Gaussian 09 GINC-KIMIK2023 CBGUSER 000275332 EM64L-G09RevD.01 26-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 174.13449999999995 0 1 AuxInfo=1/0/N:7,8,14,12,13,10,11,3,6,9,4,5,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,12.3,13.2/rA:31ON2CCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;;;s3;s1s3;s4;s4;s2s4;s5;s5;s10;s11;s12s13;s3;s3;s4;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3843.inp" -scrdir="/scratch/" chk=000275332.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 000275332 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 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 3 3 3 3 4 4 4 4 5 5 6 6 7 7 7 8 8 8 9 10 10 11 11 12 12 13 13 14 2 6 9 5 6 15 16 7 8 9 17 10 11 18 19 20 21 22 23 24 25 26 12 27 13 28 14 29 14 30 31 1.3929 1.4776 1.2972 1.5041 1.5275 1.1167 1.1085 1.5322 1.5322 1.5191 1.122 1.4019 1.4046 1.1016 1.1021 1.0955 1.0967 1.0958 1.0955 1.0968 1.0958 1.0968 1.3987 1.0874 1.3954 1.0919 1.3975 1.0886 1.3999 1.0886 1.0874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 5 5 5 6 6 15 7 7 7 8 8 9 3 3 10 1 1 1 3 3 18 4 4 4 20 20 21 4 4 4 23 23 24 2 2 4 5 5 12 5 5 13 10 10 14 11 11 14 12 12 13 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 6 9 6 15 16 15 16 16 8 9 17 9 17 17 10 11 11 3 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 4 26 26 12 27 27 13 28 28 14 29 29 14 30 30 13 31 31 108.3722 112.0319 112.9624 108.8705 111.2611 108.8396 109.4026 105.1836 111.7315 109.0855 108.5976 109.0693 108.5898 109.7483 120.4881 119.8442 119.6622 102.3414 108.5107 108.823 112.8886 113.7615 110.0709 112.1076 111.2013 111.0165 107.5042 107.3159 107.47 112.1133 111.1927 111.0174 107.514 107.3197 107.4583 118.2065 125.8146 115.9789 119.9681 120.3408 119.6911 120.1096 119.3268 120.5626 120.2873 119.7424 119.9703 120.1787 119.8905 119.9308 119.794 120.1452 120.0608 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 2 2 2 1 1 6 6 15 15 16 16 5 5 5 15 15 15 16 16 16 8 8 8 9 9 9 17 17 17 7 7 7 9 9 9 17 17 17 7 7 8 8 17 17 3 3 11 11 3 3 10 10 5 5 27 27 5 5 28 28 10 10 29 29 11 11 30 30 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 2 6 6 6 9 9 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 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 9 3 18 19 4 26 10 11 10 11 10 11 1 18 19 1 18 19 1 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 2 26 2 26 2 26 12 27 12 27 13 28 13 28 14 29 14 29 14 30 14 30 13 31 13 31 12 31 12 31 -179.7496 -179.2896 -59.7441 60.0234 -179.9657 0.0212 -126.51 54.3414 112.4623 -66.6863 -3.0052 177.8462 -91.7377 151.8302 25.4684 29.3076 -87.1246 146.5136 143.7371 27.305 -99.0568 -58.637 -179.0203 61.3774 62.0318 -58.3515 -177.9539 -178.3864 61.2303 -58.3721 58.6908 179.0846 -61.3329 -61.9874 58.4064 177.9889 178.4448 -61.1614 58.4211 119.0736 -60.9145 -118.6404 61.3715 0.207 -179.7811 -179.0799 0.9384 0.0703 -179.9115 179.1501 -1.2057 -0.0056 179.6386 -0.0543 179.9825 179.9275 -0.0356 -0.0755 179.9337 -179.7152 0.294 -0.0266 -179.9941 179.9365 -0.031 0.0916 -179.9409 -179.9176 0.0498 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 163 186 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= 7021 NPrTT= 35325 LenC2= 6201 LenP2D= 20287. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 9.55D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00043 0.00297 0.00335 0.00344 0.00444 0.00519 0.01521 0.01656 0.01760 0.02048 0.02088 0.02092 0.02104 0.02110 0.02115 0.02127 0.02273 0.04057 0.04104 0.04642 0.04706 0.05424 0.05487 0.05497 0.05592 0.05597 0.05606 0.05854 0.05922 0.09662 0.10947 0.12299 0.13133 0.13906 0.15946 0.15998 0.16000 0.16000 0.16000 0.16001 0.16008 0.16016 0.16034 0.16043 0.16049 0.17204 0.17617 0.21872 0.21907 0.21999 0.22095 0.22462 0.23410 0.23857 0.25530 0.26402 0.29030 0.29441 0.30017 0.30584 0.31425 0.32058 0.32854 0.33348 0.33382 0.33662 0.33903 0.34045 0.34063 0.34097 0.34154 0.34170 0.34187 0.34522 0.34959 0.34977 0.35058 0.35118 0.35546 0.41651 0.41779 0.45089 0.45453 0.45834 0.46082 0.48222 0.69589 RFO step: Lambda=-5.81550500D-09. 1 2 3 0.00347788 0.00000610 0.00000000 0.00000362 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 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 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 2.78814 2.79862 2.46988 2.88000 2.90951 2.09413 2.09140 2.93285 2.93289 2.86191 2.09131 2.68093 2.68467 2.09262 2.09010 2.09134 2.08695 2.08918 2.09149 2.08684 2.08921 2.08767 2.67281 2.07405 2.66896 2.06910 2.67063 2.07147 2.67400 2.07173 2.07111 1.87947 1.92532 2.00948 1.92833 1.91060 1.87673 1.87173 1.86043 1.93832 1.92178 1.90129 1.92077 1.90134 1.87914 2.10112 2.11489 2.06716 1.87414 1.89412 1.90786 1.93095 1.95239 1.90330 1.93688 1.94132 1.92466 1.88698 1.88188 1.89026 1.93673 1.94132 1.92454 1.88720 1.88180 1.89041 2.09260 2.12840 2.06219 2.11204 2.08403 2.08711 2.10616 2.07614 2.10083 2.09516 2.09217 2.09586 2.10113 2.08988 2.09218 2.08472 2.09884 2.09962 -3.14064 3.11700 -1.07831 0.99565 3.14147 0.00048 -2.02938 1.11734 2.12391 -1.01256 0.08024 -3.05622 -1.29896 2.92004 0.79427 0.85849 -1.20569 2.95172 2.85353 0.78934 -1.33643 -1.07009 3.11155 1.01405 1.06194 -1.03961 -3.13710 3.11896 1.01742 -1.08008 1.06487 -3.11659 -1.01899 -1.06775 1.03398 3.13158 -3.12421 -1.02249 1.07511 2.06435 -1.07782 -2.07645 1.06457 -0.00630 3.13471 -3.13692 0.00168 -0.00032 3.13828 3.13752 -0.01589 0.00096 3.13074 0.00035 3.14003 -3.13824 0.00144 -0.00164 3.14109 -3.13126 0.01148 -0.00101 3.13984 -3.14068 0.00016 0.00165 -3.13919 -3.14108 0.00126 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 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0.00073 0.00076 0.00087 0.00081 0.00084 0.00001 0.00002 0.00002 0.00001 0.00002 0.00002 0.00002 0.00003 0.00003 -0.00007 -0.00007 -0.00007 -0.00008 -0.00008 -0.00008 -0.00008 -0.00008 -0.00008 0.00001 -0.00012 0.00001 -0.00012 0.00001 -0.00012 -0.00027 -0.00027 -0.00007 -0.00007 0.00021 0.00016 0.00001 -0.00004 0.00009 0.00001 0.00009 0.00001 0.00003 0.00004 0.00008 0.00009 -0.00004 -0.00006 0.00004 0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00006 -0.00001 -0.00003 0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00005 -0.00003 0.00002 0.00000 0.00003 0.00003 0.00002 -0.00002 0.00002 -0.00003 0.00002 -0.00001 0.00006 -0.00005 -0.00001 -0.00001 0.00002 -0.00001 0.00005 -0.00004 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00003 0.00002 -0.00006 0.00001 -0.00002 0.00001 0.00001 0.00003 -0.00004 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00063 0.00058 0.00065 0.00064 0.00014 0.00037 0.00023 0.00021 0.00029 0.00027 0.00025 0.00023 0.00014 0.00010 0.00010 0.00007 0.00002 0.00003 0.00012 0.00008 0.00008 0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00003 -0.00003 -0.00003 -0.00004 0.00004 0.00005 0.00006 0.00007 0.00007 0.00008 0.00009 0.00010 0.00011 0.00000 -0.00023 0.00000 -0.00023 -0.00001 -0.00023 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00003 0.00000 -0.00002 0.00003 -0.00001 0.00002 -0.00002 0.00001 0.00000 0.00004 0.00002 -0.00003 -0.00001 0.00002 0.00003 -0.00004 -0.00009 -0.00003 -0.00003 0.00004 -0.00003 -0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00025 0.00005 0.00010 0.00005 -0.00004 0.00011 0.00002 -0.00001 0.00001 -0.00003 0.00001 -0.00001 0.00011 -0.00012 0.00001 -0.00006 0.00010 0.00001 0.00003 -0.00006 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00003 -0.00005 -0.00001 -0.00001 0.00002 0.00002 0.00005 -0.00007 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00035 -0.00044 -0.00038 -0.00033 0.00007 0.00044 0.00403 0.00380 0.00410 0.00388 0.00388 0.00365 0.00092 0.00082 0.00086 0.00085 0.00075 0.00079 0.00099 0.00088 0.00093 0.00003 0.00003 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00003 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 -0.00034 0.00001 -0.00035 0.00000 -0.00035 -0.00028 -0.00029 -0.00006 -0.00007 0.00021 0.00017 -0.00001 -0.00005 0.00008 -0.00002 0.00009 -0.00001 0.00006 0.00002 0.00011 0.00007 -0.00003 -0.00006 0.00007 0.00004 -0.00004 -0.00001 -0.00001 0.00003 2.78809 2.79853 2.46986 2.87998 2.90955 2.09409 2.09139 2.93283 2.93287 2.86194 2.09131 2.68092 2.68465 2.09263 2.09011 2.09135 2.08695 2.08919 2.09150 2.08685 2.08922 2.08768 2.67281 2.07405 2.66897 2.06910 2.67064 2.07148 2.67401 2.07173 2.07111 1.87946 1.92533 2.00923 1.92838 1.91070 1.87678 1.87169 1.86054 1.93834 1.92177 1.90130 1.92074 1.90136 1.87913 2.10123 2.11478 2.06717 1.87408 1.89422 1.90787 1.93098 1.95232 1.90329 1.93688 1.94132 1.92468 1.88698 1.88187 1.89026 1.93672 1.94133 1.92455 1.88721 1.88179 1.89040 2.09262 2.12843 2.06214 2.11203 2.08402 2.08713 2.10617 2.07619 2.10076 2.09516 2.09217 2.09585 2.10111 2.08989 2.09219 2.08473 2.09883 2.09962 -3.14028 3.11657 -1.07869 0.99532 3.14154 0.00092 -2.02535 1.12114 2.12801 -1.00868 0.08412 -3.05257 -1.29804 2.92086 0.79513 0.85935 -1.20494 2.95251 2.85452 0.79023 -1.33551 -1.07006 3.11158 1.01407 1.06194 -1.03961 -3.13711 3.11896 1.01741 -1.08010 1.06485 -3.11661 -1.01900 -1.06775 1.03397 3.13158 -3.12420 -1.02247 1.07513 2.06436 -1.07816 -2.07644 1.06422 -0.00630 3.13436 -3.13720 0.00139 -0.00038 3.13821 3.13773 -0.01572 0.00095 3.13069 0.00043 3.14001 -3.13815 0.00143 -0.00158 3.14111 -3.13115 0.01154 -0.00104 3.13978 -3.14061 0.00020 0.00161 -3.13920 -3.14108 0.00129 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.015200 0.003478 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -6.025022e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 3 3 3 3 4 4 4 4 5 5 6 6 7 7 7 8 8 8 9 10 10 11 11 12 12 13 13 14 2 6 9 5 6 15 16 7 8 9 17 10 11 18 19 20 21 22 23 24 25 26 12 27 13 28 14 29 14 30 31 1.4754 1.481 1.307 1.524 1.5396 1.1082 1.1067 1.552 1.552 1.5145 1.1067 1.4187 1.4207 1.1074 1.106 1.1067 1.1044 1.1055 1.1068 1.1043 1.1056 1.1047 1.4144 1.0975 1.4124 1.0949 1.4132 1.0962 1.415 1.0963 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 5 5 5 6 6 15 7 7 7 8 8 9 3 3 10 1 1 1 3 3 18 4 4 4 20 20 21 4 4 4 23 23 24 2 2 4 5 5 12 5 5 13 10 10 14 11 11 14 12 12 13 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 6 9 6 15 16 15 16 16 8 9 17 9 17 17 10 11 11 3 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 4 26 26 12 27 27 13 28 28 14 29 29 14 30 30 13 31 31 107.6858 110.3125 115.1348 110.485 109.4696 107.5288 107.242 106.5948 111.0575 110.1101 108.9358 110.0519 108.9388 107.667 120.385 121.1745 118.4398 107.3801 108.5251 109.3122 110.6352 111.8634 109.0512 110.9753 111.2295 110.2749 108.1162 107.824 108.304 110.9663 111.2297 110.2682 108.1288 107.8194 108.3123 119.8971 121.9481 118.1548 121.0109 119.4062 119.5826 120.6738 118.954 120.3687 120.0436 119.8723 120.0839 120.3859 119.7412 119.8729 119.4458 120.2547 120.2995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 2 2 2 1 1 6 6 15 15 16 16 5 5 5 15 15 15 16 16 16 8 8 8 9 9 9 17 17 17 7 7 7 9 9 9 17 17 17 7 7 8 8 17 17 3 3 11 11 3 3 10 10 5 5 27 27 5 5 28 28 10 10 29 29 11 11 30 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 2 6 6 6 9 9 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 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 9 3 18 19 4 26 10 11 10 11 10 11 1 18 19 1 18 19 1 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 2 26 2 26 2 26 12 27 12 27 13 28 13 28 14 29 14 29 14 30 14 30 13 31 13 31 12 31 12 -179.9453 178.5911 -61.7828 57.0464 179.9932 0.0276 -116.2751 64.0187 121.6909 -58.0153 4.5975 -175.1087 -74.4249 167.306 45.5081 49.188 -69.081 169.121 163.4952 45.2261 -76.5719 -61.3116 178.2784 58.1008 60.8448 -59.5652 -179.7428 178.7035 58.2936 -61.8841 61.0128 -178.5672 -58.3836 -61.1774 59.2425 179.4262 -179.0041 -58.5842 61.5994 118.2788 -61.7543 -118.9718 60.9951 -0.3611 179.6058 -179.7324 0.0961 -0.0182 179.8103 179.7667 -0.9102 0.0549 179.3781 0.0203 179.9105 -179.8079 0.0824 -0.0942 179.9711 -179.4077 0.6575 -0.0579 179.8994 -179.948 0.0094 0.0948 -179.8626 -179.9705 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.13449999999995 AuxInfo=1/0/N:7,8,14,12,13,10,11,3,6,9,4,5,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,12.3,13.2/rA:31ON2CCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;;;s3;s1s3;s4;s4;s2s4;s5;s5;s10;s11;s12s13;s3;s3;s4;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.392922 0.000000 2.341244 3.598701 0.000000 3.654625 2.419307 5.973732 0.000000 3.166763 4.379595 1.504124 6.651726 0.000000 1.477596 2.328293 1.527516 4.746317 2.527526 0.000000 4.541322 3.456239 6.816566 1.532163 7.679421 5.684795 0.000000 4.539363 3.452846 6.818882 1.532175 7.212664 5.678174 2.536429 0.000000 2.231249 1.297171 4.572418 1.519096 5.258322 3.504957 2.485409 2.485170 0.000000 4.520070 5.699501 2.523385 8.006136 1.401920 3.655552 9.048965 8.555410 6.638600 0.000000 3.150023 4.215286 2.517537 6.199817 1.404592 3.049469 7.333316 6.483287 4.853782 2.426365 0.000000 5.535533 6.653925 3.806542 8.832550 2.425007 4.814045 9.971645 9.179719 7.502610 1.398686 2.795716 0.000000 4.488182 5.438187 3.801207 7.238148 2.426238 4.370772 8.447750 7.291294 5.983947 2.798434 1.395436 2.420021 0.000000 5.526538 6.547695 4.307784 8.498907 2.803767 5.106902 9.708442 8.621228 7.226239 2.425026 2.422969 1.397455 1.399853 0.000000 2.323202 3.684927 1.116663 5.893939 2.143780 2.163762 6.554780 6.759926 4.415785 3.192193 2.856104 4.390259 4.151646 4.777807 0.000000 3.240652 4.383804 1.108546 6.777712 2.168068 2.165002 7.533001 7.739110 5.435546 2.623879 3.442902 4.019888 4.593626 4.825893 1.767552 0.000000 3.896680 2.512845 6.078955 1.122048 6.795697 4.688509 2.168654 2.168562 2.172212 8.080392 6.464271 8.937544 7.510071 8.689291 6.178219 6.783428 0.000000 2.104849 2.565845 2.203591 4.848156 3.448456 1.101610 5.607462 5.993575 3.778247 4.405804 4.131819 5.658289 5.445886 6.097278 2.721354 2.374765 4.642937 0.000000 2.109215 2.573064 2.214638 4.853926 2.637886 1.102113 6.005863 5.602549 3.782758 3.639081 2.951707 4.607107 4.085408 4.794024 3.058039 2.813835 4.652204 1.805966 0.000000 4.791032 3.932265 7.043356 2.193408 7.851779 6.089278 1.095504 2.803763 2.771944 9.244776 7.420722 10.125825 8.495902 9.796487 6.628099 7.815463 3.101536 6.121830 6.498933 0.000000 4.405234 3.409797 6.528814 2.183041 7.567432 5.414898 1.096710 3.494532 2.729290 8.898873 7.420765 9.936716 8.639360 9.825477 6.246108 7.116681 2.521584 5.151616 5.867731 1.767947 0.000000 5.540805 4.357381 7.818233 2.180057 8.665039 6.610670 1.095827 2.808846 3.450790 10.023918 8.292712 10.926274 9.365635 10.634316 7.611197 8.513826 2.499704 6.480137 6.842235 1.765103 1.767820 0.000000 4.788533 3.928723 7.045025 2.193465 7.378490 6.082287 2.804253 1.095472 2.771356 8.743908 6.549508 9.317372 7.302176 8.678844 6.837504 8.020648 3.101498 6.489106 6.113979 2.626672 3.811405 3.169430 0.000000 4.402216 3.404105 6.533382 2.182990 6.736345 5.403242 3.494524 1.096770 2.729320 8.020553 5.914216 8.531948 6.595504 7.902402 6.610248 7.485904 2.520925 5.848529 5.140040 3.811309 4.340310 3.816959 1.768081 0.000000 5.539287 4.354790 7.820538 2.180082 8.237730 6.605023 2.808511 1.095831 3.450634 9.562997 7.520775 10.179463 8.294316 9.611210 7.795617 8.704121 2.499926 6.830294 6.477156 3.168205 3.816964 2.636714 1.765123 1.767740 0.000000 2.494085 2.133259 4.705155 2.229439 5.302547 3.948077 2.816626 2.819859 1.096828 6.704270 4.780904 7.510458 5.861373 7.153507 4.320665 5.634657 3.134977 4.354841 4.356877 2.658865 3.132908 3.839690 2.662001 3.138615 3.842001 0.000000 4.983950 6.158374 2.737878 8.543258 2.165183 3.926093 9.504557 9.236498 7.183744 1.087420 3.415323 2.155351 3.885829 3.407204 3.425267 2.372030 8.548949 4.440980 4.021646 9.746684 9.237305 10.479299 9.475351 8.760040 10.227346 7.306757 0.000000 2.455470 3.406505 2.711040 5.212837 2.160406 2.839230 6.334723 5.455018 3.870208 3.412190 1.091865 3.887540 2.165382 3.416024 2.831929 3.788099 5.575189 3.923367 2.830076 6.382000 6.494291 7.292187 5.475615 4.943179 6.511177 3.738301 4.313666 0.000000 6.552427 7.669380 4.678458 9.881716 3.410065 5.727230 11.019725 10.243969 8.559106 2.156857 3.884294 1.088578 3.407207 2.158184 5.275187 4.696674 9.946616 6.485097 5.506487 11.191005 10.952816 11.971392 10.399124 9.578430 11.232612 8.584676 2.477356 4.976112 0.000000 4.925824 5.715900 4.671770 7.215664 3.412331 5.056370 8.455977 7.042658 6.068293 3.887069 2.155564 3.406611 1.088636 2.159967 4.920561 5.555549 7.561039 6.154128 4.718013 8.440706 8.780637 9.326295 6.968016 6.294888 8.013113 5.871018 4.974461 2.493150 4.306560 0.000000 6.536764 7.502755 5.395195 9.344245 3.891193 6.160318 10.590828 9.338328 8.122601 3.410493 3.407809 2.159089 2.160351 1.087426 5.841995 5.893286 9.544974 7.156499 5.781847 10.654098 10.770381 11.491627 9.362068 8.561398 10.301072 8.021415 4.304194 4.314494 2.487354 2.487745 0.000000 1.7104900 0.2390617 0.2157052 -9.90430 -9.89804 -9.89643 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 1.13250 0.85914 0.95953 0.93997 0.97153 1.27017 1.13858 0.20499 0.42483 0.36497 1.16012 0.82989 0.92970 0.75947 0.80657 0.90682 1.09503 -0.01711 0.23604 0.23287 1.17421 0.81416 0.72198 0.68067 0.88735 0.90174 0.90975 0.11097 0.18063 0.18731 1.17432 0.81419 0.72967 0.54688 0.84924 0.86651 0.90904 0.04447 0.03270 0.13260 1.17439 0.81398 0.76014 0.36134 0.91218 0.91243 0.76954 -0.15333 -0.20820 0.18241 1.17446 0.81407 0.75584 0.60119 0.82064 0.90936 0.84712 0.08220 0.17325 0.09486 1.17424 0.81433 0.72756 0.67980 0.89378 0.91785 0.90679 0.17790 0.22062 0.18818 1.17424 0.81433 0.72759 0.67980 0.92724 0.86602 0.92514 0.23940 0.12210 0.22537 1.17442 0.81412 0.77334 0.46157 0.88304 0.78861 0.91200 0.07041 0.18419 0.19660 1.17437 0.81403 0.75273 0.53223 0.91354 0.93596 0.78004 0.09398 0.21510 0.24540 1.17435 0.81403 0.75205 0.54429 0.94359 0.91681 0.77354 0.19892 0.02414 0.23703 1.17439 0.81413 0.75654 0.50347 0.93250 0.91994 0.76809 0.15575 -0.04322 0.23690 1.17439 0.81411 0.75566 0.51032 0.91542 0.94096 0.76522 -0.02755 0.14785 0.23370 1.17438 0.81416 0.75499 0.51689 0.92078 0.92859 0.77360 0.06548 0.07504 0.22937 0.50200 0.26126 0.51254 0.27943 0.50781 0.26725 0.51753 0.26269 0.51420 0.25728 0.51430 0.27720 0.51377 0.25305 0.51446 0.26384 0.51432 0.27734 0.51374 0.25282 0.51444 0.26372 0.51170 0.25166 0.52105 0.24177 0.51501 0.21807 0.52017 0.25265 0.52007 0.25304 0.52013 0.24934 0.7757 -0.0315 -0.1881 0.7988 -74.8745 -78.3061 -87.2447 3.6734 -3.8381 -1.8382 5.2673 1.8356 -7.1029 3.6734 -3.8381 -1.8382 -15.6942 -9.5002 -8.3156 -24.6012 8.6182 7.6362 4.1067 -3.3406 -0.2678 2.4829 -5420.8017 -790.7401 -205.6956 -46.6188 50.5347 -84.0050 5.3094 98.4818 17.0033 -1065.6508 -1047.7533 -178.0840 1.6379 32.9287 -5.1628 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 0 174.13449999999995 AuxInfo=1/0/N:7,8,14,12,13,10,11,3,6,9,4,5,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,12.3,13.2/rA:31ON2CCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;;;s3;s1s3;s4;s4;s2s4;s5;s5;s10;s11;s12s13;s3;s3;s4;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.475418 0.000000 2.434335 3.737967 0.000000 3.727912 2.444401 6.130672 0.000000 3.125307 4.430099 1.524031 6.674550 0.000000 1.480965 2.386992 1.539648 4.831222 2.585829 0.000000 4.625584 3.501425 6.998266 1.551995 7.703167 5.777957 0.000000 4.627368 3.505617 6.987584 1.552018 7.230700 5.782205 2.558980 0.000000 2.285599 1.307006 4.718424 1.514459 5.251553 3.551341 2.513672 2.512798 0.000000 4.448543 5.653368 2.553934 7.920152 1.418685 3.651746 9.024548 8.412445 6.552929 0.000000 3.114879 4.358932 2.565642 6.275278 1.420667 3.228589 7.313914 6.594154 4.860551 2.439395 0.000000 5.445687 6.598489 3.860246 8.695031 2.465915 4.857694 9.873937 8.967780 7.365220 1.414388 2.824194 0.000000 4.418091 5.524754 3.863836 7.223596 2.461758 4.543691 8.334412 7.284215 5.904755 2.816997 1.412354 2.442473 0.000000 5.437931 6.548116 4.376844 8.389490 2.852856 5.225968 9.569072 8.461960 7.089357 2.449331 2.453325 1.413235 1.415020 0.000000 2.554375 3.949693 1.108163 6.205550 2.175497 2.150883 6.862337 7.137719 4.743151 3.289998 2.868152 4.506310 4.203960 4.876932 0.000000 3.363907 4.512977 1.106721 6.949109 2.161449 2.146039 7.794071 7.883931 5.607344 2.618286 3.464339 4.030464 4.622093 4.853784 1.775780 0.000000 3.960138 2.503029 6.214951 1.106676 6.849292 4.775537 2.179024 2.179082 2.129695 8.001110 6.638922 8.837816 7.621835 8.672218 6.425410 6.906007 0.000000 2.112254 2.624079 2.190543 4.954051 3.522711 1.107365 5.715005 6.120562 3.829034 4.475199 4.279656 5.774090 5.620024 6.260266 2.555928 2.397190 4.763512 0.000000 2.121316 2.595403 2.205023 4.923667 2.779626 1.106031 6.081370 5.706737 3.812544 3.580433 3.411849 4.661945 4.529570 5.063423 3.085974 2.619810 4.715574 1.802534 0.000000 4.825179 3.955099 7.183616 2.205246 7.795435 6.130801 1.106688 2.829785 2.784539 9.165604 7.255815 9.947913 8.216746 9.527244 6.921951 8.061198 3.106437 6.172017 6.537199 0.000000 4.515105 3.466935 6.737705 2.206713 7.635684 5.525719 1.104365 3.526457 2.777180 8.956235 7.420358 9.929977 8.565617 9.759931 6.534131 7.436113 2.522615 5.269190 5.946109 1.790097 0.000000 5.639902 4.410722 8.014751 2.195462 8.707415 6.729843 1.105544 2.792774 3.475409 9.999108 8.312497 10.825639 9.285481 10.506151 7.927903 8.781474 2.532096 6.628463 6.938949 1.787735 1.791294 0.000000 4.830454 3.961724 7.176758 2.205213 7.316247 6.138517 2.827272 1.106769 2.786033 8.546020 6.506986 9.020410 7.113227 8.377273 7.208214 8.155003 3.106512 6.565330 6.181281 2.647827 3.848087 3.159928 0.000000 4.515465 3.472548 6.715938 2.206694 6.795144 5.531282 3.526463 1.104311 2.773507 7.866732 6.153605 8.325032 6.724531 7.810615 7.018195 7.594306 2.524501 5.997417 5.270270 3.848795 4.383140 3.805779 1.790262 0.000000 5.640622 4.412859 8.004243 2.195410 8.289245 6.731990 2.794940 1.105565 3.474725 9.446190 7.683154 10.000600 8.350499 9.502826 8.168007 8.860247 2.530194 6.981177 6.609338 3.167149 3.806096 2.572665 1.787764 1.791360 0.000000 2.444833 2.111118 4.772620 2.256760 5.159798 3.901561 2.886288 2.879441 1.104746 6.525010 4.547146 7.247354 5.528155 6.823308 4.617595 5.767214 3.120781 4.314898 4.316824 2.713619 3.220147 3.904896 2.708723 3.206012 3.900902 0.000000 4.923806 6.073369 2.751904 8.439579 2.178599 3.850957 9.513766 9.058357 7.103402 1.097540 3.435446 2.176650 3.914523 3.440725 3.533200 2.350674 8.409435 4.458330 3.763161 9.738172 9.342645 10.476534 9.282036 8.529595 10.061042 7.184855 0.000000 2.493247 3.702482 2.761441 5.435069 2.173297 3.091299 6.375402 5.776271 3.997824 3.429577 1.094920 3.919071 2.181103 3.446711 2.798063 3.823505 5.921492 4.089017 3.456826 6.238985 6.510948 7.392174 5.606740 5.465887 6.879521 3.547214 4.337342 0.000000 6.455361 7.572124 4.731762 9.692751 3.454912 5.741908 10.901827 9.953234 8.391357 2.178653 3.920352 1.096177 3.438371 2.179890 5.408422 4.705106 9.777192 6.589031 5.469641 11.010067 10.943731 11.838126 10.041570 9.264128 10.964901 8.317199 2.502194 5.015220 0.000000 4.864492 5.848407 4.739722 7.231923 3.451516 5.267354 8.307282 7.099243 5.996527 3.913298 2.175519 3.436787 1.096310 2.179338 4.959505 5.592516 7.746719 6.350530 5.270079 8.081267 8.655208 9.223258 6.789582 6.555545 8.146594 5.488236 5.010829 2.509798 4.346090 0.000000 6.442473 7.492612 5.472823 9.199736 3.948839 6.290002 10.405361 9.129880 7.955975 3.444048 3.446834 2.181561 2.183649 1.095984 5.952100 5.928342 9.508321 7.335557 6.070690 10.325339 10.666563 11.312847 8.994382 8.428135 10.145292 7.650969 4.346975 4.353385 2.514920 2.514017 0.000000 1.4898368 0.2416467 0.2176897 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= 168 168 168 168 168 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 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= 7021 NPrTT= 35325 LenC2= 6198 LenP2D= 20239. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.05D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 168 168 168 168 168 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -596.311122694555 -596.389387994556 -0.078265300001 -596.529484350681 -0.140096356125 -596.205979797096 0.323504553585 -596.538607297244 -0.332627500148 -596.578920898673 -0.040313601429 -596.579327090961 -0.000406192287 -596.579361540459 -0.000034449499 -596.579371449920 -0.000009909461 -596.579475326800 -0.000103876880 -596.579475392462 -0.000000065662 -596.579475454080 -0.000000061618 -596.579475523717 -0.000000069637 -596.579475535629 -0.000000011912 -596.579475536336 -0.000000000707 -596.579475536373 -0.000000000037 -596.579475536367 0.000000000006 -596.579475536 17 5.941277387886e+02 -3.032325972322e+03 1.019680218920e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699053. IVT= 111528 IEndB= 111528 NGot= 939524096 MDV= 823504644 LenX= 823504644 LenY= 823473927 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.05181434e-01 -1.23859616e-02 -7.39978050e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.024470620 -0.005363201 -0.012526691 0.024530735 0.005008982 0.015328485 -0.004813408 -0.013531516 -0.001667134 -0.004981733 -0.004481419 0.006363808 0.002738324 -0.009007750 -0.002099758 0.000947219 -0.001742374 -0.010760464 0.005126643 -0.004472270 -0.000122544 0.000893518 0.005858127 0.003467929 0.019686014 0.004736033 0.009441311 -0.002202988 -0.002128945 0.000647558 0.007594750 0.002950231 -0.001677719 -0.010587876 -0.002202603 0.002880903 0.002105866 0.009518190 -0.001210526 -0.006481738 0.007821992 0.000378815 0.002987577 -0.000471153 0.006430921 -0.001746065 0.002743121 0.001182626 -0.004407060 0.001562798 -0.009384473 0.001154463 -0.001897918 0.001160688 -0.001684651 -0.000766743 0.001891390 -0.001190107 0.003154911 -0.006853074 -0.001009447 -0.005353772 0.000360242 0.005998940 0.002104343 0.002739612 -0.000415668 0.001271729 -0.007534062 -0.004028706 0.002067686 0.003005795 0.006373355 0.001121006 0.002378427 -0.005715573 -0.000806440 -0.004220020 -0.000745344 -0.006222390 0.000902685 0.002250028 0.000056077 -0.001225988 -0.005122013 -0.000724135 0.001357979 0.001263348 0.004973274 -0.001010453 -0.004047785 0.004224127 0.000373735 0.024530735 0.006388544 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -596.588962024931 -596.589162639316 -0.000200614385 -596.589163277403 -0.000000638087 -596.589247895873 -0.000084618470 -596.589247731845 0.000000164028 -596.589248166648 -0.000000434803 -596.589248205730 -0.000000039082 -596.589248229005 -0.000000023274 -596.589248231340 -0.000000002335 -596.589248231364 -0.000000000024 -596.589248231369 -0.000000000005 -596.589248231 11 5.934864420969e+02 -3.013920253732e+03 1.010925501563e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699053. IVT= 111528 IEndB= 111528 NGot= 939524096 MDV= 823504644 LenX= 823504644 LenY= 823473927 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.789327 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0.425672 0.436546 0.438348 0.459309 0.459406 0.479494 0.496090 0.502378 0.505861 0.533174 0.549569 0.582280 0.611421 0.613910 0.633874 0.640822 0.665513 0.675283 0.678266 0.711085 0.756142 0.804482 0.819857 0.859287 0.895567 0.899396 0.916783 0.931705 0.944925 0.952515 0.969550 0.987194 1.031684 1.032391 1.042315 1.058603 1.062062 1.074877 1.098913 1.115478 1.120659 1.127855 1.146273 1.156152 1.176084 1.189359 1.229234 1.277303 1.332850 1.334214 1.371078 1.434862 1.498189 1.714474 22.315259 22.448931 22.517948 22.562158 22.566236 22.586776 22.614947 22.640504 22.652853 22.674573 22.687152 22.785330 31.458499 41.502799 29.117658 22.047788 15.958896 15.953601 15.959233 15.956160 15.956270 15.956062 15.956070 15.956108 15.955335 15.954747 15.957319 15.957380 2.439226 2.015739 1.502143 1.442121 1.602749 1.604638 1.656048 1.351143 1.569326 1.600577 1.437925 1.422947 1.253895 1.592143 1.004241 1.177092 1.217955 1.285533 1.237641 1.147063 1.088457 1.375210 1.212439 1.296475 1.040599 1.377671 1.423187 1.238564 1.315511 1.250944 1.388575 1.186300 1.380216 1.455483 2.055873 1.144984 1.192023 2.117940 1.818697 1.394609 1.409188 2.836057 1.641229 1.363614 1.298409 1.232431 0.985531 1.155195 1.235811 1.218797 1.423308 1.095874 1.195658 0.956575 1.153893 1.394675 1.298901 1.070861 1.218825 1.117393 1.191476 1.180823 1.355745 1.299534 1.332107 0.979195 1.275081 1.175608 1.162142 1.250940 1.362827 1.327043 1.354507 1.360885 1.301299 1.333671 1.423262 1.231255 1.398192 1.478724 1.783246 1.585503 1.760430 1.913283 1.862105 1.754860 1.788395 1.492882 1.855061 1.803924 1.997531 1.921495 2.322757 1.818964 2.012520 2.359086 2.335299 1.880726 1.887470 1.628703 1.791283 2.587519 2.483840 2.273862 2.032633 2.065392 2.793788 2.344302 2.076912 1.835748 2.264641 2.574677 2.604026 2.572029 2.602292 2.799367 3.035465 2.896659 2.938154 2.974780 3.166756 3.001469 2.919776 2.906863 2.790107 2.940887 2.986666 2.737462 2.843656 2.548565 2.799189 2.610715 2.735413 2.639718 2.686955 2.629523 2.666812 2.604516 2.535528 2.733866 2.749809 2.758288 2.891159 3.782268 2.934914 5.088486 57.409412 57.413160 57.409098 57.406681 57.400231 57.403359 57.397006 57.398187 57.374570 57.385632 57.392947 57.381474 80.067320 105.846840 5.934864420969D+02 PT2139.300S 2018-04-26T04:06:23.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.266215 0.060589 -0.568762 -0.099627 0.475123 -0.272985 -0.701039 -0.701238 -0.258302 -0.457360 -0.378748 -0.218470 -0.230061 -0.253269 0.236739 0.208029 0.224936 0.219779 0.228524 0.208505 0.233185 0.221698 0.208336 0.233447 0.221843 0.236642 0.237175 0.266926 0.227176 0.226891 0.230533 0.00000 -9.90813 -9.90205 -9.89977 -9.89870 -9.89829 -9.89818 -9.89271 -9.89023 -9.88997 -0.96491 -0.80232 -0.76904 -0.72157 -0.69924 -0.66522 -0.64336 -0.61952 -0.57132 -0.54741 -0.53737 -0.51219 -0.49697 -0.46040 -0.45256 -0.41465 -0.40631 -0.40134 -0.39200 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1.33421 1.37108 1.43486 1.49819 1.71447 22.31526 22.44893 22.51795 22.56216 22.56624 22.58678 22.61495 22.64050 22.65285 22.67457 22.68715 22.78533 31.45850 41.50280 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.78933 -14.04102 -9.94014 -9.93007 -9.91675 -9.90813 -9.90205 -9.89977 -9.89870 -9.89829 -9.89818 -9.89271 -9.89023 -9.88997 -0.96491 -0.80232 -0.76904 -0.72157 -0.69924 -0.66522 -0.64336 -0.61952 -0.57132 -0.54741 -0.53737 -0.51219 -0.49697 -0.46040 -0.45256 -0.41465 -0.40631 -0.40134 -0.39200 -0.38954 -0.37332 -0.36696 -0.36386 -0.34644 -0.34234 -0.33700 -0.32809 -0.31416 -0.30578 -0.30364 -0.29855 -0.29450 -0.28866 -0.28286 -0.22415 -0.21822 -0.21140 -0.20069 -0.04209 -0.03057 -0.02909 0.02784 0.08397 0.09834 0.09962 0.10597 0.11298 0.11664 0.11977 0.12751 0.13189 0.13578 0.14444 0.14760 0.15295 0.16413 0.16769 0.17190 0.17495 0.18171 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 1.13258 0.85912 0.96308 0.94589 0.95443 1.24248 1.14745 0.23738 0.40983 0.39012 1.16028 0.82976 0.93725 0.79621 0.77731 0.94255 1.02989 0.01934 0.22621 0.24219 1.17423 0.81417 0.72183 0.68488 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0.51285 0.26853 0.50978 0.28345 0.51059 0.25810 0.51034 0.27138 0.50976 0.28401 0.51048 0.25677 0.51034 0.27148 0.50846 0.25380 0.51698 0.25571 0.51350 0.22728 0.51648 0.26077 0.51651 0.26203 0.51624 0.25816 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 N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.282355 0.039004 -0.570704 -0.111869 0.470344 -0.250493 -0.683928 -0.683995 -0.222106 -0.439656 -0.373111 -0.218085 -0.225718 -0.246683 0.228953 0.206665 0.228750 0.208764 0.218615 0.206770 0.231306 0.218279 0.206227 0.232758 0.218179 0.237749 0.227308 0.259224 0.222756 0.221458 0.225594 0.00000 4.55464098e-01 5.59282090e-02 -5.74058772e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1577 0.1422 -0.1459 1.1755 -74.2270 -78.4020 -86.1296 3.7905 -4.8799 -2.8602 5.3592 1.1842 -6.5434 3.7905 -4.8799 -2.8602 3.1297 -10.0777 -4.0464 -24.3262 16.4778 18.8913 -2.5438 -1.6656 -2.2272 6.0970 -5346.8912 -854.4221 -270.6884 -72.1734 -17.0119 -90.4911 9.3721 68.0572 26.4064 -1056.9434 -1019.4080 -191.0987 0.6923 23.3663 -4.6683 0 -596.5892482 8.093E-9 5.569E-6 3.9844373,0.8804213,-4.8648586,2.8181747,-3.6280531,-2.1264966 C01 [X(C12H17N1O1)] 0.4554641 0.0559282 -0.0574059 @ 0.000016597 -0.000001195 0.000001619 -0.000020536 0.000005873 -0.000009144 0.000008150 -0.000008210 -0.000004367 0.000007935 0.000004476 0.000001305 -0.000011444 -0.000003471 0.000006943 0.000002490 0.000000429 -0.000006082 -0.000001896 -0.000009360 0.000001869 -0.000004028 -0.000006534 0.000003315 0.000000744 -0.000022935 0.000008258 -0.000000355 0.000015256 -0.000005713 0.000001270 -0.000004904 -0.000001303 0.000003797 -0.000001285 0.000002164 -0.000005547 0.000003386 -0.000001092 0.000006560 0.000005943 -0.000001145 0.000000029 0.000004248 -0.000002491 0.000000521 0.000006689 -0.000000673 -0.000003181 -0.000003115 -0.000000197 0.000000462 0.000001758 0.000001870 -0.000003028 -0.000000833 0.000004874 -0.000000002 0.000000870 -0.000001758 -0.000001105 -0.000001554 0.000001148 0.000002449 -0.000000150 0.000001305 0.000001146 -0.000001800 -0.000001940 0.000001185 -0.000001726 0.000001897 0.000002751 -0.000002969 0.000000854 -0.000006070 0.000011267 -0.000000017 0.000000197 -0.000001494 0.000000836 0.000000717 0.000003783 -0.000000291 -0.000001962 0.000002332 -0.000001649 0.000002831 0.000002206 -0.000000464 -0.000000677 0.000003019 0.000000067 174.13449999999995 AuxInfo=1/0/N:7,8,14,12,13,10,11,3,6,9,4,5,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,12.3,13.2/rA:31ON2CCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;;;s3;s1s3;s4;s4;s2s4;s5;s5;s10;s11;s12s13;s3;s3;s4;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000275332 EM64L-G09RevD.01 26-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H17NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 174.13449999999995 0 1 AuxInfo=1/0/N:7,8,14,12,13,10,11,3,6,9,4,5,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,12.3,13.2/rA:31ON2CCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;;;s3;s1s3;s4;s4;s2s4;s5;s5;s10;s11;s12s13;s3;s3;s4;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4622.inp" -scrdir="/scratch/" chk=000275332-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 000275332 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 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 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 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| 0.000121 0.000027 0.086484 0.031093 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.370570e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 812.9190898204 174 404 174 52 52 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 0 174.13449999999995 AuxInfo=1/0/N:7,8,14,12,13,10,11,3,6,9,4,5,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,12.3,13.2/rA:31ON2CCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;;;s3;s1s3;s4;s4;s2s4;s5;s5;s10;s11;s12s13;s3;s3;s4;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.475418 0.000000 2.434335 3.737967 0.000000 3.727912 2.444401 6.130671 0.000000 3.125307 4.430099 1.524031 6.674550 0.000000 1.480965 2.386992 1.539647 4.831222 2.585828 0.000000 4.625584 3.501425 6.998266 1.551995 7.703167 5.777957 0.000000 4.627369 3.505618 6.987584 1.552018 7.230701 5.782206 2.558980 0.000000 2.285599 1.307006 4.718423 1.514458 5.251552 3.551341 2.513671 2.512799 0.000000 4.448543 5.653368 2.553934 7.920151 1.418686 3.651746 9.024548 8.412445 6.552928 0.000000 3.114879 4.358933 2.565642 6.275278 1.420666 3.228588 7.313914 6.594155 4.860552 2.439394 0.000000 5.445688 6.598489 3.860247 8.695031 2.465916 4.857694 9.873937 8.967781 7.365221 1.414388 2.824194 0.000000 4.418091 5.524754 3.863836 7.223595 2.461757 4.543690 8.334411 7.284215 5.904754 2.816997 1.412353 2.442474 0.000000 5.437931 6.548116 4.376844 8.389490 2.852856 5.225968 9.569072 8.461961 7.089357 2.449331 2.453325 1.413234 1.415021 0.000000 2.554375 3.949693 1.108164 6.205549 2.175497 2.150883 6.862336 7.137719 4.743151 3.289998 2.868152 4.506311 4.203960 4.876931 0.000000 3.363906 4.512977 1.106721 6.949109 2.161449 2.146039 7.794071 7.883931 5.607344 2.618286 3.464339 4.030465 4.622093 4.853784 1.775780 0.000000 3.960139 2.503030 6.214951 1.106676 6.849292 4.775538 2.179023 2.179082 2.129696 8.001111 6.638923 8.837817 7.621835 8.672219 6.425410 6.906008 0.000000 2.112254 2.624079 2.190543 4.954051 3.522711 1.107365 5.715005 6.120563 3.829034 4.475199 4.279656 5.774091 5.620024 6.260266 2.555928 2.397190 4.763513 0.000000 2.121315 2.595403 2.205022 4.923666 2.779625 1.106031 6.081370 5.706738 3.812544 3.580432 3.411849 4.661944 4.529569 5.063422 3.085973 2.619810 4.715575 1.802535 0.000000 4.825179 3.955100 7.183616 2.205247 7.795435 6.130802 1.106689 2.829785 2.784540 9.165604 7.255816 9.947914 8.216746 9.527245 6.921952 8.061199 3.106437 6.172017 6.537200 0.000000 4.515105 3.466935 6.737705 2.206713 7.635683 5.525719 1.104364 3.526457 2.777180 8.956235 7.420358 9.929977 8.565617 9.759931 6.534131 7.436113 2.522614 5.269189 5.946108 1.790096 0.000000 5.639902 4.410722 8.014751 2.195462 8.707414 6.729843 1.105544 2.792774 3.475409 9.999108 8.312497 10.825639 9.285480 10.506151 7.927903 8.781474 2.532095 6.628462 6.938949 1.787735 1.791294 0.000000 4.830454 3.961725 7.176758 2.205214 7.316247 6.138518 2.827272 1.106770 2.786033 8.546020 6.506987 9.020410 7.113227 8.377273 7.208214 8.155003 3.106512 6.565331 6.181282 2.647828 3.848087 3.159929 0.000000 4.515465 3.472549 6.715938 2.206695 6.795144 5.531282 3.526464 1.104312 2.773508 7.866732 6.153605 8.325032 6.724531 7.810615 7.018196 7.594306 2.524501 5.997417 5.270271 3.848796 4.383140 3.805779 1.790263 0.000000 5.640622 4.412860 8.004243 2.195411 8.289245 6.731990 2.794940 1.105564 3.474725 9.446190 7.683154 10.000600 8.350498 9.502826 8.168007 8.860247 2.530194 6.981177 6.609338 3.167150 3.806096 2.572665 1.787764 1.791360 0.000000 2.444834 2.111118 4.772620 2.256759 5.159798 3.901561 2.886287 2.879441 1.104746 6.525010 4.547147 7.247355 5.528155 6.823308 4.617595 5.767214 3.120781 4.314899 4.316824 2.713620 3.220146 3.904896 2.708723 3.206012 3.900902 0.000000 4.923806 6.073369 2.751905 8.439579 2.178599 3.850957 9.513765 9.058357 7.103402 1.097539 3.435445 2.176650 3.914523 3.440724 3.533200 2.350674 8.409435 4.458330 3.763160 9.738172 9.342645 10.476534 9.282036 8.529595 10.061042 7.184855 0.000000 2.493247 3.702482 2.761441 5.435068 2.173297 3.091299 6.375402 5.776271 3.997823 3.429577 1.094921 3.919071 2.181103 3.446711 2.798063 3.823506 5.921492 4.089017 3.456825 6.238985 6.510947 7.392174 5.606739 5.465886 6.879520 3.547214 4.337342 0.000000 6.455361 7.572124 4.731762 9.692751 3.454912 5.741907 10.901827 9.953234 8.391357 2.178653 3.920352 1.096177 3.438372 2.179890 5.408423 4.705106 9.777192 6.589032 5.469641 11.010068 10.943731 11.838126 10.041570 9.264128 10.964901 8.317199 2.502194 5.015221 0.000000 4.864492 5.848407 4.739721 7.231923 3.451515 5.267353 8.307282 7.099244 5.996527 3.913298 2.175519 3.436787 1.096310 2.179338 4.959505 5.592515 7.746719 6.350530 5.270078 8.081267 8.655207 9.223258 6.789582 6.555546 8.146594 5.488236 5.010828 2.509798 4.346089 0.000000 6.442473 7.492612 5.472823 9.199736 3.948839 6.290002 10.405361 9.129880 7.955975 3.444048 3.446834 2.181561 2.183649 1.095984 5.952100 5.928343 9.508321 7.335557 6.070690 10.325339 10.666562 11.312846 8.994382 8.428135 10.145292 7.650969 4.346975 4.353385 2.514921 2.514016 0.000000 C12H17NO 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 0 174.13449999999995 AuxInfo=1/0/N:7,8,14,12,13,10,11,3,6,9,4,5,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,12.3,13.2/rA:31ON2CCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;;;s3;s1s3;s4;s4;s2s4;s5;s5;s10;s11;s12s13;s3;s3;s4;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4898371 0.2416467 0.2176897 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= 7021 NPrTT= 35325 LenC2= 6198 LenP2D= 20239. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.05D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 167 167 168 168 168 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -596.339116271788 -596.409540114782 -0.070423842993 -596.539245679256 -0.129705564474 -596.201819681362 0.337425997893 -596.547226317466 -0.345406636104 -596.588614485422 -0.041388167956 -596.589161841888 -0.000547356466 -596.589211320987 -0.000049479098 -596.589219243427 -0.000007922441 -596.589265767338 -0.000046523910 -596.589265498602 0.000000268736 -596.589265995946 -0.000000497344 -596.589266026425 -0.000000030479 -596.589266051284 -0.000000024858 -596.589266052501 -0.000000001218 -596.589266052522 -0.000000000020 -596.589266052532 -0.000000000010 -596.589266053 17 5.934862976567e+02 -3.013920038911e+03 1.010925385381e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699345. IVT= 111820 IEndB= 111820 NGot= 939524096 MDV= 823504352 LenX= 823504352 LenY= 823473635 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= 15225 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= 939523608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118596658. 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= 15225 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= 6.61D-15 1.04D-09 XBig12= 2.63D+02 7.56D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 6.61D-15 1.04D-09 XBig12= 6.94D+01 1.43D+00. 93 vectors produced by pass 2 Test12= 6.61D-15 1.04D-09 XBig12= 2.40D-01 5.11D-02. 93 vectors produced by pass 3 Test12= 6.61D-15 1.04D-09 XBig12= 3.92D-05 6.76D-04. 50 vectors produced by pass 4 Test12= 6.61D-15 1.04D-09 XBig12= 5.94D-09 9.89D-06. 3 vectors produced by pass 5 Test12= 6.61D-15 1.04D-09 XBig12= 4.14D-13 4.79D-08. 2 vectors produced by pass 6 Test12= 6.61D-15 1.04D-09 XBig12= 2.58D-16 1.63D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 427 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 189.977 -4.695 142.043 -16.856 8.393 94.904 290.880 -15.631 261.303 -44.152 29.972 165.925 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1329.300S 2018-04-26T04:12:03.000+02:00 -18.78933 -14.04101 -9.94014 -9.93007 -9.91675 -9.90814 -9.90206 -9.89978 -9.89870 -9.89830 -9.89819 -9.89272 -9.89023 -9.88996 -0.96491 -0.80231 -0.76904 -0.72157 -0.69925 -0.66522 -0.64336 -0.61952 -0.57132 -0.54741 -0.53738 -0.51219 -0.49697 -0.46040 -0.45257 -0.41465 -0.40631 -0.40135 -0.39200 -0.38954 -0.37332 -0.36696 -0.36387 -0.34644 -0.34233 -0.33701 -0.32809 -0.31416 -0.30578 -0.30364 -0.29855 -0.29450 -0.28866 -0.28286 -0.22415 -0.21822 -0.21141 -0.20069 -0.04209 -0.03058 -0.02910 0.02784 0.08396 0.09834 0.09962 0.10596 0.11298 0.11664 0.11977 0.12751 0.13189 0.13577 0.14443 0.14760 0.15295 0.16413 0.16769 0.17191 0.17496 0.18171 0.18644 0.18889 0.19610 0.20739 0.21599 0.22841 0.23236 0.24145 0.24614 0.27187 0.27373 0.27766 0.28152 0.28941 0.29228 0.30672 0.31450 0.32681 0.32975 0.33857 0.34832 0.35423 0.35634 0.36268 0.36736 0.37651 0.38436 0.39379 0.40286 0.41180 0.41789 0.42180 0.42566 0.43653 0.43836 0.45930 0.45941 0.47949 0.49610 0.50238 0.50587 0.53317 0.54956 0.58227 0.61142 0.61392 0.63387 0.64083 0.66557 0.67529 0.67826 0.71108 0.75614 0.80449 0.81984 0.85930 0.89556 0.89939 0.91678 0.93170 0.94493 0.95252 0.96954 0.98719 1.03169 1.03241 1.04229 1.05860 1.06206 1.07488 1.09890 1.11547 1.12065 1.12785 1.14626 1.15616 1.17608 1.18936 1.22924 1.27729 1.33285 1.33419 1.37107 1.43486 1.49820 1.71448 22.31525 22.44893 22.51795 22.56215 22.56623 22.58678 22.61495 22.64050 22.65286 22.67457 22.68714 22.78532 31.45850 41.50280 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 N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.282355 0.039033 -0.570763 -0.111861 0.470201 -0.250444 -0.683922 -0.683963 -0.222187 -0.439663 -0.373033 -0.218101 -0.225687 -0.246702 0.228997 0.206680 0.228741 0.208739 0.218620 0.206770 0.231305 0.218279 0.206219 0.232753 0.218167 0.237799 0.227322 0.259241 0.222757 0.221452 0.225604 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O N C C C C C C C C C C C C -0.282355 0.039033 -0.135086 0.116880 0.470201 0.176915 -0.027568 -0.026824 0.015612 -0.212341 -0.113792 0.004656 -0.004235 -0.021097 0.00000 -4.58249371e-01 4.61731618e-02 4.10257906e-02 1.89977167e+02 -4.69489478e+00 1.42042856e+02 -1.68558369e+01 8.39284736e+00 9.49039634e+01 -14.5772 -3.3500 -0.0005 -0.0004 -0.0003 5.6469 15.4203 18.9136 34.1965 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 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