Gaussian 09 GINC-KIMIK2022 CBGUSER 000231598 EM64L-G09RevD.01 21-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 140.0951 0 1 AuxInfo=1/0/N:7,8,9,10,11,4,5,6,3,1,2/E:(2,3,4,5)(7,8)(10,11)/rA:31OOCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s1;s2;s4;s5;s5;s6;s6;s3;s4;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30507.inp" -scrdir="/scratch/" chk=000231598.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 000231598 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 16 16 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 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 3 5 3 6 4 12 7 13 14 8 9 15 10 11 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 1.4409 1.4525 1.4256 1.4569 1.5329 1.1042 1.5217 1.1111 1.1105 1.5248 1.5265 1.1126 1.5243 1.5278 1.1133 1.0963 1.0974 1.0962 1.0933 1.0971 1.0989 1.0941 1.1011 1.0975 1.0932 1.0988 1.0969 1.0944 1.0998 1.0969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 1 1 1 2 2 4 3 3 3 7 7 13 1 1 1 8 8 9 2 2 2 10 10 11 4 4 4 17 17 18 5 5 5 20 20 21 5 5 5 23 23 24 6 6 6 26 26 27 6 6 6 29 29 30 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 5 6 2 4 12 4 12 12 7 13 14 13 14 14 8 9 15 9 15 15 10 11 16 11 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 116.8977 117.5696 105.9346 108.5964 111.3129 103.9453 110.6141 115.7652 111.9905 108.9194 108.5445 110.8924 110.896 105.3487 103.0907 109.7791 108.5447 112.8447 111.31 110.9173 102.4756 109.7018 107.5931 113.081 111.827 111.6226 111.9043 110.7611 111.7487 107.1041 107.9553 107.1252 111.8561 110.9027 110.7674 108.6264 108.2104 106.2735 111.5877 111.6488 111.125 108.0632 107.5699 106.612 111.6489 110.3125 111.3703 108.3789 108.4097 106.536 111.5223 111.3717 110.8631 107.6697 107.4849 107.743 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 3 3 3 6 6 6 3 3 3 1 1 1 2 2 2 12 12 12 3 3 3 13 13 13 14 14 14 1 1 1 9 9 9 15 15 15 1 1 1 8 8 8 15 15 15 2 2 2 11 11 11 16 16 16 2 2 2 10 10 10 16 16 16 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 3 3 3 5 5 5 3 3 3 6 6 6 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 2 4 12 8 9 15 1 4 12 10 11 16 7 13 14 7 13 14 7 13 14 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 137.1265 -111.7429 16.8343 156.6132 -82.9089 38.4781 -54.7829 -169.1518 65.9634 167.8735 -71.7484 49.8629 104.3387 -132.6383 -18.4263 -143.203 -20.1801 94.0319 -21.692 101.331 -144.457 60.8629 -179.7024 -60.344 -61.0368 58.3978 177.7563 -177.7162 -58.2816 61.0768 174.5012 -64.0615 53.6899 56.1446 177.5819 -64.6667 -69.3182 52.1191 169.8705 177.4792 56.4274 -62.4607 -68.1477 170.8005 51.9124 57.5272 -63.5246 177.5873 -175.8189 -55.2454 62.8371 66.1725 -173.254 -55.1716 -60.8527 59.7209 177.8033 -162.548 77.1409 -42.8165 -48.8436 -169.1547 70.8879 78.2893 -42.0218 -161.9792 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 186 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 31 31 31 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= 5671 NPrTT= 27786 LenC2= 5455 LenP2D= 18423. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 3.55D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00228 0.00294 0.00403 0.00420 0.00437 0.00477 0.00911 0.01157 0.01372 0.01950 0.03550 0.04168 0.04292 0.04806 0.04969 0.05059 0.05435 0.05487 0.05514 0.05594 0.05622 0.05658 0.05675 0.05684 0.05690 0.05739 0.05912 0.07302 0.07751 0.07894 0.08600 0.10186 0.12498 0.14952 0.15670 0.15878 0.15972 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16019 0.16025 0.16063 0.16157 0.16352 0.17210 0.18089 0.19524 0.19756 0.20929 0.21096 0.22688 0.25515 0.29012 0.29689 0.30019 0.30073 0.30593 0.31415 0.32195 0.32409 0.32482 0.32599 0.33154 0.33386 0.33720 0.33815 0.33894 0.33962 0.34004 0.34007 0.34010 0.34059 0.34105 0.34166 0.34332 0.34379 0.34571 0.34663 0.36098 0.36648 0.37846 0.39819 0.53957 RFO step: Lambda=-2.47489836D-07. 1 2 3 0.00178096 0.00000144 0.00000000 0.00000090 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2.79287 2.81410 2.73026 2.81311 2.90018 2.11130 2.91272 2.09089 2.08865 2.89967 2.91171 2.10017 2.89647 2.91306 2.09313 2.09265 2.08773 2.08745 2.08890 2.08542 2.08724 2.09056 2.08874 2.08803 2.08915 2.08442 2.08789 2.09015 2.08972 2.08756 2.02982 2.03172 1.90870 1.93218 1.89170 1.84201 1.94594 1.94329 1.98007 1.88274 1.86888 1.92920 1.92654 1.87214 1.83753 1.94497 1.90119 1.96211 1.90933 1.90692 1.83513 1.93046 1.88258 1.96582 1.91566 1.93031 1.94975 1.92927 1.93495 1.87540 1.89091 1.88106 1.93315 1.92949 1.91961 1.89943 1.89526 1.88587 1.92592 1.94872 1.92251 1.88096 1.89136 1.89283 1.93207 1.92353 1.92361 1.89960 1.89475 1.88942 1.92698 1.95335 1.92186 1.87908 1.89354 1.88731 2.37473 -1.88608 0.24998 2.72183 -1.42951 0.67564 -1.14146 3.06263 0.95027 2.78861 -1.36787 0.74521 1.10407 -3.03595 -1.02584 -3.11569 -0.97251 1.03760 -1.00160 1.14158 -3.13150 1.04030 3.12769 -1.07063 -1.07703 1.01037 3.09523 3.13779 -1.05800 1.02686 -3.14125 -1.03439 1.04678 1.02121 3.12807 -1.07394 -1.10060 1.00626 3.08743 -3.13374 1.05797 -1.04617 -1.07553 3.11618 1.01204 1.04765 -1.04382 3.13522 -3.14112 -1.03870 1.04565 1.03852 3.14095 -1.05790 -1.12039 0.98203 3.06638 3.13117 1.03831 -1.06149 -1.10413 3.08619 0.98640 1.04663 -1.04623 3.13717 -0.00004 -0.00006 0.00008 -0.00010 -0.00002 -0.00004 -0.00003 -0.00001 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-0.00007 0.00000 -0.00006 0.00047 0.00049 0.00037 0.00030 0.00033 0.00024 0.00016 0.00019 0.00010 0.00020 0.00023 0.00014 -0.00003 -0.00009 -0.00002 -0.00002 -0.00008 -0.00001 0.00006 0.00000 0.00007 0.00002 -0.00001 -0.00001 0.00009 0.00006 0.00006 -0.00002 -0.00004 -0.00005 0.00009 0.00006 0.00012 0.00000 -0.00003 0.00004 0.00005 0.00002 0.00009 -0.00011 -0.00008 -0.00015 -0.00003 0.00000 -0.00007 -0.00007 -0.00004 -0.00011 0.00005 0.00006 0.00003 0.00006 0.00008 0.00004 0.00017 0.00018 0.00015 -0.00029 -0.00010 0.00025 -0.00027 0.00004 -0.00012 -0.00004 -0.00005 0.00004 0.00007 -0.00015 -0.00003 -0.00007 0.00001 -0.00005 -0.00001 -0.00005 -0.00005 -0.00003 -0.00001 -0.00008 -0.00003 0.00000 -0.00004 -0.00014 0.00004 -0.00003 -0.00002 -0.00002 -0.00008 0.00032 0.00017 0.00033 -0.00020 0.00018 -0.00018 -0.00035 0.00020 -0.00063 0.00038 0.00021 -0.00013 0.00013 0.00009 -0.00021 0.00023 -0.00014 0.00006 0.00022 -0.00017 -0.00009 -0.00003 0.00009 0.00001 -0.00002 0.00003 0.00007 0.00021 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-0.00096 -0.00088 -0.00094 -0.00076 -0.00077 -0.00058 -0.00088 -0.00089 -0.00070 -0.00076 -0.00077 -0.00058 2.79248 2.81392 2.73044 2.81279 2.90021 2.11117 2.91262 2.09087 2.08870 2.89967 2.91156 2.10017 2.89644 2.91300 2.09310 2.09261 2.08767 2.08737 2.08884 2.08539 2.08716 2.09050 2.08872 2.08797 2.08902 2.08442 2.08784 2.09010 2.08970 2.08747 2.03003 2.03187 1.90893 1.93198 1.89193 1.84180 1.94562 1.94354 1.97950 1.88307 1.86913 1.92910 1.92666 1.87216 1.83727 1.94517 1.90105 1.96217 1.90955 1.90684 1.83509 1.93032 1.88265 1.96587 1.91572 1.93031 1.94981 1.92947 1.93477 1.87547 1.89091 1.88091 1.93319 1.92953 1.91967 1.89945 1.89521 1.88576 1.92566 1.94884 1.92273 1.88097 1.89131 1.89277 1.93201 1.92365 1.92372 1.89963 1.89470 1.88925 1.92703 1.95318 1.92200 1.87915 1.89359 1.88718 2.37498 -1.88607 0.25033 2.72340 -1.42791 0.67718 -1.14073 3.06360 0.95124 2.78895 -1.36758 0.74546 1.10555 -3.03474 -1.02432 -3.11415 -0.97125 1.03917 -1.00043 1.14246 -3.13031 1.04068 3.12833 -1.07017 -1.07659 1.01106 3.09575 3.13819 -1.05734 1.02735 -3.14119 -1.03426 1.04684 1.02115 3.12808 -1.07400 -1.10074 1.00619 3.08729 -3.13418 1.05761 -1.04669 -1.07612 3.11567 1.01137 1.04732 -1.04408 3.13480 3.14101 -1.03967 1.04462 1.03764 3.14014 -1.05875 -1.12135 0.98115 3.06544 3.13040 1.03753 -1.06207 -1.10501 3.08531 0.98570 1.04587 -1.04700 3.13659 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000111 0.000029 0.006004 0.001781 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.397831e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 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 3 5 3 6 4 12 7 13 14 8 9 15 10 11 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 1.4779 1.4892 1.4448 1.4886 1.5347 1.1173 1.5413 1.1065 1.1053 1.5344 1.5408 1.1114 1.5327 1.5415 1.1076 1.1074 1.1048 1.1046 1.1054 1.1036 1.1045 1.1063 1.1053 1.1049 1.1055 1.103 1.1049 1.1061 1.1058 1.1047 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 1 1 1 2 2 4 3 3 3 7 7 13 1 1 1 8 8 9 2 2 2 10 10 11 4 4 4 17 17 18 5 5 5 20 20 21 5 5 5 23 23 24 6 6 6 26 26 27 6 6 6 29 29 30 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 5 6 2 4 12 4 12 12 7 13 14 13 14 14 8 9 15 9 15 15 10 11 16 11 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 116.3 116.4088 109.3605 110.7059 108.3865 105.5393 111.4942 111.3423 113.4499 107.8733 107.079 110.535 110.3826 107.2657 105.2827 111.4386 108.9304 112.4209 109.3968 109.2587 105.1453 110.6071 107.8639 112.6333 109.7592 110.5986 111.7125 110.5392 110.8647 107.4526 108.3411 107.7768 110.7616 110.5515 109.9857 108.8295 108.5903 108.0523 110.3473 111.6534 110.1514 107.7708 108.3671 108.4511 110.6994 110.2099 110.2146 108.8389 108.5611 108.2557 110.4076 111.9186 110.1146 107.6633 108.492 108.1349 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 5 3 3 3 6 6 6 3 3 3 1 1 1 2 2 2 12 12 12 3 3 3 13 13 13 14 14 14 1 1 1 9 9 9 15 15 15 1 1 1 8 8 8 15 15 15 2 2 2 11 11 11 16 16 16 2 2 2 10 10 10 16 16 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 3 3 3 5 5 5 3 3 3 6 6 6 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 2 4 12 8 9 15 1 4 12 10 11 16 7 13 14 7 13 14 7 13 14 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 136.0623 -108.0645 14.3228 155.9492 -81.905 38.7114 -65.4009 175.4761 54.4465 159.7758 -78.3735 42.6974 63.2583 -173.947 -58.7761 -178.5156 -55.7209 59.4499 -57.3872 65.4075 -179.4216 59.6046 179.2036 -61.3427 -61.7093 57.8897 177.3434 179.7823 -60.6188 58.8349 -179.9802 -59.2662 59.9762 58.5111 179.2252 -61.5324 -63.0595 57.6546 176.897 -179.5503 60.6171 -59.9413 -61.6233 178.5441 57.9857 60.026 -59.8065 179.635 180.027 -59.513 59.9111 59.5029 179.9629 -60.6129 -64.1937 56.2663 175.6905 179.4026 59.4905 -60.8186 -63.2622 176.8257 56.5166 59.9676 -59.9445 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 140.0951 AuxInfo=1/0/N:7,8,9,10,11,4,5,6,3,1,2/E:(2,3,4,5)(7,8)(10,11)/rA:31OOCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s1;s2;s4;s5;s5;s6;s6;s3;s4;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.288354 0.000000 1.440890 1.425649 0.000000 2.415468 2.331396 1.532852 0.000000 1.452509 3.515278 2.465685 3.445962 0.000000 2.784154 1.456923 2.465307 3.708478 3.732784 0.000000 3.372704 3.607797 2.532228 1.521728 3.900130 4.911279 0.000000 2.331945 4.603504 3.655313 4.309792 1.524773 4.792165 4.789306 0.000000 2.437355 3.859103 3.182491 4.519583 1.526526 3.525572 5.021695 2.542150 0.000000 4.023657 2.324991 3.670563 4.574233 5.134833 1.524296 5.916497 6.020578 4.970471 0.000000 3.609674 2.440792 3.074684 4.440514 4.130083 1.527767 5.305073 5.429985 3.507234 2.546263 0.000000 2.109979 2.088117 1.104211 2.245084 2.536144 2.800433 2.653744 3.971657 2.937143 4.155789 2.820398 0.000000 3.232534 2.300419 2.165340 1.111122 4.415631 3.755204 2.180870 5.301609 5.336504 4.292096 4.531493 2.852375 0.000000 2.397256 2.863382 2.160009 1.110511 3.481182 4.128170 2.180452 3.952134 4.745451 4.887682 5.109128 3.065825 1.766648 0.000000 2.091834 3.888466 2.585460 3.299471 1.112649 4.354034 3.303454 2.189980 2.186562 5.798223 4.547038 2.368189 4.345600 3.495265 0.000000 2.347470 2.083864 2.648140 3.961977 3.145032 1.113274 5.171923 3.986109 2.880951 2.196527 2.197026 3.072585 4.245304 4.149851 3.986628 0.000000 3.916002 3.754035 2.814325 2.182256 4.349408 4.979828 1.096297 5.461619 5.216486 5.998417 5.080477 2.561277 2.550349 3.103837 3.673200 5.406317 0.000000 4.254968 4.413405 3.487634 2.168803 4.841460 5.798312 1.097360 5.541969 6.056177 6.654944 6.289141 3.727515 2.517176 2.516187 4.248384 6.079037 1.764571 0.000000 3.255554 4.122003 2.807882 2.180245 3.390699 5.265255 1.096189 4.156886 4.605613 6.437041 5.601405 2.796026 3.102920 2.547981 2.606337 5.328713 1.773256 1.764723 0.000000 3.316699 5.556851 4.563045 5.261040 2.182105 5.632796 5.551523 1.093344 2.791247 6.915997 6.086778 4.693711 6.290500 4.960731 2.611289 4.792390 6.155282 6.308352 4.780798 0.000000 2.612347 4.847268 3.806922 4.055503 2.173073 5.313706 4.428282 1.097104 3.493546 6.460606 6.079960 4.258236 5.068399 3.500827 2.491027 4.613450 5.257317 5.005034 3.760984 1.779123 0.000000 2.523612 4.609098 3.962247 4.691624 2.172751 4.598619 5.448498 1.098931 2.843110 5.649770 5.421792 4.446945 5.556830 4.228659 3.099042 3.647613 6.146294 6.180506 4.970915 1.775955 1.756982 0.000000 3.397173 4.908452 4.126453 5.377527 2.180892 4.570262 5.657697 2.881133 1.094088 6.013497 4.357339 3.729413 6.259940 5.602213 2.528141 3.936584 5.804307 6.681420 5.083502 2.701022 3.856367 3.327147 0.000000 2.691759 3.435893 2.925959 4.382375 2.186992 3.022048 4.865640 3.497906 1.101112 4.506640 2.619465 2.420800 5.060705 4.845415 2.570608 2.693741 4.847075 5.949851 4.618985 3.840070 4.336768 3.796887 1.776670 0.000000 2.729060 4.012533 3.657230 5.028580 2.177716 3.374073 5.771671 2.751038 1.097515 4.643396 3.555674 3.642543 5.750109 5.125294 3.103807 2.490867 6.038097 6.773475 5.441764 3.035898 3.780674 2.611953 1.768197 1.762944 0.000000 4.733994 3.311648 4.565951 5.593366 5.689838 2.178988 6.919076 6.501732 5.282437 1.093177 2.870058 4.960154 5.372978 5.867457 6.448346 2.561292 6.982891 7.698831 7.368880 7.313952 7.060303 6.019714 6.259534 4.835712 4.777455 0.000000 4.014575 2.518868 3.814232 4.451954 5.278454 2.166520 5.913157 5.950513 5.367465 1.098838 3.491038 4.542164 4.116564 4.541137 5.988399 2.537101 6.167227 6.530885 6.456805 6.921371 6.253549 5.484221 6.446160 5.088568 4.993138 1.777630 0.000000 4.677400 2.598515 4.003592 4.729601 5.818177 2.178382 5.976745 6.831761 5.691821 1.096943 2.782839 4.382935 4.233289 5.198993 6.332295 3.112454 5.913003 6.650299 6.638904 7.741714 7.208022 6.567573 6.716715 5.080945 5.507165 1.776437 1.759792 0.000000 4.495434 3.382431 4.124956 5.499741 4.926468 2.181430 6.398985 6.128701 4.060934 2.740204 1.094423 3.890387 5.546228 6.113112 5.438172 2.674543 6.161299 7.379971 6.675710 6.711265 6.874479 6.000855 4.811863 3.212625 3.896200 2.635988 3.787036 2.991754 0.000000 3.339439 2.856591 2.965661 4.433245 3.482196 2.183644 5.078993 4.859275 2.677228 3.495394 1.099816 2.434414 4.766486 5.107675 3.805968 2.452571 4.842020 6.137263 5.177378 5.380643 5.583478 5.003112 3.401279 1.657159 2.944474 3.808870 4.329169 3.833667 1.771454 0.000000 4.156370 2.583687 3.254493 4.392449 4.759416 2.175042 5.118059 6.149786 4.312368 2.899290 1.096874 2.879859 4.303319 5.226311 4.972870 3.092187 4.709143 6.042442 5.566247 6.838644 6.686980 6.248829 5.119916 3.345056 4.531030 3.381040 3.842059 2.710210 1.766990 1.774261 0.000000 1.1079808 0.7980489 0.5653011 -9.88243 -9.87908 -9.87804 -9.87729 -9.87656 -9.86881 -0.96637 -0.90611 -0.72696 -0.69334 -0.68197 -0.62883 -0.61663 -0.59343 -0.53325 -0.52515 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6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13234 0.85939 0.94071 0.90648 1.03392 1.26655 1.13941 0.20510 0.42848 0.35148 1.13234 0.85935 0.94250 0.90397 1.15285 1.01407 1.27238 0.34520 0.21914 0.43408 1.17455 0.81398 0.76972 0.48776 0.70464 0.86891 0.92006 0.00918 0.02465 0.15151 1.17427 0.81420 0.72656 0.62717 0.93913 0.84825 0.88732 0.21752 0.05797 0.12613 1.17446 0.81411 0.75086 0.50313 0.79828 0.91121 0.83590 0.00076 0.09584 0.06819 1.17444 0.81411 0.74896 0.50950 0.94502 0.70975 0.89381 0.09674 0.02041 0.01942 1.17421 0.81437 0.72609 0.67406 0.91708 0.90547 0.90042 0.21738 0.19848 0.19044 1.17422 0.81427 0.72906 0.67897 0.88803 0.93225 0.90547 0.15868 0.23988 0.18657 1.17422 0.81425 0.72858 0.67687 0.92399 0.88711 0.91697 0.21433 0.14890 0.21305 1.17422 0.81426 0.72773 0.68771 0.89725 0.92372 0.90525 0.18147 0.21833 0.19738 1.17421 0.81428 0.72798 0.68110 0.92019 0.92772 0.88193 0.20688 0.24607 0.13989 0.52346 0.29812 0.50791 0.26215 0.50821 0.25991 0.51854 0.29305 0.51271 0.26333 0.51497 0.26728 0.51443 0.26091 0.51583 0.27312 0.51415 0.28548 0.51259 0.25618 0.50991 0.26082 0.51336 0.27068 0.51754 0.26908 0.51157 0.26604 0.51480 0.28627 0.51084 0.25077 0.51204 0.26730 0.51298 0.26485 0.51987 0.27151 0.51068 0.25742 -0.9971 -0.5826 1.9418 2.2593 -69.5138 -67.3931 -71.2688 -1.2046 -0.3745 0.2980 -0.1219 1.9988 -1.8769 -1.2046 -0.3745 0.2980 -11.0877 2.8557 -9.7644 1.2228 -4.2565 1.1921 -2.6425 1.1772 -7.6489 1.9356 -1449.6504 -1201.0931 -414.4080 105.1697 89.9595 100.4545 0.3892 91.7494 10.3522 -441.8926 -310.4725 -274.5174 1.3487 33.5515 39.3105 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 0 140.0951 AuxInfo=1/0/N:7,8,9,10,11,4,5,6,3,1,2/E:(2,3,4,5)(7,8)(10,11)/rA:31OOCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s1;s2;s4;s5;s5;s6;s6;s3;s4;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.384834 0.000000 1.477926 1.444792 0.000000 2.478615 2.372931 1.534710 0.000000 1.489157 3.620512 2.520343 3.495143 0.000000 2.986256 1.488635 2.493324 3.772934 3.904600 0.000000 3.046928 3.781456 2.571730 1.541347 3.508966 5.047892 0.000000 2.403470 4.773710 3.744686 4.420306 1.534438 5.092402 4.200627 0.000000 2.503795 3.988525 3.256674 4.577022 1.540810 3.691109 4.809354 2.555798 0.000000 4.118672 2.399504 3.723691 4.733866 5.206283 1.532747 6.159647 6.193061 5.016145 0.000000 3.962909 2.491520 3.186381 4.431684 4.526429 1.541528 5.561826 5.920567 4.013171 2.558156 0.000000 2.115228 2.125697 1.117253 2.202646 2.522753 2.752831 2.832447 3.977075 2.949641 4.191559 2.892123 0.000000 3.414729 2.551287 2.149860 1.106453 4.407067 3.947929 2.190080 5.464800 5.307752 4.806859 4.354411 2.546031 0.000000 2.680752 2.570019 2.138527 1.105265 3.929310 4.005546 2.187246 4.576619 5.086204 4.672407 4.957427 3.087457 1.780951 0.000000 2.127568 3.969361 2.638103 3.318964 1.111363 4.446784 2.953955 2.173093 2.176888 5.852932 4.818345 2.345228 4.146010 3.979295 0.000000 2.547491 2.110570 2.624231 4.066743 3.239580 1.107639 5.145354 4.302671 2.849787 2.173493 2.191940 2.868506 4.499556 4.272423 3.979190 0.000000 3.456117 4.139832 2.852647 2.205663 3.570366 5.246780 1.107382 4.454484 4.680786 6.514339 5.466213 2.661033 2.567722 3.117766 2.745612 5.346449 0.000000 4.042754 4.560505 3.523578 2.188875 4.570408 5.929794 1.104781 5.107295 5.907638 6.917563 6.453708 3.841802 2.524512 2.538925 4.005837 6.117803 1.783446 0.000000 2.749883 4.148104 2.851924 2.192891 2.998896 5.294896 1.104629 3.340219 4.464690 6.411624 5.968525 3.203516 3.109915 2.532411 2.536555 5.167878 1.793417 1.784918 0.000000 3.387962 5.715808 4.628215 5.318038 2.186076 5.924640 4.904599 1.105401 2.806974 7.092785 6.586899 4.658638 6.328048 5.579193 2.540511 5.081364 4.977539 5.794349 4.023884 0.000000 2.640141 4.976879 3.868443 4.151790 2.182024 5.577149 3.720943 1.103557 3.512477 6.617244 6.489122 4.252231 5.241551 4.181266 2.501189 4.928499 4.144111 4.468729 2.710329 1.796436 0.000000 2.638059 4.855504 4.106406 4.901513 2.175543 4.998631 4.950502 1.104519 2.818660 5.893431 6.000510 4.496470 5.945522 4.873798 3.090719 4.101155 5.329895 5.838086 4.125398 1.794529 1.786963 0.000000 3.460110 5.053966 4.217469 5.431159 2.187081 4.743428 5.419803 2.827203 1.106274 6.073438 4.887382 3.770553 6.164375 6.001003 2.518469 3.906033 5.150244 6.499048 4.996543 2.627199 3.828433 3.209378 0.000000 2.791808 3.598526 3.025405 4.439373 2.202874 3.156839 4.835021 3.521573 1.105312 4.584767 3.115669 2.453826 4.966644 5.087374 2.536194 2.533280 4.576498 5.934303 4.741149 3.830958 4.362723 3.823001 1.786608 0.000000 2.763495 4.117957 3.697966 5.085586 2.183577 3.572358 5.514901 2.794915 1.104935 4.659822 4.122613 3.633173 5.841252 5.406221 3.096511 2.536579 5.547661 6.592944 5.117628 3.133369 3.810604 2.605611 1.793061 1.793228 0.000000 4.869646 3.384335 4.608206 5.747872 5.774471 2.183897 7.122813 6.734737 5.309935 1.105531 2.816808 4.933444 5.833390 5.734785 6.483786 2.549159 7.405262 7.934300 7.327456 7.549695 7.287384 6.347701 6.291285 4.849364 4.814998 0.000000 3.993993 2.632408 3.865575 4.733132 5.204859 2.175797 6.144796 5.958083 5.211997 1.103026 3.510924 4.567296 4.959678 4.430402 5.955331 2.489134 6.665560 6.849131 6.273120 6.925817 6.289265 5.530184 6.292189 5.003273 4.746177 1.796217 0.000000 4.763971 2.636628 4.070718 4.827009 5.936411 2.177237 6.329360 6.999765 5.854253 1.104865 2.817871 4.519906 4.657857 4.763185 6.448645 3.091361 6.679802 6.969391 6.744491 7.928323 7.325863 6.790524 6.913305 5.318797 5.625639 1.794589 1.789113 0.000000 4.702062 3.451518 4.153838 5.483880 5.104376 2.188321 6.577058 6.429526 4.288044 2.844639 1.106060 3.829947 5.456019 5.969216 5.493585 2.538064 6.450816 7.506321 6.903799 7.008676 7.124961 6.403445 5.058116 3.389693 4.225783 2.655143 3.842750 3.225015 0.000000 3.742579 2.772062 2.941463 4.193470 4.017053 2.207223 5.074211 5.505924 3.484785 3.524895 1.105831 2.284878 4.161254 4.920045 4.111880 2.560545 4.792041 6.014224 5.482022 6.059010 6.088271 5.766832 4.235574 2.465413 3.868469 3.846201 4.361384 3.817732 1.785630 0.000000 4.663214 2.754614 3.621344 4.579005 5.372910 2.183552 5.795215 6.788260 5.024515 2.786523 1.104688 3.371584 4.236001 5.096562 5.550204 3.105363 5.700047 6.559646 6.370553 7.502393 7.247445 6.910894 5.897303 4.111845 5.190488 3.130345 3.799870 2.593299 1.794096 1.789876 0.000000 1.1961845 0.7115330 0.5343640 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= 148 149 149 149 149 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 5671 NPrTT= 27786 LenC2= 5441 LenP2D= 18258. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 4.31D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 149 149 149 149 149 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -504.371661520557 -504.475993532111 -0.104332011554 -504.696240444961 -0.220246912851 -504.703102636063 -0.006862191102 -504.706521483096 -0.003418847032 -504.706568810402 -0.000047327306 -504.706572533580 -0.000003723178 -504.706610110288 -0.000037576708 -504.706610082673 0.000000027615 -504.706610255547 -0.000000172874 -504.706610270846 -0.000000015299 -504.706610271910 -0.000000001064 -504.706610271974 -0.000000000064 -504.706610271959 0.000000000016 -504.706610272 14 5.026706426883e+02 -2.589485099728e+03 8.757720763305e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942787. IVT= 87912 IEndB= 87912 NGot= 939524096 MDV= 875302710 LenX= 875302710 LenY= 875279769 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.92304396e-01 -2.29229210e-01 7.63971579e-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 8 8 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 1 1 1 1 -0.006837143 -0.000697111 -0.006865355 0.014762941 0.009235743 -0.006515203 0.007094221 0.003683102 -0.022451173 0.005960625 0.006565099 -0.001935924 -0.006454126 -0.002440548 -0.000976652 0.003098435 -0.003076285 -0.002379985 -0.002234091 0.008718989 -0.000254430 -0.006117058 0.001975898 0.000074442 0.000101794 -0.003153154 0.005828934 -0.000051887 -0.003333400 -0.004916172 -0.000193353 -0.003219803 0.005727185 -0.003571527 0.003266065 0.007311063 -0.002016850 -0.001428951 0.004728935 0.000998773 -0.003384201 0.004356853 -0.003437153 -0.002431883 0.001463630 0.005357185 -0.001755841 0.000497078 0.003984168 -0.000578901 0.005057587 -0.000612334 0.005333959 -0.001491977 -0.006313476 -0.001165395 0.002647184 -0.006242261 -0.002274279 0.004657935 -0.000822669 0.004867235 -0.000389612 0.003092733 -0.003955370 -0.000639028 -0.005433246 -0.000851888 0.005858739 -0.004298165 0.001861751 0.002457452 -0.000800809 -0.002482665 -0.005121143 0.001154575 -0.008095541 0.000065181 -0.002858211 0.000441779 -0.002584233 0.003661718 0.002460998 0.004062783 0.001351229 -0.007451977 0.000098896 0.003136587 -0.000673072 0.002441489 0.004539377 0.004039649 -0.000814481 0.022451173 0.004851441 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -504.723271357251 -504.723297463498 -0.000026106247 -504.723297359494 0.000000104005 -504.723297667002 -0.000000307509 -504.723297687299 -0.000000020297 -504.723297691069 -0.000000003770 -504.723297691150 -0.000000000080 -504.723297691155 -0.000000000005 -504.723297691 8 5.020858742416e+02 -2.564660352195e+03 8.637237944336e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942787. IVT= 87912 IEndB= 87912 NGot= 939524096 MDV= 875302710 LenX= 875302710 LenY= 875279769 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= 11325 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 O O O O O O O O O O O O O O O O O O O O O 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 -18.750846 -18.749320 -9.982565 -9.949928 -9.940487 -9.887595 -9.884847 -9.883617 -9.882384 -9.880759 -9.875626 -0.945959 -0.893927 -0.720792 -0.693426 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0.32021 -0.55073 -0.70776 -0.03789 0.08722 0.20290 -0.49368 0.10868 0.75580 0.43710 -0.83807 -0.73955 0.26148 -1.04230 0.09720 -0.51701 0.34271 0.55701 -0.12352 -0.46356 0.80181 -0.51115 -0.71155 -0.98875 0.28927 -0.05963 0.61694 0.42121 -0.73786 -0.17385 -0.18810 0.25218 0.16453 -0.42477 -0.08788 -0.03431 -0.01673 0.07190 -0.08921 -0.00286 -0.11729 -0.01534 0.02742 0.05578 -0.01849 0.00406 -0.00139 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13242 0.85935 0.94280 0.92757 1.00230 1.28109 1.12030 0.20073 0.44943 0.36268 1.13240 0.85933 0.94435 0.92105 1.14339 1.01478 1.25507 0.35091 0.22712 0.42716 1.17460 0.81401 0.76447 0.49910 0.69714 0.87486 0.89423 0.00940 0.04957 0.14720 1.17428 0.81420 0.72753 0.61164 0.89779 0.84700 0.92336 0.13837 0.07547 0.18195 1.17450 0.81410 0.74862 0.52096 0.79252 0.90437 0.82629 0.01530 0.08504 0.08388 1.17448 0.81407 0.74797 0.52447 0.94147 0.70394 0.88481 0.09387 0.03139 0.01921 1.17425 0.81439 0.72372 0.68818 0.89530 0.90530 0.90423 0.18551 0.20990 0.20137 1.17425 0.81429 0.72754 0.68638 0.87324 0.93081 0.90741 0.14580 0.24203 0.18754 1.17425 0.81430 0.72692 0.68677 0.91741 0.87820 0.91416 0.21952 0.14299 0.21650 1.17424 0.81429 0.72683 0.69185 0.90610 0.91348 0.89336 0.20398 0.20032 0.17704 1.17426 0.81435 0.72806 0.67684 0.91114 0.91798 0.88059 0.21577 0.22147 0.14924 0.51850 0.33207 0.51112 0.28158 0.50974 0.26179 0.51897 0.28926 0.51742 0.26296 0.51104 0.29029 0.51097 0.26563 0.51106 0.25707 0.50911 0.29370 0.50970 0.26193 0.50811 0.26700 0.50830 0.28115 0.51258 0.26869 0.50845 0.27140 0.50918 0.29556 0.50925 0.25295 0.50870 0.27265 0.50827 0.28088 0.51254 0.28084 0.50854 0.26572 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 O O 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 H H H H -0.278662 -0.275563 0.075432 -0.391610 0.034420 0.064311 -0.702152 -0.689290 -0.691016 -0.701482 -0.689699 0.149422 0.207296 0.228476 0.191774 0.219624 0.198674 0.223401 0.231863 0.197194 0.228363 0.224886 0.210552 0.218722 0.220155 0.195260 0.237800 0.218648 0.210849 0.206622 0.225732 0.00000 -3.16743429e-01 -3.08120484e-01 8.94388257e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8051 -0.7832 2.2733 2.5356 -68.9649 -66.9789 -71.6339 -1.4154 -0.5638 0.6817 0.2277 2.2137 -2.4413 -1.4154 -0.5638 0.6817 -13.9737 1.8973 -6.9322 1.6877 -6.2776 2.2355 -4.6258 0.1621 -6.2764 1.9749 -1599.8890 -1177.3257 -396.2227 171.5824 91.8604 166.3531 -5.6648 95.9929 3.4368 -468.7991 -340.3852 -269.7615 -0.9491 37.5009 61.0242 0 -504.7232977 7.416E-9 3.629E-5 0.1692685,1.6457968,-1.8150653,-1.0523419,-0.4191433,0.5068576 C01 [X(C9H20O2)] -0.3167434 -0.3081205 0.8943883 @ -0.000051368 0.000088078 0.000080923 0.000098908 -0.000081984 0.000067268 -0.000177004 -0.000016333 0.000067687 0.000033164 -0.000045381 -0.000105313 0.000030726 -0.000045311 -0.000001294 -0.000029127 0.000023747 -0.000039313 0.000016685 -0.000027750 0.000054117 0.000007210 -0.000017709 -0.000012847 0.000003946 0.000024877 -0.000009223 0.000006788 0.000000121 0.000021886 0.000036304 0.000008952 -0.000014802 0.000028680 -0.000015995 -0.000046829 -0.000026037 0.000028555 -0.000004394 -0.000007377 0.000007589 -0.000020783 0.000022476 -0.000007672 0.000004571 0.000030770 0.000012812 -0.000000557 -0.000001825 0.000004961 -0.000023618 -0.000030965 -0.000016514 -0.000015796 0.000030959 0.000000411 -0.000010103 0.000015775 -0.000005806 -0.000001942 -0.000004160 -0.000021437 0.000002739 -0.000006404 0.000012930 0.000027139 0.000005782 0.000023941 -0.000004088 -0.000012270 -0.000002181 -0.000000949 0.000005945 -0.000003757 0.000040486 -0.000005932 0.000042501 0.000008648 0.000007283 0.000000797 -0.000008897 -0.000016031 -0.000020782 -0.000032869 0.000002058 0.000023603 -0.000003693 0.000011150 0.000026744 -0.000021728 -0.000026110 -0.000002007 0.000003572 140.0951 AuxInfo=1/0/N:7,8,9,10,11,4,5,6,3,1,2/E:(2,3,4,5)(7,8)(10,11)/rA:31OOCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s1;s2;s4;s5;s5;s6;s6;s3;s4;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000231598 EM64L-G09RevD.01 21-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C9H20O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 140.0951 0 1 AuxInfo=1/0/N:7,8,9,10,11,4,5,6,3,1,2/E:(2,3,4,5)(7,8)(10,11)/rA:31OOCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s1;s2;s4;s5;s5;s6;s6;s3;s4;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7313.inp" -scrdir="/scratch/" chk=000231598-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 000231598 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 16 16 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 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000319 0.000061 0.046042 0.017855 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.726579e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 694.1273735258 150 344 150 45 45 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 31 31 31 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 0 140.0951 AuxInfo=1/0/N:7,8,9,10,11,4,5,6,3,1,2/E:(2,3,4,5)(7,8)(10,11)/rA:31OOCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s1;s2;s4;s5;s5;s6;s6;s3;s4;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.384834 0.000000 1.477926 1.444791 0.000000 2.478614 2.372931 1.534710 0.000000 1.489157 3.620512 2.520344 3.495144 0.000000 2.986257 1.488635 2.493323 3.772934 3.904600 0.000000 3.046929 3.781457 2.571731 1.541348 3.508966 5.047893 0.000000 2.403471 4.773711 3.744687 4.420307 1.534439 5.092403 4.200628 0.000000 2.503794 3.988526 3.256674 4.577022 1.540809 3.691109 4.809354 2.555797 0.000000 4.118672 2.399504 3.723690 4.733865 5.206282 1.532747 6.159647 6.193061 5.016145 0.000000 3.962910 2.491520 3.186381 4.431684 4.526429 1.541528 5.561826 5.920568 4.013172 2.558156 0.000000 2.115227 2.125697 1.117253 2.202646 2.522752 2.752831 2.832447 3.977075 2.949642 4.191559 2.892124 0.000000 3.414729 2.551287 2.149861 1.106453 4.407067 3.947929 2.190080 5.464801 5.307752 4.806859 4.354411 2.546031 0.000000 2.680752 2.570019 2.138527 1.105265 3.929310 4.005546 2.187246 4.576619 5.086204 4.672406 4.957427 3.087456 1.780951 0.000000 2.127568 3.969361 2.638103 3.318964 1.111364 4.446784 2.953955 2.173093 2.176888 5.852932 4.818345 2.345227 4.146010 3.979295 0.000000 2.547492 2.110570 2.624231 4.066744 3.239580 1.107639 5.145355 4.302672 2.849788 2.173493 2.191941 2.868507 4.499556 4.272423 3.979191 0.000000 3.456117 4.139832 2.852647 2.205663 3.570367 5.246779 1.107382 4.454485 4.680786 6.514338 5.466213 2.661033 2.567723 3.117767 2.745612 5.346449 0.000000 4.042753 4.560505 3.523577 2.188875 4.570407 5.929793 1.104780 5.107296 5.907637 6.917562 6.453708 3.841800 2.524511 2.538925 4.005837 6.117803 1.783446 0.000000 2.749883 4.148104 2.851925 2.192892 2.998897 5.294896 1.104630 3.340219 4.464690 6.411624 5.968526 3.203516 3.109915 2.532411 2.536555 5.167879 1.793418 1.784918 0.000000 3.387962 5.715808 4.628216 5.318038 2.186076 5.924640 4.904600 1.105400 2.806973 7.092785 6.586900 4.658638 6.328048 5.579193 2.540511 5.081364 4.977539 5.794349 4.023884 0.000000 2.640141 4.976879 3.868443 4.151790 2.182024 5.577149 3.720944 1.103557 3.512476 6.617243 6.489122 4.252231 5.241551 4.181266 2.501189 4.928500 4.144111 4.468729 2.710329 1.796436 0.000000 2.638059 4.855505 4.106407 4.901513 2.175544 4.998631 4.950503 1.104519 2.818660 5.893431 6.000510 4.496470 5.945522 4.873797 3.090719 4.101155 5.329896 5.838086 4.125398 1.794529 1.786963 0.000000 3.460110 5.053966 4.217469 5.431159 2.187080 4.743428 5.419803 2.827203 1.106274 6.073437 4.887382 3.770553 6.164375 6.001002 2.518469 3.906033 5.150243 6.499047 4.996543 2.627199 3.828432 3.209378 0.000000 2.791807 3.598526 3.025405 4.439373 2.202873 3.156840 4.835021 3.521573 1.105312 4.584767 3.115670 2.453827 4.966644 5.087374 2.536194 2.533281 4.576498 5.934302 4.741149 3.830958 4.362723 3.823001 1.786607 0.000000 2.763495 4.117958 3.697966 5.085587 2.183576 3.572359 5.514902 2.794915 1.104936 4.659822 4.122614 3.633173 5.841253 5.406221 3.096511 2.536580 5.547662 6.592944 5.117628 3.133369 3.810604 2.605610 1.793061 1.793228 0.000000 4.869646 3.384335 4.608205 5.747872 5.774471 2.183897 7.122813 6.734737 5.309935 1.105532 2.816808 4.933445 5.833390 5.734785 6.483786 2.549158 7.405262 7.934300 7.327456 7.549695 7.287383 6.347701 6.291285 4.849364 4.814998 0.000000 3.993994 2.632409 3.865575 4.733133 5.204859 2.175798 6.144797 5.958083 5.211997 1.103026 3.510925 4.567297 4.959678 4.430402 5.955332 2.489134 6.665560 6.849131 6.273120 6.925817 6.289264 5.530183 6.292189 5.003274 4.746177 1.796217 0.000000 4.763972 2.636628 4.070717 4.827009 5.936411 2.177237 6.329360 6.999766 5.854254 1.104866 2.817871 4.519906 4.657857 4.763185 6.448645 3.091361 6.679802 6.969391 6.744491 7.928323 7.325863 6.790524 6.913305 5.318797 5.625639 1.794589 1.789114 0.000000 4.702062 3.451518 4.153837 5.483880 5.104375 2.188320 6.577058 6.429526 4.288044 2.844638 1.106060 3.829948 5.456019 5.969215 5.493585 2.538063 6.450816 7.506321 6.903799 7.008676 7.124960 6.403445 5.058115 3.389693 4.225783 2.655142 3.842750 3.225015 0.000000 3.742579 2.772062 2.941463 4.193469 4.017052 2.207223 5.074212 5.505924 3.484785 3.524895 1.105831 2.284878 4.161254 4.920044 4.111880 2.560545 4.792041 6.014224 5.482022 6.059010 6.088270 5.766832 4.235574 2.465413 3.868469 3.846201 4.361385 3.817732 1.785630 0.000000 4.663214 2.754614 3.621344 4.579005 5.372909 2.183552 5.795215 6.788260 5.024515 2.786523 1.104687 3.371585 4.236001 5.096562 5.550204 3.105362 5.700047 6.559645 6.370553 7.502393 7.247445 6.910894 5.897302 4.111845 5.190488 3.130345 3.799870 2.593299 1.794096 1.789876 0.000000 C9H20O2 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 0 140.0951 AuxInfo=1/0/N:7,8,9,10,11,4,5,6,3,1,2/E:(2,3,4,5)(7,8)(10,11)/rA:31OOCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s1;s2;s4;s5;s5;s6;s6;s3;s4;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1961843 0.7115330 0.5343640 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= 5671 NPrTT= 27786 LenC2= 5441 LenP2D= 18258. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 4.31D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 149 149 149 149 149 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -504.401504351962 -504.499192306088 -0.097687954126 -504.711740110051 -0.212547803963 -504.718251846972 -0.006511736922 -504.723003799311 -0.004751952339 -504.723074727952 -0.000070928641 -504.723078904098 -0.000004176146 -504.723080122259 -0.000001218161 -504.723328710610 -0.000248588351 -504.723329090217 -0.000000379606 -504.723329081834 0.000000008383 -504.723329105748 -0.000000023914 -504.723329106486 -0.000000000738 -504.723329106665 -0.000000000179 -504.723329106659 0.000000000006 -504.723329106670 -0.000000000011 -504.723329107 16 5.020857402058e+02 -2.564660048430e+03 8.637236055914e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943043. IVT= 88168 IEndB= 88168 NGot= 939524096 MDV= 875302454 LenX= 875302454 LenY= 875279513 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= 11325 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65863834. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 4.92D-15 1.04D-09 XBig12= 9.39D+01 1.70D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 4.92D-15 1.04D-09 XBig12= 1.01D+01 3.22D-01. 93 vectors produced by pass 2 Test12= 4.92D-15 1.04D-09 XBig12= 1.40D-02 1.13D-02. 93 vectors produced by pass 3 Test12= 4.92D-15 1.04D-09 XBig12= 2.00D-06 1.40D-04. 36 vectors produced by pass 4 Test12= 4.92D-15 1.04D-09 XBig12= 4.94D-11 6.10D-07. 3 vectors produced by pass 5 Test12= 4.92D-15 1.04D-09 XBig12= 1.39D-15 3.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 411 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 108.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 122.648 -0.145 109.380 -0.292 -0.847 92.709 169.286 4.193 164.245 -2.089 -1.527 151.819 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1305.900S 2017-12-21T08:44:17.000+01:00 -18.75085 -18.74933 -9.98258 -9.94993 -9.94049 -9.88760 -9.88485 -9.88362 -9.88238 -9.88076 -9.87563 -0.94596 -0.89393 -0.72080 -0.69343 -0.68081 -0.62251 -0.61612 -0.59298 -0.52911 -0.51789 -0.50539 -0.45005 -0.44690 -0.40549 -0.40045 -0.38878 -0.37852 -0.37054 -0.35449 -0.34641 -0.34338 -0.33685 -0.33540 -0.32154 -0.31414 -0.30734 -0.30468 -0.30079 -0.29248 -0.29122 -0.25745 -0.24949 -0.21244 -0.19551 0.06577 0.07201 0.07756 0.09363 0.09419 0.10820 0.11289 0.11890 0.12854 0.13171 0.13299 0.14443 0.15213 0.15660 0.16159 0.16808 0.17316 0.17828 0.18546 0.18740 0.19305 0.19667 0.20239 0.20557 0.20891 0.21295 0.21622 0.22785 0.23940 0.24437 0.26347 0.28014 0.28766 0.29699 0.30108 0.30209 0.31825 0.32507 0.33201 0.33449 0.34881 0.34913 0.36287 0.36810 0.38284 0.39300 0.41057 0.41248 0.42407 0.44401 0.46293 0.48872 0.49749 0.51303 0.54492 0.56738 0.60043 0.71577 0.80322 0.81783 0.85149 0.88092 0.88447 0.89745 0.91830 0.93422 0.95111 0.95716 0.98183 0.98914 1.01844 1.03995 1.04337 1.05746 1.06589 1.07896 1.10434 1.10704 1.11819 1.13611 1.13685 1.16029 1.18570 1.19676 1.21266 1.24592 1.26347 1.28158 1.28501 1.32543 1.35755 1.42794 1.71985 1.78492 22.44556 22.48783 22.53586 22.59923 22.63031 22.63951 22.65196 22.65351 22.66944 41.55095 41.57148 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 O O 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 H H H H -0.278581 -0.275515 0.075132 -0.391631 0.034361 0.064419 -0.702079 -0.689249 -0.691000 -0.701637 -0.689724 0.149490 0.207326 0.228520 0.191799 0.219641 0.198666 0.223384 0.231867 0.197174 0.228370 0.224877 0.210539 0.218724 0.220123 0.195292 0.237835 0.218688 0.210844 0.206623 0.225720 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O C C C C C C C C C -0.278581 -0.275515 0.224622 0.044215 0.226160 0.284061 -0.048162 -0.038828 -0.041615 -0.049822 -0.046537 0.00000 -2.46597334e-01 -5.43117323e-01 7.99575335e-01 1.22648061e+02 -1.44760255e-01 1.09379877e+02 -2.92309875e-01 -8.46922096e-01 9.27094110e+01 -11.4982 0.0009 0.0009 0.0011 8.2863 10.1641 40.7115 64.5039 74.8407 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.4196 64.3185 74.8057 80.8198 112.9862 134.5024 183.8242 191.2518 198.5227 222.8669 236.2385 245.1727 273.4049 295.8141 312.8886 372.1882 402.3161 416.5649 426.6515 464.2360 495.7482 565.6603 735.4520 795.0294 821.3735 864.3231 894.0733 909.7335 913.9152 920.9921 928.7131 935.5696 939.2359 1034.2613 1062.4695 1081.5173 1109.8450 1114.2050 1137.9606 1145.8212 1158.6489 1179.1712 1186.9558 1253.7863 1278.1077 1306.1048 1312.9458 1329.6332 1343.1236 1356.6891 1368.4255 1376.1202 1377.9732 1387.7425 1391.2038 1392.8904 1453.1934 1453.9846 1456.4602 1463.5664 1465.0274 1470.2421 1472.2852 1477.4054 1483.6222 1486.9239 1490.2564 2893.0473 2957.9059 2975.4263 2977.4474 2978.0774 2988.6357 2989.1067 3004.2685 3005.1235 3054.8711 3068.2516 3072.6529 3075.7734 3081.5831 3082.5717 3086.2037 3089.6542 3089.7749 3096.1878 3100.5491 2.5946 2.7224 2.7380 3.0777 2.2967 2.9350 1.7189 1.0523 1.4283 1.4441 1.1498 1.1460 1.6611 2.4417 2.6148 2.8902 2.6268 2.6983 3.0076 2.9395 2.4049 3.4038 1.7870 2.7667 2.0966 2.1818 2.3626 1.7080 1.3567 1.3601 2.8176 1.4443 1.3465 5.3277 2.3255 1.7842 1.8238 1.8236 2.2056 2.1494 2.1219 2.0354 2.0660 1.2262 1.1812 1.2041 1.2328 1.4080 1.4182 1.5579 1.2123 1.2497 1.2865 1.2179 1.2320 1.2333 1.0721 1.0532 1.0496 1.0495 1.0494 1.0471 1.0516 1.0469 1.0500 1.0477 1.0524 1.0826 1.0834 1.0374 1.0355 1.0353 1.0357 1.0357 1.0767 1.0685 1.0983 1.0987 1.0987 1.0992 1.1002 1.1005 1.1011 1.0994 1.0992 1.1000 1.0999 0.0025 0.0066 0.0090 0.0118 0.0173 0.0313 0.0342 0.0227 0.0332 0.0423 0.0378 0.0406 0.0732 0.1259 0.1508 0.2359 0.2505 0.2759 0.3226 0.3733 0.3482 0.6417 0.5695 1.0303 0.8334 0.9603 1.1127 0.8329 0.6677 0.6797 1.4318 0.7448 0.6999 3.3578 1.5467 1.2296 1.3236 1.3339 1.6828 1.6627 1.6783 1.6674 1.7150 1.1357 1.1369 1.2103 1.2521 1.4666 1.5073 1.6894 1.3376 1.3943 1.4392 1.3819 1.4049 1.4098 1.3339 1.3119 1.3118 1.3245 1.3271 1.3335 1.3430 1.3463 1.3617 1.3647 1.3770 5.3385 5.5847 5.4114 5.4088 5.4101 5.4502 5.4520 5.7258 5.6855 6.0392 6.0939 6.1115 6.1271 6.1558 6.1612 6.1790 6.1834 6.1829 6.2128 6.2300 0.3230 0.5454 0.7343 1.2036 4.4531 0.6924 0.0934 0.0713 0.1959 1.1009 1.0768 0.1370 1.0022 0.6287 1.2484 5.7589 1.9412 3.2720 2.3335 4.1316 3.0059 1.1571 9.7526 3.4309 6.5990 63.5587 17.4557 2.7998 11.0219 7.4329 191.6127 23.3812 1.0868 136.2026 27.7014 41.4317 24.7407 29.2935 6.3707 8.8418 33.3557 19.1294 14.9170 2.9698 16.7780 31.5484 17.5314 6.9162 4.9694 6.0082 11.6731 22.3340 35.6453 18.2922 22.8592 16.4393 4.2402 5.1693 4.7784 5.2448 2.4987 9.5822 8.4134 10.1380 14.1221 15.9115 17.3419 50.6709 37.9194 39.4713 27.7579 21.5997 30.6477 16.5601 4.8206 32.2899 6.2569 51.9201 31.2630 43.7944 5.8535 12.8125 52.4570 66.8032 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