Gaussian 09 GINC-KIMIK2158 CBGUSER 000150337 EM64L-G09RevD.01 3-Sep-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 176.14879999999994 0 1 AuxInfo=1/0/N:10,11,12,8,7,5,6,9,3,4,2,1/E:(2,3)(9,10)/CRV:9.1,10.1/rA:30SOO1O1CCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1s5;s5;s7;s2;s8;s9;s9;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14951.inp" -scrdir="/scratch/" chk=000150337.chk nprocshared=12 mem=21GB #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 000150337 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 32 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 31.9720718 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 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 1 2 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 2 3 4 6 9 6 7 13 14 15 16 8 17 18 10 19 20 11 12 21 22 23 24 25 26 27 28 29 30 1.6348 1.4516 1.4516 1.7657 1.4193 1.5216 1.5303 1.0973 1.0971 1.0944 1.0949 1.5291 1.0971 1.0973 1.5211 1.0961 1.096 1.5212 1.5211 1.0966 1.0948 1.0946 1.0945 1.0957 1.094 1.0952 1.0941 1.0954 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 6 6 6 7 7 13 1 1 1 5 5 15 5 5 5 8 8 17 7 7 7 10 10 19 2 2 2 11 11 12 8 8 8 22 22 23 9 9 9 25 25 26 9 9 9 28 28 29 1 1 1 1 1 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 3 4 6 4 6 6 9 7 13 14 13 14 14 5 15 16 15 16 16 8 17 18 17 18 18 10 19 20 19 20 20 11 12 21 12 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 109.184 109.1902 97.065 121.6206 108.4925 108.4919 119.0578 113.3107 109.6288 109.4231 109.0145 108.9832 106.2341 111.2467 107.7192 107.5262 111.0971 110.153 108.9838 113.3313 109.1942 108.8429 109.4142 109.0971 106.7489 111.37 109.827 109.7647 109.0921 109.4306 107.2625 109.211 109.2308 108.8241 111.8742 109.5124 108.135 110.9841 111.0312 110.2373 108.3256 108.082 108.0745 110.6657 111.6493 111.7383 105.9936 108.1915 108.3697 111.4623 110.347 110.8512 108.6158 108.7386 106.6764 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 6 2 2 2 3 3 3 4 4 4 1 1 1 7 7 7 13 13 13 14 14 14 6 6 6 13 13 13 14 14 14 5 5 5 17 17 17 18 18 18 7 7 7 19 19 19 20 20 20 2 2 2 12 12 12 21 21 21 2 2 2 11 11 11 21 21 21 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 2 2 2 6 6 6 6 6 6 6 6 6 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 5 15 16 5 15 16 5 15 16 11 12 21 1 15 16 1 15 16 1 15 16 8 17 18 8 17 18 8 17 18 10 19 20 10 19 20 10 19 20 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 67.569 -67.5743 179.9968 -172.988 65.0293 -52.2951 -59.9965 178.0209 60.6965 74.0139 -47.9688 -165.2932 60.0023 -177.3541 -59.5015 -178.7808 -58.7798 62.0843 -56.753 63.2481 -175.8879 59.3816 179.3826 -59.7534 -176.8193 60.9415 -55.2403 60.8109 -61.4283 -177.6102 -54.7361 -176.9753 66.8429 177.1258 56.1649 -61.5293 -60.7575 178.2817 60.5875 55.6894 -65.2715 177.0343 60.1185 -60.4291 179.8342 -178.4916 60.9609 -58.7758 -61.421 178.0314 58.2947 165.4723 -76.7177 44.8351 44.4246 162.2345 -76.2126 -75.4504 42.3595 163.9124 178.4228 57.6504 -60.3036 -60.5409 178.6866 60.7327 60.1384 -60.6341 -178.588 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 163 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 30686 LenC2= 5666 LenP2D= 18096. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 2.71D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00071 0.00177 0.00331 0.00356 0.00379 0.00451 0.00488 0.00718 0.01147 0.03581 0.03611 0.03794 0.04202 0.04228 0.04568 0.04857 0.04891 0.04936 0.05171 0.05569 0.05586 0.05637 0.05671 0.05722 0.05769 0.07829 0.07995 0.08177 0.08239 0.08268 0.08413 0.11100 0.11735 0.11962 0.12122 0.12226 0.15626 0.15795 0.15910 0.15998 0.16002 0.16004 0.16023 0.16076 0.16213 0.16374 0.17451 0.18332 0.19819 0.20422 0.21595 0.21857 0.21975 0.22016 0.23009 0.27400 0.29338 0.29576 0.29956 0.30289 0.30841 0.31475 0.33789 0.33992 0.34011 0.34024 0.34052 0.34095 0.34130 0.34150 0.34172 0.34199 0.34245 0.34262 0.34278 0.34294 0.34307 0.34326 0.34529 0.35272 0.36768 0.43383 0.66719 0.92429 RFO step: Lambda=-1.71101944D-08. 1 2 3 0.00219150 0.00000309 0.00000000 0.00000207 0.00000002 0.00000002 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 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 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 3.53916 3.07035 3.06403 3.64512 2.83327 2.88689 2.93044 2.09150 2.09183 2.08222 2.08101 2.92298 2.09617 2.09638 2.91657 2.09471 2.09484 2.90205 2.90286 2.09650 2.09050 2.09061 2.08830 2.08955 2.08636 2.08679 2.08921 2.08437 2.08625 1.89035 1.94877 1.64728 2.07572 1.94097 1.91337 1.97918 1.93158 1.91333 1.92034 1.91195 1.91205 1.87366 1.92114 1.79117 1.79270 1.99071 2.00591 1.93872 1.95386 1.91363 1.91788 1.90766 1.90690 1.86158 1.96556 1.90557 1.90558 1.91372 1.91345 1.85675 1.92931 1.80830 1.87957 1.98841 1.93074 1.92122 1.93918 1.93993 1.94115 1.87988 1.88056 1.88040 1.92176 1.94097 1.92730 1.88877 1.89622 1.88763 1.91046 1.93581 1.92927 1.89684 1.89303 1.89762 0.76218 -1.55586 2.75274 2.93408 0.80861 -1.20490 -1.40178 2.75594 0.74243 0.92953 -1.19593 3.07374 1.35484 -2.79145 -0.75617 -3.07830 -1.07623 1.19154 -0.96743 1.03464 -2.98078 1.08928 3.09135 -0.92407 -3.12637 1.03659 -1.00415 1.04513 -1.07510 -3.11584 -1.00587 -3.12609 1.11635 -3.12928 1.02379 -0.99951 -1.00562 -3.13573 1.12415 1.02538 -1.10473 -3.12803 1.04541 -1.04777 3.14026 -3.11228 1.07772 -1.01743 -1.07991 3.11010 1.01495 3.12471 -1.06501 1.03071 1.09704 -3.09267 -0.99696 -1.07816 1.01531 3.11102 3.13231 1.03942 -1.06677 -1.05374 3.13656 1.03037 1.12655 -0.96633 -3.07253 0.00002 0.00002 0.00004 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00007 0.00008 0.00035 0.00010 -0.00003 -0.00004 0.00003 -0.00002 -0.00005 0.00000 0.00000 -0.00004 0.00000 -0.00004 -0.00003 0.00001 -0.00001 -0.00009 -0.00002 -0.00002 -0.00001 0.00000 -0.00003 -0.00003 0.00003 0.00000 -0.00001 0.00001 0.00021 -0.00005 -0.00019 -0.00010 0.00013 -0.00001 0.00020 0.00012 -0.00001 -0.00001 -0.00002 -0.00004 -0.00005 -0.00020 -0.00004 0.00001 0.00009 -0.00004 0.00016 -0.00005 0.00004 0.00002 0.00000 -0.00003 0.00002 0.00001 -0.00002 -0.00002 0.00003 0.00000 -0.00001 -0.00014 -0.00004 -0.00006 -0.00002 0.00016 0.00009 0.00005 0.00000 -0.00003 0.00002 -0.00002 -0.00003 0.00003 -0.00005 0.00001 0.00009 -0.00004 -0.00005 0.00011 0.00009 -0.00010 0.00002 -0.00008 -0.00004 0.00171 0.00171 0.00182 0.00033 0.00035 0.00019 0.00051 0.00053 0.00036 0.00047 0.00049 0.00032 0.00140 0.00127 0.00132 0.00025 0.00012 0.00041 0.00030 0.00017 0.00045 0.00023 0.00010 0.00039 -0.00003 -0.00002 -0.00008 -0.00009 -0.00008 -0.00014 0.00001 0.00002 -0.00004 -0.00052 -0.00055 -0.00052 -0.00050 -0.00053 -0.00050 -0.00050 -0.00052 -0.00050 0.00027 0.00020 0.00026 0.00027 0.00020 0.00026 0.00028 0.00021 0.00027 0.00104 0.00114 0.00106 0.00120 0.00130 0.00122 0.00098 0.00108 0.00100 0.00163 0.00148 0.00154 0.00142 0.00128 0.00134 0.00168 0.00154 0.00159 0.00002 0.00000 0.00002 -0.00006 0.00002 0.00001 0.00001 -0.00001 0.00003 0.00001 0.00000 0.00002 0.00002 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00003 0.00001 0.00001 0.00000 0.00001 0.00003 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00002 0.00001 -0.00004 0.00003 -0.00005 -0.00001 0.00002 -0.00003 0.00002 -0.00001 0.00000 0.00002 -0.00004 -0.00003 0.00002 0.00001 0.00000 0.00003 0.00000 -0.00004 0.00002 0.00001 -0.00003 0.00001 0.00002 0.00002 -0.00003 -0.00001 -0.00001 0.00000 0.00012 -0.00002 0.00005 -0.00007 -0.00007 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00008 -0.00004 -0.00004 0.00001 -0.00001 0.00001 0.00002 0.00003 -0.00004 0.00001 -0.00002 0.00000 0.00052 0.00052 0.00047 -0.00048 -0.00049 -0.00046 -0.00051 -0.00053 -0.00050 -0.00050 -0.00052 -0.00049 0.00024 0.00037 0.00033 -0.00040 -0.00042 -0.00039 -0.00037 -0.00039 -0.00036 -0.00036 -0.00038 -0.00035 -0.00003 -0.00008 -0.00003 -0.00007 -0.00012 -0.00006 -0.00008 -0.00013 -0.00007 -0.00008 -0.00006 -0.00007 -0.00004 -0.00002 -0.00003 -0.00006 -0.00004 -0.00005 -0.00031 -0.00029 -0.00031 -0.00030 -0.00027 -0.00030 -0.00033 -0.00031 -0.00033 0.00046 0.00049 0.00045 0.00028 0.00031 0.00027 0.00039 0.00043 0.00038 0.00040 0.00036 0.00037 0.00050 0.00046 0.00047 0.00039 0.00035 0.00036 0.00002 -0.00006 0.00010 0.00030 0.00012 -0.00001 -0.00003 0.00002 0.00000 -0.00004 -0.00001 0.00001 -0.00002 0.00000 -0.00003 -0.00001 0.00000 -0.00001 -0.00006 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00018 -0.00004 -0.00017 -0.00009 0.00008 0.00002 0.00014 0.00011 0.00002 -0.00003 0.00000 -0.00005 -0.00005 -0.00018 -0.00008 -0.00002 0.00011 -0.00003 0.00016 -0.00002 0.00004 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00014 0.00008 -0.00008 0.00003 0.00009 0.00001 0.00003 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00011 -0.00009 -0.00003 0.00010 -0.00005 -0.00004 0.00013 0.00011 -0.00014 0.00003 -0.00009 -0.00004 0.00223 0.00223 0.00229 -0.00014 -0.00014 -0.00028 -0.00001 0.00000 -0.00014 -0.00004 -0.00003 -0.00017 0.00163 0.00164 0.00166 -0.00015 -0.00030 0.00002 -0.00007 -0.00022 0.00010 -0.00013 -0.00028 0.00003 -0.00007 -0.00011 -0.00011 -0.00015 -0.00020 -0.00020 -0.00007 -0.00011 -0.00012 -0.00060 -0.00061 -0.00059 -0.00054 -0.00055 -0.00054 -0.00055 -0.00056 -0.00055 -0.00005 -0.00009 -0.00006 -0.00003 -0.00007 -0.00004 -0.00006 -0.00009 -0.00006 0.00150 0.00163 0.00151 0.00148 0.00161 0.00149 0.00137 0.00151 0.00138 0.00203 0.00184 0.00191 0.00193 0.00174 0.00181 0.00207 0.00189 0.00195 3.53918 3.07029 3.06413 3.64542 2.83339 2.88687 2.93041 2.09152 2.09184 2.08218 2.08101 2.92300 2.09616 2.09637 2.91654 2.09470 2.09485 2.90204 2.90280 2.09649 2.09049 2.09060 2.08830 2.08955 2.08635 2.08680 2.08921 2.08436 2.08627 1.89053 1.94873 1.64711 2.07563 1.94105 1.91339 1.97932 1.93169 1.91335 1.92031 1.91195 1.91201 1.87361 1.92096 1.79109 1.79268 1.99082 2.00589 1.93888 1.95383 1.91367 1.91787 1.90768 1.90689 1.86157 1.96558 1.90557 1.90557 1.91372 1.91344 1.85674 1.92917 1.80838 1.87949 1.98844 1.93083 1.92123 1.93921 1.93993 1.94114 1.87990 1.88055 1.88039 1.92186 1.94088 1.92728 1.88887 1.89617 1.88759 1.91059 1.93592 1.92913 1.89686 1.89294 1.89758 0.76441 -1.55363 2.75503 2.93394 0.80848 -1.20517 -1.40178 2.75594 0.74229 0.92949 -1.19597 3.07357 1.35648 -2.78981 -0.75451 -3.07844 -1.07653 1.19156 -0.96749 1.03442 -2.98068 1.08915 3.09106 -0.92404 -3.12643 1.03649 -1.00426 1.04497 -1.07529 -3.11604 -1.00594 -3.12620 1.11624 -3.12988 1.02319 -1.00011 -1.00617 -3.13629 1.12361 1.02483 -1.10529 -3.12858 1.04536 -1.04786 3.14020 -3.11232 1.07765 -1.01747 -1.07996 3.11001 1.01488 3.12621 -1.06337 1.03222 1.09852 -3.09106 -0.99547 -1.07680 1.01681 3.11240 3.13434 1.04127 -1.06486 -1.05181 3.13830 1.03217 1.12863 -0.96445 -3.07057 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000006 0.009412 0.002192 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.972512e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 2 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 2 3 4 6 9 6 7 13 14 15 16 8 17 18 10 19 20 11 12 21 22 23 24 25 26 27 28 29 30 1.8728 1.6248 1.6214 1.9289 1.4993 1.5277 1.5507 1.1068 1.107 1.1019 1.1012 1.5468 1.1092 1.1094 1.5434 1.1085 1.1085 1.5357 1.5361 1.1094 1.1062 1.1063 1.1051 1.1057 1.1041 1.1043 1.1056 1.103 1.104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 6 6 6 7 7 13 1 1 1 5 5 15 5 5 5 8 8 17 7 7 7 10 10 19 2 2 2 11 11 12 8 8 8 22 22 23 9 9 9 25 25 26 9 9 9 28 28 29 1 1 1 1 1 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 3 4 6 4 6 6 9 7 13 14 13 14 14 5 15 16 15 16 16 8 17 18 17 18 18 10 19 20 19 20 20 11 12 21 12 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 108.3092 111.6561 94.3823 118.93 111.2094 109.6277 113.3985 110.6715 109.626 110.0276 109.5469 109.5526 107.3527 110.0732 102.6267 102.7139 114.0591 114.9304 111.0803 111.9477 109.6428 109.8866 109.3006 109.2575 106.661 112.6183 109.1811 109.1814 109.6482 109.6327 106.3841 110.5411 103.6082 107.6912 113.9278 110.6231 110.0779 111.1069 111.1497 111.2196 107.7093 107.7482 107.7392 110.1085 111.2093 110.4264 108.2183 108.6454 108.1532 109.4613 110.9136 110.5392 108.6808 108.4626 108.7257 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 6 2 2 2 3 3 3 4 4 4 1 1 1 7 7 7 13 13 13 14 14 14 6 6 6 13 13 13 14 14 14 5 5 5 17 17 17 18 18 18 7 7 7 19 19 19 20 20 20 2 2 2 12 12 12 21 21 21 2 2 2 11 11 11 21 21 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 2 2 2 6 6 6 6 6 6 6 6 6 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 9 9 9 5 15 16 5 15 16 5 15 16 11 12 21 1 15 16 1 15 16 1 15 16 8 17 18 8 17 18 8 17 18 10 19 20 10 19 20 10 19 20 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 43.6698 -89.1441 157.7205 168.1104 46.3302 -69.0356 -80.316 157.9039 42.5381 53.2581 -68.522 176.1122 77.6268 -159.9384 -43.3254 -176.3735 -61.6636 68.27 -55.4295 59.2805 -170.786 62.4111 177.1211 -52.9454 -179.1277 59.3925 -57.5335 59.8814 -61.5984 -178.5244 -57.6319 -179.1117 63.9623 -179.2947 58.659 -57.2679 -57.618 -179.6643 64.4088 58.75 -63.2963 -179.2232 59.8973 -60.0329 179.9235 -178.3207 61.749 -58.2946 -61.874 178.1957 58.1521 179.0327 -61.0203 59.0553 62.856 -177.197 -57.1214 -61.7743 58.1727 178.2483 179.4682 59.5546 -61.1212 -60.3749 179.7116 59.0358 64.5466 -55.3669 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.14879999999994 AuxInfo=1/0/N:10,11,12,8,7,5,6,9,3,4,2,1/E:(2,3)(9,10)/CRV:9.1,10.1/rA:30SOO1O1CCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1s5;s5;s7;s2;s8;s9;s9;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.634766 0.000000 1.451587 2.517760 0.000000 1.451564 2.517838 2.534478 0.000000 2.716692 3.943591 3.109447 3.247413 0.000000 1.765724 2.549569 2.617407 2.617380 1.521627 0.000000 4.118811 5.093198 4.544893 4.627822 1.530282 2.549506 0.000000 5.269570 6.443411 5.461527 5.644498 2.556083 3.916542 1.529143 0.000000 2.634491 1.419264 3.157025 3.157175 5.235922 3.926285 6.472253 7.773122 0.000000 6.593145 7.603443 6.844016 7.004482 3.897463 5.066600 2.519367 1.521114 8.984021 0.000000 3.068801 2.397709 3.795671 2.846443 5.689739 4.525673 6.998370 8.222328 1.521158 9.498746 0.000000 3.946171 2.397944 4.486633 4.524073 6.321374 4.877561 7.375167 8.778769 1.521087 9.854699 2.520267 0.000000 2.883209 4.293685 3.397500 2.900173 1.097270 2.154320 2.154046 2.800706 5.472812 4.215094 5.633959 6.680790 0.000000 2.902879 4.220331 2.744151 3.635315 1.097090 2.151562 2.153510 2.753121 5.401296 4.154684 5.963693 6.550977 1.755189 0.000000 2.343452 2.753229 3.521369 2.758561 2.170690 1.094402 2.808215 4.250076 4.111528 5.239021 4.530890 4.901057 2.525478 3.070168 0.000000 2.341182 2.631397 2.847946 3.506875 2.159236 1.094949 2.819783 4.218985 4.003573 5.201837 4.923862 4.723071 3.063558 2.485956 1.782205 0.000000 4.424143 5.244246 5.142669 4.721957 2.156197 2.799166 1.097056 2.158017 6.634000 2.763737 7.040369 7.448072 2.485385 3.057638 2.612811 3.190654 0.000000 4.405742 5.130873 4.718470 5.185926 2.151823 2.749660 1.097254 2.154097 6.525396 2.718678 7.266115 7.269794 3.055254 2.516309 3.086460 2.572711 1.761046 0.000000 5.347535 6.591267 5.241747 5.859735 2.776528 4.184687 2.162559 1.096085 7.858552 2.146131 8.389542 8.916460 3.118288 2.520267 4.757028 4.375208 3.065833 2.520113 0.000000 5.406165 6.711774 5.677482 5.502270 2.817040 4.243608 2.161716 1.096017 7.985838 2.150408 8.236848 9.090704 2.616197 3.107967 4.480166 4.781780 2.492763 3.062199 1.765118 0.000000 2.864208 2.054522 2.845483 3.554007 5.459002 4.305099 6.773596 7.971859 1.096553 9.239919 2.151890 2.134118 5.733648 5.402620 4.730367 4.297691 7.097509 6.790134 7.906158 8.213765 0.000000 6.834131 7.749815 7.296941 7.117473 4.223360 5.238622 2.779383 2.169101 9.147242 1.094769 9.579832 9.952853 4.438781 4.722618 5.180494 5.447153 2.572427 3.066833 3.065121 2.508099 9.524766 0.000000 6.786916 7.645668 6.959751 7.397577 4.196063 5.191678 2.782500 2.169591 9.035771 1.094637 9.711626 9.794108 4.752397 4.354816 5.424898 5.093859 3.137562 2.527336 2.500698 3.068370 9.258754 1.774916 0.000000 7.422454 8.536402 7.567972 7.771455 4.706623 5.996569 3.470338 2.159477 9.891446 1.094452 10.362518 10.827551 4.898189 4.828232 6.221716 6.172290 3.761493 3.728708 2.474697 2.476743 10.092759 1.772038 1.771847 0.000000 4.133684 3.338747 4.720198 3.892894 6.780327 5.600698 8.088461 9.316324 2.165841 10.591928 1.095687 2.664577 6.717894 7.022113 5.585590 5.937066 8.119373 8.330740 9.467843 9.324876 2.599701 10.666076 10.791398 11.457690 0.000000 2.889583 2.815048 3.416523 2.421782 5.463636 4.534604 6.879900 7.959843 2.176840 9.325879 1.093996 3.459431 5.269326 5.635073 4.682670 5.070088 7.007952 7.258075 8.056006 7.881183 2.407862 9.471811 9.617178 10.111116 1.748685 0.000000 3.211733 2.574432 4.270850 2.719114 5.560753 4.378875 6.751697 8.012696 2.178882 9.219019 1.095230 2.925855 5.429000 6.027613 4.127850 4.888713 6.627791 7.082991 8.320320 7.973265 3.063008 9.179356 9.483970 10.107437 1.774638 1.775263 0.000000 4.789915 3.356685 5.194935 5.241855 7.294184 5.889447 8.410925 9.786103 2.174542 10.901550 2.794030 1.094108 7.597409 7.467387 5.936566 5.765338 8.501358 8.326186 9.885995 10.065527 2.487168 11.016035 10.852020 11.858080 2.494223 3.701143 3.352732 0.000000 4.197402 2.644212 4.556800 5.061764 6.326831 4.887416 7.269918 8.680475 2.161525 9.677267 3.469976 1.095366 6.852683 6.477171 5.015543 4.490270 7.418196 7.005838 8.760881 9.118008 2.474524 9.828678 9.497944 10.661915 3.702968 4.300998 3.886558 1.778213 0.000000 4.248904 2.672463 5.072552 4.657235 6.431810 4.935850 7.359074 8.819906 2.168055 9.810988 2.786993 1.095618 6.754649 6.832809 4.716495 4.841055 7.271689 7.277137 9.088196 9.106254 3.056252 9.789081 9.773860 10.820756 2.957623 3.839511 2.772431 1.779786 1.757551 0.000000 2.2803837 0.2861732 0.2761638 -9.93671 -9.91057 -9.90039 -9.89370 -9.89158 -9.88177 -9.87819 -7.93769 -5.95702 -5.95591 -5.95241 -1.11000 -0.98248 -0.97152 -0.77533 -0.73868 -0.71457 -0.66019 -0.63174 -0.60635 -0.55920 -0.53334 -0.51920 -0.50288 -0.46082 -0.45625 -0.43075 -0.41587 -0.40331 -0.39520 -0.39047 -0.38387 -0.37043 -0.35603 -0.34975 -0.34436 -0.33372 -0.31884 -0.31509 -0.30986 -0.30583 -0.29669 -0.28918 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-885.2575 -847.7055 -133.6555 -5.1446 3.1744 -11.6405 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 0 176.14879999999994 AuxInfo=1/0/N:10,11,12,8,7,5,6,9,3,4,2,1/E:(2,3)(9,10)/CRV:9.1,10.1/rA:30SOO1O1CCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1s5;s5;s7;s2;s8;s9;s9;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.872843 0.000000 1.624760 2.838878 0.000000 1.621416 2.894442 2.795993 0.000000 2.842054 4.186988 3.587472 3.279754 0.000000 1.928916 2.789325 2.937380 2.907036 1.527674 0.000000 4.257481 5.292918 5.000385 4.715480 1.550723 2.532012 0.000000 5.404916 6.673925 5.996823 5.599492 2.567154 3.914194 1.546776 0.000000 2.825893 1.499303 3.174054 3.675120 5.492145 4.163138 6.694345 8.032265 0.000000 6.772906 7.854216 7.398319 7.025658 3.949003 5.103154 2.571144 1.543381 9.265189 0.000000 3.420828 2.494407 3.916167 3.588829 6.180011 5.027135 7.485614 8.714900 1.535700 10.020039 0.000000 4.097285 2.385654 4.443954 5.057091 6.469494 5.000694 7.461041 8.909242 1.536125 9.996356 2.575194 0.000000 2.964265 4.413102 3.918981 2.808947 1.106774 2.166688 2.185902 2.808942 5.686697 4.241084 6.106207 6.788201 0.000000 3.036048 4.603657 3.257778 3.584617 1.106950 2.171960 2.186106 2.791163 5.731041 4.236626 6.453504 6.793141 1.783561 0.000000 2.421576 2.686966 3.751361 3.107102 2.218189 1.101861 2.846699 4.290501 4.180798 5.313296 4.951361 4.842950 2.558024 3.120051 0.000000 2.422478 2.926082 2.943292 3.759802 2.228168 1.101226 2.911596 4.330896 4.162044 5.382268 5.296198 4.791311 3.118620 2.539422 1.816496 0.000000 4.543627 5.296472 5.562654 4.874016 2.188981 2.771211 1.109248 2.181088 6.772115 2.795189 7.502156 7.425880 2.530747 3.101847 2.634062 3.267639 0.000000 4.583594 5.437930 5.115818 5.357897 2.192206 2.760123 1.109355 2.180610 6.792817 2.803501 7.774632 7.407793 3.103874 2.550361 3.161125 2.698452 1.779527 0.000000 5.504610 6.935226 5.798898 5.784404 2.793090 4.200287 2.178964 1.108474 8.189459 2.182025 8.905997 9.136711 3.142412 2.558920 4.812709 4.487147 3.093803 2.528143 0.000000 5.461926 6.819115 6.185206 5.328239 2.782004 4.202310 2.179021 1.108544 8.165226 2.181878 8.660943 9.146619 2.566532 3.096768 4.482073 4.846735 2.536318 3.093543 1.775052 0.000000 2.843537 2.118883 2.583460 3.883314 5.509786 4.288797 6.778762 8.047552 1.109420 9.329883 2.188462 2.181879 5.797676 5.532780 4.576847 4.140907 7.031056 6.800748 8.054559 8.241447 0.000000 6.991610 7.896437 7.822863 7.162751 4.273921 5.265355 2.839028 2.198970 9.360734 1.106243 10.068816 10.011882 4.456412 4.802762 5.243618 5.624174 2.609608 3.170848 3.108929 2.548502 9.553086 0.000000 7.026970 7.999627 7.520762 7.511931 4.282751 5.265692 2.840772 2.199557 9.384044 1.106304 10.283616 10.004971 4.814628 4.473966 5.532769 5.317487 3.159284 2.620439 2.548556 3.109254 9.393228 1.786683 0.000000 7.601498 8.804177 8.155767 7.734412 4.761412 6.041084 3.533301 2.199514 10.192269 1.105080 10.887176 10.994090 4.926000 4.915174 6.301162 6.357798 3.811090 3.817492 2.526827 2.525723 10.218935 1.786137 1.786085 0.000000 4.372303 3.453624 4.578267 4.561644 7.185837 6.033249 8.516349 9.738017 2.179139 11.060772 1.105744 2.857495 7.135879 7.375332 6.011461 6.210875 8.572811 8.760599 9.873282 9.698334 2.541050 11.140731 11.296234 11.922001 0.000000 3.042010 2.772681 3.512619 2.853426 5.769315 4.833043 7.176885 8.272307 2.191825 9.654971 1.104057 3.530157 5.563590 5.967880 4.878862 5.251774 7.269834 7.575772 8.409180 8.124768 2.533780 9.757885 9.999187 10.449054 1.790238 0.000000 3.879858 2.745272 4.711164 3.837316 6.425508 5.253133 7.624427 8.879201 2.182092 10.113362 1.104281 2.817342 6.267670 6.866774 4.945215 5.624491 7.480586 7.974284 9.199375 8.768176 3.105112 10.041828 10.424797 10.999923 1.795236 1.788317 0.000000 4.942462 3.367933 5.066336 5.826666 7.451909 6.015106 8.500285 9.926285 2.171077 11.045763 2.828029 1.105561 7.751958 7.695863 5.918076 5.778805 8.505982 8.433458 10.100345 10.155492 2.541936 11.091555 11.042934 12.031231 2.663718 3.845048 3.165055 0.000000 4.235332 2.621789 4.443396 5.456318 6.300867 4.805158 7.155006 8.635693 2.187673 9.636072 3.527164 1.103000 6.789671 6.585387 4.718283 4.368484 7.163348 6.944869 8.833157 9.002139 2.503285 9.685207 9.529581 10.658637 3.857010 4.362500 3.827771 1.794444 0.000000 4.482278 2.630260 5.153796 5.245831 6.686192 5.204236 7.574083 9.047929 2.183684 10.062508 2.833663 1.103997 6.923760 7.170731 4.810599 5.119263 7.376442 7.583950 9.402178 9.232319 3.100608 9.956508 10.117466 11.080928 3.226678 3.831372 2.626924 1.792798 1.793677 0.000000 1.8878192 0.2663289 0.2540188 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= 159 159 159 159 159 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 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= 6328 NPrTT= 30686 LenC2= 5586 LenP2D= 17611. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 2.69D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 159 159 159 159 159 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -937.741354897102 -937.812265382403 -0.070910485301 -938.213439692853 -0.401174310450 -937.395283674473 0.818156018380 -938.283367491498 -0.888083817024 -938.371942539100 -0.088575047602 -938.375370398426 -0.003427859326 -938.375947015393 -0.000576616967 -938.376063740622 -0.000116725229 -938.376067900054 -0.000004159432 -938.376193275192 -0.000125375137 -938.376193386407 -0.000000111216 -938.376193391358 -0.000000004951 -938.376193423899 -0.000000032541 -938.376193435211 -0.000000011312 -938.376193435679 -0.000000000467 -938.376193435694 -0.000000000015 -938.376193435693 0.000000000000 -938.376193436 18 9.366073767470e+02 -4.016901143374e+03 1.236917972750e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93885445. IVT= 102250 IEndB= 102250 NGot= 2818572288 MDV= 2726932824 LenX= 2726932824 LenY= 2726905487 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.92233911e-01 1.10479262e+00 3.56980065e-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 16 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 0.044237250 0.086041400 0.027217098 -0.020753284 0.080472564 0.015822004 0.002675099 -0.050820818 -0.170424862 -0.015503579 -0.129766283 0.120014187 0.001988610 -0.009589203 -0.002886866 0.039384747 0.034425156 0.011378364 -0.005995703 0.001341683 -0.000247854 -0.003251774 0.001067228 0.000535736 -0.041005263 -0.011475700 -0.002583101 0.005031087 -0.001236859 0.000100371 -0.013310748 -0.011550680 0.002108029 0.010156299 0.010129453 0.000861728 -0.000148477 -0.006300394 0.003936871 -0.000259442 -0.001586443 -0.006723271 -0.003115026 0.000755003 0.004818135 -0.002908842 0.003955403 -0.002688513 0.000936075 0.002672991 0.007715531 0.000967208 0.007668963 -0.003378425 -0.001341625 -0.003242437 -0.007184423 -0.000586452 -0.007341142 0.002872539 -0.000716689 -0.003091865 -0.008953998 0.001147585 0.002620283 0.006744553 0.000606430 0.006537950 -0.003225211 0.007337463 -0.001634160 -0.000859394 -0.006977135 0.002081335 -0.000036817 0.003416353 -0.004994412 0.001134285 0.002035748 0.001588739 0.003727790 -0.004482764 -0.003638686 -0.001576668 0.000769525 0.004477397 -0.004939894 -0.000332674 0.000433534 0.006722075 0.170424862 0.031035591 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -938.460311515544 -938.460320431688 -0.000008916144 -938.460320232194 0.000000199494 -938.460320451079 -0.000000218885 -938.460320467693 -0.000000016614 -938.460320471415 -0.000000003722 -938.460320472020 -0.000000000605 -938.460320472195 -0.000000000175 -938.460320472183 0.000000000012 -938.460320472 9 9.346749502852e+02 -3.918676971482e+03 1.189566884426e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93885445. IVT= 102250 IEndB= 102250 NGot= 2818572288 MDV= 2726932824 LenX= 2726932824 LenY= 2726905487 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= 13530 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 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 -88.299477 -18.795537 -18.774598 -18.773702 -9.963481 -9.960314 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-0.64780 0.20699 -0.41960 -0.12047 0.19155 -0.13699 0.13574 -0.11073 0.14377 -0.08576 0.04427 -0.17442 -0.00839 -0.01574 -0.09611 -0.01718 -0.05542 -0.05573 -0.00697 -0.01517 -0.14259 0.03153 -0.01733 -0.00725 0.01022 -0.00080 0.00499 -0.00307 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74111 1.22727 0.97868 1.00465 1.16766 0.54805 1.79740 1.79600 1.79573 0.21024 0.20932 0.20836 0.68919 0.68368 0.69230 0.55469 0.39868 0.27494 1.13271 0.85905 0.96464 0.96560 0.97032 1.09228 1.23984 0.27482 0.43248 0.48571 1.13288 0.85889 0.98062 1.01989 1.18805 1.23825 0.82933 0.49847 0.49650 0.29074 1.13288 0.85889 0.98118 1.02009 1.19955 0.98122 1.07486 0.49599 0.36063 0.41750 1.17426 0.81426 0.72296 0.62682 0.82980 0.89763 0.94390 0.01161 0.12619 0.16960 1.17443 0.81399 0.73380 0.77001 0.78989 0.85221 0.97137 0.07774 0.13835 0.27996 1.17432 0.81425 0.72584 0.61846 0.84661 0.88198 0.91900 0.03848 0.13683 0.18705 1.17431 0.81429 0.72492 0.61011 0.84634 0.88475 0.91978 0.04575 0.14013 0.19203 1.17452 0.81412 0.75087 0.53278 0.68222 0.90369 0.93508 -0.00144 0.04803 0.14558 1.17426 0.81437 0.72478 0.68656 0.88538 0.89986 0.91624 0.16921 0.19619 0.22356 1.17424 0.81437 0.72780 0.67626 0.91245 0.89643 0.90879 0.19059 0.16851 0.18605 1.17425 0.81432 0.72784 0.68696 0.90716 0.87100 0.93278 0.19237 0.13680 0.22721 0.50786 0.25396 0.50998 0.26332 0.50415 0.20921 0.50496 0.21206 0.51264 0.29026 0.51283 0.29013 0.51358 0.28404 0.51348 0.28287 0.51217 0.24675 0.51060 0.27772 0.51062 0.27805 0.51071 0.26693 0.50782 0.28686 0.50799 0.24247 0.50788 0.27072 0.50682 0.28189 0.50940 0.25740 0.50825 0.26582 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 S 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 1.022054 -0.417439 -0.533641 -0.522766 -0.317022 -0.601763 -0.342814 -0.352401 0.014553 -0.690392 -0.655491 -0.670697 0.238174 0.226701 0.286647 0.282987 0.197107 0.197033 0.202381 0.203643 0.241078 0.211684 0.211323 0.222366 0.205320 0.249547 0.221397 0.211291 0.233204 0.225936 0.00000 6.33637421e-01 1.34918049e+00 2.53397328e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6105 3.4293 0.6441 3.8430 -66.2726 -89.2495 -88.6425 -3.0372 -0.9605 -0.7400 15.1156 -7.8613 -7.2543 -3.0372 -0.9605 -0.7400 -33.1019 30.1012 10.3258 6.2030 6.0229 -2.2367 10.6169 14.6159 -5.1303 1.9137 -4846.5216 -592.5779 -322.8460 -80.7694 26.3685 -51.5725 -10.2176 5.1637 -16.5865 -955.8924 -911.9080 -151.6026 -10.6335 7.2031 -22.3660 0 -938.4603205 5.777E-9 8.75E-6 11.238087,-5.8446782,-5.3934087,-2.2580577,-0.7141324,-0.5501796 C01 [X(C8H18O3S1)] 0.6336374 1.3491805 0.2533973 @ 0.000019814 0.000014455 -0.000021376 0.000000780 0.000009450 0.000010622 0.000007970 0.000007122 -0.000028033 -0.000003259 -0.000031149 0.000013762 0.000000548 0.000015883 0.000001076 -0.000009651 0.000013208 0.000018893 -0.000001176 -0.000011054 0.000003178 0.000001150 0.000007845 0.000000655 -0.000021951 -0.000003005 0.000011361 -0.000008612 -0.000000899 0.000001898 -0.000003628 -0.000000027 -0.000016573 0.000000812 -0.000013367 -0.000015087 0.000002551 -0.000004195 -0.000005777 -0.000000141 0.000001707 -0.000004175 -0.000003044 -0.000009449 -0.000002952 0.000008297 -0.000000142 -0.000001707 -0.000000347 -0.000002135 0.000001099 -0.000000992 0.000003443 0.000006510 0.000000038 0.000005502 0.000000233 0.000003294 -0.000002308 -0.000004522 0.000006949 0.000009282 0.000001490 -0.000000358 -0.000003286 0.000003416 0.000002568 0.000000035 0.000007191 0.000000438 0.000000325 0.000003871 -0.000001034 -0.000005148 -0.000002302 0.000001005 0.000001339 -0.000004488 -0.000001928 -0.000006061 -0.000004507 -0.000000694 0.000002888 0.000012727 -0.000005184 0.000003969 0.000006444 0.000005783 -0.000004226 0.000007073 176.14879999999994 AuxInfo=1/0/N:10,11,12,8,7,5,6,9,3,4,2,1/E:(2,3)(9,10)/CRV:9.1,10.1/rA:30SOO1O1CCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1s5;s5;s7;s2;s8;s9;s9;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2152 CBGUSER 000150337 EM64L-G09RevD.01 3-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C8H18O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 176.14879999999994 0 1 AuxInfo=1/0/N:10,11,12,8,7,5,6,9,3,4,2,1/E:(2,3)(9,10)/CRV:9.1,10.1/rA:30SOO1O1CCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1s5;s5;s7;s2;s8;s9;s9;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10744.inp" -scrdir="/scratch/" chk=000150337-Freq.chk nprocshared=12 mem=21GB #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 000150337 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 32 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 31.9720718 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 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000124 0.000034 0.092720 0.031252 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.733073e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 855.9748250193 164 372 164 53 53 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.14879999999994 AuxInfo=1/0/N:10,11,12,8,7,5,6,9,3,4,2,1/E:(2,3)(9,10)/CRV:9.1,10.1/rA:30SOO1O1CCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1s5;s5;s7;s2;s8;s9;s9;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.872843 0.000000 1.624760 2.838877 0.000000 1.621416 2.894443 2.795994 0.000000 2.842054 4.186988 3.587472 3.279753 0.000000 1.928916 2.789325 2.937380 2.907036 1.527673 0.000000 4.257481 5.292918 5.000385 4.715480 1.550724 2.532012 0.000000 5.404917 6.673925 5.996823 5.599492 2.567155 3.914194 1.546776 0.000000 2.825893 1.499302 3.174054 3.675121 5.492144 4.163139 6.694345 8.032265 0.000000 6.772905 7.854216 7.398319 7.025657 3.949003 5.103153 2.571144 1.543381 9.265189 0.000000 3.420827 2.494407 3.916166 3.588829 6.180010 5.027135 7.485614 8.714900 1.535700 10.020039 0.000000 4.097285 2.385654 4.443954 5.057091 6.469494 5.000695 7.461041 8.909243 1.536125 9.996356 2.575194 0.000000 2.964265 4.413103 3.918980 2.808946 1.106774 2.166688 2.185902 2.808942 5.686697 4.241083 6.106206 6.788202 0.000000 3.036049 4.603657 3.257779 3.584617 1.106950 2.171960 2.186106 2.791162 5.731041 4.236625 6.453504 6.793142 1.783561 0.000000 2.421577 2.686966 3.751361 3.107102 2.218189 1.101861 2.846699 4.290501 4.180798 5.313296 4.951360 4.842950 2.558024 3.120051 0.000000 2.422478 2.926082 2.943292 3.759802 2.228168 1.101225 2.911596 4.330896 4.162044 5.382267 5.296198 4.791311 3.118620 2.539422 1.816495 0.000000 4.543627 5.296472 5.562653 4.874015 2.188981 2.771210 1.109247 2.181088 6.772115 2.795188 7.502155 7.425881 2.530747 3.101846 2.634062 3.267639 0.000000 4.583594 5.437929 5.115818 5.357896 2.192206 2.760123 1.109355 2.180610 6.792817 2.803501 7.774632 7.407794 3.103874 2.550360 3.161125 2.698452 1.779527 0.000000 5.504610 6.935226 5.798898 5.784403 2.793090 4.200287 2.178965 1.108475 8.189459 2.182025 8.905996 9.136711 3.142412 2.558920 4.812709 4.487147 3.093803 2.528142 0.000000 5.461926 6.819115 6.185206 5.328239 2.782004 4.202309 2.179021 1.108544 8.165227 2.181877 8.660943 9.146620 2.566533 3.096768 4.482073 4.846735 2.536318 3.093543 1.775052 0.000000 2.843537 2.118882 2.583460 3.883314 5.509786 4.288797 6.778762 8.047552 1.109420 9.329882 2.188462 2.181878 5.797676 5.532780 4.576847 4.140907 7.031055 6.800747 8.054559 8.241447 0.000000 6.991611 7.896438 7.822864 7.162751 4.273922 5.265355 2.839028 2.198970 9.360734 1.106243 10.068816 10.011883 4.456413 4.802761 5.243618 5.624175 2.609608 3.170848 3.108929 2.548501 9.553086 0.000000 7.026971 7.999627 7.520763 7.511931 4.282752 5.265692 2.840772 2.199557 9.384044 1.106304 10.283616 10.004972 4.814629 4.473966 5.532769 5.317488 3.159285 2.620440 2.548556 3.109254 9.393229 1.786682 0.000000 7.601498 8.804177 8.155767 7.734411 4.761412 6.041083 3.533301 2.199513 10.192269 1.105080 10.887175 10.994090 4.926000 4.915173 6.301162 6.357797 3.811090 3.817492 2.526827 2.525722 10.218934 1.786137 1.786083 0.000000 4.372303 3.453624 4.578267 4.561644 7.185837 6.033249 8.516349 9.738018 2.179139 11.060771 1.105744 2.857495 7.135879 7.375333 6.011461 6.210875 8.572811 8.760599 9.873282 9.698334 2.541050 11.140731 11.296234 11.922000 0.000000 3.042010 2.772682 3.512619 2.853426 5.769315 4.833044 7.176885 8.272307 2.191826 9.654970 1.104057 3.530158 5.563589 5.967881 4.878863 5.251774 7.269834 7.575772 8.409180 8.124768 2.533780 9.757886 9.999188 10.449054 1.790238 0.000000 3.879858 2.745272 4.711164 3.837316 6.425508 5.253133 7.624427 8.879201 2.182092 10.113362 1.104281 2.817341 6.267670 6.866774 4.945215 5.624490 7.480586 7.974283 9.199375 8.768177 3.105111 10.041828 10.424798 10.999923 1.795236 1.788317 0.000000 4.942462 3.367932 5.066336 5.826666 7.451908 6.015106 8.500285 9.926286 2.171077 11.045763 2.828029 1.105561 7.751958 7.695863 5.918076 5.778805 8.505982 8.433458 10.100345 10.155493 2.541936 11.091556 11.042935 12.031231 2.663718 3.845048 3.165054 0.000000 4.235331 2.621788 4.443395 5.456318 6.300866 4.805158 7.155005 8.635693 2.187673 9.636071 3.527164 1.103000 6.789671 6.585387 4.718282 4.368484 7.163348 6.944868 8.833156 9.002139 2.503285 9.685207 9.529581 10.658636 3.857009 4.362500 3.827770 1.794445 0.000000 4.482278 2.630260 5.153796 5.245832 6.686192 5.204237 7.574083 9.047930 2.183684 10.062508 2.833663 1.103996 6.923761 7.170731 4.810599 5.119263 7.376442 7.583950 9.402178 9.232319 3.100607 9.956509 10.117467 11.080928 3.226678 3.831372 2.626923 1.792798 1.793676 0.000000 C8H18O3S 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 0 176.14879999999994 AuxInfo=1/0/N:10,11,12,8,7,5,6,9,3,4,2,1/E:(2,3)(9,10)/CRV:9.1,10.1/rA:30SOO1O1CCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1s5;s5;s7;s2;s8;s9;s9;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8878193 0.2663289 0.2540188 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= 6328 NPrTT= 30686 LenC2= 5586 LenP2D= 17611. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 2.69D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 159 159 159 159 159 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -937.792184021421 -938.005762254348 -0.213578232927 -937.583870649480 0.421891604868 -937.652476554852 -0.068605905371 -938.398062723525 -0.745586168673 -938.285397732815 0.112664990710 -938.422348678935 -0.136950946120 -938.458892309907 -0.036543630972 -938.460187906965 -0.001295597058 -938.460395452453 -0.000207545488 -938.460408491514 -0.000013039060 -938.460410799556 -0.000002308042 -938.460289278673 0.000121520883 -938.460289388283 -0.000000109610 -938.460289045435 0.000000342847 -938.460289470068 -0.000000424632 -938.460289477456 -0.000000007388 -938.460289478686 -0.000000001231 -938.460289478849 -0.000000000162 -938.460289478862 -0.000000000013 -938.460289479 20 9.346750609754e+02 -3.918677125040e+03 1.189566949566e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93885721. IVT= 102526 IEndB= 102526 NGot= 2818572288 MDV= 2726932548 LenX= 2726932548 LenY= 2726905211 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571820 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93792017. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 6.33D-15 1.08D-09 XBig12= 2.07D+02 6.95D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.33D-15 1.08D-09 XBig12= 2.52D+02 3.62D+00. 90 vectors produced by pass 2 Test12= 6.33D-15 1.08D-09 XBig12= 4.57D-01 1.36D-01. 90 vectors produced by pass 3 Test12= 6.33D-15 1.08D-09 XBig12= 1.61D-04 1.71D-03. 41 vectors produced by pass 4 Test12= 6.33D-15 1.08D-09 XBig12= 1.14D-08 9.02D-06. 4 vectors produced by pass 5 Test12= 6.33D-15 1.08D-09 XBig12= 2.38D-13 5.71D-08. 1 vectors produced by pass 6 Test12= 6.33D-15 1.08D-09 XBig12= 7.58D-17 1.49D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 406 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 175.984 5.600 112.589 0.981 1.500 104.473 235.297 23.155 235.906 7.454 5.046 244.521 (Enter /mnt/data/applications/G09/g09/l716.exe) PT877.700S Sun Sep 3 00:21:25 2017 -88.29948 -18.79555 -18.77459 -18.77370 -9.96348 -9.96032 -9.92288 -9.91244 -9.90366 -9.89466 -9.89043 -9.88521 -7.89058 -5.91035 -5.90929 -5.90736 -0.98705 -0.91026 -0.88592 -0.76104 -0.71919 -0.70208 -0.65451 -0.62669 -0.59789 -0.55450 -0.53386 -0.52087 -0.47085 -0.45845 -0.43994 -0.42069 -0.40718 -0.39766 -0.39103 -0.38873 -0.37979 -0.36303 -0.35924 -0.34587 -0.34086 -0.32806 -0.31710 -0.31637 -0.30797 -0.30614 -0.30055 -0.29308 -0.26015 -0.25309 -0.24803 -0.24623 -0.23289 -0.11280 -0.05460 -0.00847 0.02023 0.06638 0.07502 0.08189 0.09374 0.10441 0.11265 0.12025 0.12112 0.12740 0.13252 0.14936 0.15349 0.15875 0.16302 0.16740 0.17130 0.17363 0.18107 0.18616 0.19119 0.19534 0.20514 0.21444 0.22409 0.22633 0.23626 0.26450 0.26482 0.27494 0.27697 0.28189 0.28725 0.29452 0.29814 0.32265 0.32923 0.33426 0.34332 0.35346 0.36421 0.37030 0.40681 0.41582 0.43103 0.44522 0.45859 0.46190 0.48675 0.52355 0.53418 0.55863 0.61230 0.65044 0.68357 0.69909 0.73479 0.74501 0.75651 0.77136 0.80452 0.83258 0.85113 0.87122 0.90337 0.91037 0.93350 0.96552 0.96986 0.98207 0.99190 1.00108 1.00550 1.05175 1.06715 1.07373 1.08725 1.09695 1.10673 1.11928 1.12579 1.13166 1.14339 1.17957 1.18879 1.23545 1.26543 1.28596 1.37779 1.43405 1.44840 1.66917 5.06744 5.08646 5.20301 7.27904 22.46411 22.47206 22.55005 22.59999 22.62028 22.62752 22.64001 22.65256 41.40416 41.41427 41.48479 191.50521 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 S 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 1.022081 -0.417408 -0.533671 -0.522747 -0.316915 -0.601823 -0.342769 -0.352340 0.014526 -0.690391 -0.655497 -0.670720 0.238137 0.226675 0.286648 0.282980 0.197094 0.197008 0.202364 0.203622 0.241085 0.211678 0.211312 0.222356 0.205310 0.249558 0.221395 0.211300 0.233207 0.225945 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S O O O C C C C C C C C 1.022081 -0.417408 -0.533671 -0.522747 0.147897 -0.032195 0.051333 0.053646 0.255611 -0.045044 0.020766 -0.000268 0.00000 -6.53194219e-01 1.35832432e+00 -1.20193556e-01 1.75984310e+02 5.60047464e+00 1.12589323e+02 9.81203923e-01 1.50042765e+00 1.04473056e+02 -32.6925 -10.1092 -0.0006 0.0013 0.0013 2.5466 15.6984 25.7795 39.2978 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -22.5154 23.7032 38.9213 42.3531 69.9296 92.2851 113.9265 120.9606 169.1838 175.8097 178.8729 208.6725 223.4300 228.7125 252.0253 305.7506 311.2710 353.9468 374.8480 412.3918 439.9743 490.8648 569.6261 604.9367 730.8576 759.9412 776.0706 826.5780 839.8141 891.0452 893.1516 922.1530 927.8162 939.5318 967.0810 1006.2230 1051.8088 1069.9784 1085.6498 1101.4878 1112.6339 1150.2646 1174.2120 1193.1706 1226.9762 1251.7980 1279.7880 1289.1922 1294.2999 1318.9084 1335.7635 1339.0298 1347.5052 1378.3669 1390.9703 1397.0360 1413.5265 1454.0348 1463.1958 1465.7343 1467.8036 1470.1362 1478.0004 1481.0295 1483.3767 1488.0765 2963.2673 2974.9707 2975.3091 2986.0965 2988.5995 2991.3302 2995.5729 3005.5888 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