Gaussian 09 GINC-KIMIK2108 CBGUSER 000007275 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 152.1058 0 1 AuxInfo=1/0/N:12,11,9,8,6,10,5,4,7,3,2,1/rA:28OOCCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1;s1s3;;s4s5;s2s5;s3;s5s8;s2s7;s3;s10;s4;s5;s6;s6;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4801.inp" -scrdir="/scratch/" chk=000007275.chk nprocshared=8 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 000007275 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 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 3 3 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 3 4 7 10 4 8 11 6 13 6 7 9 14 15 16 10 17 9 18 19 20 21 12 22 23 24 25 26 27 28 1.4287 1.4415 1.4234 1.4334 1.505 1.4931 1.4869 1.4962 1.0808 1.5379 1.5063 1.5371 1.0997 1.0977 1.0971 1.4885 1.0816 1.5288 1.0973 1.0964 1.098 1.0968 1.4808 1.0805 1.0956 1.0949 1.095 1.0943 1.0952 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 4 4 8 1 1 3 3 6 6 6 6 7 7 9 4 4 4 5 5 15 2 2 5 5 10 3 3 3 9 9 18 5 5 5 8 8 20 2 2 7 7 12 3 3 3 23 23 24 10 10 10 26 26 27 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 8 11 8 11 11 6 13 6 13 13 7 9 14 9 14 14 5 15 16 15 16 16 5 17 10 17 17 9 18 19 18 19 19 8 20 21 20 21 21 12 22 12 22 22 23 24 25 24 25 25 26 27 28 27 28 28 115.641 112.7939 120.4566 118.5667 116.677 113.4075 117.1938 121.2663 120.6883 113.8312 110.7023 110.5713 107.9026 110.9727 109.0022 107.5736 112.5459 109.2622 109.2601 110.4974 109.0531 106.0047 113.6862 118.8344 120.1783 114.3973 119.3318 113.3188 108.7218 110.0111 108.5331 109.248 106.7883 111.262 109.6163 110.5237 109.8912 109.0766 106.3492 114.382 118.4244 120.0093 120.219 113.9681 112.2115 110.3851 110.6251 107.6894 107.6401 108.1366 110.1707 112.3611 110.1126 107.964 108.0523 108.048 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 8 8 11 11 1 1 1 4 4 4 11 11 11 1 1 1 4 4 4 8 8 8 1 1 1 3 3 3 13 13 13 7 7 7 9 9 9 14 14 14 6 6 6 9 9 9 14 14 14 6 6 6 7 7 7 14 14 14 5 5 17 17 3 3 3 18 18 18 19 19 19 2 2 2 7 7 7 22 22 22 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 4 4 4 4 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 6 13 6 13 9 18 19 9 18 19 9 18 19 23 24 25 23 24 25 23 24 25 5 15 16 5 15 16 5 15 16 4 15 16 4 15 16 4 15 16 2 10 17 2 10 17 2 10 17 8 20 21 8 20 21 8 20 21 12 22 12 22 5 20 21 5 20 21 5 20 21 26 27 28 26 27 28 26 27 28 -3.6508 151.8599 -159.5995 -4.0888 -49.7254 -170.4925 72.8924 17.6606 -103.1065 140.2784 174.0462 53.279 -63.3361 38.7389 158.863 -81.4881 -26.983 93.1411 -147.21 176.1689 -63.707 55.9418 84.7129 -38.4282 -153.9901 19.136 -104.0051 140.433 -137.9283 98.9306 -16.6313 -171.7621 -49.3142 66.8229 -48.3593 74.0885 -169.7743 69.037 -168.5152 -52.378 -86.824 -153.4413 54.1859 150.0052 83.3878 -68.985 31.7115 -34.9059 172.7213 64.1209 -57.6324 -174.5373 -172.6328 65.6138 -51.291 -53.4776 -175.2309 67.8642 -157.1877 -5.6298 -6.1616 145.3963 -47.3845 74.2088 -169.5679 73.4892 -164.9175 -48.6942 -170.4242 -48.8308 67.3925 -84.1827 36.2421 156.7332 -150.2892 -29.8644 90.6267 56.4792 176.9039 -62.605 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 168 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 28 28 28 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= 5460 NPrTT= 27328 LenC2= 5150 LenP2D= 17841. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.61D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00196 0.00601 0.00685 0.00936 0.00969 0.01364 0.02011 0.02278 0.02292 0.02529 0.02998 0.03233 0.03676 0.03680 0.03950 0.04800 0.04883 0.05017 0.05371 0.05850 0.05932 0.05967 0.06008 0.06025 0.07497 0.07990 0.08533 0.08621 0.08923 0.11512 0.12914 0.13168 0.13982 0.14812 0.15217 0.15514 0.15980 0.16000 0.16002 0.16030 0.16073 0.16249 0.16369 0.16811 0.17948 0.18537 0.19662 0.21343 0.24920 0.27240 0.27722 0.28615 0.28860 0.29708 0.31204 0.31397 0.31853 0.32417 0.33002 0.33733 0.33915 0.33943 0.33982 0.34034 0.34049 0.34068 0.34125 0.34182 0.34230 0.34268 0.34280 0.34360 0.34558 0.35753 0.35847 0.35953 0.38945 0.39466 RFO step: Lambda=-7.38335459D-07. 1 2 3 0.00233973 0.00000320 0.00000000 0.00000448 0.00000366 0.00000366 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 2.87692 2.88132 2.87114 2.87561 2.84487 2.88537 2.86759 2.87673 2.07765 2.93468 2.86684 2.93018 2.09818 2.09491 2.08932 2.83058 2.08298 2.91921 2.09716 2.09336 2.09163 2.09216 2.85903 2.07989 2.08490 2.09112 2.08967 2.08783 2.08570 2.09137 1.98411 1.99448 2.07295 2.09641 2.03261 2.01620 1.94969 2.14020 2.04439 2.02701 1.92263 1.93965 1.89049 1.93880 1.88333 1.88705 1.98496 1.88102 1.91588 1.91602 1.90165 1.86023 2.02885 1.96163 2.14810 2.01140 2.04118 1.97064 1.88836 1.89790 1.91446 1.92428 1.86485 1.93146 1.91345 1.92149 1.90670 1.91098 1.87895 2.02555 1.95370 2.13987 2.03761 2.02610 1.93284 1.93474 1.93301 1.89314 1.88410 1.88431 1.93592 1.93015 1.93099 1.88578 1.88586 1.89363 0.00855 2.73693 -2.69636 0.03203 -0.81936 -2.94164 1.32217 0.36900 -1.75328 2.51053 3.08961 0.96733 -1.05205 0.70164 2.80386 -1.38808 -0.49717 1.60505 -2.58689 3.07139 -1.10958 0.98166 1.38491 -0.74344 -2.76286 0.16737 -1.96097 2.30279 -2.56482 1.59002 -0.42940 -2.86706 -0.75821 1.27288 -0.71059 1.39826 -2.85383 1.35995 -2.81439 -0.78329 -1.24924 -2.48091 1.09985 2.87698 1.64531 -1.05712 0.81135 -0.42032 -3.12275 1.10884 -0.99549 -3.05942 -3.02714 1.15172 -0.91221 -0.96377 -3.06809 1.15117 -2.66212 0.04456 0.03339 2.74007 -0.92061 1.18773 -3.04175 1.18687 -2.98798 -0.93428 -3.04734 -0.93900 1.11470 -1.33268 0.75930 2.85789 -2.55690 -0.46493 1.63366 1.01696 3.10893 -1.07567 0.00001 -0.00008 -0.00013 -0.00016 -0.00003 0.00010 0.00020 0.00015 0.00006 0.00005 0.00020 -0.00008 0.00003 0.00004 -0.00001 -0.00002 0.00007 0.00008 0.00003 0.00002 0.00003 0.00002 0.00027 0.00005 0.00002 0.00000 0.00003 0.00003 0.00001 -0.00001 0.00007 0.00002 0.00002 0.00007 -0.00010 0.00002 -0.00002 -0.00004 0.00004 -0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00004 0.00004 0.00005 -0.00010 0.00005 -0.00001 -0.00003 0.00000 0.00003 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00003 0.00000 0.00004 -0.00004 -0.00003 -0.00004 -0.00001 0.00004 0.00002 0.00003 -0.00001 -0.00006 -0.00004 0.00003 0.00003 0.00005 0.00000 -0.00003 0.00003 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00003 0.00002 0.00003 0.00002 0.00001 0.00002 -0.00040 -0.00065 -0.00071 -0.00085 -0.00014 0.00031 0.00069 0.00057 0.00023 0.00021 0.00081 -0.00001 0.00014 0.00028 -0.00002 -0.00016 0.00023 0.00016 0.00004 0.00020 -0.00002 0.00013 0.00098 0.00015 0.00012 0.00001 0.00016 0.00015 0.00011 0.00007 0.00068 0.00006 -0.00006 0.00012 -0.00031 0.00038 0.00018 -0.00010 0.00022 -0.00032 -0.00061 0.00047 0.00002 0.00024 -0.00017 0.00005 0.00035 -0.00011 -0.00022 -0.00007 0.00001 0.00000 0.00002 0.00083 0.00003 -0.00063 0.00040 -0.00004 -0.00037 0.00011 0.00004 0.00023 0.00003 -0.00005 0.00020 -0.00004 -0.00015 -0.00015 0.00020 -0.00026 0.00092 -0.00032 0.00032 -0.00025 -0.00034 -0.00009 0.00020 0.00031 -0.00005 -0.00002 -0.00003 -0.00038 -0.00009 0.00004 0.00011 0.00037 -0.00028 -0.00092 0.00047 -0.00017 0.00142 0.00166 0.00176 0.00151 0.00175 0.00185 0.00090 0.00113 0.00124 0.00027 0.00038 0.00042 0.00039 0.00050 0.00054 0.00107 0.00118 0.00122 -0.00142 -0.00149 -0.00132 -0.00159 -0.00167 -0.00149 -0.00107 -0.00114 -0.00096 0.00186 0.00192 0.00189 0.00205 0.00212 0.00208 0.00240 0.00247 0.00243 0.00154 0.00171 0.00216 0.00121 0.00138 0.00184 0.00112 0.00129 0.00174 -0.00101 -0.00092 -0.00126 -0.00130 -0.00121 -0.00155 -0.00134 -0.00125 -0.00159 -0.00031 -0.00101 -0.00099 -0.00169 -0.00088 -0.00076 -0.00070 -0.00135 -0.00124 -0.00117 -0.00116 -0.00104 -0.00098 0.00152 0.00129 0.00146 0.00183 0.00161 0.00177 0.00241 0.00219 0.00235 0.00011 -0.00001 -0.00017 -0.00015 -0.00009 0.00000 0.00002 0.00000 -0.00002 0.00012 0.00005 -0.00042 -0.00005 -0.00015 -0.00001 0.00011 -0.00001 0.00008 0.00005 -0.00015 0.00009 -0.00006 0.00006 0.00002 -0.00004 -0.00002 -0.00008 -0.00005 -0.00007 -0.00012 0.00002 0.00020 -0.00004 0.00014 -0.00018 -0.00004 0.00012 0.00000 0.00005 -0.00010 0.00015 -0.00001 0.00023 -0.00028 -0.00008 0.00000 -0.00002 -0.00031 -0.00002 -0.00003 0.00024 0.00015 -0.00003 -0.00002 0.00031 -0.00034 0.00018 -0.00030 -0.00014 0.00012 0.00025 -0.00001 0.00009 -0.00016 -0.00015 -0.00017 0.00019 0.00029 0.00000 0.00000 -0.00011 0.00009 0.00030 -0.00022 0.00008 -0.00013 -0.00041 0.00015 0.00012 0.00021 -0.00020 -0.00010 -0.00017 0.00012 0.00021 0.00016 -0.00005 -0.00019 0.00016 0.00003 0.00079 0.00076 0.00067 0.00078 0.00075 0.00066 0.00065 0.00062 0.00052 0.00090 0.00105 0.00096 0.00078 0.00094 0.00085 0.00096 0.00112 0.00103 -0.00057 -0.00030 -0.00029 -0.00063 -0.00036 -0.00035 -0.00053 -0.00025 -0.00025 0.00068 0.00025 0.00055 0.00042 -0.00001 0.00029 0.00056 0.00013 0.00042 -0.00064 -0.00066 -0.00109 -0.00054 -0.00056 -0.00099 -0.00032 -0.00034 -0.00078 0.00038 0.00034 0.00053 0.00037 0.00033 0.00052 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0.00250 0.00251 0.00154 0.00175 0.00176 0.00117 0.00143 0.00139 0.00118 0.00144 0.00140 0.00203 0.00230 0.00225 -0.00199 -0.00179 -0.00161 -0.00222 -0.00202 -0.00184 -0.00159 -0.00140 -0.00121 0.00254 0.00217 0.00244 0.00247 0.00210 0.00237 0.00296 0.00259 0.00286 0.00090 0.00106 0.00107 0.00067 0.00083 0.00084 0.00079 0.00096 0.00096 -0.00063 -0.00058 -0.00073 -0.00093 -0.00088 -0.00103 -0.00124 -0.00119 -0.00134 -0.00058 -0.00091 -0.00094 -0.00127 -0.00185 -0.00190 -0.00155 -0.00252 -0.00257 -0.00222 -0.00208 -0.00212 -0.00177 0.00339 0.00312 0.00331 0.00376 0.00349 0.00367 0.00384 0.00357 0.00376 2.87663 2.88066 2.87026 2.87461 2.84464 2.88567 2.86829 2.87730 2.07787 2.93501 2.86770 2.92976 2.09827 2.09504 2.08928 2.83053 2.08320 2.91944 2.09726 2.09342 2.09170 2.09223 2.86007 2.08006 2.08498 2.09110 2.08975 2.08793 2.08574 2.09132 1.98481 1.99474 2.07286 2.09667 2.03211 2.01654 1.94999 2.14012 2.04465 2.02658 1.92217 1.94011 1.89074 1.93874 1.88307 1.88710 1.98530 1.88061 1.91563 1.91592 1.90190 1.86038 2.02884 1.96244 2.14844 2.01044 2.04175 1.97031 1.88785 1.89813 1.91475 1.92450 1.86496 1.93125 1.91350 1.92128 1.90674 1.91112 1.87915 2.02529 1.95452 2.13964 2.03822 2.02563 1.93259 1.93452 1.93280 1.89360 1.88416 1.88450 1.93568 1.92968 1.93073 1.88594 1.88619 1.89416 0.00822 2.73582 -2.69572 0.03188 -0.81715 -2.93922 1.32460 0.37129 -1.75078 2.51304 3.09115 0.96908 -1.05029 0.70281 2.80530 -1.38669 -0.49599 1.60650 -2.58550 3.07342 -1.10728 0.98391 1.38292 -0.74523 -2.76447 0.16515 -1.96300 2.30095 -2.56641 1.58862 -0.43062 -2.86452 -0.75604 1.27532 -0.70812 1.40036 -2.85147 1.36291 -2.81180 -0.78044 -1.24834 -2.47985 1.10092 2.87764 1.64614 -1.05628 0.81214 -0.41936 -3.12178 1.10821 -0.99607 -3.06014 -3.02807 1.15084 -0.91324 -0.96501 -3.06928 1.14983 -2.66270 0.04365 0.03245 2.73880 -0.92246 1.18584 -3.04330 1.18434 -2.99055 -0.93650 -3.04942 -0.94112 1.11293 -1.32928 0.76242 2.86119 -2.55314 -0.46144 1.63733 1.02080 3.11250 -1.07191 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000271 0.000046 0.009876 0.002339 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.130092e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 3 3 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 3 4 7 10 4 8 11 6 13 6 7 9 14 15 16 10 17 9 18 19 20 21 12 22 23 24 25 26 27 28 1.5224 1.5247 1.5193 1.5217 1.5054 1.5269 1.5175 1.5223 1.0994 1.553 1.5171 1.5506 1.1103 1.1086 1.1056 1.4979 1.1023 1.5448 1.1098 1.1078 1.1068 1.1071 1.5129 1.1006 1.1033 1.1066 1.1058 1.1048 1.1037 1.1067 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-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 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 1 1 4 4 8 1 1 3 3 6 6 6 6 7 7 9 4 4 4 5 5 15 2 2 5 5 10 3 3 3 9 9 18 5 5 5 8 8 20 2 2 7 7 12 3 3 3 23 23 24 10 10 10 26 26 27 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 8 11 8 11 11 6 13 6 13 13 7 9 14 9 14 14 5 15 16 15 16 16 5 17 10 17 17 9 18 19 18 19 19 8 20 21 20 21 21 12 22 12 22 22 23 24 25 24 25 25 26 27 28 27 28 28 113.6811 114.2752 118.7716 120.1154 116.4601 115.5197 111.7088 122.6247 117.1348 116.1389 110.1586 111.1336 108.3169 111.0848 107.9068 108.1203 113.7298 107.7746 109.7717 109.7797 108.9564 106.5832 116.2447 112.393 123.0769 115.2448 116.951 112.9095 108.195 108.7417 109.6904 110.2533 106.8478 110.6643 109.6326 110.0934 109.2461 109.4909 107.6558 116.0557 111.9389 122.6053 116.7463 116.0871 110.7438 110.8527 110.7534 108.4688 107.9507 107.9632 110.9199 110.5894 110.6374 108.0475 108.0521 108.4972 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 8 8 11 11 1 1 1 4 4 4 11 11 11 1 1 1 4 4 4 8 8 8 1 1 1 3 3 3 13 13 13 7 7 7 9 9 9 14 14 14 6 6 6 9 9 9 14 14 14 6 6 6 7 7 7 14 14 14 5 5 17 17 3 3 3 18 18 18 19 19 19 2 2 2 7 7 7 22 22 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 4 4 4 4 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 6 13 6 13 9 18 19 9 18 19 9 18 19 23 24 25 23 24 25 23 24 25 5 15 16 5 15 16 5 15 16 4 15 16 4 15 16 4 15 16 2 10 17 2 10 17 2 10 17 8 20 21 8 20 21 8 20 21 12 22 12 22 5 20 21 5 20 21 5 20 21 26 27 28 26 27 28 26 27 0.4896 156.8148 -154.4898 1.8353 -46.946 -168.5436 75.7545 21.1423 -100.4553 143.8428 177.0215 55.4239 -60.278 40.2011 160.6495 -79.5313 -28.4856 91.9628 -148.218 175.9776 -63.574 56.2452 79.3492 -42.596 -158.3003 9.5897 -112.3555 131.9402 -146.9533 91.1014 -24.6029 -164.2702 -43.4424 72.9308 -40.7136 80.1143 -163.5125 77.9195 -161.2526 -44.8794 -71.5762 -142.1457 63.0166 164.8387 94.2692 -60.5684 46.487 -24.0825 -178.9202 63.5316 -57.0374 -175.2916 -173.4425 65.9885 -52.2657 -55.2198 -175.7888 65.957 -152.5283 2.5531 1.9132 156.9946 -52.7468 68.0522 -174.2794 68.0025 -171.1986 -53.5301 -174.5999 -53.8009 63.8675 -76.3567 43.5045 163.7448 -146.4997 -26.6385 93.6018 58.2673 178.1284 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.1058 AuxInfo=1/0/N:12,11,9,8,6,10,5,4,7,3,2,1/rA:28OOCCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1;s1s3;;s4s5;s2s5;s3;s5s8;s2s7;s3;s10;s4;s5;s6;s6;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.520677 0.000000 1.428655 5.291457 0.000000 1.441482 4.594121 1.505021 0.000000 3.238681 2.453117 2.905131 2.523579 0.000000 2.455661 3.230288 2.615597 1.496243 1.537900 0.000000 4.477561 1.423408 4.367701 3.839329 1.506320 2.504398 0.000000 2.473161 4.903690 1.493097 2.602405 2.530623 3.039535 3.860445 0.000000 2.944714 3.729267 2.524625 2.892952 1.537058 2.527620 2.507778 1.528802 0.000000 5.772120 1.433422 5.418698 5.089600 2.595957 3.855810 1.488529 4.644558 3.340201 0.000000 2.428586 6.586243 1.486935 2.572213 4.283129 3.927814 5.778718 2.536498 3.885452 6.736109 0.000000 6.934429 2.449479 6.723894 6.384973 3.916176 5.073325 2.571633 5.873213 4.455950 1.480794 8.090751 0.000000 2.161028 5.147479 2.256911 1.080821 3.382787 2.171112 4.617684 3.542002 3.943182 5.843451 2.794254 7.164005 0.000000 3.782443 2.531663 3.069311 2.823234 1.099673 2.148060 2.134709 2.687812 2.143014 2.714476 4.212341 4.180574 3.497274 0.000000 2.566285 3.567066 3.215710 2.127734 2.179970 1.097675 2.679471 3.612641 2.894806 4.160544 4.566586 5.144431 2.763437 3.061029 0.000000 3.345723 3.021377 3.427448 2.127269 2.161089 1.097089 2.794358 3.952699 3.466702 4.003526 4.551212 5.220084 2.313893 2.415912 1.752870 0.000000 4.529486 2.163573 4.737281 4.126798 2.187444 2.759581 1.081629 4.310492 2.877926 2.227789 6.209724 2.782288 4.925049 3.069971 2.480074 3.145494 0.000000 3.383466 4.988488 2.117790 3.190143 2.866389 3.595946 4.171395 1.097263 2.146536 4.670378 2.740183 5.969915 3.973138 2.591800 4.366028 4.319380 4.834944 0.000000 2.849942 5.810885 2.133474 3.423926 3.469600 3.954518 4.655459 1.096366 2.155075 5.390124 2.833487 6.481581 4.348428 3.729444 4.339932 4.940541 4.964774 1.760951 0.000000 2.800893 4.181761 2.896997 3.143070 2.168234 2.744358 2.797118 2.164486 1.097971 3.814892 4.294534 4.689372 4.216182 3.055647 2.681764 3.782223 2.737789 3.047987 2.419741 0.000000 4.001903 3.828409 3.448476 3.945673 2.178895 3.483384 2.698449 2.153190 1.096789 3.038807 4.669703 4.009332 4.969818 2.534044 3.843306 4.310811 3.149622 2.394370 2.525385 1.756831 0.000000 5.964361 2.167170 5.358653 5.263484 2.815881 4.243950 2.236553 4.433814 3.345625 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 1.13255 0.85907 0.96349 0.95920 1.29063 1.06086 1.03193 0.42114 0.26632 0.29590 1.13256 0.85906 0.96702 0.94629 1.17816 1.02707 1.17614 0.34859 0.27157 0.35539 1.17431 0.81394 0.76707 0.38062 0.92898 0.87440 0.77708 -0.04229 -0.09721 -0.00943 1.17431 0.81400 0.75745 0.55907 0.89550 0.91584 0.79490 0.11529 0.10611 0.08444 1.17427 0.81404 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-1.1829 -8.4194 -10.3141 -0.4652 11.1176 20.6801 -7.5404 -6.5279 -0.2580 1.6592 12.0763 -2795.0205 -465.3263 -235.4091 -32.9962 -13.7294 -7.6619 6.5507 23.5545 -2.8051 -554.9328 -531.8354 -116.4045 -3.6018 6.0549 4.7451 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 0 152.1058 AuxInfo=1/0/N:12,11,9,8,6,10,5,4,7,3,2,1/rA:28OOCCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1;s1s3;;s4s5;s2s5;s3;s5s8;s2s7;s3;s10;s4;s5;s6;s6;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.599753 0.000000 1.522401 5.453544 0.000000 1.524728 4.656632 1.505439 0.000000 3.324835 2.578452 2.971365 2.575233 0.000000 2.577237 3.185493 2.656095 1.522300 1.552966 0.000000 4.512110 1.519343 4.428731 3.875357 1.517068 2.517344 0.000000 2.552703 5.095393 1.526870 2.609675 2.545825 3.061610 3.890425 0.000000 2.960690 3.911605 2.560083 2.898620 1.550587 2.559768 2.529491 1.544778 0.000000 5.890438 1.521707 5.579930 5.168797 2.650567 3.850393 1.497878 4.810228 3.507809 0.000000 2.553412 6.803442 1.517461 2.619435 4.381415 3.992170 5.878146 2.588199 3.949117 6.941177 0.000000 7.051905 2.574306 6.887473 6.498820 3.997705 5.145478 2.640997 6.017979 4.596962 1.512932 8.294000 0.000000 2.184881 5.276510 2.232690 1.099445 3.503294 2.236260 4.730102 3.559984 3.985140 5.986928 2.788591 7.349492 0.000000 3.960168 2.719037 3.205172 2.959913 1.110312 2.174462 2.137780 2.724210 2.169795 2.725980 4.386400 4.209215 3.729431 0.000000 2.684673 3.364724 3.298739 2.139322 2.192221 1.108579 2.639336 3.709408 2.974549 4.101684 4.671542 5.172293 2.761893 3.076795 0.000000 3.486388 2.966403 3.433131 2.162978 2.179361 1.105618 2.859417 3.929410 3.491732 3.966629 4.566275 5.304691 2.420096 2.398927 1.775096 0.000000 4.527302 2.190748 4.783364 4.177679 2.223248 2.857024 1.102263 4.315339 2.854219 2.226035 6.291932 2.828054 5.047463 3.104630 2.532853 3.350040 0.000000 3.480096 5.208459 2.149681 3.179199 2.853356 3.557240 4.195158 1.109770 2.184761 4.839461 2.798497 6.117452 3.985954 2.579361 4.402170 4.203803 4.842455 0.000000 2.923319 6.027272 2.155310 3.446094 3.509272 4.024595 4.710353 1.107757 2.190485 5.593201 2.842713 6.656292 4.354278 3.767532 4.510209 4.964628 4.987450 1.780822 0.000000 2.698657 4.304061 2.870784 3.081392 2.186939 2.775609 2.825188 2.176842 1.106842 3.992103 4.295310 4.864385 4.166125 3.088280 2.776309 3.832088 2.709295 3.091339 2.479427 0.000000 4.021488 4.081096 3.504461 3.972702 2.193076 3.519316 2.723479 2.180215 1.107122 3.259972 4.756304 4.162131 5.043374 2.545964 3.916698 4.339474 3.097097 2.473869 2.548149 1.787217 0.000000 6.135164 2.185974 5.549253 5.316104 2.836304 4.167036 2.222367 4.675625 3.610913 1.100632 6.774438 2.228192 6.109719 2.490111 4.666887 4.226108 3.150120 4.454843 5.475740 4.344492 3.231970 0.000000 2.687934 7.249253 2.169304 2.737354 4.966028 4.240518 6.425055 3.528087 4.728989 7.584536 1.103281 8.954653 2.497185 5.032901 4.814780 4.692184 6.773895 3.820374 3.819783 4.948434 5.641881 7.495704 0.000000 3.484397 6.881538 2.173166 3.157326 4.582366 4.361822 6.097686 2.897682 4.296153 6.982553 1.106572 8.394267 3.247391 4.311752 5.217363 4.760018 6.678984 2.662780 3.273775 4.874389 4.969890 6.651260 1.793109 0.000000 2.983441 7.567435 2.171334 3.486363 5.042832 4.813180 6.499226 2.841334 4.291031 7.545663 1.105805 8.816631 3.767596 5.120577 5.387292 5.513508 6.832359 3.120419 2.648754 4.521840 4.978040 7.377279 1.786630 1.789433 0.000000 7.982633 2.983824 7.740777 7.297250 4.809230 5.908803 3.492533 6.897508 5.547235 2.168711 9.102492 1.104834 8.076297 4.842307 5.997730 5.898812 3.791863 6.880071 7.587672 5.903083 5.100565 2.586105 9.752371 9.111430 9.679223 0.000000 7.036935 2.736711 7.109769 6.584362 4.258125 5.177034 2.768281 6.370698 4.867642 2.163697 8.580761 1.103707 7.413112 4.699445 4.969367 5.363361 2.543246 6.640710 6.984223 4.902941 4.585414 3.126459 9.157218 8.804408 9.103179 1.787284 0.000000 7.283592 3.503147 7.065718 6.897632 4.366830 5.673662 3.189638 6.005383 4.605968 2.166572 8.444298 1.106705 7.835797 4.585989 5.721758 5.993367 3.309517 6.093067 6.488577 4.851412 3.944253 2.602804 9.198172 8.551088 8.843479 1.789764 1.793882 0.000000 2.4447444 0.4411824 0.4101479 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= 150 150 150 150 150 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 5460 NPrTT= 27328 LenC2= 5128 LenP2D= 17673. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.57D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 150 150 151 151 151 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -540.052337825429 -540.135392927790 -0.083055102361 -540.293699279300 -0.158306351510 -540.298176480372 -0.004477201071 -540.304485848292 -0.006309367920 -540.304615401372 -0.000129553080 -540.304619958937 -0.000004557565 -540.304764728668 -0.000144769732 -540.304764798289 -0.000000069621 -540.304765050033 -0.000000251744 -540.304765120946 -0.000000070913 -540.304765122350 -0.000000001403 -540.304765122469 -0.000000000119 -540.304765122466 0.000000000003 -540.304765122482 -0.000000000017 -540.304765122 15 5.387635949863e+02 -2.742036244903e+03 9.220100721672e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491764. IVT= 90046 IEndB= 90046 NGot= 2818572288 MDV= 2750871237 LenX= 2750871237 LenY= 2750847692 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.37354012e-01 8.56212721e-01 -3.15414589e-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 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.023451909 -0.011564738 0.066267038 -0.020467685 -0.060888803 -0.039248665 0.002161304 0.004731553 -0.025895612 -0.019314156 -0.006147705 -0.016635674 0.005198582 0.004945386 0.007981664 -0.012606210 -0.003736281 -0.007111721 0.033191268 0.024758050 0.007565325 -0.009433471 0.008539707 -0.001425531 -0.002168974 -0.000591614 0.004046691 -0.005427303 0.023773982 0.017864857 0.010344186 0.003886949 -0.011810657 -0.014709192 0.007515947 0.006313331 0.013089367 -0.006180552 -0.004291410 -0.002937125 0.000334777 -0.006407498 0.000221120 -0.000312369 0.007048337 -0.003490924 -0.004216501 -0.004153156 -0.005728151 -0.006648572 0.011963738 0.000612358 0.002781183 -0.007156556 0.005542503 0.004819320 0.003353434 0.001249932 -0.001749560 0.006218386 -0.004665377 0.004662416 -0.001760833 0.007826385 0.004381050 -0.012821863 0.001651230 -0.004735986 0.001481145 0.000795155 0.003020048 -0.007526517 0.004317993 0.005627760 0.002584014 -0.007246103 0.000262782 -0.003322355 0.000464379 -0.004664746 0.002800000 -0.001923003 0.007396518 0.004080090 0.066267038 0.014344617 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -540.327298451001 -540.327542457246 -0.000244006246 -540.327525007461 0.000017449785 -540.327546476033 -0.000021468571 -540.327758730747 -0.000212254715 -540.327759001089 -0.000000270342 -540.327759051126 -0.000000050037 -540.327759111023 -0.000000059897 -540.327759120108 -0.000000009084 -540.327759120286 -0.000000000178 -540.327759120333 -0.000000000047 -540.327759120336 -0.000000000003 -540.327759120 12 5.376656390618e+02 -2.709364819602e+03 9.064676481683e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491764. IVT= 90046 IEndB= 90046 NGot= 2818572288 MDV= 2750871237 LenX= 2750871237 LenY= 2750847692 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 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 -18.762217 -18.754922 -9.955226 -9.952919 -9.947721 -9.945071 -9.910697 -9.902932 -9.898079 -9.898056 -9.895910 -9.891686 -0.949606 -0.945484 -0.747137 -0.699150 -0.676843 -0.661126 -0.634673 -0.571888 -0.555336 -0.534538 -0.523794 -0.480400 -0.443567 -0.425905 -0.412677 -0.404729 -0.394947 -0.383919 -0.372257 -0.369412 -0.363407 -0.347055 -0.341704 -0.334745 -0.325096 -0.321286 -0.304636 -0.292591 -0.287018 -0.278820 -0.256396 -0.241653 -0.207480 -0.202038 0.036940 0.043004 0.048411 0.053885 0.082959 0.092591 0.098698 0.103665 0.113195 0.119614 0.123899 0.126657 0.136011 0.143394 0.152882 0.161831 0.163991 0.171767 0.176559 0.184764 0.189029 0.196084 0.200799 0.211614 0.213628 0.220985 0.231708 0.241141 0.246166 0.254103 0.269502 0.282235 0.299426 0.305661 0.313366 0.324079 0.331726 0.343549 0.351986 0.359357 0.362090 0.373503 0.388885 0.403341 0.415014 0.423266 0.430883 0.444366 0.454054 0.465776 0.486439 0.495030 0.513517 0.533860 0.541529 0.548154 0.601452 0.627421 0.638755 0.691907 0.728792 0.761996 0.813448 0.816909 0.834174 0.870469 0.874989 0.886433 0.899344 0.918259 0.966955 0.978766 0.999112 1.004669 1.009244 1.043004 1.062540 1.074927 1.085365 1.092741 1.103996 1.143159 1.158910 1.171603 1.214061 1.227576 1.260419 1.265876 1.311061 1.376319 1.420489 1.526962 1.655399 1.675774 22.375862 22.465893 22.558863 22.582375 22.613311 22.637565 22.650450 22.667067 22.682199 22.698542 41.509204 41.530706 29.118304 29.118049 15.958193 15.958137 15.956380 15.957230 15.957488 15.956676 15.956230 15.957596 15.956380 15.955582 2.283486 2.254623 1.457833 1.478475 1.565608 1.553473 1.595035 1.776222 1.560012 1.644062 1.242779 1.276253 1.128302 1.274275 1.272535 1.314910 1.052357 1.274818 1.233262 1.057681 1.167693 1.294646 1.261393 1.165746 1.226658 1.496594 1.494722 1.662375 1.466340 1.475440 1.737212 1.683922 2.289831 2.308000 2.105806 2.016015 2.079221 2.140953 1.082154 1.105817 1.142060 1.104394 1.250899 1.073011 1.203678 1.160470 1.194499 1.273205 1.269533 1.034541 1.274097 1.290639 1.100341 1.402291 1.280758 1.243632 1.395146 1.094250 1.330724 1.232068 1.289542 1.353972 1.258715 1.579461 1.436513 1.711770 1.653098 1.627491 1.638216 1.807835 2.061580 1.752226 1.576730 1.976570 1.668994 1.594889 1.974920 2.383678 2.008719 2.161512 2.044405 2.010383 2.187310 2.047686 2.534795 2.380381 2.095803 2.060554 1.917187 1.928383 2.019825 1.793616 2.199413 1.983645 2.173451 2.405197 2.550099 2.245252 2.831823 2.864630 2.744303 2.708734 2.992692 3.053018 3.018714 3.003482 2.939751 2.962348 3.063198 2.644397 2.726614 2.686293 2.625491 2.749535 2.714556 2.721300 2.665419 2.720012 2.612966 2.700736 2.738141 2.649890 2.830760 2.907487 2.846667 3.041723 5.115873 5.236402 57.421029 57.418394 57.411627 57.409018 57.402896 57.386640 57.384623 57.387790 57.382634 57.375122 105.847319 105.846274 5.376656390618D+02 PT817.800S 2017-04-14T22:44:55.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O C C C C C C C C C C H H H H H H H H H H H H H H H H -0.281079 -0.261855 0.432533 -0.216914 -0.056216 -0.502453 -0.150504 -0.508210 -0.485528 -0.088697 -0.788673 -0.716389 0.226423 0.242470 0.231772 0.229899 0.242311 0.205172 0.221475 0.232255 0.215774 0.227111 0.237214 0.213975 0.221181 0.228156 0.234453 0.214341 0.00000 -9.94507 -9.91070 -9.90293 -9.89808 -9.89806 -9.89591 -9.89169 -0.94961 -0.94548 -0.74714 -0.69915 -0.67684 -0.66113 -0.63467 -0.57189 -0.55534 -0.53454 -0.52379 -0.48040 -0.44357 -0.42590 -0.41268 -0.40473 -0.39495 -0.38392 -0.37226 -0.36941 -0.36341 -0.34705 -0.34170 -0.33475 -0.32510 -0.32129 -0.30464 -0.29259 -0.28702 -0.27882 -0.25640 -0.24165 -0.20748 -0.20204 0.03694 0.04300 0.04841 0.05389 0.08296 0.09259 0.09870 0.10366 0.11319 0.11961 0.12390 0.12666 0.13601 0.14339 0.15288 0.16183 0.16399 0.17177 0.17656 0.18476 0.18903 0.19608 0.20080 0.21161 0.21363 0.22099 0.23171 0.24114 0.24617 0.25410 0.26950 0.28224 0.29943 0.30566 0.31337 0.32408 0.33173 0.34355 0.35199 0.35936 0.36209 0.37350 0.38888 0.40334 0.41501 0.42327 0.43088 0.44437 0.45405 0.46578 0.48644 0.49503 0.51352 0.53386 0.54153 0.54815 0.60145 0.62742 0.63876 0.69191 0.72879 0.76200 0.81345 0.81691 0.83417 0.87047 0.87499 0.88643 0.89934 0.91826 0.96695 0.97877 0.99911 1.00467 1.00924 1.04300 1.06254 1.07493 1.08537 1.09274 1.10400 1.14316 1.15891 1.17160 1.21406 1.22758 1.26042 1.26588 1.31106 1.37632 1.42049 1.52696 1.65540 1.67577 22.37586 22.46589 22.55886 22.58237 22.61331 22.63756 22.65045 22.66707 22.68220 22.69854 41.50920 41.53071 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 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 -18.76222 -18.75492 -9.95523 -9.95292 -9.94772 -9.94507 -9.91070 -9.90293 -9.89808 -9.89806 -9.89591 -9.89169 -0.94961 -0.94548 -0.74714 -0.69915 -0.67684 -0.66113 -0.63467 -0.57189 -0.55534 -0.53454 -0.52379 -0.48040 -0.44357 -0.42590 -0.41268 -0.40473 -0.39495 -0.38392 -0.37226 -0.36941 -0.36341 -0.34705 -0.34170 -0.33475 -0.32510 -0.32129 -0.30464 -0.29259 -0.28702 -0.27882 -0.25640 -0.24165 -0.20748 -0.20204 0.03694 0.04300 0.04841 0.05389 0.08296 0.09259 0.09870 0.10366 0.11319 0.11961 0.12390 0.12666 0.13601 0.14339 0.15288 0.16183 0.16399 0.17177 0.17656 0.18476 0.18903 0.19608 0.20080 0.21161 0.21363 0.22099 0.23171 0.24114 0.24617 0.25410 0.26950 0.28224 0.29943 0.30566 0.31337 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 1.13273 0.85895 0.97331 0.97843 1.27252 1.07002 0.96464 0.44632 0.31071 0.31472 1.13274 0.85894 0.97619 0.96946 1.12396 0.96083 1.21800 0.36534 0.29402 0.40510 1.17446 0.81395 0.76231 0.43625 0.91086 0.87132 0.73762 -0.03858 -0.10013 0.01770 1.17444 0.81401 0.75582 0.59422 0.89621 0.91394 0.74406 0.10780 0.08769 0.09910 1.17431 0.81407 0.72609 0.56527 0.86150 0.86385 0.90398 -0.02153 0.03238 0.12767 1.17426 0.81418 0.72435 0.64649 0.85564 0.88946 0.93407 0.05437 0.13947 0.24726 1.17445 0.81393 0.76082 0.55101 0.87414 0.79184 0.89069 0.04311 0.09630 0.14835 1.17428 0.81415 0.72434 0.64244 0.87277 0.88408 0.91349 0.10176 0.15882 0.20285 1.17428 0.81421 0.72070 0.65147 0.86684 0.88543 0.90981 0.11063 0.15331 0.17255 1.17445 0.81409 0.76244 0.52441 0.90316 0.72677 0.92214 0.03876 0.06652 0.14353 1.17421 0.81429 0.72512 0.71732 0.87999 0.93524 0.91260 0.15891 0.24252 0.20915 1.17422 0.81436 0.72838 0.68736 0.88552 0.92453 0.91417 0.15332 0.20931 0.21066 0.51762 0.26640 0.51531 0.25921 0.50923 0.25723 0.51124 0.25621 0.51627 0.24792 0.51083 0.28959 0.51172 0.26850 0.51070 0.25808 0.51403 0.28116 0.51696 0.26368 0.50861 0.25546 0.50778 0.27876 0.50819 0.26899 0.50793 0.26127 0.50832 0.25903 0.50633 0.28007 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 O O C C C C C C C C C C H H H H H H H H H H H H H H H H -0.322342 -0.304576 0.414232 -0.187290 -0.047570 -0.479546 -0.144647 -0.488967 -0.459221 -0.076258 -0.769361 -0.701824 0.215975 0.225485 0.233542 0.232546 0.235815 0.199584 0.219780 0.231213 0.204808 0.219365 0.235926 0.213458 0.222818 0.230800 0.232658 0.213598 0.00000 -1.04910510e-01 1.04809524e+00 -5.10147680e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2667 2.6640 -1.2967 2.9748 -74.1586 -72.7646 -74.6655 -5.2903 -9.0995 -0.5870 -0.2957 1.0983 -0.8026 -5.2903 -9.0995 -0.5870 -8.5977 -6.3739 -5.0164 14.7347 27.2297 -11.8556 -8.5134 0.2854 0.4189 11.1462 -2880.9304 -479.9295 -240.1212 -56.0681 -14.1452 -23.6812 1.7115 24.7095 -8.5404 -587.0813 -553.5792 -120.4987 -0.2341 6.2891 4.6490 0 -540.3277591 4.369E-9 1.128E-4 -0.219841,0.81655,-0.596709,-3.9331917,-6.7652693,-0.4364193 C01 [X(C10H16O2)] -0.1049105 1.0480952 -0.5101477 @ -0.000017059 -0.000063020 -0.000056253 0.000022406 0.000242011 0.000081996 -0.000159354 -0.000194979 0.000138723 0.000186351 0.000139831 0.000155927 0.000285640 0.000154431 0.000055072 -0.000192975 -0.000084698 -0.000080920 -0.000384491 -0.000134647 -0.000137999 -0.000010604 0.000129364 -0.000052285 -0.000084660 -0.000071105 0.000004570 0.000343358 -0.000279524 -0.000109192 0.000193478 0.000086516 -0.000158963 -0.000297433 0.000121067 0.000158286 0.000017660 -0.000056497 -0.000023851 -0.000038232 -0.000000415 -0.000025670 0.000010501 0.000011885 0.000052223 0.000033232 0.000000442 -0.000002327 0.000076182 -0.000001407 0.000071300 0.000025771 -0.000031822 -0.000046625 0.000011279 0.000023805 -0.000004698 0.000000198 -0.000021758 0.000020200 -0.000024690 0.000010127 -0.000014077 -0.000017029 0.000080836 -0.000024316 -0.000005681 -0.000031360 0.000031547 -0.000031643 0.000024535 0.000017052 0.000009609 0.000009479 0.000043856 -0.000014380 -0.000048460 -0.000030529 0.000043521 -0.000021224 -0.000001622 0.000019042 0.000006588 -0.000061424 152.1058 AuxInfo=1/0/N:12,11,9,8,6,10,5,4,7,3,2,1/rA:28OOCCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1;s1s3;;s4s5;s2s5;s3;s5s8;s2s7;s3;s10;s4;s5;s6;s6;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2152 CBGUSER 000007275 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.1058 0 1 AuxInfo=1/0/N:12,11,9,8,6,10,5,4,7,3,2,1/rA:28OOCCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1;s1s3;;s4s5;s2s5;s3;s5s8;s2s7;s3;s10;s4;s5;s6;s6;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17495.inp" -scrdir="/scratch/" chk=000007275-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 000007275 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 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000363 0.000110 0.019444 0.005484 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.597590e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 724.9037620545 152 352 152 46 46 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 28 28 28 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 0 152.1058 AuxInfo=1/0/N:12,11,9,8,6,10,5,4,7,3,2,1/rA:28OOCCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1;s1s3;;s4s5;s2s5;s3;s5s8;s2s7;s3;s10;s4;s5;s6;s6;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.599753 0.000000 1.522402 5.453544 0.000000 1.524728 4.656632 1.505439 0.000000 3.324835 2.578452 2.971365 2.575233 0.000000 2.577237 3.185493 2.656096 1.522300 1.552966 0.000000 4.512110 1.519343 4.428731 3.875358 1.517069 2.517345 0.000000 2.552704 5.095393 1.526870 2.609675 2.545825 3.061611 3.890424 0.000000 2.960690 3.911605 2.560082 2.898620 1.550587 2.559768 2.529492 1.544777 0.000000 5.890438 1.521707 5.579929 5.168796 2.650567 3.850393 1.497877 4.810228 3.507809 0.000000 2.553412 6.803442 1.517460 2.619435 4.381414 3.992170 5.878146 2.588199 3.949117 6.941176 0.000000 7.051905 2.574306 6.887472 6.498820 3.997705 5.145478 2.640997 6.017978 4.596961 1.512933 8.293999 0.000000 2.184882 5.276509 2.232690 1.099444 3.503293 2.236260 4.730102 3.559984 3.985139 5.986927 2.788591 7.349492 0.000000 3.960168 2.719037 3.205172 2.959913 1.110312 2.174462 2.137780 2.724210 2.169796 2.725979 4.386400 4.209215 3.729431 0.000000 2.684674 3.364724 3.298739 2.139322 2.192220 1.108579 2.639336 3.709408 2.974549 4.101683 4.671542 5.172292 2.761893 3.076795 0.000000 3.486388 2.966402 3.433131 2.162978 2.179360 1.105617 2.859417 3.929410 3.491732 3.966629 4.566274 5.304691 2.420095 2.398927 1.775096 0.000000 4.527302 2.190749 4.783363 4.177679 2.223248 2.857024 1.102264 4.315338 2.854219 2.226036 6.291932 2.828054 5.047463 3.104631 2.532852 3.350040 0.000000 3.480096 5.208459 2.149680 3.179199 2.853356 3.557240 4.195158 1.109770 2.184762 4.839461 2.798496 6.117452 3.985953 2.579361 4.402170 4.203803 4.842455 0.000000 2.923319 6.027272 2.155309 3.446094 3.509272 4.024595 4.710353 1.107757 2.190485 5.593200 2.842712 6.656292 4.354278 3.767532 4.510209 4.964628 4.987450 1.780822 0.000000 2.698656 4.304062 2.870784 3.081392 2.186939 2.775609 2.825188 2.176842 1.106842 3.992103 4.295309 4.864385 4.166125 3.088281 2.776309 3.832088 2.709295 3.091339 2.479427 0.000000 4.021489 4.081096 3.504461 3.972702 2.193076 3.519317 2.723478 2.180215 1.107123 3.259971 4.756304 4.162130 5.043373 2.545964 3.916698 4.339474 3.097097 2.473869 2.548149 1.787218 0.000000 6.135164 2.185974 5.549253 5.316104 2.836304 4.167036 2.222367 4.675625 3.610913 1.100631 6.774438 2.228191 6.109719 2.490111 4.666887 4.226108 3.150120 4.454843 5.475739 4.344492 3.231969 0.000000 2.687934 7.249253 2.169304 2.737354 4.966028 4.240518 6.425055 3.528088 4.728989 7.584536 1.103282 8.954653 2.497185 5.032901 4.814781 4.692184 6.773895 3.820374 3.819783 4.948434 5.641881 7.495704 0.000000 3.484397 6.881538 2.173166 3.157327 4.582365 4.361822 6.097686 2.897682 4.296153 6.982552 1.106572 8.394267 3.247391 4.311752 5.217363 4.760018 6.678984 2.662779 3.273775 4.874389 4.969890 6.651260 1.793110 0.000000 2.983442 7.567434 2.171334 3.486363 5.042832 4.813180 6.499226 2.841334 4.291030 7.545663 1.105805 8.816630 3.767597 5.120578 5.387292 5.513507 6.832358 3.120418 2.648753 4.521839 4.978040 7.377278 1.786631 1.789433 0.000000 7.982633 2.983824 7.740777 7.297250 4.809230 5.908803 3.492533 6.897508 5.547235 2.168711 9.102491 1.104834 8.076297 4.842307 5.997729 5.898812 3.791864 6.880071 7.587672 5.903084 5.100564 2.586105 9.752371 9.111430 9.679223 0.000000 7.036936 2.736711 7.109769 6.584362 4.258125 5.177034 2.768281 6.370698 4.867642 2.163698 8.580761 1.103707 7.413112 4.699445 4.969366 5.363361 2.543247 6.640710 6.984223 4.902942 4.585414 3.126458 9.157218 8.804408 9.103178 1.787284 0.000000 7.283592 3.503147 7.065718 6.897632 4.366830 5.673662 3.189638 6.005382 4.605969 2.166572 8.444298 1.106704 7.835796 4.585989 5.721757 5.993366 3.309517 6.093067 6.488577 4.851413 3.944253 2.602804 9.198172 8.551088 8.843478 1.789763 1.793882 0.000000 C10H16O2 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 0 152.1058 AuxInfo=1/0/N:12,11,9,8,6,10,5,4,7,3,2,1/rA:28OOCCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1;s1s3;;s4s5;s2s5;s3;s5s8;s2s7;s3;s10;s4;s5;s6;s6;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.4447439 0.4411824 0.4101479 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= 5460 NPrTT= 27328 LenC2= 5128 LenP2D= 17673. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.57D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 150 151 151 151 151 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -540.095803128302 -540.160997206442 -0.065194078141 -540.298199105590 -0.137201899148 -540.306705748300 -0.008506642710 -540.327364437119 -0.020658688819 -540.327562403868 -0.000197966749 -540.327570295544 -0.000007891676 -540.327572236819 -0.000001941275 -540.327782801084 -0.000210564265 -540.327783005451 -0.000000204367 -540.327783084442 -0.000000078991 -540.327783178537 -0.000000094095 -540.327783196224 -0.000000017688 -540.327783196435 -0.000000000210 -540.327783196460 -0.000000000025 -540.327783196453 0.000000000007 -540.327783196 16 5.376654644465e+02 -2.709364518236e+03 9.064675085386e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69492628. IVT= 90910 IEndB= 90910 NGot= 2818572288 MDV= 2750870373 LenX= 2750870373 LenY= 2750846828 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= 11628 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 2818571852 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69409927. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 5.60D-15 1.15D-09 XBig12= 1.04D+02 2.77D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 5.60D-15 1.15D-09 XBig12= 2.69D+01 1.34D+00. 84 vectors produced by pass 2 Test12= 5.60D-15 1.15D-09 XBig12= 4.43D-02 2.14D-02. 84 vectors produced by pass 3 Test12= 5.60D-15 1.15D-09 XBig12= 9.20D-06 2.18D-04. 40 vectors produced by pass 4 Test12= 5.60D-15 1.15D-09 XBig12= 4.24D-10 1.92D-06. 3 vectors produced by pass 5 Test12= 5.60D-15 1.15D-09 XBig12= 2.35D-14 1.35D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 379 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 132.164 -0.035 102.560 -0.532 -1.158 88.738 172.424 4.234 180.600 10.161 -1.311 167.450 (Enter /mnt/data/applications/G09/g09/l716.exe) PT897.700S 2017-04-14T22:46:19.000+02:00 -18.76222 -18.75494 -9.95523 -9.95292 -9.94772 -9.94507 -9.91070 -9.90294 -9.89808 -9.89806 -9.89591 -9.89168 -0.94961 -0.94549 -0.74714 -0.69915 -0.67684 -0.66113 -0.63467 -0.57189 -0.55534 -0.53454 -0.52379 -0.48040 -0.44357 -0.42591 -0.41268 -0.40473 -0.39495 -0.38392 -0.37226 -0.36941 -0.36341 -0.34706 -0.34170 -0.33475 -0.32510 -0.32129 -0.30464 -0.29259 -0.28702 -0.27882 -0.25640 -0.24165 -0.20748 -0.20205 0.03694 0.04300 0.04841 0.05388 0.08295 0.09259 0.09869 0.10366 0.11319 0.11961 0.12390 0.12665 0.13601 0.14339 0.15288 0.16183 0.16399 0.17177 0.17655 0.18476 0.18903 0.19608 0.20080 0.21161 0.21363 0.22098 0.23171 0.24114 0.24616 0.25410 0.26950 0.28223 0.29943 0.30565 0.31336 0.32407 0.33173 0.34354 0.35198 0.35936 0.36209 0.37350 0.38887 0.40334 0.41499 0.42326 0.43088 0.44436 0.45405 0.46578 0.48644 0.49502 0.51351 0.53384 0.54152 0.54813 0.60144 0.62741 0.63875 0.69190 0.72878 0.76198 0.81345 0.81689 0.83417 0.87046 0.87498 0.88643 0.89934 0.91826 0.96696 0.97876 0.99911 1.00467 1.00924 1.04301 1.06253 1.07493 1.08536 1.09273 1.10399 1.14316 1.15891 1.17160 1.21406 1.22758 1.26042 1.26588 1.31106 1.37632 1.42049 1.52697 1.65540 1.67578 22.37586 22.46589 22.55886 22.58237 22.61331 22.63756 22.65045 22.66707 22.68220 22.69854 41.50920 41.53069 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 O O C C C C C C C C C C H H H H H H H H H H H H H H H H -0.322300 -0.304586 0.414072 -0.187260 -0.047560 -0.479535 -0.144647 -0.488778 -0.459444 -0.076228 -0.769369 -0.701820 0.215968 0.225487 0.233545 0.232554 0.235825 0.199589 0.219782 0.231265 0.204826 0.219362 0.235923 0.213456 0.222821 0.230798 0.232656 0.213597 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O C C C C C C C C C C -0.322300 -0.304586 0.414072 0.028708 0.177928 -0.013437 0.091178 -0.069407 -0.023353 0.143134 -0.097170 -0.024768 0.00000 -8.84922638e-02 1.03428117e+00 -5.40531447e-01 1.32164401e+02 -3.50112497e-02 1.02559672e+02 -5.32441911e-01 -1.15823620e+00 8.87379675e+01 -17.0092 -0.0005 -0.0004 -0.0004 3.4829 19.4888 52.4187 60.6353 94.9214 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 52.2005 60.5566 94.9088 161.8686 169.1993 192.4034 212.9522 245.6688 262.8358 290.5105 328.4452 379.4189 414.3686 434.2929 460.5090 480.6583 526.9413 608.4427 629.1475 696.7870 735.7610 794.7786 809.4586 823.1526 887.3532 911.0789 925.8805 963.6896 985.5747 1002.6504 1018.8705 1039.1904 1047.6710 1074.4026 1083.1446 1115.2823 1127.1352 1138.2661 1145.6527 1175.7890 1205.4516 1214.0851 1234.3915 1241.7107 1272.0767 1301.2655 1307.3138 1322.1612 1338.1579 1351.5850 1363.6794 1390.9806 1392.8701 1417.5706 1436.7016 1450.0014 1451.5770 1464.7692 1465.6226 1468.0556 1473.8814 1474.9255 2967.4071 2968.6413 2978.9009 2982.4739 2983.8612 2990.1701 3025.7796 3046.2387 3049.1571 3055.0523 3066.6347 3067.7456 3074.0042 3079.6655 3092.2239 3097.3782 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