Gaussian 09 GINC-KIMIK2024 CBGUSER 000077636 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 203.11226099999993 0 1 AuxInfo=1/0/N:15,13,14,9,11,10,12,5,7,6,8,3,4,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:28POC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s4;s3;s4;s5;s6;s7;s8;s9s11;s10s12;s2;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21121.inp" -scrdir="/scratch/" chk=000077636.chk nprocshared=4 mem=7GB #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 000077636 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 31 16 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 30.9737634 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 15 2 3 4 15 5 7 6 8 9 16 10 17 11 18 12 19 13 20 14 21 13 22 14 23 24 25 26 27 28 1.6244 1.8201 1.8361 1.4208 1.3948 1.3949 1.387 1.387 1.3949 1.0875 1.3949 1.0857 1.3948 1.0863 1.3949 1.0869 1.3947 1.0862 1.3947 1.0861 1.3949 1.0862 1.3949 1.0861 1.0862 1.0861 1.0958 1.0943 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 1 5 1 1 6 3 3 9 4 4 10 3 3 11 4 4 12 5 5 13 6 6 14 7 7 13 8 8 14 9 9 11 10 10 12 2 2 2 26 26 27 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 3 4 4 15 5 7 7 6 8 8 9 16 16 10 17 17 11 18 18 12 19 19 13 20 20 14 21 21 13 22 22 14 23 23 11 24 24 12 25 25 26 27 28 27 28 28 99.7222 99.947 100.2614 116.281 119.9875 120.0158 119.9967 119.4107 119.4458 121.1435 120.0061 121.2494 118.7445 119.4312 123.1188 117.4469 119.9981 122.6755 117.3237 119.4253 121.6584 118.9163 119.9954 120.0128 119.9918 119.9925 120.0404 119.9669 119.9981 120.0395 119.9622 119.9949 120.0204 119.9846 120.0056 119.9987 119.9958 120.0125 119.9949 119.9926 111.1228 108.0302 111.2243 108.0207 110.3154 107.9921 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 2 2 4 4 2 2 3 3 1 1 1 1 1 7 7 1 1 5 5 1 1 8 8 1 1 6 6 3 3 16 16 4 4 17 17 3 3 18 18 4 4 19 19 5 5 20 20 6 6 21 21 7 7 22 22 8 8 23 23 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 2 2 3 3 3 3 4 4 4 4 15 15 15 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 15 15 5 7 5 7 6 8 6 8 26 27 28 9 16 9 16 11 18 11 18 10 17 10 17 12 19 12 19 13 20 13 20 14 21 14 21 13 22 13 22 14 23 14 23 11 24 11 24 12 25 12 25 9 24 9 24 10 25 10 25 149.9926 -107.6775 -167.9275 12.0762 90.0017 -89.9945 -11.8869 168.1202 90.0002 -89.9927 -61.7856 179.8862 61.5342 -179.9748 0.0079 0.0214 -179.9958 179.9861 0.5929 -0.0102 -179.4034 -179.986 -0.6286 0.0068 179.3642 179.986 -0.0112 -0.0068 179.996 -0.0225 179.9787 179.9943 -0.0045 -0.0046 179.8411 -179.3982 0.4475 0.0 -179.857 179.4251 -0.4319 0.0046 -179.9891 -179.9981 0.0082 0.0122 179.9694 -179.989 -0.0318 0.0026 179.9585 -179.8432 0.1127 -0.001 -179.9582 179.8561 -0.1011 -0.0026 -179.9585 179.9911 0.0352 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 146 168 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= 7260 NPrTT= 36399 LenC2= 6740 LenP2D= 22127. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 9.59D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00208 0.00372 0.01717 0.01782 0.01887 0.02129 0.02139 0.02157 0.02157 0.02157 0.02158 0.02158 0.02161 0.02163 0.02166 0.02176 0.02182 0.02217 0.02229 0.02285 0.02350 0.09989 0.10655 0.11106 0.13440 0.15251 0.15632 0.15972 0.15992 0.15999 0.16000 0.16000 0.16002 0.16014 0.16051 0.16092 0.16183 0.16298 0.16765 0.19667 0.21356 0.21995 0.22033 0.22067 0.22096 0.23396 0.23727 0.23968 0.24896 0.25631 0.32625 0.34155 0.34217 0.34403 0.35134 0.35186 0.35257 0.35260 0.35263 0.35266 0.35270 0.35296 0.35341 0.35608 0.42233 0.42442 0.42500 0.42819 0.43189 0.46431 0.46469 0.46535 0.46601 0.46686 0.47069 0.47785 0.52859 RFO step: Lambda=-4.23805635D-09. 1 2 0.00110756 0.00000053 0.00000032 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 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 3.40872 3.56264 3.58016 2.77704 2.67925 2.67580 2.67921 2.67678 2.66991 2.07307 2.66849 2.07069 2.67315 2.06758 2.67545 2.07333 2.67410 2.07098 2.67736 2.07109 2.67175 2.07131 2.67090 2.07089 2.07103 2.07129 2.09447 2.08311 2.09432 1.64541 1.74910 1.74105 2.01213 2.08442 2.10751 2.08907 2.12295 2.07028 2.08957 2.09754 2.09910 2.08644 2.09488 2.08414 2.10416 2.09329 2.08070 2.10895 2.09835 2.09123 2.09361 2.09694 2.08906 2.09718 2.09704 2.09182 2.09431 2.10103 2.08674 2.09541 2.09246 2.09321 2.09749 2.08847 2.09643 2.09828 2.09396 2.09460 2.09462 1.95167 1.84197 1.94675 1.91092 1.90573 1.90538 3.00601 -1.51917 2.77102 -0.44195 1.00569 -2.20728 -0.69804 2.41349 0.98080 -2.19085 -0.93856 -3.01493 1.20116 3.07302 -0.08422 0.00204 3.12799 -3.07603 0.08879 -0.00601 -3.12437 3.11742 -0.02017 0.00622 -3.13138 -3.12806 0.01020 -0.01593 3.12232 -0.00035 3.13629 -3.12642 0.01023 0.00588 3.14143 -3.13975 -0.00420 0.00834 -3.13392 3.12631 -0.01594 0.01353 -3.13559 -3.12473 0.00935 0.00262 3.14110 -3.13400 0.00448 -0.00832 3.13677 3.13932 0.00123 -0.00663 3.13809 3.13563 -0.00284 -0.00138 3.13672 -3.13543 0.00267 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00004 0.00013 0.00005 -0.00006 -0.00001 -0.00004 -0.00002 -0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00006 0.00000 -0.00011 0.00006 0.00006 -0.00004 -0.00001 0.00005 -0.00003 0.00004 -0.00001 -0.00002 0.00005 -0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00003 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00002 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00003 0.00002 -0.00002 0.00000 -0.00005 -0.00036 -0.00041 0.00073 0.00083 0.00074 0.00084 -0.00073 -0.00065 -0.00073 -0.00066 -0.00004 -0.00004 -0.00001 0.00013 0.00012 0.00004 0.00003 -0.00011 -0.00016 -0.00002 -0.00006 0.00008 0.00012 0.00000 0.00004 -0.00008 -0.00009 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00003 -0.00002 -0.00001 0.00003 0.00004 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00004 -0.00002 -0.00002 -0.00003 -0.00001 -0.00003 0.00003 0.00001 0.00002 0.00000 0.00001 0.00003 0.00003 0.00004 -0.00002 -0.00004 -0.00001 -0.00002 0.00001 0.00000 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00003 0.00003 -0.00002 -0.00001 0.00002 0.00001 -0.00003 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00001 0.00000 -0.00002 -0.00001 -0.00020 -0.00018 -0.00023 -0.00030 -0.00025 -0.00032 -0.00059 -0.00069 -0.00057 -0.00066 0.00006 0.00004 0.00003 -0.00009 -0.00008 -0.00002 -0.00001 0.00006 0.00010 -0.00001 0.00004 -0.00004 -0.00010 0.00005 -0.00001 0.00008 0.00013 -0.00001 0.00004 0.00000 0.00001 -0.00001 0.00001 -0.00006 -0.00004 0.00000 0.00001 0.00006 0.00001 0.00001 -0.00004 -0.00001 0.00002 -0.00007 -0.00004 0.00005 0.00000 0.00003 -0.00001 0.00004 -0.00001 0.00002 -0.00002 -0.00007 -0.00003 -0.00003 0.00002 0.00000 0.00004 -0.00003 0.00002 -0.00006 0.00009 0.00004 -0.00008 0.00000 -0.00004 0.00001 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00003 0.00001 -0.00004 0.00003 -0.00009 0.00004 0.00004 -0.00002 0.00000 0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00004 -0.00004 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00005 0.00002 -0.00002 -0.00002 -0.00006 -0.00056 -0.00059 0.00050 0.00053 0.00049 0.00052 -0.00132 -0.00134 -0.00130 -0.00132 0.00002 -0.00001 0.00003 0.00004 0.00004 0.00002 0.00001 -0.00005 -0.00005 -0.00002 -0.00003 0.00003 0.00002 0.00005 0.00004 0.00000 0.00004 -0.00002 0.00002 -0.00002 0.00002 -0.00002 0.00002 -0.00005 -0.00004 -0.00004 -0.00002 0.00004 0.00000 0.00004 0.00000 -0.00001 0.00000 -0.00005 -0.00004 0.00003 0.00001 0.00000 -0.00003 0.00002 -0.00003 0.00000 -0.00005 -0.00004 -0.00002 0.00000 0.00002 0.00001 0.00007 0.00000 0.00006 3.40865 3.56273 3.58020 2.77697 2.67924 2.67576 2.67922 2.67675 2.66991 2.07307 2.66848 2.07068 2.67317 2.06757 2.67547 2.07333 2.67411 2.07098 2.67737 2.07109 2.67174 2.07131 2.67089 2.07089 2.07103 2.07129 2.09447 2.08313 2.09433 1.64544 1.74910 1.74100 2.01215 2.08433 2.10755 2.08911 2.12293 2.07028 2.08958 2.09751 2.09912 2.08644 2.09487 2.08418 2.10412 2.09327 2.08072 2.10896 2.09834 2.09122 2.09362 2.09693 2.08908 2.09717 2.09703 2.09185 2.09429 2.10102 2.08676 2.09540 2.09245 2.09322 2.09749 2.08849 2.09642 2.09827 2.09398 2.09459 2.09461 1.95169 1.84202 1.94678 1.91090 1.90571 1.90532 3.00546 -1.51977 2.77152 -0.44142 1.00618 -2.20676 -0.69937 2.41215 0.97950 -2.19217 -0.93854 -3.01494 1.20118 3.07307 -0.08418 0.00206 3.12800 -3.07608 0.08874 -0.00603 -3.12440 3.11746 -0.02016 0.00627 -3.13135 -3.12806 0.01024 -0.01595 3.12234 -0.00038 3.13631 -3.12643 0.01025 0.00583 3.14139 -3.13979 -0.00422 0.00838 -3.13392 3.12636 -0.01594 0.01351 -3.13559 -3.12478 0.00931 0.00266 3.14111 -3.13400 0.00445 -0.00830 3.13673 3.13933 0.00118 -0.00667 3.13807 3.13563 -0.00282 -0.00136 3.13679 -3.13543 0.00272 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.003909 0.001108 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.052379e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 15 2 3 4 15 5 7 6 8 9 16 10 17 11 18 12 19 13 20 14 21 13 22 14 23 24 25 26 27 28 1.8038 1.8853 1.8945 1.4695 1.4178 1.416 1.4178 1.4165 1.4129 1.097 1.4121 1.0958 1.4146 1.0941 1.4158 1.0972 1.4151 1.0959 1.4168 1.096 1.4138 1.0961 1.4134 1.0959 1.0959 1.0961 1.1083 1.1023 1.1083 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 1 5 1 1 6 3 3 9 4 4 10 3 3 11 4 4 12 5 5 13 6 6 14 7 7 13 8 8 14 9 9 11 10 10 12 2 2 2 26 26 27 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 3 4 4 15 5 7 7 6 8 8 9 16 16 10 17 17 11 18 18 12 19 19 13 20 20 14 21 21 13 22 22 14 23 23 11 24 24 12 25 25 26 27 28 27 28 28 94.2751 100.216 99.7546 115.2864 119.4282 120.7511 119.6949 121.6361 118.6184 119.7233 120.1799 120.2697 119.5444 120.0278 119.4124 120.5595 119.9369 119.2155 120.8339 120.2265 119.8185 119.9548 120.1457 119.6941 120.1596 120.1517 119.8522 119.9951 120.3802 119.5616 120.0582 119.8889 119.9321 120.1776 119.6608 120.1166 120.2224 119.975 120.0118 120.0129 111.8224 105.5373 111.5408 109.4875 109.19 109.1705 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 2 2 4 4 2 2 3 3 1 1 1 1 1 7 7 1 1 5 5 1 1 8 8 1 1 6 6 3 3 16 16 4 4 17 17 3 3 18 18 4 4 19 19 5 5 20 20 6 6 21 21 7 7 22 22 8 8 23 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 2 2 3 3 3 3 4 4 4 4 15 15 15 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 15 15 5 7 5 7 6 8 6 8 26 27 28 9 16 9 16 11 18 11 18 10 17 10 17 12 19 12 19 13 20 13 20 14 21 14 21 13 22 13 22 14 23 14 23 11 24 11 24 12 25 12 25 9 24 9 24 10 25 10 172.2319 -87.0423 158.768 -25.3217 57.6218 -126.468 -39.995 138.2827 56.1958 -125.5265 -53.7755 -172.7429 68.8213 176.0711 -4.8252 0.1171 179.2207 -176.2437 5.0876 -0.3443 -179.013 178.6152 -1.1558 0.3561 -179.4149 -179.2244 0.5843 -0.9129 178.8958 -0.0203 179.6962 -179.1305 0.5861 0.337 179.9908 -179.8946 -0.2409 0.4778 -179.5602 179.1246 -0.9134 0.7749 -179.6559 -179.0336 0.5356 0.1504 179.9717 -179.5648 0.2565 -0.4767 179.7236 179.8701 0.0704 -0.3796 179.7992 179.6585 -0.1627 -0.0789 179.7208 -179.6469 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 203.11226099999993 AuxInfo=1/0/N:15,13,14,9,11,10,12,5,7,6,8,3,4,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:28POC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s4;s3;s4;s5;s6;s7;s8;s9s11;s10s12;s2;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.624417 0.000000 1.820090 2.636290 0.000000 1.836076 2.653355 2.806159 0.000000 2.792121 3.949516 1.394808 3.579652 0.000000 2.792168 2.839721 3.569488 1.387026 4.557330 0.000000 2.792608 2.834896 1.394928 3.580015 2.415942 3.864401 0.000000 2.792599 3.953798 3.569810 1.386958 3.864436 2.416061 4.557668 0.000000 4.094558 5.033409 2.416039 4.763816 1.394908 5.566703 2.789784 5.015030 0.000000 4.094567 4.220749 4.755416 2.402271 5.566807 1.394880 5.015095 2.789890 6.472961 0.000000 4.094798 4.215703 2.415995 4.764095 2.789647 5.015260 1.394849 5.566813 2.415964 6.005164 0.000000 4.094806 5.038132 4.755611 2.402139 5.015327 2.789731 5.566819 1.394880 6.005091 2.416061 6.472876 0.000000 4.609788 5.140142 2.789698 5.256873 2.415823 5.760184 2.415994 5.760009 1.394710 6.666003 1.394928 6.665818 0.000000 4.609712 5.145103 5.248773 2.773636 5.760209 2.415771 5.759971 2.415988 6.665900 1.394717 6.665792 1.394934 7.075354 0.000000 2.588660 1.420787 3.918831 3.591789 5.135460 3.726751 4.172160 4.781644 6.280152 5.000598 5.520215 5.829321 6.441192 5.920291 0.000000 2.940656 4.375859 2.168374 3.650163 1.087478 4.843134 3.409738 3.607508 2.141815 5.780802 3.876938 4.793266 3.392715 5.759869 5.406270 0.000000 2.963380 2.399711 3.655983 2.179039 4.856291 1.085714 3.618495 3.416355 5.790305 2.126161 4.799752 3.874638 5.766666 3.381749 3.249349 5.311338 0.000000 2.966610 2.397800 2.182180 3.668532 3.417556 3.620651 1.086263 4.859186 3.875163 4.801266 2.125218 5.792606 3.381579 5.768253 3.658170 4.334502 3.085068 0.000000 2.938334 4.376391 3.638457 2.165082 3.605411 3.408284 4.841034 1.086943 4.791083 3.876693 5.778522 2.143211 5.757585 3.393605 5.140386 3.059833 4.331029 5.311778 0.000000 4.946446 6.023363 3.400383 5.545259 2.154338 6.438066 3.875939 5.573640 1.086155 7.254607 3.400195 6.499665 2.153937 7.281928 7.227032 2.461202 6.759675 4.961240 5.194020 0.000000 4.946687 4.783405 5.537258 3.388193 6.437399 2.154533 5.572985 3.875953 7.253493 1.086066 6.498641 3.400014 7.280767 2.153604 5.483064 6.750030 2.439134 5.199977 4.962741 8.075545 0.000000 4.947184 4.778669 3.400579 5.545353 3.875822 5.573519 2.154587 6.437654 3.399980 6.498899 1.086177 7.253586 2.153836 7.280720 6.024235 4.963093 5.199267 2.437335 6.747987 4.296769 6.836508 0.000000 4.946953 6.028034 5.538253 3.387995 5.574303 3.875850 6.438308 2.154364 6.499880 3.400151 7.254565 1.086119 7.281899 2.154033 6.783494 5.196271 4.960684 6.762034 2.463871 6.838755 4.296649 8.075604 0.000000 5.695990 6.181639 3.875899 6.287775 3.400179 6.733809 3.400296 6.733550 2.154048 7.558883 2.154213 7.558623 1.086202 7.939102 7.474953 4.286229 6.723484 4.271200 6.716401 2.480732 8.118803 2.480427 8.119973 0.000000 5.695831 6.186613 6.280422 3.859755 6.733759 3.400031 6.733428 3.400205 7.558695 2.153947 7.558517 2.154118 7.939015 1.086120 6.922271 6.718560 4.271724 6.724693 4.287485 8.120051 2.480182 8.118557 2.480679 8.741458 0.000000 2.860833 2.083629 4.102469 4.236523 5.165841 4.627550 4.475723 5.298968 6.304450 5.936302 5.752418 6.473336 6.553372 6.744041 1.095796 5.350802 4.246998 4.117357 5.450534 7.185623 6.500244 6.309543 7.354909 7.571532 7.775537 0.000000 3.518416 2.044128 4.606174 4.368794 5.909184 4.200656 4.551953 5.643908 6.937296 5.398814 5.824625 6.584447 6.901362 6.480695 1.094260 6.307584 3.477365 3.815551 6.109743 7.937712 5.684994 6.145230 7.587904 7.881878 7.427442 1.772025 0.000000 2.860407 2.084971 4.479312 3.427646 5.619611 3.534903 4.907771 4.472014 6.864334 4.649013 6.294755 5.395948 7.151201 5.470067 1.095935 5.738199 3.238092 4.444672 4.871545 7.765180 5.144786 6.853950 6.308664 8.212783 6.421350 1.798814 1.771817 0.000000 0.7594152 0.4070491 0.3271417 -9.90229 -9.90167 -9.90125 -9.90028 -9.89991 -9.89951 -9.89886 -9.89812 -9.89727 -9.89634 -6.34423 -4.56370 -4.55921 -4.55306 -0.96524 -0.78667 -0.78130 -0.70308 -0.67970 -0.67750 -0.67598 -0.64263 -0.57375 -0.54818 -0.54385 -0.53997 -0.51054 -0.47070 -0.46298 -0.42242 -0.41331 -0.41082 -0.40083 -0.40039 -0.39778 -0.38502 -0.37324 -0.37100 -0.36195 -0.34021 -0.32586 -0.32351 -0.30515 -0.30067 -0.29098 -0.28460 -0.24654 -0.23444 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22.65587 22.67576 22.69140 22.69655 22.79463 22.82116 41.51922 166.95586 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -76.36316 -18.76678 -9.94060 -9.90366 -9.90243 -9.90229 -9.90167 -9.90125 -9.90028 -9.89991 -9.89951 -9.89886 -9.89812 -9.89727 -9.89634 -6.34423 -4.56370 -4.55921 -4.55306 -0.96524 -0.78667 -0.78130 -0.70308 -0.67970 -0.67750 -0.67598 -0.64263 -0.57375 -0.54818 -0.54385 -0.53997 -0.51054 -0.47070 -0.46298 -0.42242 -0.41331 -0.41082 -0.40083 -0.40039 -0.39778 -0.38502 -0.37324 -0.37100 -0.36195 -0.34021 -0.32586 -0.32351 -0.30515 -0.30067 -0.29098 -0.28460 -0.24654 -0.23444 -0.22881 -0.22415 -0.21837 -0.18688 -0.04491 -0.03809 -0.02991 -0.02720 0.01093 0.06093 0.07149 0.09966 0.10735 0.11584 0.12236 0.13072 0.13611 0.13864 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5PY 5PZ 6PX 6PY 6PZ 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 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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 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 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 0.74242 1.22698 0.95837 1.02191 1.01388 0.80922 1.82899 1.82527 1.83705 0.16605 0.16808 0.16417 0.55171 0.48564 0.64690 0.11470 0.17742 0.47460 1.13216 0.85965 0.91843 0.95805 1.29282 1.01269 1.18997 0.50432 0.23887 0.46378 1.17433 0.81396 0.74203 0.55528 0.87199 0.86338 0.90143 0.06843 0.14338 0.04229 1.17433 0.81393 0.74172 0.55114 0.86526 0.86846 0.90170 0.08911 0.13245 0.03890 1.17436 0.81405 0.75433 0.51554 0.86134 0.85294 0.91680 0.09680 0.09560 0.22714 1.17434 0.81403 0.75425 0.51525 0.85426 0.88270 0.89925 0.06115 0.19316 0.08082 1.17435 0.81403 0.75476 0.52225 0.86347 0.87116 0.89611 0.04347 0.19791 0.09025 1.17435 0.81405 0.75398 0.51354 0.85336 0.86284 0.91938 0.10909 0.07846 0.22771 1.17438 0.81412 0.75704 0.49653 0.86240 0.86067 0.90146 0.10134 0.19366 0.06039 1.17439 0.81409 0.75663 0.50421 0.85267 0.85761 0.91236 0.11745 0.06507 0.17383 1.17439 0.81409 0.75639 0.50440 0.86263 0.84868 0.91199 0.09704 0.08370 0.17076 1.17439 0.81411 0.75739 0.49712 0.85192 0.86989 0.90153 0.11000 0.18771 0.05790 1.17439 0.81413 0.75694 0.51640 0.87430 0.85444 0.89481 0.18539 0.13859 0.03055 1.17439 0.81413 0.75685 0.51499 0.86405 0.86499 0.89522 0.19026 0.13453 0.03104 1.17431 0.81439 0.74959 0.64659 0.94098 0.75891 0.95589 0.16968 0.09386 0.20576 0.52034 0.24410 0.51639 0.21197 0.51639 0.20964 0.52035 0.24171 0.52058 0.24667 0.52108 0.24563 0.52086 0.24644 0.52071 0.24656 0.52065 0.24669 0.52061 0.24633 0.51710 0.25650 0.51735 0.24706 0.51824 0.26309 0.5305 -0.1694 0.2264 0.6011 -90.2417 -85.8417 -90.3460 -2.1907 0.0463 -4.1464 -1.4319 2.9681 -1.5362 -2.1907 0.0463 -4.1464 -6.8390 -0.5403 29.7850 8.9933 44.8577 28.9500 -1.7600 16.8004 -4.5668 1.3633 -2930.6684 -1248.4657 -599.3253 -0.9008 -2.7568 -7.7881 -19.3236 2.8432 -51.8310 -656.8121 -546.6772 -325.6175 -9.4335 1.4444 6.2760 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 0 203.11226099999993 AuxInfo=1/0/N:15,13,14,9,11,10,12,5,7,6,8,3,4,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:28POC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s4;s3;s4;s5;s6;s7;s8;s9s11;s10s12;s2;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.803815 0.000000 1.885269 2.704625 0.000000 1.894542 2.838177 2.890299 0.000000 2.861989 4.034856 1.417798 3.311854 0.000000 2.901235 3.174219 3.340836 1.417779 3.741849 0.000000 2.879078 2.878773 1.415973 4.031678 2.450336 4.188975 0.000000 2.857707 4.044984 4.006173 1.416493 4.121052 2.451122 5.283784 0.000000 4.185512 5.114955 2.453638 4.628744 1.412855 4.813752 2.829525 5.450996 0.000000 4.214527 4.512604 4.645493 2.451094 4.791106 1.412102 5.514710 2.826756 5.752654 0.000000 4.196890 4.263386 2.450542 5.165785 2.824273 5.165409 1.414569 6.373097 2.445704 6.363681 0.000000 4.189531 5.169078 5.145399 2.455622 5.090115 2.832258 6.387217 1.415789 6.291368 2.450694 7.376929 0.000000 4.719406 5.211048 2.836258 5.416344 2.450854 5.437352 2.454145 6.449149 1.415073 6.474908 1.413830 7.342045 0.000000 4.727174 5.358563 5.407335 2.833242 5.375489 2.451770 6.483945 2.448758 6.424469 1.416796 7.372867 1.413378 7.353527 0.000000 2.770896 1.469549 4.106803 3.556056 5.394529 3.952864 4.296379 4.470457 6.545592 5.091525 5.676190 5.512444 6.667756 5.774772 0.000000 2.981014 4.460295 2.186693 3.027917 1.097022 3.651887 3.447021 3.480784 2.174432 4.512703 3.921189 4.371613 3.441362 4.820417 5.680442 0.000000 3.022338 2.808910 3.081924 2.176386 3.696794 1.095760 3.579235 3.440736 4.593682 2.183608 4.496080 3.927990 4.941882 3.448208 3.762670 3.921363 0.000000 2.990977 2.365051 2.171271 4.290179 3.437382 4.415009 1.094114 5.599018 3.923488 5.782627 2.187383 6.733118 3.449621 6.810007 3.636851 4.345760 3.707406 0.000000 2.956339 4.366727 4.271444 2.180777 4.364422 3.444990 5.593518 1.097159 5.728764 3.923837 6.710752 2.181614 6.773016 3.442741 4.679372 3.647178 4.345405 5.902847 0.000000 5.036059 6.112026 3.444245 5.260607 2.175136 5.439939 3.925422 5.885649 1.095914 6.193249 3.440851 6.582224 2.182139 6.722186 7.519966 2.496697 5.344709 5.019342 6.135706 0.000000 5.077318 5.119006 5.294284 3.443458 5.438930 2.176212 5.973403 3.922727 6.222646 1.095973 6.690189 3.443492 6.809539 2.181973 5.701529 5.279763 2.514772 6.208525 5.019792 6.642343 0.000000 5.053769 4.813124 3.440988 6.086300 3.920349 5.987591 2.175389 7.351640 3.440533 7.179427 1.096090 8.350636 2.180078 8.275363 6.137503 5.017248 5.196600 2.516208 7.706134 4.349318 7.408194 0.000000 5.037488 6.119334 6.057793 3.447293 5.900784 3.928121 7.354402 2.180301 7.087859 3.445168 8.333749 1.095867 8.223730 2.180766 6.354475 5.064490 5.023845 7.721683 2.510443 7.276765 4.350759 9.334974 0.000000 5.815093 6.255347 3.932198 6.461636 3.443962 6.401743 3.447366 7.467918 2.181700 7.354626 2.181715 8.295329 1.095940 8.244789 7.709021 4.345314 5.873215 4.357177 7.801255 2.515575 7.600027 2.514491 9.159171 0.000000 5.823201 6.404135 6.451134 3.929320 6.334536 3.444062 7.504134 3.442555 7.296626 2.182241 8.327835 2.179176 8.241907 1.096080 6.757955 5.742526 4.353935 7.841796 4.348853 7.499944 2.512937 9.215690 2.512505 9.077501 0.000000 2.961199 2.144511 4.448059 4.056429 5.706281 4.742253 4.694660 4.765152 6.892356 5.893736 6.083614 5.921802 7.055815 6.408880 1.108344 5.937157 4.674052 4.051769 4.716791 7.850564 6.609100 6.556072 6.649009 8.104666 7.410438 0.000000 3.694929 2.059751 4.732188 4.458693 6.088596 4.600514 4.615538 5.466722 7.111393 5.695768 5.901411 6.424987 7.035867 6.522989 1.102337 6.505191 4.198370 3.766480 5.752430 8.134649 6.140898 6.179636 7.303625 8.017847 7.458627 1.805197 0.000000 3.084523 2.140979 4.594383 3.269767 5.740946 3.591032 5.000704 3.988961 6.971816 4.508323 6.376656 4.842108 7.247210 5.063971 1.108266 5.859009 3.615144 4.475906 4.290321 7.873427 5.129939 6.919669 5.640153 8.304679 5.978588 1.806709 1.801598 0.000000 0.7757830 0.3824607 0.3020316 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= 179 179 179 179 179 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 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 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 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= 7260 NPrTT= 36399 LenC2= 6669 LenP2D= 21885. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.04D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 182 182 182 182 182 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -918.456367001860 -918.537691398954 -0.081324397095 -918.726463200597 -0.188771801642 -918.733541919056 -0.007078718459 -918.747073996654 -0.013532077598 -918.747616112335 -0.000542115681 -918.747693003949 -0.000076891613 -918.747698186504 -0.000005182555 -918.747921754014 -0.000223567510 -918.747922122001 -0.000000367987 -918.747922094022 0.000000027979 -918.747922483059 -0.000000389036 -918.747922490248 -0.000000007190 -918.747922490900 -0.000000000651 -918.747922491031 -0.000000000132 -918.747922491032 0.000000000000 -918.747922491034 -0.000000000002 -918.747922491 17 9.159354451568e+02 -4.233668658695e+03 1.359996922009e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 939524096 MDV= 794553005 LenX= 794553005 LenY= 794518708 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.08709367e-01 -6.66341691e-02 8.90677041e-02 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 15 8 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 -0.000402594 0.041962641 -0.076666409 -0.008084675 -0.040418940 0.059827096 0.000763998 -0.002604262 0.005500294 -0.011242048 -0.008059323 -0.001510556 0.001236933 0.004878360 -0.010299107 0.007845712 -0.003404631 0.018376908 -0.003073261 -0.005004605 0.014501806 0.003164454 0.009846730 -0.010904034 -0.004262868 0.008646385 -0.005467804 0.005725500 -0.000624008 0.008536588 -0.004980754 -0.000768141 0.007214955 0.004370951 0.010073888 -0.006226709 -0.011089076 0.007129690 0.004885052 0.010423462 0.007921316 0.004711438 0.005678935 -0.022848779 0.001363736 0.003461401 -0.000713333 -0.006127863 -0.006521989 -0.006703090 -0.001556335 0.006138206 -0.006198443 -0.001987134 -0.003649397 -0.001049985 -0.006234703 -0.002478693 0.004664006 -0.003932260 0.002513325 -0.001272076 0.006270697 -0.002244548 -0.001582376 0.006079434 0.002418165 0.005024387 -0.003801280 -0.005515117 0.003546649 0.002143536 0.005270600 0.003897340 0.002202493 -0.001859343 -0.002962046 -0.007621437 -0.000744826 -0.002245917 0.005478314 0.007137547 -0.001131437 -0.004756714 0.076666409 0.013932018 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -918.773080340843 -918.773202980820 -0.000122639976 -918.773195574316 0.000007406503 -918.773204674002 -0.000009099686 -918.773217115843 -0.000012441840 -918.773217332163 -0.000000216320 -918.773217341426 -0.000000009263 -918.773217456909 -0.000000115484 -918.773217467238 -0.000000010328 -918.773217467521 -0.000000000284 -918.773217467558 -0.000000000037 -918.773217467554 0.000000000004 -918.773217468 12 9.146634009446e+02 -4.182123873000e+03 1.335064402230e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 939524096 MDV= 794553005 LenX= 794553005 LenY= 794518708 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -76.373710 -18.762946 -9.934962 -9.914890 -9.914400 -9.913544 -9.912540 -9.912358 -9.911231 -9.909991 -9.906718 -9.905371 -9.904497 -9.903898 -9.900921 -6.348905 -4.568265 -4.564750 -4.558920 -0.906385 -0.779708 -0.771850 -0.692922 -0.678919 -0.672136 -0.671170 -0.619895 -0.571517 -0.548401 -0.541625 -0.536606 -0.505720 -0.465096 -0.451610 -0.415148 -0.405332 -0.403408 -0.396432 -0.390349 -0.388131 -0.378575 -0.373879 -0.366582 -0.354964 -0.335607 -0.326897 -0.320981 -0.305672 -0.299724 -0.288393 -0.276769 -0.241720 -0.234966 -0.231844 -0.222644 -0.218208 -0.192539 -0.062383 -0.045171 -0.039711 -0.035082 -0.008260 0.037807 0.064026 0.092627 0.094916 0.102634 0.114515 0.117740 0.129136 0.132716 0.134799 0.139604 0.144020 0.150323 0.155860 0.158098 0.170469 0.182707 0.188381 0.208671 0.215798 0.229919 0.231503 0.243681 0.253961 0.257378 0.265134 0.265820 0.272763 0.279755 0.292414 0.296874 0.319578 0.327280 0.334299 0.340910 0.344732 0.349734 0.356395 0.358402 0.365184 0.368864 0.375077 0.382677 0.390376 0.396343 0.411818 0.415018 0.420559 0.421488 0.428750 0.434456 0.437561 0.445329 0.455725 0.461928 0.476087 0.482214 0.496032 0.524369 0.541858 0.565783 0.593688 0.601810 0.610379 0.617134 0.617635 0.623902 0.661146 0.668243 0.693759 0.718372 0.740783 0.754536 0.782936 0.810407 0.819627 0.878807 0.906296 0.910429 0.920562 0.923928 0.947652 0.956600 0.991218 0.996707 1.010267 1.019491 1.024706 1.043998 1.067161 1.077084 1.113213 1.128838 1.153057 1.165430 1.187672 1.245737 1.274458 1.311382 1.358925 1.483592 1.487773 1.609914 4.703702 4.791465 4.806887 6.502386 22.301693 22.318683 22.498268 22.536286 22.543978 22.555541 22.560094 22.640982 22.645849 22.666479 22.679141 22.770152 22.779820 41.494425 166.906875 106.130820 29.119338 15.959782 15.955135 15.955294 15.956273 15.956175 15.955117 15.955959 15.955242 15.955342 15.956083 15.956212 15.956134 15.955145 15.600721 14.663214 14.667074 14.676581 2.563349 1.492998 1.494172 1.617950 1.610191 1.631139 1.620618 1.667001 1.689745 1.461605 1.475867 1.510967 1.528620 1.000182 1.203300 1.471039 1.353600 1.357180 1.337495 1.237940 1.145556 1.268205 1.336570 1.355343 1.417998 1.133285 1.189668 1.109515 1.359097 1.372180 1.518220 1.721343 1.655861 1.436380 1.146894 1.150905 1.513220 1.890862 1.584811 1.374831 1.411993 1.427408 1.878572 1.623731 1.933507 1.579739 1.815175 1.529080 1.233080 1.396549 1.160349 1.389307 1.165997 1.330289 1.196842 1.326674 1.287211 1.359882 1.284096 1.217343 1.305932 0.920075 1.017445 1.096348 1.149479 1.158241 1.283210 1.290145 1.347335 1.312863 1.379842 1.347484 1.293231 1.608366 1.380929 1.623667 1.521235 1.408875 1.581965 1.751049 1.843262 1.600756 1.815809 1.551261 1.512377 1.509644 1.664040 1.527666 1.601597 1.749408 1.989312 1.781596 2.171723 2.050038 2.098586 2.160358 1.868046 2.354700 1.862086 1.827969 2.145694 2.092900 2.085657 2.244323 2.286387 2.280624 2.228095 2.613367 2.130089 3.347435 2.003506 1.829247 2.405553 2.873873 2.709408 2.561290 2.542715 2.730804 2.714940 2.865661 2.923110 2.883473 2.983522 2.951222 2.971424 2.961822 2.992599 3.051786 2.898303 3.042746 2.949641 2.965137 2.548860 2.659086 2.643747 2.646795 2.696521 2.679532 2.616403 2.657178 2.710408 2.721763 2.728017 2.899878 2.912542 5.077450 11.480827 11.479473 11.476074 25.566839 57.408830 57.406379 57.391348 57.406455 57.406583 57.407211 57.406340 57.392990 57.392815 57.395524 57.396727 57.381121 57.381759 105.849345 431.638460 9.146634009447D+02 PT3539.500S 2017-06-17T23:44:18.000+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 P O 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 0.786625 -0.570730 -0.176506 -0.177003 -0.308892 -0.229219 -0.227748 -0.306773 -0.222002 -0.228306 -0.224056 -0.221977 -0.239941 -0.240456 -0.509962 0.235555 0.271639 0.273973 0.237936 0.232751 0.233283 0.232702 0.232736 0.232653 0.233061 0.226400 0.235587 0.218670 0.00000 -9.91354 -9.91254 -9.91236 -9.91123 -9.90999 -9.90672 -9.90537 -9.90450 -9.90390 -9.90092 -6.34890 -4.56826 -4.56475 -4.55892 -0.90638 -0.77971 -0.77185 -0.69292 -0.67892 -0.67214 -0.67117 -0.61990 -0.57152 -0.54840 -0.54162 -0.53661 -0.50572 -0.46510 -0.45161 -0.41515 -0.40533 -0.40341 -0.39643 -0.39035 -0.38813 -0.37858 -0.37388 -0.36658 -0.35496 -0.33561 -0.32690 -0.32098 -0.30567 -0.29972 -0.28839 -0.27677 -0.24172 -0.23497 -0.23184 -0.22264 -0.21821 -0.19254 -0.06238 -0.04517 -0.03971 -0.03508 -0.00826 0.03781 0.06403 0.09263 0.09492 0.10263 0.11452 0.11774 0.12914 0.13272 0.13480 0.13960 0.14402 0.15032 0.15586 0.15810 0.17047 0.18271 0.18838 0.20867 0.21580 0.22992 0.23150 0.24368 0.25396 0.25738 0.26513 0.26582 0.27276 0.27976 0.29241 0.29687 0.31958 0.32728 0.33430 0.34091 0.34473 0.34973 0.35639 0.35840 0.36518 0.36886 0.37508 0.38268 0.39038 0.39634 0.41182 0.41502 0.42056 0.42149 0.42875 0.43446 0.43756 0.44533 0.45572 0.46193 0.47609 0.48221 0.49603 0.52437 0.54186 0.56578 0.59369 0.60181 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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 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 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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 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 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 0.74254 1.22680 0.96088 1.02039 1.02773 0.84720 1.82744 1.82339 1.83409 0.16654 0.16842 0.16498 0.52905 0.46296 0.60530 0.16322 0.19524 0.49251 1.13247 0.85938 0.94237 0.95468 1.20081 1.02567 1.15320 0.45532 0.31335 0.48132 1.17443 0.81402 0.74220 0.58542 0.86769 0.90437 0.81326 0.12448 -0.00460 0.16314 1.17444 0.81398 0.74048 0.59252 0.85987 0.80757 0.91176 0.10955 0.19977 0.02029 1.17440 0.81408 0.75429 0.52741 0.88042 0.90492 0.82113 0.11091 0.03197 0.23966 1.17443 0.81404 0.75833 0.52441 0.87369 0.79733 0.92670 0.08355 0.14885 0.08576 1.17440 0.81407 0.75504 0.54983 0.85427 0.95039 0.80127 -0.00301 0.23609 0.14994 1.17443 0.81406 0.75534 0.54307 0.85469 0.80258 0.94151 0.05453 0.15296 0.22206 1.17442 0.81415 0.75645 0.51518 0.86297 0.92832 0.80991 0.04759 0.15929 0.15168 1.17443 0.81414 0.75662 0.52038 0.86081 0.80224 0.93775 0.05426 0.16010 0.14114 1.17443 0.81414 0.75569 0.52058 0.87303 0.90983 0.81768 0.13516 -0.00070 0.21803 1.17442 0.81416 0.75639 0.51523 0.86892 0.80854 0.92417 0.13154 0.18787 0.03299 1.17443 0.81417 0.75613 0.53138 0.87977 0.90878 0.81171 0.15975 0.02151 0.17887 1.17444 0.81416 0.75751 0.53324 0.87596 0.80674 0.91359 0.16456 0.20841 -0.01912 1.17438 0.81444 0.74819 0.66015 0.87080 0.79711 0.95599 0.15033 0.12195 0.20174 0.51586 0.24494 0.51256 0.22166 0.51117 0.20852 0.51519 0.23850 0.51596 0.25694 0.51545 0.25419 0.51593 0.25752 0.51560 0.25510 0.51594 0.25664 0.51566 0.25447 0.51225 0.27230 0.51306 0.25319 0.51277 0.26793 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 P O 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 0.741305 -0.518564 -0.184402 -0.230234 -0.259196 -0.187088 -0.282284 -0.315233 -0.219982 -0.221875 -0.217860 -0.214223 -0.236490 -0.229483 -0.495081 0.239195 0.265778 0.280310 0.246309 0.227101 0.230360 0.226551 0.229295 0.227420 0.229869 0.215447 0.233752 0.219305 0.00000 5.32471482e-01 1.80287596e-01 5.22045311e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3534 0.4582 0.1327 1.4350 -87.2106 -87.1738 -92.7497 -0.2328 -4.2923 -0.9223 1.8341 1.8709 -3.7050 -0.2328 -4.2923 -0.9223 11.1506 8.0849 29.2318 6.0324 38.1772 29.9284 16.8663 15.5627 5.4489 3.0554 -3089.9766 -1298.3244 -567.0955 33.6257 55.1522 -99.8123 -49.7842 159.8206 -59.9613 -703.4637 -592.7980 -336.0136 -16.2136 48.3788 12.4485 0 -918.7732175 7.93E-9 6.825E-6 1.3635859,1.3910003,-2.7545862,-0.1730577,-3.1911966,-0.6857338 C01 [X(C13H13O1P1)] 0.5324715 0.1802876 0.0522045 @ 0.000004290 -0.000011397 0.000003120 0.000016462 -0.000002921 -0.000006227 -0.000017262 0.000004456 0.000013172 0.000008520 0.000010725 -0.000017213 0.000002773 -0.000001533 -0.000001453 -0.000005406 0.000000651 0.000001294 0.000017217 -0.000005395 -0.000014379 -0.000009885 -0.000009737 0.000006771 0.000003427 0.000001253 0.000001271 -0.000009573 -0.000003610 0.000007034 -0.000005341 0.000002207 0.000008800 0.000004547 0.000008636 0.000002475 -0.000001982 -0.000008162 0.000001405 0.000002709 -0.000000972 -0.000009221 -0.000021795 0.000018230 -0.000005733 -0.000001902 0.000000025 0.000003159 0.000005144 -0.000000171 0.000001731 -0.000001788 -0.000000688 0.000003138 -0.000001385 0.000002557 -0.000000998 -0.000002911 -0.000001606 0.000003464 0.000002689 0.000002209 -0.000001892 0.000001012 -0.000002096 0.000001730 -0.000001771 0.000001582 -0.000000893 -0.000000411 -0.000001960 0.000003265 -0.000001584 0.000003660 -0.000000560 0.000001424 -0.000000479 -0.000001299 0.000007710 -0.000003046 0.000000162 0.000005074 -0.000002418 -0.000002122 203.11226099999993 AuxInfo=1/0/N:15,13,14,9,11,10,12,5,7,6,8,3,4,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:28POC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s4;s3;s4;s5;s6;s7;s8;s9s11;s10s12;s2;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000077636 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C13H13OP)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 203.11226099999993 0 1 AuxInfo=1/0/N:15,13,14,9,11,10,12,5,7,6,8,3,4,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:28POC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s4;s3;s4;s5;s6;s7;s8;s9s11;s10s12;s2;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22078.inp" -scrdir="/scratch/" chk=000077636-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 000077636 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 31 16 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 30.9737634 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 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 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 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| 0.000094 0.000030 0.057625 0.021251 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.898838e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1013.6228864414 184 424 184 57 57 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 0 203.11226099999993 AuxInfo=1/0/N:15,13,14,9,11,10,12,5,7,6,8,3,4,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:28POC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s4;s3;s4;s5;s6;s7;s8;s9s11;s10s12;s2;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.803815 0.000000 1.885270 2.704625 0.000000 1.894542 2.838177 2.890300 0.000000 2.861990 4.034856 1.417798 3.311854 0.000000 2.901235 3.174219 3.340837 1.417779 3.741849 0.000000 2.879078 2.878773 1.415972 4.031678 2.450336 4.188974 0.000000 2.857706 4.044983 4.006173 1.416492 4.121052 2.451122 5.283783 0.000000 4.185512 5.114955 2.453638 4.628744 1.412856 4.813751 2.829524 5.450995 0.000000 4.214527 4.512603 4.645493 2.451093 4.791106 1.412102 5.514709 2.826756 5.752653 0.000000 4.196889 4.263386 2.450541 5.165785 2.824273 5.165408 1.414568 6.373096 2.445704 6.363680 0.000000 4.189531 5.169077 5.145400 2.455622 5.090115 2.832258 6.387217 1.415790 6.291368 2.450694 7.376929 0.000000 4.719405 5.211048 2.836257 5.416343 2.450854 5.437351 2.454144 6.449148 1.415073 6.474907 1.413830 7.342045 0.000000 4.727174 5.358563 5.407336 2.833242 5.375489 2.451770 6.483945 2.448759 6.424468 1.416796 7.372866 1.413378 7.353526 0.000000 2.770896 1.469549 4.106803 3.556055 5.394529 3.952864 4.296379 4.470456 6.545592 5.091524 5.676190 5.512444 6.667756 5.774771 0.000000 2.981014 4.460295 2.186693 3.027918 1.097022 3.651887 3.447021 3.480784 2.174432 4.512702 3.921188 4.371613 3.441361 4.820417 5.680442 0.000000 3.022338 2.808910 3.081924 2.176386 3.696794 1.095760 3.579235 3.440735 4.593682 2.183608 4.496079 3.927990 4.941882 3.448208 3.762670 3.921363 0.000000 2.990978 2.365052 2.171271 4.290179 3.437383 4.415009 1.094115 5.599018 3.923489 5.782627 2.187383 6.733119 3.449621 6.810008 3.636851 4.345761 3.707406 0.000000 2.956338 4.366726 4.271444 2.180778 4.364421 3.444991 5.593517 1.097159 5.728764 3.923837 6.710751 2.181614 6.773015 3.442741 4.679371 3.647177 4.345405 5.902847 0.000000 5.036059 6.112026 3.444244 5.260608 2.175136 5.439939 3.925421 5.885649 1.095914 6.193249 3.440851 6.582224 2.182139 6.722186 7.519966 2.496697 5.344710 5.019343 6.135706 0.000000 5.077318 5.119006 5.294285 3.443458 5.438930 2.176212 5.973403 3.922727 6.222645 1.095973 6.690189 3.443492 6.809539 2.181973 5.701529 5.279762 2.514772 6.208525 5.019792 6.642343 0.000000 5.053770 4.813125 3.440988 6.086301 3.920350 5.987591 2.175390 7.351640 3.440534 7.179427 1.096091 8.350636 2.180078 8.275363 6.137503 5.017249 5.196600 2.516208 7.706134 4.349318 7.408194 0.000000 5.037487 6.119333 6.057793 3.447292 5.900783 3.928121 7.354401 2.180301 7.087859 3.445167 8.333748 1.095866 8.223729 2.180766 6.354474 5.064489 5.023844 7.721683 2.510443 7.276765 4.350759 9.334974 0.000000 5.815093 6.255348 3.932198 6.461636 3.443963 6.401742 3.447366 7.467918 2.181700 7.354626 2.181715 8.295329 1.095941 8.244789 7.709021 4.345315 5.873215 4.357177 7.801255 2.515574 7.600027 2.514491 9.159171 0.000000 5.823201 6.404134 6.451135 3.929319 6.334536 3.444061 7.504133 3.442556 7.296625 2.182241 8.327834 2.179175 8.241907 1.096080 6.757955 5.742525 4.353935 7.841796 4.348853 7.499944 2.512937 9.215690 2.512505 9.077500 0.000000 2.961199 2.144510 4.448059 4.056429 5.706281 4.742253 4.694660 4.765151 6.892355 5.893736 6.083614 5.921802 7.055815 6.408880 1.108344 5.937157 4.674052 4.051768 4.716791 7.850563 6.609100 6.556072 6.649008 8.104666 7.410438 0.000000 3.694930 2.059751 4.732189 4.458693 6.088597 4.600515 4.615538 5.466722 7.111393 5.695768 5.901411 6.424988 7.035867 6.522990 1.102337 6.505192 4.198370 3.766479 5.752430 8.134649 6.140898 6.179637 7.303625 8.017847 7.458627 1.805197 0.000000 3.084523 2.140979 4.594384 3.269766 5.740946 3.591032 5.000704 3.988961 6.971816 4.508323 6.376655 4.842108 7.247210 5.063971 1.108266 5.859009 3.615144 4.475907 4.290321 7.873428 5.129939 6.919670 5.640152 8.304679 5.978588 1.806709 1.801598 0.000000 C13H13OP 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 0 203.11226099999993 AuxInfo=1/0/N:15,13,14,9,11,10,12,5,7,6,8,3,4,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:28POC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s4;s3;s4;s5;s6;s7;s8;s9s11;s10s12;s2;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7757830 0.3824608 0.3020316 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= 7260 NPrTT= 36399 LenC2= 6669 LenP2D= 21885. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.04D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 182 182 182 182 182 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -918.492324224018 -918.516319017580 -0.023994793562 -918.706507996848 -0.190188979268 -918.709622369585 -0.003114372736 -918.772034492554 -0.062412122969 -918.772781808709 -0.000747316156 -918.773183927746 -0.000402119037 -918.773240974960 -0.000057047214 -918.773244271280 -0.000003296320 -918.773252067307 -0.000007796027 -918.773252175514 -0.000000108206 -918.773252261673 -0.000000086159 -918.773252352442 -0.000000090770 -918.773252364904 -0.000000012462 -918.773252365101 -0.000000000196 -918.773252365217 -0.000000000117 -918.773252365213 0.000000000004 -918.773252365 17 9.146633889593e+02 -4.182124052746e+03 1.335064524980e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137116. IVT= 122686 IEndB= 122686 NGot= 939524096 MDV= 794552701 LenX= 794552701 LenY= 794518404 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= 17020 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= 939523628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148022773. 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= 17020 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= 8.32D-15 1.15D-09 XBig12= 3.55D+02 7.21D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.32D-15 1.15D-09 XBig12= 6.42D+01 1.41D+00. 84 vectors produced by pass 2 Test12= 8.32D-15 1.15D-09 XBig12= 5.77D-01 6.63D-02. 84 vectors produced by pass 3 Test12= 8.32D-15 1.15D-09 XBig12= 1.65D-04 8.86D-04. 60 vectors produced by pass 4 Test12= 8.32D-15 1.15D-09 XBig12= 2.72D-08 1.66D-05. 9 vectors produced by pass 5 Test12= 8.32D-15 1.15D-09 XBig12= 5.11D-12 1.66D-07. 3 vectors produced by pass 6 Test12= 8.32D-15 1.15D-09 XBig12= 1.10D-15 3.05D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 408 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 203.112 8.160 157.432 16.685 4.068 126.134 343.111 31.149 295.384 55.545 18.399 264.559 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1480.500S 2017-06-17T23:50:36.000+02:00 -76.37371 -18.76294 -9.93496 -9.91488 -9.91439 -9.91354 -9.91253 -9.91237 -9.91123 -9.90999 -9.90672 -9.90537 -9.90450 -9.90390 -9.90092 -6.34890 -4.56827 -4.56475 -4.55892 -0.90638 -0.77971 -0.77186 -0.69292 -0.67892 -0.67213 -0.67117 -0.61989 -0.57152 -0.54840 -0.54163 -0.53660 -0.50572 -0.46510 -0.45161 -0.41515 -0.40533 -0.40341 -0.39643 -0.39035 -0.38813 -0.37857 -0.37388 -0.36658 -0.35496 -0.33560 -0.32689 -0.32098 -0.30567 -0.29972 -0.28839 -0.27677 -0.24172 -0.23496 -0.23185 -0.22265 -0.21821 -0.19254 -0.06238 -0.04517 -0.03972 -0.03508 -0.00827 0.03781 0.06403 0.09262 0.09492 0.10264 0.11451 0.11774 0.12914 0.13272 0.13479 0.13960 0.14402 0.15032 0.15586 0.15810 0.17047 0.18272 0.18838 0.20865 0.21578 0.22992 0.23150 0.24371 0.25395 0.25739 0.26514 0.26583 0.27277 0.27976 0.29246 0.29688 0.31959 0.32728 0.33428 0.34089 0.34472 0.34973 0.35640 0.35840 0.36520 0.36885 0.37507 0.38269 0.39039 0.39634 0.41180 0.41501 0.42055 0.42150 0.42872 0.43447 0.43755 0.44534 0.45572 0.46194 0.47610 0.48222 0.49602 0.52437 0.54189 0.56580 0.59367 0.60182 0.61040 0.61715 0.61764 0.62391 0.66106 0.66818 0.69378 0.71838 0.74080 0.75455 0.78295 0.81041 0.81966 0.87882 0.90631 0.91044 0.92057 0.92393 0.94766 0.95660 0.99122 0.99674 1.01027 1.01948 1.02468 1.04397 1.06716 1.07706 1.11325 1.12885 1.15305 1.16543 1.18767 1.24573 1.27446 1.31137 1.35892 1.48358 1.48779 1.60992 4.70367 4.79145 4.80689 6.50237 22.30170 22.31868 22.49827 22.53629 22.54398 22.55554 22.56009 22.64099 22.64584 22.66648 22.67914 22.77016 22.77982 41.49443 166.90687 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 P O 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 0.741202 -0.518496 -0.184415 -0.230075 -0.259240 -0.187289 -0.282241 -0.315289 -0.219946 -0.221903 -0.217847 -0.214169 -0.236502 -0.229536 -0.495135 0.239172 0.265873 0.280347 0.246326 0.227078 0.230366 0.226567 0.229282 0.227445 0.229910 0.215455 0.233762 0.219296 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 P O C C C C C C C C C C C C C 0.741202 -0.518496 -0.184415 -0.230075 -0.020068 0.078584 -0.001894 -0.068963 0.007133 0.008464 0.008721 0.015113 -0.009057 0.000374 0.173378 0.00000 -5.27753089e-01 -1.73577708e-01 1.01433264e-01 2.03112114e+02 8.15974262e+00 1.57431671e+02 1.66852644e+01 4.06833611e+00 1.26134331e+02 -3.0907 -0.0007 0.0011 0.0012 8.4461 11.5068 19.6093 26.0556 47.4200 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 18.9759 25.9964 47.3870 57.2372 109.3652 125.6142 161.2960 177.5419 219.4404 247.7406 292.2078 313.7739 393.8694 395.4807 405.8239 423.6317 471.4704 519.0228 595.4639 612.0471 616.9262 672.2550 677.1113 700.7189 702.3959 749.9978 758.5444 856.0118 857.6919 926.3965 928.1851 979.5359 980.5453 984.2357 986.2062 989.7547 997.7923 1000.0706 1016.9518 1020.3577 1072.5531 1076.4464 1078.4697 1084.0371 1114.9033 1133.8237 1172.0786 1172.2268 1186.4608 1190.4895 1305.5255 1310.1706 1373.5623 1376.2061 1421.7440 1423.4617 1428.6302 1458.6953 1461.7958 1465.2115 1474.3696 1582.0618 1584.1087 1591.1939 1595.4275 2948.5093 3034.1076 3094.0012 3117.3263 3117.7684 3125.7785 3126.6275 3137.8070 3140.1596 3149.2186 3156.6989 3162.6274 3167.7860 3.8685 3.8112 4.3825 3.5058 3.6313 1.6045 2.3604 3.6134 4.0255 5.0589 4.8486 5.7536 2.8830 2.8651 6.1359 8.2840 3.7607 4.1401 8.8929 6.4774 6.9908 6.6461 6.8308 2.0559 1.8595 1.5681 1.7403 1.2479 1.2453 1.3719 1.3676 1.4495 1.3995 5.8126 5.9353 8.4997 1.3191 1.3237 3.2914 3.1567 1.8704 1.7433 1.9503 2.5664 1.2544 1.3262 1.0537 1.0552 1.1206 1.1236 1.3351 1.3279 7.4218 8.6163 2.0947 2.1031 1.1305 1.0650 2.0315 2.0087 1.0537 5.9462 6.0344 5.8817 5.8668 1.0314 1.1040 1.1001 1.0861 1.0863 1.0869 1.0874 1.0915 1.0932 1.0961 1.0967 1.1016 1.0985 0.0008 0.0015 0.0058 0.0068 0.0256 0.0149 0.0362 0.0671 0.1142 0.1829 0.2439 0.3338 0.2635 0.2640 0.5954 0.8759 0.4925 0.6571 1.8578 1.4296 1.5676 1.7697 1.8452 0.5948 0.5405 0.5197 0.5900 0.5388 0.5398 0.6937 0.6942 0.8194 0.7928 3.3176 3.4011 4.9058 0.7738 0.7800 2.0056 1.9364 1.2677 1.1902 1.3365 1.7769 0.9186 1.0045 0.8529 0.8543 0.9294 0.9383 1.3407 1.3430 8.2501 9.6148 2.4947 2.5108 1.3595 1.3352 2.5576 2.5408 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