Gaussian 09 GINC-KIMIK2064 CBGUSER 000233639 EM64L-G09RevD.01 19-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 156.09449999999998 0 1 AuxInfo=1/0/N:11,12,6,7,4,8,10,9,5,3,1,2/rA:30OOOCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s1s2s4;s4;s6;s1s7;s2;s3s9;s9;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7932.inp" -scrdir="/scratch/" chk=000233639.chk nprocshared=4 mem=3GB #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 000233639 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 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 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 3 4 4 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 5 8 5 9 10 12 5 6 13 14 15 7 16 17 8 18 19 20 21 10 11 22 23 24 25 26 27 28 29 30 1.4187 1.4511 1.4383 1.4512 1.4515 1.4378 1.5315 1.534 1.1078 1.1066 1.1088 1.5342 1.1095 1.1047 1.5284 1.1073 1.1049 1.1029 1.1093 1.5379 1.5228 1.1181 1.1053 1.1008 1.0967 1.095 1.0971 1.097 1.0938 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 5 5 10 5 5 5 6 6 13 1 1 1 2 2 4 4 4 4 7 7 16 6 6 6 8 8 18 1 1 1 7 7 20 2 2 2 10 10 11 3 3 3 9 9 23 9 9 9 25 25 26 3 3 3 28 28 29 1 2 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 12 12 12 12 12 12 8 9 12 6 13 14 13 14 14 2 4 15 4 15 15 7 16 17 16 17 17 8 18 19 18 19 19 7 20 21 20 21 21 10 11 22 11 22 22 9 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 116.0078 116.6536 113.4184 111.2982 109.2746 108.83 110.0074 110.3586 106.9622 110.1553 114.2178 102.4776 104.6162 110.0637 115.3908 110.8047 109.0671 110.102 109.7125 110.4046 106.652 109.976 109.9143 110.5333 109.8122 110.1665 106.3774 110.5941 101.6446 107.6242 113.1838 112.7349 110.3742 103.6173 107.7483 109.703 112.9775 110.2487 112.1389 103.4183 109.544 109.0953 111.0809 113.1742 110.2713 110.8283 111.7686 111.3664 107.6466 106.66 108.3547 102.6603 110.7127 110.659 110.5805 110.7595 111.1767 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 8 8 8 5 5 5 9 9 9 5 5 5 12 12 12 10 10 10 6 6 6 13 13 13 14 14 14 5 5 5 13 13 13 14 14 14 4 4 4 16 16 16 17 17 17 6 6 6 18 18 18 19 19 19 2 2 2 11 11 11 22 22 22 2 2 2 10 10 10 22 22 22 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 5 5 5 8 8 8 5 5 5 9 9 9 10 10 10 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 2 4 15 7 20 21 1 4 15 10 11 22 9 23 24 28 29 30 1 2 15 1 2 15 1 2 15 7 16 17 7 16 17 7 16 17 8 18 19 8 18 19 8 18 19 1 20 21 1 20 21 1 20 21 3 23 24 3 23 24 3 23 24 25 26 27 25 26 27 25 26 27 -66.5944 50.7822 176.3083 -55.2373 -175.6903 68.3052 -45.3053 -168.4871 66.9711 139.6017 -100.4466 21.8913 177.8927 59.398 -61.3955 179.4843 61.4424 -62.2904 -47.1744 73.3397 -165.5811 -168.8667 -48.3526 72.7267 74.6592 -164.8267 -43.7474 50.0399 -70.8307 172.4666 171.3051 50.4345 -66.2682 -70.9018 168.2276 51.5249 -55.4217 65.593 -177.2821 65.0661 -173.9192 -56.7943 -177.6721 -56.6574 60.4676 56.573 169.8692 -63.9672 -64.503 48.7933 174.9569 178.6514 -68.0524 58.1112 -106.5079 10.9149 135.5899 137.1712 -105.406 19.269 10.8218 128.2446 -107.0805 64.689 -175.2339 -53.8794 178.5311 -61.3917 59.9628 -56.1341 63.9431 -174.7025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 169 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 29226 LenC2= 5641 LenP2D= 19176. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.58D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00306 0.00417 0.00558 0.00627 0.00891 0.01036 0.01181 0.01194 0.01475 0.02709 0.03020 0.04105 0.04330 0.04738 0.04778 0.04979 0.05125 0.05163 0.05310 0.05548 0.05619 0.05647 0.05871 0.06093 0.07376 0.07576 0.07867 0.07881 0.08018 0.08361 0.08590 0.09323 0.09933 0.10492 0.11089 0.11517 0.11813 0.12317 0.13453 0.14739 0.15778 0.15912 0.16001 0.16021 0.16049 0.16339 0.16555 0.16809 0.18370 0.19869 0.22138 0.22284 0.25001 0.25199 0.28005 0.28330 0.28592 0.29127 0.29513 0.30319 0.31816 0.32642 0.32701 0.32732 0.32852 0.32861 0.32963 0.33017 0.33149 0.33166 0.33352 0.33604 0.33918 0.34020 0.34053 0.34132 0.34223 0.34377 0.36194 0.37394 0.38101 0.39584 0.40488 0.41896 RFO step: Lambda=-5.18234055D-08. 1 2 0.00102415 0.00000054 0.00000035 0.00000005 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 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.75992 2.81505 2.76974 2.80584 2.77107 2.75961 2.90471 2.92410 2.08802 2.09191 2.09507 2.92661 2.09044 2.09017 2.90631 2.09399 2.09326 2.08359 2.09265 2.88807 2.90976 2.09326 2.10213 2.10432 2.08687 2.09018 2.08828 2.08162 2.10082 2.09990 1.96934 2.00093 1.95710 1.93734 1.89823 1.88126 1.94062 1.91875 1.88589 1.95552 1.96393 1.80022 1.85249 1.93337 1.96096 1.92282 1.90189 1.91968 1.90842 1.93162 1.87863 1.92005 1.91621 1.93161 1.91060 1.90709 1.87772 1.93698 1.81481 1.89702 1.95669 1.94218 1.91134 1.85168 1.92290 1.89600 1.95549 1.89965 1.93540 1.89317 1.92873 1.91718 1.90784 1.91976 1.89722 1.92911 1.93644 1.93518 1.87978 1.88449 1.89708 1.85724 1.94837 1.94604 1.90603 1.90899 1.89644 -1.11386 0.97201 3.08929 -1.00456 -3.11159 1.13673 -1.00018 3.13291 0.99967 2.61641 -1.54664 0.57661 3.05079 0.95964 -1.13359 3.13718 1.05916 -1.06568 -0.93176 1.21303 -2.95455 -3.07214 -0.92736 1.18825 1.17044 -2.96795 -0.85235 0.92705 -1.16667 3.06099 3.04271 0.94899 -1.10654 -1.15279 3.03667 0.98114 -0.96352 1.14017 -3.07274 1.12624 -3.05325 -0.98297 -3.09039 -0.98670 1.08358 0.99383 3.01476 -1.12110 -1.11324 0.90769 3.05501 3.11772 -1.14454 1.00278 -1.32754 0.77662 2.85844 2.85656 -1.32247 0.75935 0.70981 2.81397 -1.38739 0.98993 3.07404 -1.09926 3.04704 -1.15203 0.95785 -1.10974 0.97437 3.08426 0.00008 0.00001 -0.00004 -0.00005 -0.00002 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0.00000 -0.00014 -0.00015 -0.00022 0.00010 0.00009 0.00017 -0.00003 -0.00001 0.00000 0.00009 0.00010 0.00003 -0.00070 -0.00056 -0.00058 -0.00027 -0.00030 -0.00022 0.00001 0.00002 0.00008 0.00016 0.00017 0.00023 0.00011 0.00012 0.00018 0.00018 0.00023 0.00017 0.00004 0.00008 0.00003 0.00012 0.00016 0.00011 -0.00017 -0.00022 -0.00014 -0.00020 -0.00025 -0.00017 -0.00015 -0.00019 -0.00012 0.00004 0.00004 -0.00001 0.00005 0.00006 0.00001 -0.00003 -0.00002 -0.00007 0.00043 0.00031 0.00029 0.00042 0.00030 0.00028 0.00048 0.00037 0.00034 -0.00043 -0.00036 -0.00034 -0.00042 -0.00035 -0.00033 -0.00042 -0.00035 -0.00033 0.00018 0.00000 -0.00009 -0.00007 0.00001 0.00005 0.00007 0.00004 0.00004 -0.00005 -0.00004 0.00007 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00003 0.00008 0.00005 0.00006 -0.00001 -0.00002 -0.00002 0.00002 -0.00002 0.00003 0.00002 -0.00015 0.00008 0.00006 0.00002 0.00004 -0.00009 0.00008 -0.00007 0.00001 -0.00006 0.00011 -0.00016 0.00014 0.00000 -0.00004 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0.00008 0.00009 -0.00002 -0.00007 0.00006 -0.00012 -0.00016 -0.00004 -0.00009 -0.00013 0.00000 0.00013 0.00010 0.00005 0.00014 0.00010 0.00006 0.00009 0.00005 0.00001 0.00030 0.00046 0.00019 0.00017 0.00033 0.00006 0.00040 0.00056 0.00029 -0.00059 -0.00058 -0.00057 -0.00061 -0.00060 -0.00059 -0.00073 -0.00072 -0.00071 2.76019 2.81507 2.76953 2.80560 2.77092 2.75963 2.90475 2.92411 2.08805 2.09185 2.09506 2.92663 2.09043 2.09016 2.90632 2.09397 2.09324 2.08361 2.09268 2.88797 2.90993 2.09330 2.10222 2.10429 2.08685 2.09013 2.08831 2.08158 2.10085 2.09992 1.96924 2.00098 1.95710 1.93736 1.89821 1.88118 1.94061 1.91876 1.88597 1.95549 1.96401 1.80004 1.85263 1.93344 1.96088 1.92286 1.90181 1.91968 1.90836 1.93168 1.87865 1.92002 1.91623 1.93162 1.91057 1.90703 1.87781 1.93704 1.81473 1.89702 1.95673 1.94222 1.91126 1.85159 1.92305 1.89613 1.95549 1.89966 1.93521 1.89314 1.92893 1.91728 1.90771 1.91976 1.89707 1.92893 1.93630 1.93523 1.87995 1.88454 1.89714 1.85721 1.94842 1.94599 1.90602 1.90908 1.89640 -1.11420 0.97187 3.08899 -1.00456 -3.11163 1.13682 -1.00008 3.13285 0.99957 2.61708 -1.54594 0.57726 3.04924 0.95814 -1.13508 3.13670 1.05867 -1.06610 -0.93161 1.21328 -2.95417 -3.07199 -0.92710 1.18864 1.17057 -2.96773 -0.85199 0.92697 -1.16666 3.06100 3.04261 0.94897 -1.10655 -1.15280 3.03675 0.98124 -0.96355 1.14011 -3.07267 1.12612 -3.05341 -0.98300 -3.09048 -0.98683 1.08358 0.99396 3.01486 -1.12105 -1.11310 0.90779 3.05507 3.11781 -1.14448 1.00279 -1.32725 0.77707 2.85862 2.85673 -1.32214 0.75941 0.71021 2.81453 -1.38711 0.98934 3.07346 -1.09983 3.04643 -1.15264 0.95726 -1.11047 0.97365 3.08355 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000012 0.005226 0.001024 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.207524e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 3 4 4 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 5 8 5 9 10 12 5 6 13 14 15 7 16 17 8 18 19 20 21 10 11 22 23 24 25 26 27 28 29 30 1.4605 1.4897 1.4657 1.4848 1.4664 1.4603 1.5371 1.5474 1.1049 1.107 1.1087 1.5487 1.1062 1.1061 1.538 1.1081 1.1077 1.1026 1.1074 1.5283 1.5398 1.1077 1.1124 1.1136 1.1043 1.1061 1.1051 1.1015 1.1117 1.1112 -DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 5 5 10 5 5 5 6 6 13 1 1 1 2 2 4 4 4 4 7 7 16 6 6 6 8 8 18 1 1 1 7 7 20 2 2 2 10 10 11 3 3 3 9 9 23 9 9 9 25 25 26 3 3 3 28 28 29 1 2 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 12 12 12 12 12 12 8 9 12 6 13 14 13 14 14 2 4 15 4 15 15 7 16 17 16 17 17 8 18 19 18 19 19 7 20 21 20 21 21 10 11 22 11 22 22 9 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 112.8351 114.6449 112.1335 111.0014 108.7607 107.7884 111.1892 109.9365 108.0536 112.0432 112.5251 103.1451 106.1398 110.7742 112.3548 110.1694 108.97 109.9896 109.3444 110.6738 107.6373 110.011 109.7907 110.6728 109.4693 109.268 107.5856 110.9807 103.981 108.6912 112.1101 111.2789 109.5117 106.0936 110.1741 108.6328 112.0415 108.8419 110.8901 108.4705 110.508 109.8465 109.3111 109.9941 108.703 110.5297 110.9498 110.8775 107.7036 107.9731 108.6945 106.4118 111.6332 111.4999 109.2072 109.3771 108.6581 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 8 8 8 5 5 5 9 9 9 5 5 5 12 12 12 10 10 10 6 6 6 13 13 13 14 14 14 5 5 5 13 13 13 14 14 14 4 4 4 16 16 16 17 17 17 6 6 6 18 18 18 19 19 19 2 2 2 11 11 11 22 22 22 2 2 2 10 10 10 22 22 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 5 5 5 8 8 8 5 5 5 9 9 9 10 10 10 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 2 4 15 7 20 21 1 4 15 10 11 22 9 23 24 28 29 30 1 2 15 1 2 15 1 2 15 7 16 17 7 16 17 7 16 17 8 18 19 8 18 19 8 18 19 1 20 21 1 20 21 1 20 21 3 23 24 3 23 24 3 23 24 25 26 27 25 26 27 25 26 -63.8192 55.6922 177.0034 -57.5571 -178.2807 65.13 -57.3063 179.5027 57.2769 149.9094 -88.6161 33.0371 174.7973 54.9831 -64.9497 179.7474 60.6851 -61.0588 -53.3859 69.5015 -169.2834 -176.0209 -53.1335 68.0816 67.0616 -170.0511 -48.8359 53.1162 -66.8452 175.3816 174.3345 54.3731 -63.4001 -66.0501 173.9885 56.2154 -55.2058 65.3271 -176.0548 64.529 -174.9382 -56.32 -177.0665 -56.5336 62.0845 56.9424 172.7333 -64.2345 -63.7841 52.0068 175.039 178.632 -65.5771 57.4551 -76.0626 44.4968 163.7763 163.6688 -75.7718 43.5077 40.6692 161.2286 -79.4919 56.7187 176.1297 -62.9827 174.5823 -66.0067 54.8809 -63.5836 55.8274 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 156.09449999999998 AuxInfo=1/0/N:11,12,6,7,4,8,10,9,5,3,1,2/rA:30OOOCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s1s2s4;s4;s6;s1s7;s2;s3s9;s9;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.342507 0.000000 3.666787 3.166514 0.000000 2.478038 2.350695 4.979993 0.000000 1.418676 1.438256 4.020905 1.531507 0.000000 2.887014 2.974785 4.731901 1.533959 2.530841 0.000000 2.449843 3.554230 4.477473 2.525612 2.899727 1.534233 0.000000 1.451083 2.937700 3.311209 2.923659 2.433857 2.508368 1.528365 0.000000 2.769959 1.451212 2.346924 3.711390 2.459112 4.205846 4.421820 3.355465 0.000000 3.761914 2.349928 1.451480 4.514401 3.585664 4.550790 4.756274 3.780846 1.537929 0.000000 3.897690 2.402586 3.599929 4.556819 3.314925 5.371885 5.770728 4.764176 1.522842 2.552016 0.000000 4.929393 4.375082 1.437764 6.042174 5.291688 5.512209 5.230418 4.272683 3.685995 2.415118 4.829777 0.000000 3.401247 2.490830 5.400160 1.107784 2.166279 2.177846 3.483282 3.885014 3.930291 4.659422 4.521141 6.410708 0.000000 2.856219 3.304143 5.901111 1.106618 2.159663 2.181454 2.868854 3.427306 4.574820 5.521490 5.313820 7.005050 1.779628 0.000000 1.980324 2.095727 4.710484 2.243008 1.108756 3.520432 3.854181 3.309884 2.794483 4.186377 3.179897 6.072463 2.665336 2.484667 0.000000 3.308163 2.732233 4.167362 2.167004 2.858083 1.109479 2.175574 2.792311 3.876348 3.886679 5.074838 4.786071 2.443382 3.083953 3.920330 0.000000 3.889750 3.970677 5.761165 2.176765 3.485390 1.104728 2.180859 3.473974 5.266495 5.559682 6.364041 6.428123 2.558689 2.469219 4.367174 1.775900 0.000000 2.745896 4.268046 5.405164 2.817699 3.289116 2.176547 1.107319 2.170088 5.159273 5.697624 6.410377 6.229608 3.850853 2.717074 4.032745 3.092159 2.499034 0.000000 3.404809 4.347606 4.690098 3.489293 3.915920 2.182637 1.104917 2.172812 5.112071 5.150903 6.544411 5.153534 4.329097 3.869904 4.916160 2.499902 2.531509 1.771146 0.000000 1.992029 3.881485 3.703488 3.883085 3.287857 3.488416 2.208984 1.102934 4.035423 4.461071 5.401994 4.586842 4.901515 4.197244 3.968966 3.842646 4.348142 2.487425 2.609512 0.000000 2.076251 2.666919 2.301009 3.347854 2.747750 2.826177 2.208342 1.109265 2.839733 2.871243 4.351600 3.191343 4.102586 4.105031 3.693706 2.656111 3.844473 3.113732 2.543121 1.816265 0.000000 2.260332 2.109555 2.302116 3.945733 2.523264 4.386607 4.227889 2.907040 1.118086 2.192166 2.202832 3.738662 4.429660 4.651728 2.777432 4.250908 5.485539 4.846326 4.930810 3.324638 2.552550 0.000000 4.007387 2.319877 2.098094 4.183069 3.621613 4.030356 4.482355 3.842283 2.193146 1.105341 3.193496 2.674206 4.191328 5.265391 4.387534 3.182332 4.930149 5.499870 4.785012 4.689563 2.921473 2.982846 0.000000 4.751240 3.225184 2.089038 5.491927 4.521719 5.605480 5.856855 4.850230 2.215755 1.100839 2.625536 2.680951 5.520703 6.497269 4.976006 4.892436 6.589107 6.794671 6.227210 5.462291 3.931036 2.882502 1.810189 0.000000 3.800754 2.701202 4.407220 4.451144 3.165479 5.511307 5.896769 4.932304 2.170143 3.503322 1.096715 5.734189 4.444432 5.012909 2.669786 5.423150 6.466186 6.366519 6.793069 5.513289 4.759844 2.527532 4.093334 3.701228 0.000000 4.623912 3.371794 3.709857 5.585444 4.270880 6.311718 6.569207 5.414474 2.180586 2.838559 1.095018 4.828493 5.601691 6.335188 4.114156 5.966681 7.337666 7.227522 7.279110 5.913531 4.912767 2.589468 3.687420 2.552092 1.769168 0.000000 4.578309 2.623411 4.132024 4.689587 3.723612 5.511985 6.168554 5.363860 2.177193 2.822333 1.097134 5.199323 4.395782 5.508178 3.652629 5.097468 6.409279 6.862574 6.911718 6.136607 4.894699 3.117324 3.154835 2.753117 1.759661 1.777468 0.000000 5.098142 5.028154 1.990454 6.497682 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13230 0.85943 0.94160 0.88025 1.33325 0.96189 1.15557 0.49420 0.11438 0.36336 1.13232 0.85940 0.93745 0.91157 0.95425 1.33887 1.15129 0.14192 0.49230 0.38150 1.13237 0.85940 0.94425 0.90139 1.27086 0.97395 1.18151 0.43597 0.16940 0.41310 1.17425 0.81420 0.72584 0.61801 0.89483 0.89358 0.89158 0.16415 0.12319 0.13504 1.17454 0.81400 0.76707 0.49081 0.79762 0.84876 0.84979 0.03226 0.10844 0.12623 1.17427 0.81428 0.72379 0.61688 0.92844 0.85290 0.88556 0.21031 0.05546 0.14473 1.17426 0.81427 0.72479 0.60558 0.89166 0.89919 0.88493 0.13988 0.16098 0.09272 1.17437 0.81412 0.74452 0.61892 0.94879 0.72737 0.92460 0.12921 0.06838 0.17708 1.17442 0.81403 0.74910 0.53556 0.74562 0.91632 0.89683 -0.04678 0.04103 0.09646 1.17443 0.81407 0.75167 0.62476 0.95163 0.74515 0.89358 0.19384 0.03557 0.15158 1.17421 0.81429 0.72725 0.68772 0.91719 0.88439 0.92913 0.22060 0.15634 0.24241 1.17433 0.81430 0.75245 0.64418 0.90559 0.83119 0.91835 0.16128 0.12648 0.17232 0.50987 0.27184 0.51262 0.28568 0.52131 0.26952 0.51116 0.27475 0.51637 0.26848 0.51278 0.28523 0.51334 0.28920 0.51821 0.27341 0.50917 0.24343 0.50358 0.23335 0.51341 0.26621 0.52022 0.28260 0.51445 0.25997 0.51314 0.27329 0.51197 0.26185 0.51611 0.25313 0.51935 0.27553 0.51922 0.27762 -0.8426 0.7242 -1.6396 1.9806 -66.8824 -69.8346 -77.0140 -1.0099 0.7494 -2.6291 4.3612 1.4091 -5.7703 -1.0099 0.7494 -2.6291 -6.3386 28.5969 0.0237 -1.6470 10.3296 -8.4373 -1.4326 8.4811 6.4556 4.4800 -1719.1766 -968.1298 -364.6074 -17.8949 41.4700 -22.6054 45.2651 22.8199 52.0614 -441.2261 -365.1536 -214.8064 9.6253 16.9540 3.5401 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 0 156.09449999999998 AuxInfo=1/0/N:11,12,6,7,4,8,10,9,5,3,1,2/rA:30OOOCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s1s2s4;s4;s6;s1s7;s2;s3s9;s9;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.426524 0.000000 3.854537 2.965687 0.000000 2.493134 2.400720 4.926398 0.000000 1.460487 1.465684 3.983124 1.537105 0.000000 2.934416 2.981627 4.685419 1.547367 2.542022 0.000000 2.494998 3.575533 4.576211 2.538768 2.932079 1.548695 0.000000 1.489661 2.964107 3.508042 2.933746 2.457794 2.528612 1.537953 0.000000 2.934741 1.484785 2.430231 3.781161 2.483498 4.343038 4.615961 3.573508 0.000000 4.012886 2.407982 1.466386 4.745865 3.696554 4.901286 5.154806 4.151719 1.528303 0.000000 3.986190 2.480413 3.793424 4.516025 3.266762 5.422895 5.887771 4.931184 1.539781 2.544186 0.000000 5.227750 4.215463 1.460324 6.088650 5.328092 5.613233 5.528111 4.646848 3.753737 2.428260 4.961005 0.000000 3.426772 2.568835 5.311082 1.104932 2.162413 2.202540 3.508477 3.918178 3.985094 4.884290 4.456575 6.389360 0.000000 2.784027 3.350757 5.853967 1.106992 2.151229 2.188131 2.830868 3.365658 4.605023 5.709369 5.217751 7.069460 1.790093 0.000000 2.024504 2.128391 4.701963 2.210908 1.108661 3.516488 3.894417 3.355328 2.743005 4.184998 3.016607 6.101398 2.588488 2.452680 0.000000 3.344114 2.687194 4.026410 2.175067 2.830911 1.106212 2.181084 2.800162 3.997029 4.245639 5.146967 4.785438 2.493869 3.092136 3.878525 0.000000 3.934032 3.976321 5.698882 2.188124 3.499357 1.106071 2.198037 3.496400 5.390650 5.911726 6.386804 6.513301 2.566665 2.502780 4.360099 1.785650 0.000000 2.774715 4.307660 5.542678 2.823346 3.335452 2.188242 1.108089 2.174668 5.338459 6.065469 6.490728 6.564885 3.851607 2.665051 4.092042 3.096785 2.514823 0.000000 3.445906 4.338607 4.771182 3.507761 3.935997 2.199253 1.107705 2.171783 5.308703 5.577638 6.684349 5.471643 4.365610 3.851494 4.948108 2.506435 2.563361 1.787894 0.000000 2.056318 3.931389 4.001578 3.908418 3.351279 3.503579 2.203976 1.102590 4.282121 4.820778 5.619860 5.070453 4.942707 4.148501 4.077809 3.837796 4.363039 2.492804 2.574676 0.000000 2.121955 2.659044 2.479536 3.350125 2.745727 2.824327 2.197211 1.107384 3.087819 3.299575 4.584989 3.548138 4.143307 4.048915 3.715205 2.643404 3.844766 3.104268 2.512361 1.804889 0.000000 2.439867 2.117207 2.519330 4.019207 2.556149 4.533559 4.444443 3.150090 1.107704 2.157822 2.194152 3.948024 4.478716 4.679328 2.757470 4.363763 5.627346 5.059018 5.148575 3.619382 2.805334 0.000000 4.568717 2.515259 2.128536 4.722065 3.964096 4.811784 5.352617 4.629506 2.167386 1.112399 2.919476 2.662368 4.645042 5.771576 4.514466 3.999925 5.708198 6.319935 5.723807 5.446272 3.762662 3.060279 0.000000 4.846407 3.373787 2.121096 5.758282 4.598853 5.999774 6.195598 5.081522 2.177047 1.113559 2.674001 2.731554 5.863514 6.680686 4.914995 5.358845 7.017997 7.074395 6.613103 5.626915 4.243210 2.632925 1.808830 0.000000 3.801883 2.716502 4.603092 4.238692 3.011969 5.392057 5.868005 4.995730 2.187033 3.499471 1.104326 5.880378 4.183657 4.743009 2.408197 5.329305 6.302350 6.300901 6.786786 5.660819 4.892035 2.565173 3.862800 3.734083 0.000000 4.661348 3.445496 4.065994 5.537437 4.189654 6.392645 6.704910 5.586454 2.193678 2.859683 1.106074 5.133973 5.545838 6.198843 3.887365 6.098469 7.395673 7.303016 7.462079 6.129743 5.188869 2.523316 3.420690 2.552703 1.784885 0.000000 4.737757 2.771706 4.177167 4.755640 3.774303 5.635685 6.341861 5.569780 2.192005 2.770505 1.105071 5.147295 4.447722 5.542647 3.604217 5.231617 6.506341 7.009803 7.093770 6.375947 5.141762 3.113347 2.721683 2.893233 1.787135 1.796698 0.000000 5.415328 4.832763 2.062751 6.433485 5.750544 5.755565 5.421758 4.581049 4.491431 3.351611 5.822925 1.101545 6.869372 7.348728 6.599594 4.994919 6.611128 6.431959 5.182961 4.824575 3.515632 4.485056 3.663141 3.703449 6.664505 6.001242 6.110163 0.000000 5.972788 4.896297 2.136693 6.964679 6.066060 6.625669 6.545501 5.546805 4.144978 2.721708 5.122485 1.111707 7.218429 7.941227 6.715370 5.809857 7.554688 7.553879 6.538456 5.899057 4.478149 4.323503 3.034860 2.553265 6.124838 5.071148 5.290556 1.804173 0.000000 5.643315 4.283132 2.134671 6.045096 5.506985 5.488166 5.654740 5.033218 4.086688 2.722416 5.213195 1.111219 6.193463 7.091679 6.333581 4.522483 6.276402 6.743407 5.548270 5.620013 3.938140 4.523849 2.478125 3.155530 6.143177 5.526687 5.179476 1.805672 1.805859 0.000000 1.1676901 0.6465458 0.4994866 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= 155 155 155 155 155 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 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= 5886 NPrTT= 29226 LenC2= 5620 LenP2D= 18971. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.77D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 155 155 155 155 155 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -578.394601628812 -578.465377262497 -0.070775633685 -578.630593251266 -0.165215988769 -578.634957268307 -0.004364017041 -578.638747142947 -0.003789874640 -578.638811355384 -0.000064212437 -578.638822260594 -0.000010905211 -578.638763063329 0.000059197265 -578.638763294862 -0.000000231533 -578.638763354321 -0.000000059459 -578.638763439263 -0.000000084943 -578.638763441724 -0.000000002461 -578.638763441950 -0.000000000226 -578.638763441968 -0.000000000018 -578.638763441968 0.000000000000 -578.638763442 15 5.763954717930e+02 -2.970522787631e+03 1.006580590834e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016739. IVT= 93490 IEndB= 93490 NGot= 402653184 MDV= 327571314 LenX= 327571314 LenY= 327546537 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.31489675e-01 2.84916543e-01 -6.45070780e-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 8 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 0.009167265 -0.003755933 0.025756275 0.005610573 -0.001211514 -0.019384314 0.003565656 0.002052072 0.008089834 0.007973413 -0.010384492 -0.000470907 0.001703717 -0.011192711 -0.001785922 -0.001163575 0.002215573 -0.008154502 0.003465908 0.007800292 0.000573642 -0.002343051 0.009586021 0.000247865 -0.010860449 -0.006168981 -0.005588743 0.001552788 0.002280869 0.013988340 -0.001640569 -0.005244103 0.004272051 0.004947163 0.005565355 0.011435085 -0.001076957 -0.000051243 0.002903714 0.000315204 0.001151404 0.001215484 0.005163834 -0.002608404 -0.002729425 0.000541432 0.000130780 0.001710400 0.000950068 -0.000613100 -0.000455909 0.000042584 -0.001226307 0.001289373 -0.001441867 0.001748943 -0.000572315 -0.000902197 0.005718163 -0.004045053 0.002648201 0.005430228 -0.000118459 -0.005035789 -0.002093314 -0.007883874 0.001012676 -0.004967269 -0.002690069 -0.006109124 -0.004645072 -0.001498372 0.003546994 -0.002603996 0.004147872 -0.006399629 0.000699852 0.003619278 -0.001040804 -0.000203033 -0.005626062 -0.004247697 0.007655788 -0.003481056 -0.010719955 0.000617625 -0.003870374 0.000774188 0.004316508 -0.010893858 0.025756275 0.006003842 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -578.652938843568 -578.652962911849 -0.000024068281 -578.652962325871 0.000000585977 -578.652963244003 -0.000000918131 -578.652963249123 -0.000000005120 -578.652963254794 -0.000000005670 -578.652963255041 -0.000000000247 -578.652963255066 -0.000000000025 -578.652963255 8 5.758061884906e+02 -2.941099984168e+03 9.923092664731e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016739. IVT= 93490 IEndB= 93490 NGot= 402653184 MDV= 327571314 LenX= 327571314 LenY= 327546537 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.759164 -18.750681 -18.748103 -9.978680 -9.941725 -9.938500 -9.934440 -9.918062 -9.886555 -9.886269 -9.884095 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0.994491 1.007538 1.014543 1.026276 1.038050 1.061156 1.063816 1.093012 1.096672 1.112226 1.122703 1.141443 1.166308 1.184126 1.185414 1.215776 1.260465 1.274370 1.291485 1.305223 1.360054 1.378537 1.470262 1.696737 1.738626 1.851169 22.446417 22.494691 22.526798 22.562899 22.602880 22.618941 22.646290 22.669153 22.676579 41.524840 41.545163 41.585463 29.118386 29.117219 29.117444 15.961115 15.959280 15.958241 15.958789 15.958619 15.956619 15.956355 15.958567 15.957683 2.329500 2.491082 2.639043 1.515894 1.493904 1.594607 1.508660 1.596186 1.550252 1.593638 1.483008 1.362682 1.235698 1.228768 1.476867 1.264631 1.243062 1.276833 1.104385 1.219970 1.139133 1.264572 1.196526 1.205240 1.376124 1.331709 1.409181 1.586816 1.631800 1.227167 1.466066 2.058249 2.075901 2.210952 2.237978 2.298693 1.661260 1.876903 1.992258 1.444625 1.365697 1.207315 1.357667 1.254950 1.202578 1.270719 1.206319 1.330469 1.509820 1.335962 1.354362 1.428163 1.332450 1.160440 1.387185 1.229280 1.564186 1.193649 1.523422 1.435916 1.456865 1.239338 1.690507 1.355912 1.388412 1.534600 1.310424 1.336166 1.620094 1.252389 1.649400 1.846115 1.894585 1.504066 1.690687 1.736592 1.566183 1.614247 2.197203 2.129327 1.550546 1.851045 2.062218 2.220063 2.383575 2.171409 2.184426 2.275536 2.241071 1.799438 1.886203 1.827094 1.895029 2.405391 2.611730 2.597096 2.841734 2.779016 2.709562 2.951350 2.966411 2.902829 2.886835 2.975927 2.946992 2.874133 2.979541 2.855128 2.597848 2.840306 2.745796 2.712140 2.698647 2.734986 2.704840 2.649509 2.633328 2.651884 2.793005 2.872909 2.844361 2.804146 2.660343 2.893146 3.079372 2.965739 2.867764 2.902232 2.955382 5.217882 5.166153 5.259894 57.405588 57.410214 57.395153 57.405228 57.401676 57.396941 57.383669 57.389537 57.369061 105.848110 105.843870 105.846602 5.758061884906D+02 PT1340.600S 2017-12-19T10:02:59.000+01:00 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 29 30 O O O C C C C C C C C C H H H H H H H H H H H H H 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137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.75916 -18.75068 -18.74810 -9.97868 -9.94172 -9.93850 -9.93444 -9.91806 -9.88656 -9.88627 -9.88409 -9.88370 -0.94817 -0.92752 -0.88967 -0.71737 -0.70350 -0.66635 -0.63764 -0.58451 -0.56706 -0.55775 -0.52103 -0.48275 -0.44773 -0.43606 -0.43081 -0.40477 -0.39947 -0.39666 -0.38698 -0.36736 -0.36271 -0.35510 -0.35112 -0.33888 -0.33103 -0.31775 -0.31184 -0.30484 -0.28113 -0.28002 -0.27055 -0.26317 -0.22979 -0.20714 -0.20373 -0.19454 0.04901 0.07294 0.07985 0.09082 0.09969 0.11410 0.12043 0.12464 0.12754 0.12874 0.13384 0.14056 0.15301 0.15855 0.16622 0.16826 0.17422 0.17660 0.17921 0.18382 0.19296 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0.28684 0.51221 0.29208 0.51805 0.27656 0.50818 0.24031 0.51005 0.25166 0.51101 0.28698 0.51330 0.30516 0.51057 0.26207 0.50844 0.28072 0.50895 0.27121 0.51417 0.25454 0.51258 0.28753 0.51219 0.28381 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 O 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 -0.253315 -0.299807 -0.278405 -0.428639 -0.004606 -0.403729 -0.383915 -0.326919 0.067338 -0.289294 -0.718479 -0.497779 0.213430 0.201181 0.201721 0.223691 0.209339 0.200495 0.195717 0.205388 0.251509 0.238286 0.202009 0.181548 0.227363 0.210842 0.219848 0.231297 0.199887 0.204000 0.00000 -5.93450023e-01 5.32075892e-02 -5.41820766e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5084 0.1352 -1.3772 2.0470 -64.7052 -68.5206 -77.3472 -0.3260 0.0460 -2.3056 5.4858 1.6704 -7.1562 -0.3260 0.0460 -2.3056 -17.2496 23.0925 -0.1360 -2.9094 10.1480 -7.1272 -5.4816 7.7327 4.4490 7.4319 -1841.8168 -960.8502 -377.6440 -36.8082 2.4134 -38.6650 43.6944 -8.4707 59.7723 -460.8717 -384.2494 -220.4611 6.1418 11.8739 1.4188 0 -578.6529633 8.807E-9 2.37E-5 4.0785706,1.2418729,-5.3204435,-0.2423519,0.0341847,-1.7141768 C01 [X(C9H18O3)] -0.59345 0.0532076 -0.5418208 @ -0.000011202 0.000040108 0.000091449 -0.000011892 0.000018842 0.000049559 0.000006093 -0.000030372 0.000015731 0.000027924 -0.000003064 -0.000001210 -0.000042136 -0.000044789 -0.000096994 0.000010252 0.000011746 0.000000494 0.000011752 0.000023527 0.000005206 0.000011372 -0.000004152 -0.000014184 0.000051798 0.000020281 -0.000060183 0.000017346 0.000033759 0.000025650 -0.000015468 -0.000064569 0.000015776 0.000010408 0.000008005 -0.000007023 0.000001566 0.000004613 -0.000007805 -0.000015619 0.000013285 0.000004856 0.000011218 0.000007969 -0.000001108 0.000000478 0.000007975 0.000010418 -0.000000645 0.000011742 0.000010776 -0.000006811 0.000003207 0.000012945 -0.000013839 0.000001880 0.000017201 -0.000015343 -0.000001545 0.000012833 -0.000012318 0.000008222 0.000007664 -0.000012835 -0.000006035 0.000011698 -0.000007153 -0.000024499 -0.000024331 0.000007179 -0.000016285 -0.000017415 0.000013380 0.000011397 -0.000018815 0.000010108 0.000007857 -0.000019631 0.000001888 -0.000006851 -0.000019857 -0.000009379 -0.000016096 0.000009629 -0.000015431 -0.000009352 -0.000005755 -0.000002692 -0.000006806 -0.000007574 156.09449999999998 AuxInfo=1/0/N:11,12,6,7,4,8,10,9,5,3,1,2/rA:30OOOCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s1s2s4;s4;s6;s1s7;s2;s3s9;s9;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000233639 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C9H18O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 156.09449999999998 0 1 AuxInfo=1/0/N:11,12,6,7,4,8,10,9,5,3,1,2/rA:30OOOCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s1s2s4;s4;s6;s1s7;s2;s3s9;s9;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8537.inp" -scrdir="/scratch/" chk=000233639-Freq.chk nprocshared=4 mem=3GB #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 000233639 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 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 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000636 0.000114 0.056089 0.023953 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.034795e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 794.3315560332 156 360 156 48 48 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09449999999998 AuxInfo=1/0/N:11,12,6,7,4,8,10,9,5,3,1,2/rA:30OOOCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s1s2s4;s4;s6;s1s7;s2;s3s9;s9;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.426524 0.000000 3.854537 2.965687 0.000000 2.493134 2.400720 4.926398 0.000000 1.460487 1.465684 3.983124 1.537105 0.000000 2.934416 2.981627 4.685419 1.547367 2.542023 0.000000 2.494999 3.575533 4.576212 2.538768 2.932080 1.548694 0.000000 1.489662 2.964107 3.508042 2.933746 2.457795 2.528611 1.537953 0.000000 2.934740 1.484785 2.430231 3.781161 2.483497 4.343039 4.615961 3.573508 0.000000 4.012885 2.407982 1.466386 4.745866 3.696554 4.901286 5.154807 4.151719 1.528303 0.000000 3.986190 2.480413 3.793424 4.516025 3.266762 5.422895 5.887771 4.931184 1.539781 2.544186 0.000000 5.227750 4.215462 1.460325 6.088650 5.328092 5.613233 5.528111 4.646848 3.753737 2.428260 4.961005 0.000000 3.426772 2.568835 5.311082 1.104932 2.162413 2.202540 3.508477 3.918178 3.985094 4.884291 4.456575 6.389360 0.000000 2.784027 3.350757 5.853967 1.106992 2.151229 2.188131 2.830868 3.365658 4.605023 5.709370 5.217751 7.069460 1.790093 0.000000 2.024504 2.128391 4.701963 2.210908 1.108660 3.516488 3.894417 3.355328 2.743004 4.184998 3.016607 6.101398 2.588488 2.452680 0.000000 3.344114 2.687195 4.026411 2.175067 2.830911 1.106211 2.181084 2.800162 3.997029 4.245640 5.146968 4.785439 2.493870 3.092136 3.878525 0.000000 3.934032 3.976321 5.698882 2.188124 3.499357 1.106071 2.198036 3.496400 5.390651 5.911726 6.386804 6.513301 2.566665 2.502780 4.360099 1.785649 0.000000 2.774715 4.307660 5.542678 2.823346 3.335452 2.188241 1.108090 2.174668 5.338459 6.065470 6.490728 6.564885 3.851606 2.665051 4.092042 3.096784 2.514822 0.000000 3.445906 4.338607 4.771183 3.507762 3.935998 2.199253 1.107705 2.171784 5.308704 5.577639 6.684350 5.471643 4.365610 3.851495 4.948108 2.506435 2.563361 1.787894 0.000000 2.056318 3.931389 4.001579 3.908417 3.351279 3.503579 2.203976 1.102590 4.282121 4.820778 5.619860 5.070454 4.942707 4.148501 4.077809 3.837796 4.363039 2.492804 2.574676 0.000000 2.121955 2.659044 2.479536 3.350125 2.745728 2.824327 2.197212 1.107384 3.087819 3.299576 4.584990 3.548138 4.143308 4.048916 3.715205 2.643405 3.844766 3.104268 2.512361 1.804889 0.000000 2.439866 2.117207 2.519330 4.019206 2.556148 4.533558 4.444442 3.150089 1.107704 2.157821 2.194152 3.948024 4.478715 4.679327 2.757470 4.363763 5.627346 5.059018 5.148575 3.619382 2.805333 0.000000 4.568717 2.515259 2.128536 4.722065 3.964096 4.811784 5.352617 4.629505 2.167387 1.112399 2.919477 2.662367 4.645042 5.771576 4.514466 3.999926 5.708198 6.319934 5.723807 5.446272 3.762662 3.060278 0.000000 4.846406 3.373786 2.121096 5.758282 4.598852 5.999774 6.195597 5.081522 2.177047 1.113558 2.674000 2.731553 5.863514 6.680686 4.914995 5.358846 7.017997 7.074395 6.613104 5.626916 4.243210 2.632925 1.808830 0.000000 3.801883 2.716502 4.603092 4.238691 3.011968 5.392057 5.868005 4.995730 2.187032 3.499470 1.104326 5.880377 4.183657 4.743008 2.408196 5.329306 6.302349 6.300901 6.786787 5.660820 4.892036 2.565174 3.862800 3.734082 0.000000 4.661347 3.445496 4.065993 5.537437 4.189653 6.392645 6.704910 5.586454 2.193677 2.859683 1.106074 5.133973 5.545838 6.198842 3.887364 6.098469 7.395673 7.303015 7.462080 6.129743 5.188869 2.523316 3.420690 2.552703 1.784885 0.000000 4.737757 2.771706 4.177167 4.755640 3.774303 5.635685 6.341861 5.569780 2.192005 2.770505 1.105071 5.147296 4.447722 5.542646 3.604216 5.231617 6.506341 7.009803 7.093771 6.375948 5.141762 3.113348 2.721683 2.893234 1.787134 1.796699 0.000000 5.415327 4.832763 2.062751 6.433485 5.750544 5.755564 5.421758 4.581048 4.491431 3.351611 5.822925 1.101546 6.869372 7.348728 6.599593 4.994919 6.611127 6.431959 5.182960 4.824575 3.515632 4.485055 3.663141 3.703449 6.664505 6.001242 6.110163 0.000000 5.972787 4.896297 2.136692 6.964679 6.066060 6.625669 6.545501 5.546804 4.144979 2.721709 5.122485 1.111707 7.218429 7.941227 6.715370 5.809857 7.554688 7.553879 6.538456 5.899057 4.478149 4.323503 3.034860 2.553265 6.124838 5.071148 5.290557 1.804173 0.000000 5.643315 4.283132 2.134672 6.045097 5.506985 5.488166 5.654740 5.033218 4.086689 2.722416 5.213195 1.111218 6.193463 7.091679 6.333581 4.522483 6.276402 6.743408 5.548270 5.620014 3.938140 4.523849 2.478124 3.155529 6.143177 5.526687 5.179476 1.805672 1.805859 0.000000 C9H18O3 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 0 156.09449999999998 AuxInfo=1/0/N:11,12,6,7,4,8,10,9,5,3,1,2/rA:30OOOCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s1s2s4;s4;s6;s1s7;s2;s3s9;s9;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1676901 0.6465458 0.4994865 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= 5886 NPrTT= 29226 LenC2= 5620 LenP2D= 18971. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.77D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 155 155 155 155 155 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -578.420007684350 -578.485174000372 -0.065166316022 -578.642932162965 -0.157758162593 -578.647874920077 -0.004942757112 -578.652711692341 -0.004836772265 -578.652781955587 -0.000070263246 -578.652796917877 -0.000014962290 -578.652798551695 -0.000001633818 -578.652960341828 -0.000161790133 -578.652960616154 -0.000000274326 -578.652960629324 -0.000000013170 -578.652960711063 -0.000000081739 -578.652960711537 -0.000000000473 -578.652960711698 -0.000000000161 -578.652960711701 -0.000000000003 -578.652960711701 0.000000000000 -578.652960712 16 5.758061721879e+02 -2.941099831631e+03 9.923091426981e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77017003. IVT= 93754 IEndB= 93754 NGot= 402653184 MDV= 327571050 LenX= 327571050 LenY= 327546273 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76931992. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 5.57D-15 1.08D-09 XBig12= 8.87D+01 1.86D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 5.57D-15 1.08D-09 XBig12= 1.39D+01 4.53D-01. 90 vectors produced by pass 2 Test12= 5.57D-15 1.08D-09 XBig12= 3.97D-02 1.74D-02. 90 vectors produced by pass 3 Test12= 5.57D-15 1.08D-09 XBig12= 9.32D-06 1.92D-04. 39 vectors produced by pass 4 Test12= 5.57D-15 1.08D-09 XBig12= 3.40D-10 1.43D-06. 3 vectors produced by pass 5 Test12= 5.57D-15 1.08D-09 XBig12= 1.04D-14 1.28D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 402 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 106.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 115.736 2.894 112.412 0.547 -1.583 90.232 163.666 1.466 164.743 -4.085 -1.614 153.860 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1232.100S 2017-12-19T10:08:15.000+01:00 -18.75917 -18.75066 -18.74813 -9.97868 -9.94172 -9.93850 -9.93444 -9.91807 -9.88656 -9.88627 -9.88409 -9.88370 -0.94817 -0.92752 -0.88968 -0.71737 -0.70350 -0.66635 -0.63764 -0.58451 -0.56706 -0.55775 -0.52103 -0.48275 -0.44773 -0.43606 -0.43081 -0.40477 -0.39948 -0.39666 -0.38698 -0.36736 -0.36271 -0.35510 -0.35112 -0.33889 -0.33103 -0.31775 -0.31185 -0.30484 -0.28113 -0.28002 -0.27055 -0.26317 -0.22980 -0.20713 -0.20374 -0.19455 0.04902 0.07292 0.07985 0.09082 0.09969 0.11410 0.12043 0.12464 0.12754 0.12874 0.13384 0.14056 0.15301 0.15855 0.16622 0.16825 0.17422 0.17661 0.17921 0.18382 0.19296 0.19853 0.20802 0.21681 0.21774 0.22660 0.22743 0.23278 0.24333 0.24548 0.25868 0.27079 0.27637 0.29185 0.30168 0.31431 0.32347 0.32846 0.33446 0.34393 0.35361 0.36492 0.38312 0.39061 0.39730 0.40599 0.41085 0.43771 0.44030 0.45055 0.47827 0.48835 0.49297 0.51003 0.57468 0.60073 0.63677 0.68500 0.73241 0.81425 0.83798 0.84425 0.85566 0.87327 0.87640 0.89586 0.91890 0.94466 0.95651 0.98018 0.99450 1.00755 1.01455 1.02626 1.03805 1.06116 1.06381 1.09301 1.09667 1.11223 1.12270 1.14146 1.16630 1.18412 1.18541 1.21579 1.26047 1.27438 1.29148 1.30522 1.36006 1.37853 1.47027 1.69674 1.73864 1.85119 22.44642 22.49469 22.52679 22.56290 22.60288 22.61894 22.64629 22.66915 22.67658 41.52484 41.54515 41.58547 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 O 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 -0.253281 -0.299883 -0.278465 -0.428967 -0.004382 -0.403417 -0.383921 -0.327133 0.067494 -0.289232 -0.718484 -0.497718 0.213456 0.201219 0.201660 0.223628 0.209290 0.200510 0.195702 0.205428 0.251553 0.238211 0.201959 0.181570 0.227353 0.210850 0.219859 0.231256 0.199885 0.204000 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O C C C C C C C C C -0.253281 -0.299883 -0.278465 -0.014293 0.197278 0.029501 0.012292 0.129848 0.305705 0.094298 -0.060423 0.137422 0.00000 6.00724053e-01 -1.36462059e-01 -5.18883121e-01 1.15735804e+02 2.89390868e+00 1.12411767e+02 5.47246553e-01 -1.58333961e+00 9.02322813e+01 -12.7812 -0.0005 0.0003 0.0006 4.6475 15.9282 39.7708 51.1622 78.5109 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.1515 51.1573 78.4893 104.5660 118.7215 154.7397 178.4192 205.4360 225.0654 238.3452 266.7952 317.4406 343.1038 388.8519 408.1297 451.5257 476.2304 507.9694 552.0494 655.5646 768.5810 777.9136 829.0393 847.5060 870.9959 875.4695 900.8297 923.9634 937.1750 943.5924 1006.1441 1020.5825 1052.8592 1063.8025 1072.7905 1102.5913 1107.5163 1115.3768 1122.1637 1140.7751 1174.3202 1176.1872 1183.5701 1225.8097 1255.9222 1272.5148 1296.1680 1306.6083 1325.6745 1340.4542 1341.6820 1350.9784 1354.8692 1373.0096 1381.7181 1387.1293 1435.4300 1445.6347 1453.9288 1456.9423 1457.6996 1462.6606 1466.6924 1474.4974 1479.4128 1480.3323 2918.2830 2927.4866 2976.7427 2977.7268 2981.4945 2985.2537 2994.1729 2995.8206 2996.7835 3005.8628 3013.9284 3037.9731 3054.8502 3069.2950 3078.2051 3083.9834 3086.3012 3100.3868 3.3689 3.8270 3.0161 2.3027 3.3068 2.6423 2.2669 1.2515 1.3043 2.6775 2.0723 2.8020 2.3296 2.4216 3.7072 2.9527 3.4499 2.4280 3.0702 2.9769 4.2633 2.2318 1.8001 2.8642 2.5678 2.7447 2.4657 1.6012 1.6786 2.7388 2.4785 2.4815 1.9269 5.2753 2.1945 2.0802 2.0742 1.4101 1.9379 1.6965 1.6193 1.3433 1.4669 1.1804 1.2294 1.2117 1.2430 1.2942 1.3073 1.3811 1.3523 1.3787 1.3940 1.2580 1.3485 1.3019 1.1499 1.0918 1.0879 1.0676 1.0622 1.0865 1.0589 1.0475 1.0675 1.0864 1.0453 1.0443 1.1019 1.0600 1.0424 1.0727 1.0626 1.0993 1.0662 1.0689 1.0870 1.0992 1.1012 1.1028 1.0987 1.1047 1.1001 1.0971 0.0030 0.0059 0.0109 0.0148 0.0275 0.0373 0.0425 0.0311 0.0389 0.0896 0.0869 0.1664 0.1616 0.2157 0.3638 0.3547 0.4610 0.3691 0.5513 0.7538 1.4838 0.7957 0.7290 1.2121 1.1478 1.2394 1.1789 0.8054 0.8687 1.4367 1.4783 1.5229 1.2585 3.5174 1.4881 1.4900 1.4990 1.0336 1.4378 1.3008 1.3156 1.0949 1.2107 1.0450 1.1425 1.1560 1.2304 1.3018 1.3536 1.4621 1.4342 1.4825 1.5076 1.3972 1.5169 1.4760 1.3960 1.3443 1.3550 1.3352 1.3298 1.3696 1.3421 1.3418 1.3765 1.4027 5.2448 5.2730 5.7529 5.5378 5.4593 5.6324 5.6128 5.8132 5.6414 5.6902 5.8176 5.9771 6.0545 6.1213 6.1339 6.1902 6.1739 6.2133 0.2120 0.6907 8.6677 2.2387 4.3291 2.1363 0.2603 1.0630 3.5750 7.1568 2.9985 2.4835 4.4765 1.3621 14.4566 2.5349 8.0446 5.0045 1.1445 0.6221 22.9083 11.0650 1.0474 11.9023 9.7236 30.5252 54.9336 29.6578 2.9603 150.6038 41.5443 41.3401 18.4158 102.4522 45.0715 12.1856 25.4287 5.3704 8.7702 9.6919 20.7237 10.6472 11.6879 4.6535 7.0986 7.2354 22.6263 1.1410 3.7004 0.6774 2.1538 4.6418 0.4493 2.3773 11.1575 16.8089 0.5479 7.5669 11.1378 11.3482 8.4368 12.7684 14.3284 12.2248 3.0449 5.2270 50.2347 115.4058 44.3467 40.8740 14.5326 40.0950 45.0323 48.8363 43.6856 68.3611 18.2797 33.0501 43.9706 47.9292 39.7648 35.9147 32.1622 29.7589 8 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 -0.05 0.14 -0.02 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