Gaussian 09 GINC-KIMIK2029 CBGUSER 000222976 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 264.14619999999985 0 1 AuxInfo=1/0/N:19,20,18,16,11,12,13,9,7,14,10,8,17,15,5,6,4,2,1,3/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:36OOOO1OO1C3C3C3C3C3C3C3C3C3CC3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s7s8;s2s8;s7;s10s11;s7;s13;s3s4s14;s3;s5s6s14;s1;s16;s2;s9;s11;s13;s12;s16;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5001.inp" -scrdir="/scratch/" chk=000222976.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000222976 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 3 4 5 5 6 7 7 7 8 8 9 10 11 11 12 13 13 14 14 16 16 16 18 18 18 19 19 19 20 20 20 8 18 10 20 15 16 15 17 36 17 9 11 13 9 10 21 12 12 22 24 14 23 15 17 19 25 26 27 28 29 30 31 32 33 34 35 1.3846 1.4488 1.3693 1.4514 1.3692 1.4672 1.2112 1.374 0.9969 1.2083 1.4134 1.399 1.4652 1.3896 1.4284 1.0881 1.4006 1.3973 1.096 1.0912 1.3482 1.1061 1.4852 1.4818 1.5129 1.1043 1.1059 1.0938 1.094 1.0978 1.0964 1.0986 1.1006 1.0953 1.095 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 8 10 15 17 9 9 11 1 1 9 7 7 8 2 2 8 7 7 12 10 10 11 7 7 14 13 13 15 3 3 4 3 3 3 19 19 25 5 5 6 1 1 1 27 27 28 16 16 16 30 30 31 2 2 2 33 33 34 1 2 3 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 18 20 16 36 11 13 13 9 10 10 8 21 21 8 12 12 12 22 22 11 24 24 14 23 23 15 17 17 4 14 14 19 25 26 25 26 26 6 14 14 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 117.4163 118.469 117.8845 112.2849 120.0021 117.9136 122.0599 125.0098 114.9829 120.0063 119.9456 119.2955 120.7544 127.6011 112.9542 119.444 120.3563 120.5314 119.1106 120.2356 118.9858 120.7781 126.7014 114.8309 118.4643 118.7367 123.5602 117.702 122.7639 110.5376 126.6972 109.7157 108.477 100.3193 112.9377 113.4514 111.1072 120.1819 110.2176 129.5754 110.3857 110.4786 101.5528 112.0581 110.9434 110.9558 111.5097 111.5199 111.2919 107.722 107.4876 107.0852 110.0307 110.0381 101.694 111.1425 111.7701 111.7841 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 8 8 8 20 20 10 10 10 16 16 15 15 15 36 36 11 11 13 13 9 9 13 13 9 9 11 11 1 1 10 10 1 1 9 9 2 2 8 8 7 7 22 22 7 7 23 23 13 13 17 17 13 13 15 15 3 3 3 25 25 25 26 26 26 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 8 8 18 18 18 10 10 20 20 20 15 15 16 16 16 17 17 9 9 9 9 11 11 11 11 13 13 13 13 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 19 9 10 27 28 29 8 12 33 34 35 4 14 19 25 26 6 14 8 21 8 21 12 22 12 22 14 23 14 23 7 21 7 21 2 12 2 12 11 24 11 24 10 24 10 24 15 17 15 17 3 4 3 4 5 6 5 6 30 31 32 30 31 32 30 31 32 -2.3991 177.9656 63.4367 -61.0663 -178.8418 -0.806 179.4916 61.4926 -61.3012 -179.9139 -0.9257 178.6722 -77.5668 46.2298 162.7665 2.688 -178.9641 1.0235 -179.7415 179.2648 -1.5002 -0.2235 179.3053 -178.3897 1.1391 137.6261 -41.6947 -44.1711 136.5082 179.3196 0.096 -1.0622 179.7142 0.2826 179.9678 -179.3725 0.3128 -179.7834 -0.0471 0.4874 -179.7763 -0.5306 179.7379 179.934 0.2025 179.4698 -0.9186 -1.2314 178.3802 -169.7552 9.8231 10.6104 -169.8113 -101.1051 77.042 78.5102 -103.3427 -170.2484 -49.7774 69.7352 68.6056 -170.9234 -51.4107 -58.9712 61.4998 -178.9875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 170 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 59808 LenC2= 9694 LenP2D= 30756. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 4.58D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 39 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00104 0.00172 0.00365 0.00532 0.00556 0.00657 0.00777 0.01281 0.01445 0.01668 0.01781 0.01849 0.01958 0.01973 0.02027 0.02066 0.02078 0.02096 0.02103 0.02116 0.02205 0.02251 0.02877 0.05082 0.05400 0.05639 0.05777 0.05840 0.06223 0.09948 0.10078 0.10396 0.10586 0.11495 0.13402 0.14274 0.14922 0.15763 0.15877 0.15974 0.15986 0.15990 0.16006 0.16019 0.16048 0.16063 0.16120 0.16226 0.16638 0.19956 0.22193 0.23085 0.23439 0.23623 0.24203 0.24532 0.24707 0.24827 0.24994 0.25034 0.25320 0.26360 0.29149 0.30969 0.31816 0.32978 0.33068 0.33229 0.33286 0.33724 0.33841 0.33870 0.33890 0.33946 0.34102 0.34122 0.34186 0.34367 0.34384 0.34675 0.34958 0.35171 0.35220 0.36746 0.37839 0.38676 0.39305 0.41325 0.43330 0.43948 0.44877 0.45288 0.47029 0.48085 0.48890 0.50071 0.51031 0.53858 0.64692 0.66291 0.86915 0.97452 RFO step: Lambda=-6.46940063D-09. 1 2 0.00059535 0.00000020 0.00000017 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 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 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 2.66096 2.76881 2.63007 2.79216 2.63610 2.82295 2.37906 2.64461 1.88297 2.37207 2.70266 2.69597 2.75844 2.65904 2.71148 2.06928 2.67863 2.64984 2.06252 2.06779 2.60889 2.08247 2.82068 2.82236 2.89395 2.08644 2.08211 2.09207 2.09236 2.07845 2.09009 2.08556 2.08387 2.07942 2.08636 2.08030 2.05109 2.12923 2.03416 1.89626 2.05737 2.02750 2.19799 2.16092 2.04307 2.07894 2.13439 2.06222 2.08656 2.21360 1.99956 2.06856 2.09383 2.10224 2.08656 2.13214 2.04030 2.11074 2.33063 1.99725 1.95436 2.03171 2.19344 2.05777 2.15177 1.93906 2.19151 1.93283 1.89420 1.80648 1.94388 1.95658 1.92444 2.11635 1.94165 2.22466 1.94102 1.94363 1.83372 1.91483 1.91463 1.91444 1.91407 1.93469 1.93382 1.88948 1.88899 1.90165 1.93948 1.93457 1.81528 1.91144 1.93642 1.92525 0.00075 -3.11615 1.06050 -1.08108 3.13073 -0.44362 2.75739 1.26878 -0.86101 -2.92989 0.02634 3.12589 -1.50873 0.63012 2.67455 0.08248 -3.09166 0.03651 -3.11038 -3.13057 0.00573 -0.03783 3.06776 3.13201 -0.04558 2.88657 -0.20370 -0.28285 2.91007 -3.11625 0.03070 0.00017 -3.13605 0.00280 3.08289 -3.11532 -0.03523 3.12158 -0.01476 0.03411 -3.10223 0.00309 3.13923 -3.10282 0.03332 3.13820 -0.02889 -0.05379 3.06232 -2.91190 0.18650 0.25312 -2.93166 -2.08546 1.02108 1.03030 -2.14634 -3.04908 -0.96370 1.14988 1.12445 -3.07336 -0.95978 -1.04118 1.04420 -3.12541 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 -0.00002 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 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00050 0.00056 0.00008 0.00007 0.00006 0.00008 0.00007 0.00006 0.00008 0.00007 0.00006 -0.00002 0.00000 0.00004 0.00001 0.00001 -0.00002 -0.00001 0.00003 0.00000 -0.00003 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00005 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00004 -0.00005 0.00002 0.00001 0.00000 0.00003 -0.00003 -0.00003 0.00003 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00006 0.00004 0.00002 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00004 0.00004 0.00001 -0.00003 0.00001 -0.00003 0.00000 0.00001 -0.00004 0.00003 -0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00000 0.00004 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00005 -0.00005 -0.00001 0.00003 0.00001 -0.00004 0.00035 0.00023 -0.00027 -0.00028 -0.00026 -0.00007 -0.00015 -0.00087 -0.00091 -0.00083 -0.00021 -0.00011 -0.00018 -0.00013 -0.00015 0.00001 0.00007 -0.00006 -0.00010 -0.00008 -0.00011 0.00009 0.00013 0.00010 0.00014 -0.00023 -0.00022 -0.00024 -0.00023 -0.00016 -0.00012 -0.00003 0.00000 0.00013 0.00022 0.00002 0.00011 -0.00001 0.00000 -0.00008 -0.00008 -0.00002 -0.00002 -0.00006 -0.00006 -0.00004 -0.00007 -0.00005 -0.00008 -0.00032 -0.00023 -0.00029 -0.00020 0.00045 0.00052 0.00042 0.00050 0.00011 0.00011 0.00009 0.00006 0.00006 0.00004 0.00008 0.00008 0.00006 2.66094 2.76882 2.63012 2.79217 2.63611 2.82292 2.37905 2.64464 1.88297 2.37204 2.70265 2.69597 2.75846 2.65904 2.71147 2.06929 2.67862 2.64984 2.06251 2.06779 2.60887 2.08247 2.82067 2.82240 2.89396 2.08645 2.08210 2.09207 2.09236 2.07845 2.09009 2.08556 2.08387 2.07941 2.08638 2.08030 2.05105 2.12918 2.03418 1.89628 2.05738 2.02753 2.19796 2.16088 2.04310 2.07895 2.13439 2.06222 2.08656 2.21362 1.99955 2.06855 2.09382 2.10225 2.08656 2.13215 2.04029 2.11073 2.33057 1.99729 1.95438 2.03172 2.19343 2.05776 2.15175 1.93904 2.19155 1.93287 1.89421 1.80645 1.94389 1.95656 1.92444 2.11636 1.94161 2.22469 1.94101 1.94362 1.83370 1.91485 1.91465 1.91444 1.91411 1.93467 1.93382 1.88947 1.88899 1.90165 1.93953 1.93452 1.81528 1.91147 1.93644 1.92521 0.00110 -3.11593 1.06023 -1.08136 3.13048 -0.44369 2.75724 1.26791 -0.86192 -2.93072 0.02613 3.12578 -1.50891 0.62999 2.67441 0.08249 -3.09158 0.03645 -3.11048 -3.13064 0.00562 -0.03774 3.06788 3.13212 -0.04544 2.88634 -0.20392 -0.28309 2.90983 -3.11641 0.03058 0.00014 -3.13605 0.00293 3.08310 -3.11530 -0.03512 3.12158 -0.01477 0.03403 -3.10231 0.00308 3.13921 -3.10287 0.03326 3.13815 -0.02896 -0.05384 3.06224 -2.91222 0.18627 0.25283 -2.93187 -2.08501 1.02160 1.03072 -2.14585 -3.04897 -0.96359 1.14997 1.12451 -3.07330 -0.95974 -1.04110 1.04427 -3.12535 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.002750 0.000595 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.722426e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 3 4 5 5 6 7 7 7 8 8 9 10 11 11 12 13 13 14 14 16 16 16 18 18 18 19 19 19 20 20 20 8 18 10 20 15 16 15 17 36 17 9 11 13 9 10 21 12 12 22 24 14 23 15 17 19 25 26 27 28 29 30 31 32 33 34 35 1.4081 1.4652 1.3918 1.4775 1.395 1.4938 1.2589 1.3995 0.9964 1.2552 1.4302 1.4266 1.4597 1.4071 1.4349 1.095 1.4175 1.4022 1.0914 1.0942 1.3806 1.102 1.4926 1.4935 1.5314 1.1041 1.1018 1.1071 1.1072 1.0999 1.106 1.1036 1.1027 1.1004 1.1041 1.1008 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 8 10 15 17 9 9 11 1 1 9 7 7 8 2 2 8 7 7 12 10 10 11 7 7 14 13 13 15 3 3 4 3 3 3 19 19 25 5 5 6 1 1 1 27 27 28 16 16 16 30 30 31 2 2 2 33 33 34 1 2 3 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 18 20 16 36 11 13 13 9 10 10 8 21 21 8 12 12 12 22 22 11 24 24 14 23 23 15 17 17 4 14 14 19 25 26 25 26 26 6 14 14 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 117.5189 121.9958 116.5486 108.6478 117.8789 116.1672 125.9357 123.8114 117.0593 119.1145 122.2915 118.1565 119.5514 126.8301 114.5663 118.5198 119.9674 120.4496 119.5512 122.1625 116.9006 120.9363 133.5355 114.4342 111.9766 116.4085 125.6748 117.9014 123.2876 111.0997 125.5642 110.743 108.5294 103.5035 111.3761 112.104 110.2622 121.2579 111.2481 127.4636 111.2121 111.3619 105.0645 109.7118 109.7003 109.6894 109.6679 110.8496 110.7998 108.2594 108.2311 108.9567 111.1238 110.8427 104.008 109.5177 110.9489 110.3085 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 8 8 8 20 20 10 10 10 16 16 15 15 15 36 36 11 11 13 13 9 9 13 13 9 9 11 11 1 1 10 10 1 1 9 9 2 2 8 8 7 7 22 22 7 7 23 23 13 13 17 17 13 13 15 15 3 3 3 25 25 25 26 26 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 8 8 18 18 18 10 10 20 20 20 15 15 16 16 16 17 17 9 9 9 9 11 11 11 11 13 13 13 13 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 9 10 27 28 29 8 12 33 34 35 4 14 19 25 26 6 14 8 21 8 21 12 22 12 22 14 23 14 23 7 21 7 21 2 12 2 12 11 24 11 24 10 24 10 24 15 17 15 17 3 4 3 4 5 6 5 6 30 31 32 30 31 32 30 31 0.043 -178.5425 60.7622 -61.9416 179.3779 -25.4175 157.9869 72.6957 -49.3322 -167.8702 1.5089 179.1005 -86.444 36.1035 153.2407 4.7258 -177.1388 2.092 -178.2114 -179.3684 0.3283 -2.1676 175.7696 179.4512 -2.6116 165.388 -11.6712 -16.2063 166.7345 -178.5482 1.7592 0.01 -179.6826 0.1603 176.6363 -178.4945 -2.0185 178.8535 -0.8458 1.9544 -177.7449 0.1773 179.8647 -177.7785 1.9089 179.8054 -1.655 -3.0817 175.4578 -166.8394 10.6856 14.503 -167.972 -119.4882 58.5036 59.0317 -122.9765 -174.6992 -55.2158 65.8835 64.4261 -176.0904 -54.9911 -59.6553 59.8281 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.14619999999985 AuxInfo=1/0/N:19,20,18,16,11,12,13,9,7,14,10,8,17,15,5,6,4,2,1,3/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:36OOOO1OO1C3C3C3C3C3C3C3C3C3CC3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s7s8;s2s8;s7;s10s11;s7;s13;s3s4s14;s3;s5s6s14;s1;s16;s2;s9;s11;s13;s12;s16;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.853781 0.000000 8.390225 8.812221 0.000000 7.473267 8.502123 2.266385 0.000000 6.712870 6.884330 3.099896 4.175323 0.000000 6.917177 6.369326 3.332688 4.599605 2.239945 0.000000 3.729928 4.171360 4.855572 4.333137 3.753399 3.508855 0.000000 1.384558 2.510447 7.202470 6.467259 5.584416 5.580330 2.426811 0.000000 2.460833 3.740428 5.965400 5.092933 4.680040 4.826846 1.413360 1.389615 0.000000 2.372347 1.369309 7.520168 7.136439 5.743400 5.309432 2.809605 1.428435 2.440657 0.000000 4.187386 3.612711 5.306439 5.262382 3.980621 3.069092 1.399013 2.806668 2.435622 2.425914 0.000000 3.663815 2.309267 6.675983 6.609450 5.027495 4.162529 2.425977 2.443191 2.811941 1.400631 1.397258 0.000000 4.927122 5.636301 3.585614 2.870898 3.283773 3.262195 1.465231 3.747619 2.466461 4.274187 2.506055 3.781542 0.000000 6.075189 6.536134 2.346798 2.413070 2.343239 2.436618 2.515140 4.860434 3.650130 5.214559 3.133291 4.494709 1.348240 0.000000 7.272538 7.963557 1.369181 1.211177 3.118197 3.437672 3.842884 6.141576 4.832418 6.622068 4.557847 5.936704 2.439105 1.485249 0.000000 9.681372 10.238036 1.467200 2.725157 4.409835 4.718608 6.207550 8.539484 7.250036 8.929473 6.723783 8.106124 4.849761 3.723003 2.430305 0.000000 6.484576 6.446665 2.665402 3.683720 1.374012 1.208330 3.043724 5.213498 4.259095 5.253816 3.110218 4.336996 2.494434 1.481773 2.539252 4.122168 0.000000 1.448755 4.301976 8.510876 7.306793 7.040194 7.572160 4.265485 2.421388 2.853170 3.702326 5.085661 4.862699 5.144561 6.311331 7.306006 9.683482 6.934372 0.000000 10.234091 10.687039 2.437081 3.149142 5.526788 5.307370 6.677065 9.058042 7.776419 9.389800 7.112237 8.500152 5.319432 4.369093 3.099119 1.512939 4.918867 10.280125 0.000000 2.538793 1.451374 9.876893 9.356902 7.891964 7.640962 5.115980 2.936318 4.322643 2.424086 4.844496 3.657955 6.551511 7.554573 8.934213 11.277311 7.582745 3.865252 11.771974 0.000000 2.747595 4.656010 6.009931 4.808157 4.970898 5.449807 2.164870 2.159048 1.088130 3.434475 3.415508 3.899929 2.654509 3.842102 4.775140 7.171694 4.688317 2.547199 7.735595 5.012961 0.000000 5.282814 4.464156 4.821150 5.150169 3.766115 2.288894 2.171721 3.902659 3.433541 3.412619 1.096010 2.154907 2.749801 2.957854 4.300949 6.225083 2.674510 6.161769 6.531075 5.788448 4.325370 0.000000 5.076837 6.178941 3.937326 2.540603 4.197642 4.282271 2.175240 4.070291 2.722227 4.822640 3.358863 4.526796 1.106134 2.112548 2.610564 4.975887 3.483026 5.052574 5.300377 6.951053 2.547223 3.679331 0.000000 4.524047 2.482417 7.245964 7.414372 5.566561 4.404962 3.418996 3.429054 3.903043 2.152608 2.168738 1.091191 4.671315 5.219872 6.653388 8.677379 4.843613 5.817708 9.017335 3.933415 4.991072 2.488926 5.467350 0.000000 9.676895 10.530124 2.097413 2.529310 4.709232 5.408358 6.424467 8.637943 7.299480 9.191025 7.136808 8.510780 5.013642 4.019492 2.616750 1.104303 4.616442 9.515903 2.193342 11.463993 7.059648 6.787073 4.979463 9.184073 0.000000 10.321631 10.717832 1.989230 3.734700 4.465326 4.827840 6.830126 9.153790 7.919531 9.450700 7.215508 8.561464 5.566357 4.317868 3.237236 1.105911 4.358572 10.386298 2.200858 11.799792 7.909670 6.636404 5.845465 9.050848 1.822666 0.000000 2.097435 4.805077 8.306693 6.880059 7.233642 7.654337 4.203332 2.742671 2.844949 4.073434 5.151810 5.100026 4.908827 6.161349 7.025307 9.400910 6.987023 1.093787 9.873851 4.499506 2.342157 6.185808 4.602428 6.094944 9.207529 10.191315 0.000000 2.098712 4.774551 8.037197 6.906528 6.430444 7.260424 4.183842 2.727283 2.843996 4.043681 5.120610 5.066655 4.907616 5.937140 6.881515 9.185509 6.512426 1.093956 9.917107 4.472487 2.370035 6.153212 4.875802 6.058262 8.955673 9.836449 1.814341 0.000000 1.985216 4.659027 9.598280 8.381728 8.033578 8.584036 5.312751 3.260203 3.908217 4.355298 6.031441 5.638294 6.238677 7.399672 8.398146 10.767260 7.976510 1.097797 11.372773 3.880628 3.643511 7.121861 6.138877 6.507686 10.577533 11.462780 1.805529 1.805803 0.000000 11.288186 11.783074 3.395991 4.042333 6.467215 6.320055 7.761755 10.131440 8.835077 10.483988 8.208019 9.595046 6.387465 5.438487 4.119648 2.169663 5.950530 11.284281 1.096383 12.862341 8.747676 7.613589 6.313341 10.100436 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AuxInfo=1/0/N:19,20,18,16,11,12,13,9,7,14,10,8,17,15,5,6,4,2,1,3/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:36OOOO1OO1C3C3C3C3C3C3C3C3C3CC3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s7s8;s2s8;s7;s10s11;s7;s13;s3s4s14;s3;s5s6s14;s1;s16;s2;s9;s11;s13;s12;s16;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.913082 0.000000 8.551417 9.132539 0.000000 7.218918 8.499971 2.336359 0.000000 7.823053 7.752949 2.868440 4.113800 0.000000 7.221602 6.673479 3.599174 4.770976 2.314562 0.000000 3.793269 4.254532 4.972158 4.289360 4.242290 3.548277 0.000000 1.408120 2.527847 7.393103 6.320387 6.534482 5.827859 2.485065 0.000000 2.483517 3.770278 6.075755 4.913696 5.503501 4.977883 1.430186 1.407103 0.000000 2.424841 1.391775 7.785529 7.108658 6.550175 5.555103 2.869631 1.434853 2.450193 0.000000 4.256473 3.679309 5.550794 5.387051 4.300867 3.098906 1.426647 2.850255 2.447229 2.468113 0.000000 3.717056 2.363603 6.952077 6.680298 5.539316 4.310295 2.449510 2.451571 2.796663 1.417468 1.402233 0.000000 4.935203 5.712738 3.628037 2.854527 3.503111 3.234149 1.459703 3.772510 2.453047 4.325252 2.571065 3.827077 0.000000 6.272396 6.769317 2.381812 2.449243 2.388326 2.467168 2.610147 5.054175 3.792802 5.414617 3.265668 4.650457 1.380564 0.000000 7.276596 8.123034 1.394962 1.258942 2.992708 3.591468 3.877920 6.192514 4.829187 6.743870 4.717078 6.088666 2.442742 1.492641 0.000000 9.714999 10.518479 1.493839 2.768378 4.166074 5.049763 6.298756 8.644139 7.278378 9.152531 6.989984 8.388898 4.883837 3.769122 2.457692 0.000000 7.016972 6.920292 2.714022 3.739442 1.399468 1.255246 3.260867 5.680280 4.634065 5.679736 3.284209 4.622428 2.557641 1.493528 2.558322 4.198666 0.000000 1.465192 4.377225 8.565851 6.898570 8.210493 7.848674 4.300843 2.456852 2.871055 3.759871 5.138032 4.907223 5.101474 6.463429 7.208784 9.564924 7.454431 0.000000 10.134858 10.995548 2.489429 3.335542 5.331489 5.670152 6.825963 9.106678 7.750869 9.641907 7.525511 8.902897 5.442011 4.494553 3.234286 1.531410 5.038317 9.935898 0.000000 2.785541 1.477547 10.214284 9.349370 8.845145 7.988021 5.269249 3.082115 4.468661 2.509860 4.944384 3.723846 6.685341 7.833005 9.111656 11.552344 8.106521 4.142261 12.065824 0.000000 2.739566 4.682108 6.044520 4.501368 5.856432 5.598729 2.173131 2.167686 1.095017 3.444505 3.433537 3.891566 2.613456 3.963485 4.697564 7.086699 5.066439 2.524499 7.521991 5.170749 0.000000 5.345712 4.523461 5.120026 5.419686 3.723026 2.156017 2.191977 3.940598 3.445382 3.446981 1.091436 2.160353 2.847056 3.071280 4.539191 6.598512 2.653298 6.206644 7.141908 5.864646 4.346029 0.000000 4.906662 6.214562 3.836690 2.360715 4.287431 4.247499 2.162382 3.976840 2.571997 4.832653 3.489250 4.604680 1.101993 2.063741 2.477743 4.843793 3.476334 4.753919 5.293717 7.030738 2.257316 3.899308 0.000000 4.568651 2.508041 7.583781 7.564454 5.962315 4.553925 3.449160 3.427533 3.890284 2.147104 2.177422 1.094226 4.739347 5.386155 6.860485 9.053606 5.092932 5.859698 9.566332 3.934291 4.985186 2.503276 5.596868 0.000000 9.600118 10.660746 2.121057 2.450982 4.520569 5.681536 6.416338 8.629993 7.237600 9.276652 7.273978 8.647312 4.967806 4.013653 2.575687 1.104099 4.671183 9.312034 2.190165 11.584835 6.906313 7.022613 4.742233 9.397806 0.000000 10.537054 11.157802 2.052849 3.760107 4.212041 5.282643 7.007372 9.410506 8.076435 9.815904 7.557729 8.955473 5.646920 4.405876 3.275844 1.101806 4.501674 10.462684 2.197505 12.228882 7.963153 7.051500 5.741274 9.535864 1.809862 0.000000 2.132185 4.863264 8.175603 6.432647 8.165705 7.682555 4.197031 2.774477 2.849668 4.110994 5.152330 5.100115 4.827222 6.191931 6.819846 9.102872 7.297865 1.107077 9.322623 4.855251 2.326099 6.165894 4.348035 6.088613 8.876278 10.057293 0.000000 2.134154 4.891247 8.173321 6.434015 7.768822 7.719451 4.228168 2.785200 2.867127 4.133406 5.205688 5.149262 4.851337 6.145971 6.802522 9.123601 7.171328 1.107229 9.622834 4.677532 2.323062 6.241318 4.441875 6.148390 8.776058 9.993815 1.810654 0.000000 2.047971 4.808146 9.652081 7.930223 9.283283 8.914456 5.371864 3.332861 3.943495 4.472560 6.124498 5.741864 6.201260 7.562856 8.288067 10.623583 8.543155 1.099867 10.971189 4.254292 3.618351 7.205860 5.832232 6.615134 10.338635 11.532537 1.804510 1.804514 0.000000 11.113880 12.071120 3.442692 4.149261 6.244604 6.726364 7.882467 10.128811 8.757908 10.710649 8.618139 9.996433 6.477107 5.542463 4.210923 2.169944 6.075289 10.835352 1.106028 13.115504 8.461502 8.240666 6.252945 10.668736 2.556440 2.535131 10.200871 10.488374 11.849313 0.000000 10.354030 10.957508 2.718463 4.009288 5.348617 5.335994 6.917676 9.251681 7.954823 9.645777 7.435036 8.795666 5.633708 4.628557 3.627891 2.183183 4.934838 10.286995 1.103628 12.118354 7.858716 6.930479 5.653310 9.360615 3.106426 2.552940 9.663560 10.061743 11.337205 1.790586 0.000000 9.465357 10.519042 2.801813 2.867205 5.623290 5.783027 6.384922 8.523913 7.168371 9.164265 7.212259 8.548442 5.017773 4.313815 3.061337 2.181881 5.136772 9.177702 1.102738 11.534405 6.850102 6.964212 4.701072 9.285564 2.512223 3.110228 8.494526 8.910693 10.182978 1.789546 1.795753 0.000000 2.405516 2.136787 10.463932 9.409341 9.366924 8.472089 5.498970 3.108508 4.503479 2.923396 5.376941 4.265444 6.860977 8.104491 9.293562 11.740965 8.546143 3.605932 12.153598 1.100382 5.047186 6.359641 7.058037 4.616516 11.737415 12.492532 4.254468 4.333602 3.536944 13.181755 12.238116 11.534827 0.000000 2.750633 2.136100 10.077809 9.148461 8.596931 8.027211 5.234546 3.096711 4.384349 2.769697 5.045014 3.962790 6.582528 7.710344 8.949897 11.391808 8.005388 3.965573 12.020868 1.104055 5.000004 5.989535 6.894798 4.286324 11.343135 12.046225 4.849863 4.261001 4.083501 13.048900 12.152072 11.517298 1.800432 0.000000 3.873183 2.045104 11.086691 10.344793 9.575573 8.631832 6.181718 4.125970 5.496550 3.340194 5.677110 4.351486 7.622932 8.709885 10.039758 12.460447 8.855732 5.207007 12.979694 1.100847 6.246931 6.498870 8.038706 4.299001 12.537527 13.097252 5.910029 5.753104 5.226814 14.044252 12.978921 12.480283 1.813534 1.809549 0.000000 8.452865 8.068756 3.549938 5.058003 0.996423 2.374365 4.899309 7.125101 6.208474 6.959796 4.692467 5.831645 4.332444 3.249423 3.892832 4.777758 1.960390 8.959478 5.906325 9.213781 6.669245 3.955337 5.196585 6.081501 5.246466 4.637608 8.953181 8.556327 10.021171 6.788377 5.785621 6.309199 9.815397 8.992691 9.857840 0.000000 0.7122588 0.1373257 0.1201410 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= 223 223 223 223 223 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 59808 LenC2= 9591 LenP2D= 30266. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 4.26D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 221 221 221 221 221 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -992.761219129309 -992.882679173104 -0.121460043795 -992.969364937361 -0.086685764257 -992.384627229141 0.584737708220 -993.104099175341 -0.719471946200 -993.149973006366 -0.045873831025 -993.153927038201 -0.003954031835 -993.154201113539 -0.000274075338 -993.154227074593 -0.000025961054 -993.154233378254 -0.000006303660 -993.154230801980 0.000002576274 -993.154230854823 -0.000000052843 -993.154230998587 -0.000000143765 -993.154231115699 -0.000000117112 -993.154231129884 -0.000000014184 -993.154231130902 -0.000000001019 -993.154231130932 -0.000000000029 -993.154231130988 -0.000000000056 -993.154231131 18 9.897582664979e+02 -5.378611164945e+03 1.868771695540e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 939524096 MDV= 574071313 LenX= 574071313 LenY= 574017048 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.04524809e-01 -7.58008173e-01 7.86559289e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001815244 -0.004088415 0.007693589 -0.003913357 0.001776374 -0.003316858 -0.003855268 -0.004301265 -0.021779500 0.007569021 0.008449234 0.069386881 0.001302673 -0.029296140 0.006751108 -0.001785212 0.047115693 -0.051725274 0.010857744 -0.003804144 0.009898622 -0.006467203 0.004769354 -0.010762122 0.003619903 0.002903646 0.002702737 0.012177619 0.003311467 -0.006224557 0.004724654 0.006019417 -0.017142265 0.007494634 0.000842566 -0.001386847 -0.017249285 0.006762631 0.013215609 0.015971419 0.003117590 0.000933515 -0.016409328 -0.005268086 -0.046963137 0.003248714 -0.008375226 -0.006855131 0.002024157 -0.029957111 0.031098224 -0.013046125 0.001101400 -0.002510392 0.002891024 0.010022988 0.005060448 -0.015182109 0.004359592 -0.009858834 0.000912971 -0.001583099 0.003633804 -0.001442484 0.000015242 0.002544141 0.004361228 -0.005252720 -0.003065816 -0.002235947 0.000574061 -0.000472012 0.002675947 0.000422317 0.000493586 0.005584653 0.000981119 0.005676082 0.004423750 0.002012684 0.007593241 0.004928753 -0.006734139 0.002565111 0.001265586 -0.003791334 0.007656148 0.005917183 -0.001692993 0.000746745 -0.000130348 -0.000105518 -0.004841822 -0.000953069 -0.001055280 0.002060868 -0.005168903 -0.000355570 0.002577438 -0.005057775 -0.002515413 0.001751034 -0.007521842 -0.001251541 0.001728817 0.000281866 0.004870620 0.001136817 0.069386881 0.013252325 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -993.177622410623 -993.177628518282 -0.000006107659 -993.177628418043 0.000000100239 -993.177628556453 -0.000000138410 -993.177628564733 -0.000000008280 -993.177628568833 -0.000000004100 -993.177628569059 -0.000000000226 -993.177628569078 -0.000000000019 -993.177628569088 -0.000000000010 -993.177628569 9 9.885981564662e+02 -5.311630342084e+03 1.836008901872e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 939524096 MDV= 574071313 LenX= 574071313 LenY= 574017048 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.807061 -18.806928 -18.799859 -18.799783 -18.767188 -18.752796 -10.042256 -10.026501 -9.980127 -9.979274 -9.963613 -9.952850 -9.947904 -9.934443 -9.933800 -9.927997 -9.920584 -9.910769 -9.907780 -9.890063 -1.016141 -0.999987 -0.986832 -0.967829 -0.933762 -0.923009 -0.791928 -0.750867 -0.709437 -0.695587 -0.689323 -0.655787 -0.642488 -0.605943 -0.592273 -0.563229 -0.557063 -0.524113 -0.498855 -0.490885 -0.474020 -0.464204 -0.449693 -0.428398 -0.428115 -0.417560 -0.409868 -0.408602 -0.407430 -0.402196 -0.394446 -0.391423 -0.383642 -0.378132 -0.368431 -0.357748 -0.353709 -0.346117 -0.341112 -0.337379 -0.323672 -0.316688 -0.306195 -0.303098 -0.296564 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231 232 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80706 -18.80693 -18.79986 -18.79978 -18.76719 -18.75280 -10.04226 -10.02650 -9.98013 -9.97927 -9.96361 -9.95285 -9.94790 -9.93444 -9.93380 -9.92800 -9.92058 -9.91077 -9.90778 -9.89006 -1.01614 -0.99999 -0.98683 -0.96783 -0.93376 -0.92301 -0.79193 -0.75087 -0.70944 -0.69559 -0.68932 -0.65579 -0.64249 -0.60594 -0.59227 -0.56323 -0.55706 -0.52411 -0.49886 -0.49089 -0.47402 -0.46420 -0.44969 -0.42840 -0.42811 -0.41756 -0.40987 -0.40860 -0.40743 -0.40220 -0.39445 -0.39142 -0.38364 -0.37813 -0.36843 -0.35775 -0.35371 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6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13231 0.85939 0.94108 0.90922 1.15449 1.29866 0.98066 0.37519 0.46788 0.17288 1.13231 0.85941 0.94303 0.89837 0.95671 1.23586 1.24064 0.14651 0.43753 0.41624 1.13240 0.85927 0.95097 0.90167 0.97266 1.25031 1.19170 0.15966 0.46678 0.38436 1.13252 0.85918 0.97362 0.85763 1.29671 1.04020 1.04191 0.45488 0.38579 0.22394 1.13239 0.85934 0.95774 0.88984 1.24174 1.13292 1.06386 0.47430 0.36289 0.27449 1.13254 0.85915 0.97412 0.87245 1.04305 1.12973 1.20142 0.37828 0.32155 0.34099 1.17432 0.81390 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0.92338 0.20834 0.13663 0.21269 1.17438 0.81429 0.75238 0.68040 0.76142 0.92545 0.93782 0.10400 0.17714 0.16941 0.51467 0.23849 0.50918 0.19217 0.50871 0.23515 0.51050 0.23179 0.51034 0.25595 0.51602 0.26127 0.51120 0.25937 0.51133 0.26173 0.51284 0.24234 0.50726 0.27743 0.50840 0.26186 0.50827 0.24152 0.51131 0.24099 0.51245 0.26383 0.51379 0.25635 0.47381 0.14982 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.291753 -0.266594 -0.269778 -0.266377 -0.389510 -0.253264 0.512695 0.222175 -0.536387 0.197961 -0.379015 -0.352155 -0.348427 0.117720 0.192372 -0.258148 0.077930 -0.535637 -0.666991 -0.496686 0.246832 0.298654 0.256147 0.257716 0.233709 0.222705 0.229434 0.226933 0.244824 0.215308 0.229736 0.250212 0.247705 0.223723 0.229860 0.376370 0.00000 -7.80818737e-01 -6.19225708e-01 7.83405608e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9846 -1.5739 1.9912 3.2220 -85.6852 -121.6877 -108.7403 3.9080 -11.4053 5.2562 19.6859 -16.3167 -3.3692 3.9080 -11.4053 5.2562 18.1278 51.4309 84.0403 0.9037 -15.5674 47.5783 -27.6943 -7.1379 30.5742 21.5374 -7328.8586 -433.1333 -1487.1334 303.0235 92.8052 313.1286 39.7278 -58.2938 130.4589 -1605.7462 -1691.9526 -332.8958 56.0331 30.7889 62.7846 0 -993.1776286 3.98E-9 7.017E-6 14.6359727,-12.1310468,-2.5049259,2.9055393,-8.479529,3.9078295 C01 [X(C14H16O6)] -0.7808187 -0.6192257 0.7834056 @ 0.000002291 -0.000005992 -0.000009283 -0.000009733 0.000002444 -0.000016283 0.000010573 -0.000008722 0.000000000 0.000006868 -0.000003406 -0.000007474 0.000007685 -0.000018013 -0.000005174 0.000007159 -0.000012877 0.000004572 0.000002651 0.000000483 0.000004417 -0.000006670 0.000006750 0.000005829 -0.000004496 -0.000002635 -0.000000264 0.000010402 0.000002502 0.000016858 -0.000004077 0.000004780 -0.000006663 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AuxInfo=1/0/N:19,20,18,16,11,12,13,9,7,14,10,8,17,15,5,6,4,2,1,3/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:36OOOO1OO1C3C3C3C3C3C3C3C3C3CC3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s7s8;s2s8;s7;s10s11;s7;s13;s3s4s14;s3;s5s6s14;s1;s16;s2;s9;s11;s13;s12;s16;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000222976 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C14H16O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 264.14619999999985 0 1 AuxInfo=1/0/N:19,20,18,16,11,12,13,9,7,14,10,8,17,15,5,6,4,2,1,3/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:36OOOO1OO1C3C3C3C3C3C3C3C3C3CC3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s7s8;s2s8;s7;s10s11;s7;s13;s3s4s14;s3;s5s6s14;s1;s16;s2;s9;s11;s13;s12;s16;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24812.inp" -scrdir="/scratch/" chk=000222976-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000222976 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000119 0.000031 0.080809 0.028544 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.645657e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1493.8456616436 232 544 232 74 74 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.14619999999985 AuxInfo=1/0/N:19,20,18,16,11,12,13,9,7,14,10,8,17,15,5,6,4,2,1,3/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:36OOOO1OO1C3C3C3C3C3C3C3C3C3CC3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s7s8;s2s8;s7;s10s11;s7;s13;s3s4s14;s3;s5s6s14;s1;s16;s2;s9;s11;s13;s12;s16;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.913081 0.000000 8.551417 9.132539 0.000000 7.218918 8.499970 2.336359 0.000000 7.823052 7.752948 2.868440 4.113799 0.000000 7.221601 6.673478 3.599174 4.770976 2.314562 0.000000 3.793269 4.254532 4.972157 4.289360 4.242289 3.548276 0.000000 1.408120 2.527847 7.393103 6.320387 6.534481 5.827858 2.485066 0.000000 2.483517 3.770277 6.075755 4.913696 5.503501 4.977882 1.430187 1.407103 0.000000 2.424840 1.391775 7.785529 7.108658 6.550175 5.555103 2.869631 1.434853 2.450193 0.000000 4.256473 3.679308 5.550794 5.387051 4.300867 3.098906 1.426647 2.850255 2.447228 2.468113 0.000000 3.717056 2.363602 6.952077 6.680298 5.539316 4.310295 2.449510 2.451572 2.796664 1.417469 1.402233 0.000000 4.935203 5.712738 3.628038 2.854527 3.503110 3.234149 1.459703 3.772509 2.453046 4.325251 2.571066 3.827078 0.000000 6.272397 6.769317 2.381811 2.449243 2.388325 2.467168 2.610147 5.054176 3.792803 5.414617 3.265668 4.650458 1.380565 0.000000 7.276596 8.123034 1.394961 1.258942 2.992707 3.591467 3.877920 6.192514 4.829187 6.743870 4.717079 6.088667 2.442742 1.492640 0.000000 9.714999 10.518478 1.493839 2.768378 4.166074 5.049763 6.298756 8.644139 7.278378 9.152531 6.989984 8.388898 4.883837 3.769121 2.457691 0.000000 7.016971 6.920291 2.714023 3.739442 1.399468 1.255245 3.260866 5.680280 4.634064 5.679735 3.284209 4.622428 2.557641 1.493527 2.558322 4.198666 0.000000 1.465192 4.377225 8.565851 6.898570 8.210492 7.848673 4.300843 2.456852 2.871055 3.759871 5.138031 4.907223 5.101474 6.463429 7.208785 9.564923 7.454430 0.000000 10.134859 10.995548 2.489429 3.335542 5.331489 5.670152 6.825963 9.106678 7.750869 9.641908 7.525511 8.902898 5.442011 4.494553 3.234286 1.531410 5.038317 9.935898 0.000000 2.785541 1.477548 10.214284 9.349371 8.845145 7.988021 5.269249 3.082115 4.468662 2.509860 4.944384 3.723846 6.685341 7.833005 9.111657 11.552344 8.106521 4.142262 12.065824 0.000000 2.739566 4.682107 6.044520 4.501367 5.856431 5.598728 2.173132 2.167685 1.095017 3.444505 3.433537 3.891566 2.613456 3.963485 4.697564 7.086699 5.066438 2.524499 7.521992 5.170750 0.000000 5.345712 4.523461 5.120026 5.419686 3.723026 2.156016 2.191977 3.940599 3.445382 3.446982 1.091437 2.160354 2.847056 3.071280 4.539191 6.598512 2.653298 6.206644 7.141908 5.864647 4.346029 0.000000 4.906662 6.214562 3.836690 2.360715 4.287431 4.247499 2.162382 3.976840 2.571997 4.832653 3.489250 4.604681 1.101994 2.063742 2.477744 4.843793 3.476334 4.753919 5.293717 7.030738 2.257316 3.899308 0.000000 4.568651 2.508040 7.583781 7.564453 5.962315 4.553925 3.449160 3.427533 3.890283 2.147104 2.177422 1.094225 4.739347 5.386155 6.860485 9.053606 5.092931 5.859698 9.566332 3.934291 4.985185 2.503276 5.596868 0.000000 9.600118 10.660745 2.121057 2.450982 4.520569 5.681536 6.416337 8.629993 7.237600 9.276652 7.273979 8.647312 4.967806 4.013653 2.575687 1.104099 4.671183 9.312034 2.190166 11.584835 6.906313 7.022613 4.742233 9.397805 0.000000 10.537054 11.157802 2.052849 3.760107 4.212041 5.282643 7.007372 9.410506 8.076435 9.815904 7.557730 8.955474 5.646921 4.405876 3.275844 1.101806 4.501675 10.462684 2.197506 12.228882 7.963153 7.051500 5.741274 9.535864 1.809862 0.000000 2.132185 4.863264 8.175602 6.432647 8.165704 7.682554 4.197031 2.774477 2.849668 4.110994 5.152330 5.100115 4.827221 6.191931 6.819845 9.102871 7.297864 1.107077 9.322623 4.855251 2.326099 6.165894 4.348034 6.088613 8.876277 10.057293 0.000000 2.134155 4.891248 8.173322 6.434016 7.768822 7.719451 4.228169 2.785200 2.867128 4.133406 5.205688 5.149263 4.851337 6.145972 6.802523 9.123601 7.171328 1.107229 9.622835 4.677533 2.323063 6.241319 4.441875 6.148390 8.776058 9.993815 1.810654 0.000000 2.047971 4.808146 9.652081 7.930223 9.283283 8.914455 5.371864 3.332861 3.943495 4.472560 6.124498 5.741865 6.201259 7.562857 8.288067 10.623583 8.543155 1.099868 10.971189 4.254292 3.618351 7.205861 5.832232 6.615134 10.338635 11.532537 1.804511 1.804514 0.000000 11.113880 12.071119 3.442692 4.149260 6.244604 6.726364 7.882467 10.128811 8.757908 10.710649 8.618139 9.996433 6.477107 5.542462 4.210922 2.169944 6.075289 10.835352 1.106028 13.115504 8.461501 8.240666 6.252944 10.668736 2.556441 2.535132 10.200870 10.488374 11.849313 0.000000 10.354030 10.957507 2.718463 4.009288 5.348617 5.335994 6.917675 9.251681 7.954823 9.645777 7.435036 8.795666 5.633709 4.628556 3.627891 2.183182 4.934838 10.286995 1.103628 12.118354 7.858715 6.930478 5.653309 9.360615 3.106426 2.552940 9.663559 10.061743 11.337205 1.790586 0.000000 9.465357 10.519042 2.801813 2.867206 5.623290 5.783028 6.384922 8.523913 7.168371 9.164265 7.212260 8.548443 5.017774 4.313816 3.061337 2.181881 5.136772 9.177702 1.102738 11.534405 6.850102 6.964212 4.701072 9.285565 2.512223 3.110228 8.494526 8.910694 10.182979 1.789545 1.795753 0.000000 2.405515 2.136787 10.463932 9.409341 9.366924 8.472088 5.498971 3.108508 4.503478 2.923395 5.376940 4.265444 6.860977 8.104491 9.293562 11.740964 8.546143 3.605931 12.153598 1.100381 5.047186 6.359641 7.058037 4.616516 11.737414 12.492531 4.254468 4.333602 3.536944 13.181755 12.238115 11.534827 0.000000 2.750633 2.136101 10.077809 9.148461 8.596931 8.027211 5.234547 3.096711 4.384350 2.769697 5.045014 3.962790 6.582528 7.710344 8.949897 11.391808 8.005387 3.965573 12.020869 1.104056 5.000004 5.989535 6.894798 4.286323 11.343134 12.046226 4.849863 4.261002 4.083502 13.048899 12.152072 11.517299 1.800432 0.000000 3.873183 2.045104 11.086692 10.344793 9.575573 8.631832 6.181719 4.125970 5.496550 3.340194 5.677110 4.351486 7.622932 8.709885 10.039758 12.460447 8.855732 5.207007 12.979694 1.100847 6.246931 6.498871 8.038706 4.299001 12.537527 13.097252 5.910029 5.753104 5.226814 14.044252 12.978921 12.480284 1.813534 1.809549 0.000000 8.452865 8.068756 3.549938 5.058003 0.996424 2.374366 4.899308 7.125101 6.208474 6.959796 4.692467 5.831645 4.332444 3.249423 3.892831 4.777758 1.960390 8.959478 5.906326 9.213781 6.669244 3.955337 5.196585 6.081501 5.246466 4.637609 8.953181 8.556328 10.021172 6.788378 5.785620 6.309199 9.815396 8.992691 9.857840 0.000000 C14H16O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.14619999999985 AuxInfo=1/0/N:19,20,18,16,11,12,13,9,7,14,10,8,17,15,5,6,4,2,1,3/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:36OOOO1OO1C3C3C3C3C3C3C3C3C3CC3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s7s8;s2s8;s7;s10s11;s7;s13;s3s4s14;s3;s5s6s14;s1;s16;s2;s9;s11;s13;s12;s16;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7122589 0.1373257 0.1201410 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= 11628 NPrTT= 59808 LenC2= 9591 LenP2D= 30266. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 4.26D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 221 221 221 221 221 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -992.792320212787 -992.898242577956 -0.105922365170 -992.939102800482 -0.040860222526 -992.457592741364 0.481510059118 -993.145709974377 -0.688117233012 -993.171600071851 -0.025890097474 -993.177160121390 -0.005560049539 -993.177579872684 -0.000419751294 -993.177617565495 -0.000037692812 -993.177628805645 -0.000011240150 -993.177620323757 0.000008481888 -993.177619911719 0.000000412037 -993.177620612391 -0.000000700672 -993.177620665382 -0.000000052990 -993.177620700314 -0.000000034932 -993.177620702161 -0.000000001847 -993.177620702394 -0.000000000233 -993.177620702409 -0.000000000015 -993.177620702442 -0.000000000034 -993.177620702 19 9.885982876043e+02 -5.311630615225e+03 1.836009045274e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777720. IVT= 183262 IEndB= 183262 NGot= 939524096 MDV= 574070929 LenX= 574070929 LenY= 574016664 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523500 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371605246. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.17D-14 1.00D-09 XBig12= 1.31D+03 3.05D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.17D-14 1.00D-09 XBig12= 4.28D+02 4.89D+00. 108 vectors produced by pass 2 Test12= 1.17D-14 1.00D-09 XBig12= 1.39D+00 8.43D-02. 108 vectors produced by pass 3 Test12= 1.17D-14 1.00D-09 XBig12= 7.41D-04 1.85D-03. 78 vectors produced by pass 4 Test12= 1.17D-14 1.00D-09 XBig12= 8.98D-08 2.45D-05. 11 vectors produced by pass 5 Test12= 1.17D-14 1.00D-09 XBig12= 8.56D-12 2.34D-07. 3 vectors produced by pass 6 Test12= 1.17D-14 1.00D-09 XBig12= 2.00D-15 3.28D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 524 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 357.817 2.735 177.375 8.037 8.228 102.605 670.073 20.898 356.829 39.503 40.517 176.432 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2447.100S Mon Dec 4 03:01:14 2017 -18.80706 -18.80693 -18.79986 -18.79978 -18.76719 -18.75280 -10.04225 -10.02651 -9.98012 -9.97926 -9.96361 -9.95285 -9.94790 -9.93446 -9.93381 -9.92799 -9.92057 -9.91076 -9.90776 -9.89006 -1.01614 -0.99999 -0.98683 -0.96782 -0.93376 -0.92301 -0.79193 -0.75087 -0.70944 -0.69558 -0.68932 -0.65578 -0.64249 -0.60594 -0.59227 -0.56323 -0.55706 -0.52411 -0.49886 -0.49088 -0.47402 -0.46420 -0.44969 -0.42840 -0.42811 -0.41756 -0.40987 -0.40860 -0.40743 -0.40219 -0.39445 -0.39142 -0.38364 -0.37813 -0.36843 -0.35775 -0.35370 -0.34612 -0.34111 -0.33738 -0.32367 -0.31669 -0.30619 -0.30310 -0.29656 -0.29084 -0.27309 -0.27102 -0.25192 -0.24884 -0.23823 -0.22344 -0.21698 -0.18828 -0.10257 -0.05647 -0.03849 -0.02046 0.01566 0.02667 0.04820 0.04933 0.06333 0.07816 0.08812 0.09881 0.10340 0.10849 0.11500 0.12430 0.14175 0.14943 0.15326 0.15444 0.15672 0.15971 0.16726 0.17115 0.17467 0.17677 0.18904 0.19247 0.19877 0.20142 0.20507 0.21267 0.21695 0.23270 0.23629 0.23938 0.24964 0.25266 0.25592 0.26475 0.26785 0.27122 0.27715 0.28107 0.28951 0.29503 0.30219 0.30418 0.30939 0.31875 0.32085 0.33533 0.34683 0.35603 0.35814 0.37138 0.37536 0.38662 0.38770 0.39691 0.40019 0.40573 0.40993 0.42184 0.43052 0.43646 0.44298 0.45268 0.46020 0.47005 0.47906 0.48888 0.49709 0.50946 0.52639 0.54692 0.56347 0.57080 0.57863 0.60370 0.60862 0.63088 0.64141 0.65999 0.68588 0.70021 0.71132 0.72836 0.74231 0.74637 0.78062 0.79008 0.79621 0.81883 0.82479 0.82565 0.83463 0.86059 0.87035 0.87679 0.88729 0.90467 0.91466 0.92491 0.92959 0.95612 0.96717 0.99030 1.00537 1.02721 1.03380 1.04405 1.05441 1.06686 1.07261 1.07593 1.08662 1.09605 1.10229 1.10720 1.11301 1.13100 1.13984 1.15415 1.20453 1.26039 1.26985 1.29028 1.33469 1.35001 1.42628 1.45044 1.60907 1.67380 1.72513 1.75216 1.76627 1.78777 22.25054 22.44083 22.49200 22.50393 22.51136 22.52767 22.53447 22.57490 22.60856 22.61648 22.65806 22.72384 22.76414 22.78581 41.45231 41.51581 41.54251 41.54711 41.55369 41.56310 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.291755 -0.266554 -0.269817 -0.266376 -0.389503 -0.253280 0.512771 0.222189 -0.536167 0.197562 -0.379055 -0.351993 -0.348291 0.117642 0.192382 -0.258041 0.077965 -0.535616 -0.667008 -0.496660 0.246757 0.298612 0.256137 0.257684 0.233677 0.222685 0.229432 0.226936 0.244810 0.215308 0.229733 0.250202 0.247676 0.223719 0.229860 0.376377 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O O O C C C C C C C C C C C C C C -0.291755 -0.266554 -0.269817 -0.266376 -0.013126 -0.253280 0.512771 0.222189 -0.289410 0.197562 -0.080444 -0.094309 -0.092155 0.117642 0.192382 0.198321 0.077965 0.165561 0.028235 0.204596 0.00000 -7.70947969e-01 8.06616210e-01 6.01415501e-01 3.57817356e+02 2.73518002e+00 1.77374968e+02 8.03738007e+00 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