 0.00006 -0.00003 -0.00006 -0.00012 0.00003 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00003 -0.00004 0.00007 0.00000 -0.00001 0.00003 -0.00005 0.00004 -0.00002 -0.00004 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00006 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00019 -0.00024 0.00021 -0.00018 -0.00008 0.00011 0.00031 0.00026 -0.00001 -0.00021 -0.00043 0.00011 -0.00006 -0.00003 -0.00011 -0.00001 -0.00004 -0.00001 -0.00006 -0.00001 -0.00004 -0.00001 0.00002 -0.00001 -0.00004 0.00001 -0.00012 -0.00003 -0.00003 -0.00002 -0.00002 -0.00005 -0.00001 0.00001 -0.00015 0.00035 -0.00003 -0.00050 0.00017 0.00022 -0.00014 0.00019 0.00025 -0.00003 -0.00001 -0.00024 0.00026 0.00001 -0.00014 -0.00026 0.00038 -0.00047 0.00022 -0.00004 0.00013 0.00010 -0.00009 -0.00011 -0.00003 0.00002 0.00009 0.00000 -0.00003 -0.00005 -0.00005 0.00010 0.00003 0.00002 0.00001 0.00001 0.00001 -0.00008 0.00001 -0.00005 0.00005 0.00006 -0.00005 0.00000 -0.00002 0.00007 0.00025 0.00015 -0.00022 -0.00037 0.00014 0.00012 -0.00006 -0.00006 0.00002 0.00001 -0.00003 0.00013 -0.00002 -0.00003 -0.00002 0.00005 -0.00011 0.00130 0.00163 0.00173 0.00101 0.00135 0.00145 0.00110 0.00143 0.00154 -0.00039 -0.00043 -0.00041 -0.00030 -0.00033 -0.00032 0.00009 0.00005 0.00007 -0.00071 -0.00075 -0.00074 -0.00120 -0.00135 -0.00099 0.00060 0.00048 0.00029 -0.00009 -0.00001 0.00001 -0.00004 0.00001 -0.00003 0.00002 0.00010 -0.00029 -0.00039 -0.00046 -0.00039 -0.00082 -0.00089 -0.00081 -0.00116 -0.00123 -0.00116 -0.00038 -0.00034 -0.00031 -0.00031 -0.00027 -0.00024 -0.00043 -0.00039 -0.00036 0.00004 0.00011 -0.00002 0.00004 0.00011 -0.00001 -0.00001 0.00006 -0.00006 0.00001 0.00005 -0.00012 0.00023 0.00028 0.00011 -0.00003 0.00001 -0.00016 0.00003 0.00008 0.00036 0.00011 -0.00007 0.00006 0.00011 -0.00004 -0.00006 -0.00004 -0.00011 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00003 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00012 0.00001 0.00004 0.00000 0.00001 0.00001 0.00001 0.00003 -0.00001 0.00003 -0.00002 -0.00003 0.00002 -0.00007 0.00007 -0.00004 0.00015 -0.00008 -0.00001 0.00008 -0.00007 -0.00002 -0.00017 -0.00012 0.00002 -0.00008 -0.00006 -0.00006 0.00008 0.00009 -0.00008 -0.00003 0.00008 0.00003 0.00001 -0.00002 0.00004 0.00005 -0.00007 0.00011 -0.00009 -0.00004 0.00002 0.00004 0.00000 -0.00001 -0.00003 -0.00002 0.00005 0.00005 0.00005 -0.00007 -0.00003 -0.00004 0.00006 -0.00026 0.00006 -0.00001 0.00012 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00009 0.00014 0.00003 -0.00001 -0.00001 -0.00007 0.00040 0.00028 0.00032 0.00044 0.00033 0.00037 0.00040 0.00029 0.00033 -0.00033 -0.00035 -0.00034 -0.00031 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0.00000 0.00003 0.00007 0.00004 0.00002 -0.00013 0.00006 0.00002 -0.00001 0.00004 0.00006 0.00001 0.00001 -0.00011 -0.00001 0.00000 0.00010 0.00012 -0.00011 -0.00003 -0.00006 0.00013 -0.00001 0.00021 -0.00023 -0.00025 0.00016 0.00011 -0.00006 -0.00005 0.00003 0.00002 -0.00005 0.00004 0.00012 0.00000 -0.00003 0.00004 -0.00017 0.00169 0.00191 0.00206 0.00145 0.00167 0.00182 0.00150 0.00172 0.00187 -0.00072 -0.00077 -0.00075 -0.00060 -0.00065 -0.00064 -0.00024 -0.00029 -0.00028 -0.00101 -0.00103 -0.00105 -0.00206 -0.00236 -0.00195 0.00101 0.00089 0.00073 0.00015 0.00004 0.00013 -0.00006 0.00002 -0.00004 -0.00028 -0.00008 -0.00039 -0.00048 -0.00040 -0.00037 -0.00078 -0.00070 -0.00066 -0.00127 -0.00119 -0.00115 -0.00054 -0.00047 -0.00043 -0.00041 -0.00034 -0.00030 -0.00054 -0.00047 -0.00043 0.00013 0.00020 0.00006 0.00019 0.00026 0.00012 0.00001 0.00008 -0.00006 0.00025 0.00031 0.00017 0.00020 0.00026 0.00012 0.00004 0.00010 -0.00003 3.10448 3.09404 3.71855 3.68745 3.31831 3.24710 3.20766 2.99377 2.78754 2.82508 2.85852 2.86335 2.08437 2.07927 2.88225 2.08396 2.08241 2.09570 2.09238 2.08901 2.08490 2.08545 2.88157 2.09049 2.09087 2.87866 2.08978 2.08615 2.08988 2.08449 2.08423 2.09102 2.08345 2.08539 2.09634 1.85367 1.87235 1.93051 1.87092 1.82073 1.71746 1.85251 1.98518 1.78346 2.08568 2.00308 2.06391 2.07557 2.11013 1.88916 1.82669 1.82103 1.96394 1.98157 1.96676 1.88695 1.82049 1.80855 1.98441 1.99511 1.94928 1.84635 1.94207 1.91939 1.92905 1.92389 1.90279 1.90845 1.94102 1.93558 1.88943 1.89009 1.89799 1.84977 1.89389 1.89979 1.95289 1.95419 1.91087 1.84426 1.91531 1.86105 1.94693 1.97293 1.91939 1.91737 1.93007 1.93113 1.89454 1.89498 1.89493 1.90617 1.92103 1.93488 1.89386 1.89426 1.91295 -0.68771 1.41035 -2.80325 1.61391 -2.57122 -0.50163 -2.66285 -0.56479 1.50479 1.29656 -2.86917 -0.82693 -0.97686 1.14059 -3.10036 -3.02486 -0.90741 1.13483 2.93960 -1.50472 0.71429 -1.23604 -3.13192 0.91856 -0.90695 0.88375 -3.11519 2.83942 0.74374 -1.36647 -3.07839 1.10470 -0.97362 2.71387 0.61257 -1.46564 -1.29605 0.80813 2.91282 2.97716 -1.20185 0.90284 0.71695 2.82113 -1.35736 3.10846 -1.08907 1.02535 1.09591 -3.10161 -0.98719 -1.17081 0.91485 3.02927 -3.13812 -1.04726 1.05300 -1.07685 1.01402 3.11427 1.07597 -3.11635 -1.01610 3.06716 -1.13857 0.98079 -1.13552 0.94192 3.06129 1.03820 3.11565 -1.04818 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000119 0.000022 0.007274 0.002217 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.499918e-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 1 1 1 1 2 2 2 2 3 6 7 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 4 5 9 10 3 6 7 8 11 13 14 11 17 18 12 19 20 21 22 23 24 25 15 26 27 16 28 29 30 31 32 33 34 35 1.6429 1.6374 1.9675 1.9513 1.756 1.7182 1.6972 1.5841 1.4751 1.4951 1.5129 1.5152 1.103 1.1003 1.5253 1.1028 1.102 1.109 1.1073 1.1055 1.1033 1.1036 1.5248 1.1062 1.1065 1.5232 1.1059 1.1039 1.1059 1.1031 1.1029 1.1065 1.1025 1.1035 -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 = 0.0001|-DE/DX = 0.0001|-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 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 A62 A63 4 4 4 5 5 9 3 3 3 6 6 7 2 2 2 1 1 1 11 11 17 1 1 1 12 12 19 3 3 3 9 9 21 10 10 10 23 23 24 6 6 6 15 15 26 7 7 7 16 16 28 13 13 13 30 30 31 14 14 14 33 33 34 1 1 1 1 1 1 2 2 2 2 2 2 3 6 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 5 9 10 9 10 10 6 7 8 7 8 8 11 13 14 11 17 18 17 18 18 12 19 20 19 20 20 9 21 22 21 22 22 23 24 25 24 25 25 15 26 27 26 27 27 16 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 120.1177 106.1884 107.2813 110.6377 107.1902 104.3033 98.4137 106.1217 113.7322 102.187 119.4969 114.7862 118.2394 118.93 120.9162 108.2548 104.645 104.3674 112.5165 113.5336 112.6743 108.1131 104.3129 103.6239 113.6983 114.3099 111.6814 105.7857 111.2712 109.98 110.5233 110.23 109.0222 109.3437 111.2092 110.9002 108.2561 108.3005 108.7471 105.9837 108.5063 108.8436 111.899 111.9687 109.4883 105.6607 109.7396 106.6184 111.5641 113.0547 109.9636 109.8506 110.5886 110.6482 108.5476 108.5731 108.5742 109.213 110.0601 110.8603 108.5118 108.531 109.6142 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 5 10 10 10 4 4 4 5 5 5 9 9 9 6 7 8 3 7 8 3 6 8 2 2 2 2 2 2 2 2 2 1 1 1 17 17 17 18 18 18 1 1 1 19 19 19 20 20 20 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 6 6 6 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 3 3 3 6 6 6 7 7 7 11 11 11 13 13 13 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 11 17 18 11 17 18 11 17 18 12 19 20 12 19 20 12 19 20 11 11 11 13 13 13 14 14 14 9 21 22 15 26 27 16 28 29 3 21 22 3 21 22 3 21 22 23 24 25 23 24 25 23 24 25 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 -39.5 80.6972 -160.7324 92.3868 -147.4159 -28.8456 -152.6562 -32.459 86.1114 74.329 -164.3468 -47.3362 -55.9356 65.3886 -177.6008 -173.2979 -51.9737 65.0369 168.4846 -86.1551 40.9862 -70.7015 -179.311 52.7411 -52.0219 50.584 -178.5289 162.6784 42.6108 -78.3 -176.3749 63.2935 -55.782 155.5093 35.1022 -83.9527 -74.2303 46.3257 166.9136 170.6232 -68.8208 51.7671 41.1511 161.7071 -77.705 178.1322 -62.3721 58.7731 62.8144 -177.6899 -56.5446 -67.052 52.4437 173.5889 -179.8085 -60.0149 60.3285 -61.7097 58.0839 178.4273 61.648 -178.5584 -58.215 175.7213 -65.2534 56.1851 -65.0721 53.9533 175.3918 59.482 178.5074 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 0 255.1207609999999 AuxInfo=1/0/N:15,16,12,13,14,10,11,9,8,4,5,6,7,3,2,1/E:(1,2)(4,5)(10,11)(12,13)/CRV:9.1,10.1,11.1,15.4/rA:35SP4OO1O1OOO1CCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s2;s1;s1;s2;s2;s2;s1;s1;s3s9;s10;s6;s7;s13;s14;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.567650 0.000000 3.071491 1.620718 0.000000 1.452671 4.958912 3.721404 0.000000 1.452721 4.187213 2.827276 2.524222 0.000000 5.171357 1.620298 2.561735 5.704764 4.337801 0.000000 4.773961 1.620243 2.561717 4.683680 4.568194 2.535213 0.000000 5.639355 1.502452 2.626136 6.071883 5.422900 2.628852 2.628841 0.000000 1.766473 3.948284 2.410484 2.613909 2.614007 4.933331 4.480558 4.611946 0.000000 1.777992 6.210669 4.631832 2.613902 2.613882 6.738791 6.541161 7.168589 2.779986 0.000000 2.720312 2.634882 1.417461 3.169723 3.169790 3.908816 3.145755 3.227846 1.516355 4.164439 0.000000 2.724009 7.177422 5.686536 3.158288 3.158247 7.491691 7.343024 8.298737 4.156396 1.512311 5.401433 0.000000 5.592534 2.611865 3.116499 6.416302 4.604656 1.417370 3.877385 3.201516 5.272997 6.930272 4.490950 7.705664 0.000000 4.361311 2.611813 3.001099 4.080735 4.041634 2.974656 1.417354 3.918765 4.611652 6.119714 3.605689 6.657921 4.303585 0.000000 6.558043 3.917994 4.445933 7.360001 5.361425 2.387131 4.885408 4.581105 6.529213 7.817007 5.856349 8.371917 1.513828 5.035748 0.000000 5.332323 3.917855 4.381765 4.665224 5.226328 4.348830 2.387038 5.007617 5.680054 7.033694 4.698457 7.441721 5.727397 1.513761 6.351695 0.000000 2.346686 4.779078 3.357544 2.811663 3.516977 5.914944 5.160360 5.278931 1.093523 2.914359 2.159275 4.337429 6.304683 5.326626 7.598095 6.209569 0.000000 2.329211 4.215604 2.660344 3.506683 2.781947 5.014441 5.073762 4.751832 1.094789 2.905360 2.156841 4.323836 5.052032 5.287220 6.291430 6.499897 1.787158 0.000000 2.352289 6.289675 4.681748 3.515899 2.803865 6.722723 6.876439 7.145796 2.916804 1.094004 4.344431 2.154315 6.691735 6.585862 7.566410 7.657623 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3.373086 3.224526 3.770209 5.995147 5.475000 5.389533 1.103025 2.958595 2.189169 4.442024 6.366639 5.729155 7.647433 6.200874 0.000000 2.481128 4.290380 2.534962 3.752696 2.926046 4.878516 5.035028 5.115775 1.100318 3.442475 2.199507 4.735981 5.080894 5.073543 6.189503 5.897837 1.833873 0.000000 2.467371 6.759624 5.151310 3.766452 3.086933 7.444720 6.853985 7.699112 3.100154 1.102798 4.552770 2.212405 7.933371 6.431717 8.870410 6.632015 2.943794 3.118071 0.000000 2.456648 6.715372 5.311967 2.935162 3.768752 7.763465 6.617042 7.432087 3.214341 1.101974 4.367686 2.219163 8.441214 6.400874 9.552415 6.303510 2.744958 3.796752 1.824404 0.000000 2.870789 2.905715 2.143096 2.491557 3.956655 4.423925 3.235401 3.223645 2.168833 4.403208 1.108994 5.486793 5.197279 3.952167 6.575858 4.408834 2.600829 3.094694 4.843783 4.261452 0.000000 3.830688 3.166878 2.125622 4.063426 4.725615 4.392259 4.260589 3.150702 2.163805 5.143964 1.107261 6.468883 4.630728 5.079663 6.101832 5.892418 2.488356 2.667241 5.220664 5.020238 1.804536 0.000000 3.825589 8.384787 7.031439 4.431024 4.249997 9.125865 7.991046 9.401343 5.244350 2.159977 6.475472 1.105459 9.883963 7.301139 10.724223 6.986962 5.081042 5.491522 2.568258 2.603675 6.409744 7.293955 0.000000 3.022382 7.283490 6.189402 3.074331 3.569518 8.142236 6.630391 8.296203 4.789275 2.182047 5.700021 1.103296 9.105431 5.940300 9.980921 5.405811 4.811373 5.273978 3.123948 2.542134 5.400087 6.638783 1.789818 0.000000 2.983091 7.262814 5.999725 3.816521 2.789659 7.780386 6.797506 8.476076 4.679385 2.178367 5.796202 1.103568 8.585869 5.903181 9.281060 5.711975 4.903777 4.782591 2.552392 3.123854 5.817540 6.749741 1.790540 1.793810 0.000000 5.718904 3.018666 2.852337 6.407074 5.317235 2.123447 4.432647 3.745665 4.704804 7.349635 4.062405 8.322299 1.106234 4.822205 2.192529 6.300319 5.635897 4.232831 7.160868 7.796018 4.890526 4.097671 9.260207 8.647712 8.035373 0.000000 6.873087 2.964584 3.688052 7.200511 6.640617 2.127949 4.419477 3.080537 5.843333 8.639486 4.801329 9.613518 1.106453 5.199619 2.193563 6.629410 6.709853 5.624860 8.594893 8.959922 5.386793 4.663150 10.603412 9.786570 9.401505 1.806842 0.000000 3.240757 2.886647 2.728320 3.324251 2.585800 3.139686 2.154600 4.391008 3.984010 5.079846 3.651221 5.407141 4.396914 1.105921 5.075063 2.186701 4.987275 4.157722 5.475793 5.656348 3.649938 4.641639 6.503591 5.312302 5.053206 4.407878 5.160512 0.000000 5.025688 3.195017 3.897636 4.840791 4.318378 2.967474 2.112587 4.565760 5.645969 6.854895 5.014273 7.058055 4.381142 1.103938 4.720032 2.203633 6.656822 5.798951 7.278539 7.402460 4.920531 5.856684 8.153696 6.844466 6.641636 4.811509 5.067804 1.809808 0.000000 8.006227 4.906941 5.255036 8.669260 7.292205 3.388775 6.041584 5.501830 7.201697 9.646897 6.563243 10.461117 2.166452 6.270012 1.105933 7.784858 8.158577 6.651753 9.420625 10.200236 7.301419 6.591754 11.407737 10.785162 10.006640 2.544288 2.545035 6.065858 5.815251 0.000000 6.918384 4.319249 4.582187 7.587015 5.973299 2.655492 5.070267 5.373126 6.519276 8.581270 6.022717 9.201900 2.173682 4.928749 1.103072 6.413903 7.573442 5.996906 8.433429 9.244933 6.673547 6.350666 10.174209 9.483764 8.647710 2.531075 3.106619 4.674374 4.380452 1.793308 0.000000 7.891877 4.282666 5.140528 8.262943 7.167292 2.658976 5.058901 4.937792 7.377261 9.700390 6.540880 10.375062 2.174329 5.294957 1.102933 6.734197 8.397869 7.041472 9.671450 10.238253 7.043382 6.727868 11.400661 10.524311 9.919716 3.106214 2.533888 5.383804 4.657009 1.793482 1.791171 0.000000 4.567844 4.882905 5.091715 3.979952 4.042212 5.248154 3.394207 6.132738 5.939380 6.004499 5.677106 5.742496 6.662552 2.157330 7.140495 1.106542 6.742564 6.329507 6.703877 6.519608 5.257970 6.711424 6.778497 5.232861 5.389227 6.861899 7.345534 2.550598 2.535089 8.207884 6.683953 7.174627 0.000000 3.631037 4.120643 4.226953 2.570038 3.775029 5.050861 2.695720 5.120545 4.830829 5.149092 4.430770 5.192049 6.445597 2.165153 7.280798 1.102508 5.491379 5.475940 5.961606 5.408893 3.777878 5.426579 6.246060 4.604896 5.170138 6.545092 6.959940 2.490608 3.107051 8.309942 7.022893 7.407651 1.792942 0.000000 5.283697 4.325425 5.056230 4.326382 5.146273 4.960372 2.630093 5.233354 6.263162 6.905532 5.584816 6.901235 6.453573 2.176059 7.072770 1.103539 7.025267 6.811759 7.658414 7.200260 4.975841 6.469622 7.956368 6.307991 6.752247 6.843628 6.898049 3.103292 2.562218 8.164036 6.877245 6.930318 1.793995 1.802817 0.000000 0.6466965 0.2207073 0.2085913 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= 209 209 209 209 209 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 10153 NPrTT= 49219 LenC2= 8925 LenP2D= 26746. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 5.82D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 209 209 209 209 209 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1504.68367428919 -1504.57116157882 0.112512710377 -1505.25497848898 -0.683816910169 -1505.31662946298 -0.061650974000 -1505.50792722339 -0.191297760402 -1505.52791220192 -0.019984978537 -1505.53135421570 -0.003442013774 -1505.53160841387 -0.000254198167 -1505.53162546688 -0.000017053011 -1505.53162782080 -0.000002353921 -1505.53165294893 -0.000025128137 -1505.53165330308 -0.000000354147 -1505.53165323457 0.000000068509 -1505.53165339229 -0.000000157714 -1505.53165339822 -0.000000005936 -1505.53165339879 -0.000000000569 -1505.53165339886 -0.000000000065 -1505.53165339885 0.000000000008 -1505.53165339888 -0.000000000028 -1505.53165340 19 1.502757308490e+03 -6.772377505627e+03 2.153893203746e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754599. IVT= 159004 IEndB= 159004 NGot= 4160749568 MDV= 3895964050 LenX= 3895964050 LenY= 3895917813 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.21240994e+00 -1.19293754e+00 -3.11328738e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 15 8 8 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.050082059 -0.055584258 -0.087921877 -0.017249186 0.009193207 0.006218290 0.041423202 -0.035060490 0.016471144 0.024881252 0.185686456 0.036734378 -0.098365809 -0.101923695 0.120445958 -0.006357662 0.008676254 0.041874201 -0.016180823 0.036476685 -0.012083185 -0.039951047 -0.003211887 -0.073768846 -0.022637990 -0.011323248 -0.048130360 0.045831641 -0.023552855 -0.012695190 0.012322471 0.012237702 -0.017396794 0.000558409 0.002418966 0.009235877 -0.004715858 -0.037172610 0.000814070 0.016952835 0.014082534 0.037313485 -0.001690090 0.005160477 0.005597090 -0.004155120 0.005017336 -0.005580592 0.001797270 0.003506206 -0.004301715 -0.000963527 -0.004836195 -0.002425020 -0.002256500 -0.005234467 -0.003218666 0.002014850 0.002922079 -0.005641587 0.003256561 0.010085003 0.000201291 0.000735224 0.000902448 -0.009941624 0.004820388 -0.002623936 -0.001414662 0.001436484 0.005761680 0.001691696 -0.002804481 -0.003469725 0.004282637 0.007790327 -0.004215315 -0.001910705 -0.004499666 -0.002595723 -0.007762271 0.009520516 -0.004220114 0.001236134 -0.001683791 -0.006166844 0.005338236 -0.000249807 -0.006710072 -0.001400018 0.004708779 -0.000118141 0.004207339 -0.006295028 0.001235174 -0.000201275 0.003710986 -0.000034827 0.005513095 0.004108337 0.003607425 -0.003517962 -0.005895204 0.001084770 0.002137425 0.185686456 0.032308515 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1505.64656349798 -1505.64659068408 -0.000027186099 -1505.64658945752 0.000001226565 -1505.64659089069 -0.000001433178 -1505.64659090514 -0.000000014444 -1505.64659092544 -0.000000020300 -1505.64659092749 -0.000000002047 -1505.64659092757 -0.000000000080 -1505.64659092762 -0.000000000050 -1505.64659092758 0.000000000037 -1505.64659093 10 1.499903612058e+03 -6.650386210184e+03 2.095694435146e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754599. IVT= 159004 IEndB= 159004 NGot= 4160749568 MDV= 3895964050 LenX= 3895964050 LenY= 3895917813 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 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 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H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74105 1.22736 0.97763 1.00609 1.14074 0.59053 1.79810 1.79640 1.79664 0.21000 0.20882 0.20916 0.70399 0.69581 0.69510 0.52738 0.34306 0.38838 0.74228 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0.04832 0.11788 1.17449 0.81417 0.75341 0.62303 0.90955 0.95616 0.69200 0.14062 0.11605 0.05687 1.17423 0.81437 0.72750 0.67656 0.91647 0.91519 0.88600 0.20249 0.19474 0.15016 1.17422 0.81435 0.72681 0.68392 0.92312 0.86967 0.92856 0.20106 0.13306 0.21389 0.50505 0.24772 0.50106 0.20741 0.50685 0.23833 0.50615 0.23201 0.50197 0.22341 0.50831 0.24321 0.50478 0.26301 0.50535 0.23993 0.50349 0.23512 0.51420 0.26109 0.51362 0.25810 0.50912 0.22951 0.51547 0.25682 0.50673 0.28536 0.50820 0.25726 0.50812 0.25611 0.50636 0.29031 0.50476 0.22398 0.50874 0.26887 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 S P O O O O O O C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.943774 1.419329 -0.525778 -0.575401 -0.562583 -0.525769 -0.509993 -0.607601 -0.547179 -0.509709 -0.231517 -0.636524 -0.212450 -0.236343 -0.657702 -0.668655 0.247223 0.291533 0.254816 0.261840 0.274620 0.248475 0.232208 0.254720 0.261385 0.224709 0.228277 0.261373 0.227716 0.207908 0.234549 0.235764 0.203332 0.271266 0.222387 0.00000 2.24045595e+00 -1.99071694e+00 -3.34055491e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.6947 -5.0599 -0.8491 7.6650 -91.7741 -112.9437 -113.5420 5.0698 -14.5869 9.8363 14.3125 -6.8571 -7.4554 5.0698 -14.5869 9.8363 101.8262 -40.7383 4.9484 -26.5087 -57.3945 16.3555 17.2979 -5.5943 6.7977 0.5793 -4421.9564 -1324.7911 -1054.4838 -208.1485 -101.3174 -288.7503 -90.6097 -133.9647 -73.0605 -1029.7941 -1072.6223 -396.4522 10.2824 -26.1845 -90.2415 0 -1505.6465909 5.363E-9 3.917E-5 10.6410039,-5.0981037,-5.5429002,3.7692746,-10.8450343,7.3130227 C01 [X(C8H19O6P1S1)] 2.240456 -1.9907169 -0.3340555 @ 0.000043083 0.000095215 0.000048030 0.000084037 -0.000134189 -0.000015265 -0.000048702 0.000024299 -0.000047888 0.000013170 -0.000056909 0.000030035 -0.000003203 -0.000004485 -0.000011293 0.000001502 -0.000091310 0.000032006 0.000035921 0.000107192 0.000141587 -0.000020201 0.000040126 -0.000051100 -0.000019888 -0.000094946 -0.000120543 0.000023985 0.000014862 0.000016235 -0.000018201 0.000011158 0.000057581 -0.000017902 0.000001444 -0.000028014 0.000013769 0.000091445 -0.000003120 -0.000071029 -0.000056962 -0.000115309 -0.000009239 -0.000022237 -0.000011883 0.000011636 -0.000009563 0.000034833 -0.000005320 0.000007154 0.000007420 0.000000502 0.000022310 0.000022740 -0.000009184 0.000006121 0.000006713 -0.000005010 -0.000000350 0.000003926 -0.000003340 0.000004455 -0.000006375 -0.000000816 0.000004667 0.000005493 -0.000000460 -0.000004672 0.000009013 0.000003598 -0.000007475 0.000004218 0.000004268 -0.000003302 0.000002705 -0.000006705 -0.000003639 -0.000002474 0.000000071 -0.000006384 -0.000001335 -0.000007687 0.000031004 -0.000008686 -0.000000278 0.000015356 0.000010984 0.000000682 0.000004799 -0.000000537 -0.000001752 0.000002795 -0.000006404 0.000003466 -0.000000678 -0.000002597 -0.000000153 -0.000005035 -0.000005344 0.000003327 0.000018915 0.000005898 0.000006051 -0.000001182 -0.000001251 255.1207609999999 AuxInfo=1/0/N:15,16,12,13,14,10,11,9,8,4,5,6,7,3,2,1/E:(1,2)(4,5)(10,11)(12,13)/CRV:9.1,10.1,11.1,15.4/rA:35SP4OO1O1OOO1CCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s2;s1;s1;s2;s2;s2;s1;s1;s3s9;s10;s6;s7;s13;s14;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000089980 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C8H19O6PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 255.1207609999999 0 1 AuxInfo=1/0/N:15,16,12,13,14,10,11,9,8,4,5,6,7,3,2,1/E:(1,2)(4,5)(10,11)(12,13)/CRV:9.1,10.1,11.1,15.4/rA:35SP4OO1O1OOO1CCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s2;s1;s1;s2;s2;s2;s1;s1;s3s9;s10;s6;s7;s13;s14;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23185.inp" -scrdir="/scratch/" chk=000089980-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 000089980 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 32 31 16 16 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000339 0.000081 0.092312 0.028970 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.708376e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1549.1415323498 214 484 214 73 73 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 35 35 35 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 0 255.1207609999999 AuxInfo=1/0/N:15,16,12,13,14,10,11,9,8,4,5,6,7,3,2,1/E:(1,2)(4,5)(10,11)(12,13)/CRV:9.1,10.1,11.1,15.4/rA:35SP4OO1O1OOO1CCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s2;s1;s1;s2;s2;s2;s1;s1;s3s9;s10;s6;s7;s13;s14;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.579961 0.000000 3.237194 1.756049 0.000000 1.642909 4.470865 3.634748 0.000000 1.637379 4.656913 3.430188 2.842498 0.000000 5.442986 1.718202 2.630377 5.666907 5.010863 0.000000 4.433340 1.697196 2.760317 3.909987 4.429913 2.657798 0.000000 5.613416 1.584114 2.798616 5.299848 6.005885 2.853411 2.764806 0.000000 1.967470 4.026733 2.384926 2.893516 2.970324 4.975399 4.595189 4.721525 0.000000 1.951348 6.486460 5.030150 2.900278 2.894367 7.330324 6.355556 7.409004 3.094461 0.000000 2.834485 2.776884 1.475138 3.076845 3.703734 4.028156 3.552525 3.241050 1.515178 4.362370 0.000000 2.825750 7.335066 6.042944 3.438460 3.236213 8.074313 6.898081 8.394784 4.438875 1.525273 5.575187 0.000000 6.244274 2.769998 3.241719 6.713206 5.805991 1.495101 4.079713 3.436028 5.403948 8.006189 4.550705 8.891055 0.000000 4.080037 2.794286 3.257313 3.758352 3.624288 3.128427 1.512947 4.163704 4.773901 5.930109 4.162429 6.196574 4.566331 0.000000 7.265021 4.043702 4.543598 7.817776 6.531373 2.411640 5.026007 4.812868 6.636665 8.993270 5.936103 9.735653 1.524843 5.208225 0.000000 4.293697 3.997066 4.379008 3.515611 4.056224 4.607332 2.419400 5.128749 5.405182 5.918606 4.915073 5.913778 6.062851 1.523248 6.714224 0.000000 2.486959 4.924300 3.373087 3.224526 3.770209 5.995148 5.475000 5.389533 1.103025 2.958595 2.189169 4.442025 6.366639 5.729155 7.647434 6.200874 0.000000 2.481129 4.290380 2.534963 3.752696 2.926046 4.878516 5.035028 5.115775 1.100319 3.442476 2.199507 4.735981 5.080894 5.073543 6.189503 5.897837 1.833874 0.000000 2.467371 6.759624 5.151311 3.766452 3.086933 7.444721 6.853985 7.699113 3.100155 1.102798 4.552770 2.212405 7.933371 6.431716 8.870410 6.632015 2.943794 3.118072 0.000000 2.456648 6.715372 5.311968 2.935162 3.768752 7.763465 6.617042 7.432087 3.214341 1.101974 4.367686 2.219163 8.441214 6.400874 9.552415 6.303510 2.744958 3.796753 1.824404 0.000000 2.870789 2.905715 2.143096 2.491556 3.956654 4.423926 3.235401 3.223646 2.168833 4.403208 1.108994 5.486792 5.197279 3.952166 6.575858 4.408834 2.600830 3.094694 4.843783 4.261452 0.000000 3.830689 3.166878 2.125623 4.063426 4.725615 4.392259 4.260589 3.150702 2.163805 5.143965 1.107260 6.468884 4.630727 5.079663 6.101832 5.892419 2.488357 2.667241 5.220665 5.020238 1.804537 0.000000 3.825589 8.384787 7.031439 4.431024 4.249997 9.125866 7.991046 9.401343 5.244351 2.159977 6.475473 1.105459 9.883963 7.301139 10.724223 6.986961 5.081042 5.491522 2.568257 2.603674 6.409744 7.293955 0.000000 3.022382 7.283489 6.189402 3.074330 3.569518 8.142236 6.630391 8.296203 4.789276 2.182046 5.700021 1.103296 9.105431 5.940299 9.980921 5.405811 4.811373 5.273979 3.123947 2.542134 5.400087 6.638783 1.789818 0.000000 2.983090 7.262814 5.999725 3.816521 2.789659 7.780386 6.797506 8.476076 4.679385 2.178366 5.796202 1.103568 8.585868 5.903181 9.281060 5.711975 4.903776 4.782591 2.552392 3.123853 5.817539 6.749741 1.790540 1.793810 0.000000 5.718904 3.018666 2.852337 6.407074 5.317234 2.123447 4.432646 3.745664 4.704803 7.349635 4.062405 8.322299 1.106234 4.822205 2.192529 6.300319 5.635897 4.232830 7.160868 7.796017 4.890526 4.097671 9.260207 8.647712 8.035373 0.000000 6.873088 2.964584 3.688052 7.200511 6.640617 2.127949 4.419477 3.080536 5.843333 8.639487 4.801329 9.613518 1.106453 5.199619 2.193563 6.629411 6.709854 5.624860 8.594894 8.959923 5.386793 4.663150 10.603412 9.786571 9.401505 1.806842 0.000000 3.240757 2.886647 2.728319 3.324252 2.585800 3.139686 2.154600 4.391009 3.984009 5.079846 3.651221 5.407141 4.396914 1.105921 5.075063 2.186701 4.987275 4.157721 5.475792 5.656348 3.649938 4.641639 6.503590 5.312302 5.053206 4.407878 5.160512 0.000000 5.025688 3.195017 3.897635 4.840791 4.318377 2.967474 2.112587 4.565760 5.645969 6.854894 5.014273 7.058055 4.381142 1.103937 4.720032 2.203633 6.656822 5.798951 7.278539 7.402459 4.920530 5.856684 8.153695 6.844465 6.641635 4.811509 5.067804 1.809807 0.000000 8.006228 4.906941 5.255036 8.669260 7.292205 3.388775 6.041584 5.501830 7.201696 9.646897 6.563242 10.461117 2.166451 6.270012 1.105933 7.784858 8.158577 6.651752 9.420625 10.200236 7.301419 6.591754 11.407737 10.785163 10.006640 2.544288 2.545035 6.065858 5.815251 0.000000 6.918385 4.319249 4.582187 7.587016 5.973299 2.655492 5.070267 5.373126 6.519276 8.581271 6.022717 9.201900 2.173682 4.928749 1.103073 6.413903 7.573442 5.996906 8.433430 9.244933 6.673548 6.350666 10.174209 9.483765 8.647710 2.531076 3.106620 4.674374 4.380451 1.793308 0.000000 7.891877 4.282666 5.140527 8.262943 7.167291 2.658975 5.058900 4.937791 7.377260 9.700390 6.540880 10.375061 2.174328 5.294957 1.102932 6.734197 8.397869 7.041471 9.671449 10.238253 7.043381 6.727867 11.400661 10.524311 9.919716 3.106214 2.533888 5.383804 4.657009 1.793482 1.791171 0.000000 4.567844 4.882905 5.091714 3.979952 4.042212 5.248154 3.394207 6.132738 5.939380 6.004499 5.677106 5.742495 6.662552 2.157330 7.140494 1.106542 6.742564 6.329507 6.703877 6.519608 5.257970 6.711424 6.778497 5.232861 5.389227 6.861898 7.345534 2.550598 2.535088 8.207883 6.683952 7.174626 0.000000 3.631037 4.120643 4.226952 2.570038 3.775029 5.050861 2.695720 5.120545 4.830829 5.149092 4.430771 5.192049 6.445597 2.165153 7.280798 1.102508 5.491380 5.475940 5.961606 5.408893 3.777877 5.426579 6.246060 4.604896 5.170137 6.545092 6.959940 2.490608 3.107051 8.309942 7.022892 7.407650 1.792942 0.000000 5.283698 4.325425 5.056230 4.326382 5.146273 4.960372 2.630093 5.233354 6.263162 6.905532 5.584816 6.901235 6.453573 2.176059 7.072770 1.103539 7.025267 6.811759 7.658414 7.200260 4.975840 6.469622 7.956368 6.307991 6.752247 6.843628 6.898049 3.103292 2.562218 8.164036 6.877245 6.930317 1.793995 1.802817 0.000000 C8H19O6PS 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 0 255.1207609999999 AuxInfo=1/0/N:15,16,12,13,14,10,11,9,8,4,5,6,7,3,2,1/E:(1,2)(4,5)(10,11)(12,13)/CRV:9.1,10.1,11.1,15.4/rA:35SP4OO1O1OOO1CCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s2;s1;s1;s2;s2;s2;s1;s1;s3s9;s10;s6;s7;s13;s14;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6466965 0.2207073 0.2085913 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= 10153 NPrTT= 49219 LenC2= 8925 LenP2D= 26746. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 5.82D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 209 209 209 209 209 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1504.75693339292 -1504.94734366616 -0.190410273248 -1504.91710592175 0.030237744411 -1503.93785668867 0.979249233084 -1503.93822557002 -0.000368881355 -1494.09813529392 9.840090276109 -1503.97801141420 -9.879876120283 -1504.47853534221 -0.500523928008 -1505.58383979628 -1.105304454069 -1505.51374464533 0.070095150945 -1505.57179475494 -0.058050109611 -1505.64121532507 -0.069420570132 -1505.64612293926 -0.004907614190 -1505.64649519992 -0.000372260657 -1505.64659681979 -0.000101619867 -1505.64661154234 -0.000014722553 -1505.64661205765 -0.000000515306 -1505.64661218614 -0.000000128498 -1505.64661220035 -0.000000014204 -1505.64661220185 -0.000000001503 -1505.64661220211 -0.000000000257 -1505.64661220219 -0.000000000084 -1505.64661220217 0.000000000018 -1505.64661220 23 1.499903579918e+03 -6.650385978522e+03 2.095694254051e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754527. IVT= 158932 IEndB= 158932 NGot= 402653184 MDV= 137867738 LenX= 137867738 LenY= 137821501 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= 23005 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269605951. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 2.57D+02 4.63D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 2.16D+02 2.43D+00. 105 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 4.77D-01 1.07D-01. 105 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 9.62D-05 1.41D-03. 63 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 9.05D-09 8.27D-06. 9 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 5.92D-13 6.71D-08. 2 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 1.43D-16 1.63D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 494 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 189.111 7.835 149.281 3.102 5.788 143.995 273.739 10.016 273.117 4.609 -0.089 324.611 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2135.700S 2017-06-17T03:12:48.000+02:00 -88.28628 -76.51267 -18.79687 -18.79164 -18.78678 -18.76359 -18.76353 -18.74534 -9.98240 -9.96997 -9.96954 -9.95859 -9.94041 -9.91965 -9.89327 -9.87026 -7.87902 -6.48164 -5.89901 -5.89704 -5.89579 -4.69815 -4.69784 -4.69737 -0.98171 -0.96385 -0.93457 -0.92441 -0.87761 -0.87331 -0.75395 -0.73685 -0.69594 -0.67580 -0.65155 -0.59899 -0.57673 -0.56062 -0.55292 -0.52623 -0.48118 -0.47750 -0.45841 -0.45382 -0.43389 -0.42734 -0.42238 -0.41604 -0.40432 -0.39464 -0.38803 -0.38019 -0.37403 -0.36477 -0.36152 -0.35228 -0.34516 -0.34160 -0.33076 -0.32622 -0.32042 -0.30631 -0.29659 -0.28483 -0.26344 -0.25927 -0.24927 -0.24570 -0.24189 -0.23953 -0.23668 -0.23475 -0.23049 -0.08520 -0.05605 -0.03240 -0.02936 0.00136 0.01782 0.02254 0.04829 0.05505 0.07427 0.08372 0.08537 0.09925 0.10315 0.11349 0.11719 0.12640 0.12737 0.13717 0.13938 0.14166 0.15321 0.15742 0.16615 0.16857 0.16937 0.17505 0.18273 0.18585 0.19014 0.19251 0.19381 0.20782 0.21637 0.23105 0.24004 0.25411 0.25616 0.25974 0.26294 0.27120 0.27507 0.27935 0.28658 0.29056 0.29763 0.30005 0.30396 0.30949 0.31045 0.33433 0.34277 0.37045 0.37761 0.40231 0.42958 0.44171 0.46030 0.47674 0.50427 0.52881 0.55206 0.56954 0.59198 0.62605 0.63834 0.64766 0.66908 0.68605 0.70074 0.73306 0.74037 0.75465 0.76178 0.77521 0.78656 0.80150 0.82067 0.83091 0.84563 0.86047 0.87153 0.87605 0.88773 0.89335 0.91473 0.93608 0.95505 0.97016 0.97676 0.99579 1.01470 1.02738 1.04363 1.05382 1.05768 1.06699 1.07399 1.08086 1.09148 1.10037 1.10060 1.11571 1.12446 1.16707 1.18487 1.20157 1.23420 1.25072 1.29477 1.32032 1.36980 1.48732 1.52402 1.53844 1.60324 1.80616 4.64838 4.68969 4.73365 5.11125 5.11913 5.20474 6.24149 7.28890 22.44638 22.47846 22.48487 22.51388 22.57916 22.59871 22.61535 22.64463 41.39950 41.43223 41.43896 41.44950 41.50083 41.57464 166.59884 191.51865 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 S P O O O O O O C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.943617 1.419316 -0.525735 -0.575403 -0.562517 -0.525790 -0.509980 -0.607529 -0.547222 -0.509608 -0.231513 -0.636469 -0.212414 -0.236331 -0.657671 -0.668694 0.247237 0.291539 0.254798 0.261820 0.274620 0.248471 0.232193 0.254704 0.261365 0.224677 0.228255 0.261370 0.227707 0.207903 0.234539 0.235754 0.203330 0.271275 0.222386 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 S P O O O O O O C C C C C C C C 0.943617 1.419316 -0.525735 -0.575403 -0.562517 -0.525790 -0.509980 -0.607529 -0.008446 0.007009 0.291578 0.111794 0.240518 0.252746 0.020524 0.028297 0.00000 1.86917035e+00 -2.19998739e+00 8.72018040e-01 1.89110509e+02 7.83477295e+00 1.49281304e+02 3.10235204e+00 5.78755120e+00 1.43995011e+02 -8.0593 -4.8181 0.0018 0.0024 0.0028 8.7183 18.6822 28.8531 33.3895 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.4619 28.5907 33.1725 39.2187 41.3572 51.0664 62.2121 74.5208 95.4977 112.5067 120.2677 140.4514 152.9997 191.2734 195.9516 222.7927 232.2382 245.7389 252.0653 268.9527 278.6523 284.0082 290.8476 293.9078 317.1516 326.2003 379.2455 418.2333 448.5212 464.7469 520.5288 551.3133 609.1991 678.2403 708.9896 782.2682 789.9657 810.1263 818.9459 846.6496 872.9207 885.0637 898.7361 933.7223 966.4970 978.6393 1002.6887 1022.8501 1040.1517 1058.0521 1066.4144 1075.3637 1106.9842 1109.5783 1132.9019 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