Gaussian 09 GINC-KIMIK2024 CBGUSER 000244663 EM64L-G09RevD.01 24-Jan-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 114.081 0 1 AuxInfo=1/0/N:8,6,4,3,5,7,9,2,1/CRV:7.3,9.1/rA:24O1NCCCCCCC3HHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s2s5;s6;s1s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s2;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-371.inp" -scrdir="/scratch/" chk=000244663.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 000244663 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 14 12 12 12 12 12 12 12 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 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 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 (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 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 7 9 23 4 5 10 11 6 12 13 7 14 15 8 16 17 18 19 20 21 22 24 1.2202 1.4825 1.3944 1.0122 1.5347 1.5335 1.1063 1.1076 1.5352 1.1071 1.1072 1.5355 1.1084 1.1089 1.5269 1.1075 1.1077 1.1125 1.1196 1.0961 1.096 1.0959 1.1014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 9 4 4 4 5 5 10 3 3 3 6 6 12 3 3 3 7 7 14 4 4 4 8 8 16 2 2 2 5 5 18 6 6 6 20 20 21 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 23 23 5 10 11 10 11 11 6 12 13 12 13 13 7 14 15 14 15 15 8 16 17 16 17 17 5 18 19 18 19 19 20 21 22 21 22 22 2 24 24 121.3741 116.3268 121.6634 111.328 109.6814 109.7892 110.1765 109.8773 105.842 111.5072 110.0141 109.9924 109.7904 109.7412 105.6288 112.7841 110.2198 109.738 109.9276 108.6741 105.2086 111.662 109.9241 109.8843 109.6778 109.6734 105.8535 112.0231 108.722 108.526 110.9298 109.8143 106.65 111.6472 111.6658 111.1949 107.3397 107.367 107.3898 121.5514 123.7782 114.645 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 23 23 23 7 7 23 23 5 5 5 10 10 10 11 11 11 4 4 4 10 10 10 11 11 11 3 3 3 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 4 4 4 4 4 4 4 4 4 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 5 18 19 5 18 19 1 24 1 24 6 12 13 6 12 13 6 12 13 7 14 15 7 14 15 7 14 15 8 16 17 8 16 17 8 16 17 2 18 19 2 18 19 2 18 19 20 21 22 20 21 22 20 21 22 115.108 -121.9385 -6.3037 -55.8972 67.0562 -177.3089 4.0421 -177.7272 174.5661 -7.2032 -179.8161 58.1215 -57.831 57.9822 -64.0803 179.9672 -57.9188 -179.9812 64.0663 178.6855 -58.0391 57.3755 -59.3993 63.876 179.2907 56.8393 -179.8853 -64.4707 -179.9752 -58.0135 58.0963 -57.7838 64.1779 -179.7123 57.8948 179.8565 -64.0337 75.618 -46.0773 -163.7145 -47.8196 -169.5149 72.8479 -162.4698 75.8348 -41.8024 -60.0634 60.1147 -179.9536 177.8331 -61.9888 57.943 61.9865 -177.8354 -57.9037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 130 144 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 24 24 24 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= 3570 NPrTT= 17625 LenC2= 3315 LenP2D= 11507. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 2.32D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00166 0.00238 0.00305 0.00333 0.00389 0.00896 0.01738 0.03351 0.03409 0.03467 0.03486 0.04247 0.04739 0.04762 0.04772 0.04809 0.05281 0.05489 0.05560 0.08055 0.08293 0.08397 0.08433 0.08581 0.09919 0.12134 0.12251 0.12270 0.12311 0.13052 0.14884 0.15911 0.16003 0.16061 0.16314 0.20295 0.21699 0.21916 0.21925 0.22088 0.22316 0.24684 0.28888 0.29013 0.29326 0.29728 0.30739 0.32244 0.32377 0.32669 0.32803 0.32834 0.32858 0.32874 0.32903 0.32949 0.33081 0.33569 0.34121 0.34151 0.34265 0.34772 0.45549 0.47532 0.80484 RFO step: Lambda=-5.23206378D-09. 1 2 3 0.00536943 0.00002588 0.00000000 0.00001715 0.00000075 0.00000075 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.38670 2.78931 2.61162 1.93078 2.92072 2.92046 2.09825 2.09974 2.92137 2.09748 2.09767 2.92344 2.09260 2.09611 2.91780 2.09635 2.09647 2.09353 2.08577 2.09074 2.09073 2.08912 2.10728 2.14163 2.07527 2.06567 1.97222 1.89789 1.90564 1.91406 1.90943 1.86128 1.97825 1.90685 1.90739 1.90661 1.90650 1.85412 1.99144 1.91906 1.90580 1.89881 1.88138 1.86271 1.97126 1.90517 1.90593 1.91130 1.91143 1.85512 1.98153 1.89733 1.85528 1.91923 1.91895 1.88847 1.93734 1.93714 1.94611 1.87809 1.88125 1.88113 2.17999 2.14509 1.95810 1.79841 -2.34275 -0.31344 -1.30490 0.83712 2.86643 0.01592 -3.13117 3.11943 -0.02765 3.13198 1.00146 -1.02043 1.00245 -1.12808 3.13323 -1.02205 3.13062 1.10873 3.09818 -1.04628 0.99192 -1.06458 1.07415 3.11235 0.97115 3.10987 -1.13511 3.14067 -1.01194 1.00939 -1.01185 1.11872 3.14005 1.00940 3.13997 -1.12188 1.10247 -1.02743 -3.10502 -1.04728 3.10600 1.02842 -3.06090 1.09239 -0.98520 -1.04372 1.04413 -3.14153 3.11234 -1.08300 1.01453 1.08447 -3.11087 -1.01334 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00007 -0.00005 -0.00002 -0.00003 -0.00008 -0.00003 0.00002 -0.00001 0.00000 0.00000 0.00012 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00010 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00021 0.00009 0.00008 0.00001 0.00012 -0.00001 -0.00017 0.00005 0.00000 0.00002 -0.00004 0.00005 -0.00002 0.00000 -0.00001 -0.00006 0.00004 0.00018 -0.00019 0.00008 -0.00006 0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00017 -0.00040 0.00027 0.00019 -0.00044 0.00023 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00013 0.00000 0.00013 -0.01115 -0.01109 -0.01088 -0.00946 -0.00941 -0.00920 0.00053 0.00026 -0.00115 -0.00142 -0.00008 -0.00004 -0.00003 0.00004 0.00008 0.00009 -0.00002 0.00002 0.00003 0.00137 0.00111 0.00117 0.00141 0.00115 0.00121 0.00133 0.00108 0.00114 0.00014 0.00012 0.00013 0.00009 0.00006 0.00007 0.00006 0.00004 0.00005 -0.00027 -0.00001 -0.00013 -0.00014 0.00012 0.00000 -0.00003 0.00024 0.00012 -0.00004 -0.00004 -0.00006 -0.00003 -0.00003 -0.00004 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00004 0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00005 0.00005 0.00000 0.00000 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00004 -0.00011 -0.00017 -0.00013 -0.00022 -0.00027 -0.00023 -0.00009 -0.00007 0.00002 0.00004 0.00011 0.00012 0.00011 0.00015 0.00016 0.00015 0.00014 0.00015 0.00014 -0.00003 -0.00005 -0.00004 -0.00004 -0.00006 -0.00005 -0.00004 -0.00006 -0.00005 0.00026 0.00025 0.00025 0.00025 0.00024 0.00024 0.00026 0.00025 0.00025 -0.00017 -0.00009 -0.00012 -0.00015 -0.00007 -0.00011 -0.00013 -0.00005 -0.00009 0.00025 0.00025 0.00026 0.00026 0.00025 0.00026 0.00025 0.00024 0.00025 0.00002 0.00007 -0.00004 -0.00001 -0.00001 -0.00009 -0.00004 0.00003 0.00000 0.00000 0.00000 0.00010 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00010 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00023 0.00010 0.00007 0.00001 0.00013 -0.00001 -0.00021 0.00007 0.00001 0.00002 -0.00004 0.00004 -0.00003 0.00001 0.00000 -0.00005 0.00003 0.00021 -0.00020 0.00007 -0.00006 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00015 -0.00045 0.00032 0.00018 -0.00044 0.00026 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00012 0.00004 0.00009 -0.01126 -0.01126 -0.01101 -0.00968 -0.00968 -0.00943 0.00044 0.00019 -0.00113 -0.00138 0.00003 0.00008 0.00008 0.00019 0.00024 0.00025 0.00012 0.00017 0.00017 0.00133 0.00106 0.00113 0.00136 0.00109 0.00116 0.00129 0.00102 0.00108 0.00039 0.00037 0.00037 0.00033 0.00031 0.00031 0.00032 0.00029 0.00030 -0.00044 -0.00010 -0.00025 -0.00030 0.00005 -0.00011 -0.00016 0.00018 0.00003 0.00021 0.00020 0.00020 0.00023 0.00022 0.00022 0.00024 0.00023 0.00023 2.38672 2.78939 2.61159 1.93076 2.92072 2.92037 2.09821 2.09976 2.92137 2.09748 2.09768 2.92354 2.09259 2.09612 2.91780 2.09635 2.09648 2.09343 2.08577 2.09075 2.09073 2.08912 2.10728 2.14140 2.07537 2.06574 1.97223 1.89802 1.90562 1.91385 1.90950 1.86129 1.97828 1.90681 1.90743 1.90659 1.90651 1.85412 1.99139 1.91909 1.90601 1.89861 1.88145 1.86265 1.97128 1.90516 1.90594 1.91128 1.91143 1.85513 1.98167 1.89688 1.85560 1.91941 1.91851 1.88872 1.93735 1.93713 1.94612 1.87809 1.88125 1.88113 2.17986 2.14512 1.95819 1.78715 -2.35401 -0.32445 -1.31458 0.82744 2.85699 0.01635 -3.13097 3.11830 -0.02903 3.13201 1.00154 -1.02034 1.00264 -1.12784 3.13347 -1.02193 3.13078 1.10891 3.09951 -1.04522 0.99305 -1.06321 1.07524 3.11351 0.97244 3.11089 -1.13402 3.14107 -1.01158 1.00976 -1.01152 1.11902 3.14036 1.00972 3.14026 -1.12159 1.10203 -1.02753 -3.10527 -1.04758 3.10605 1.02831 -3.06106 1.09257 -0.98517 -1.04351 1.04433 -3.14133 3.11257 -1.08278 1.01475 1.08471 -3.11064 -1.01311 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.028959 0.005372 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -7.064748e-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 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 7 9 23 4 5 10 11 6 12 13 7 14 15 8 16 17 18 19 20 21 22 24 1.263 1.476 1.382 1.0217 1.5456 1.5454 1.1103 1.1111 1.5459 1.1099 1.11 1.547 1.1074 1.1092 1.544 1.1093 1.1094 1.1078 1.1037 1.1064 1.1064 1.1055 1.1151 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 9 4 4 4 5 5 10 3 3 3 6 6 12 3 3 3 7 7 14 4 4 4 8 8 16 2 2 2 5 5 18 6 6 6 20 20 21 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 23 23 5 10 11 10 11 11 6 12 13 12 13 13 7 14 15 14 15 15 8 16 17 16 17 17 5 18 19 18 19 19 20 21 22 21 22 22 2 24 24 122.7064 118.9044 118.3541 112.9997 108.7411 109.185 109.6678 109.4023 106.6437 113.3456 109.2547 109.2855 109.2407 109.2347 106.2333 114.1012 109.9542 109.1943 108.7938 107.795 106.7252 112.945 109.1582 109.2016 109.5093 109.517 106.2908 113.5331 108.709 106.2997 109.964 109.9479 108.2011 111.0015 110.99 111.504 107.6065 107.7875 107.7808 124.904 122.9043 112.1909 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 23 23 23 7 7 23 23 5 5 5 10 10 10 11 11 11 4 4 4 10 10 10 11 11 11 3 3 3 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 4 4 4 16 16 16 17 17 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 4 4 4 4 4 4 4 4 4 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 5 18 19 5 18 19 1 24 1 24 6 12 13 6 12 13 6 12 13 7 14 15 7 14 15 7 14 15 8 16 17 8 16 17 8 16 17 2 18 19 2 18 19 2 18 19 20 21 22 20 21 22 20 21 103.0415 -134.2298 -17.9589 -74.7654 47.9632 164.2342 0.912 -179.4026 178.7304 -1.5842 179.4493 57.3793 -58.4661 57.4359 -64.634 179.5206 -58.5589 179.3711 63.5257 177.5126 -59.9476 56.833 -60.9957 61.5441 178.3247 55.6428 178.1826 -65.0368 179.9474 -57.9801 57.8337 -57.9749 64.0977 179.9115 57.8344 179.907 -64.2793 63.1668 -58.8674 -177.9045 -60.0048 177.9609 58.9239 -175.3766 62.5892 -56.4479 -59.8007 59.824 -179.9966 178.3241 -62.0512 58.1282 62.1358 -178.2396 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 114.081 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0.03734 -0.52023 0.25597 -0.03225 -0.09290 -1.33440 -0.12117 -0.02642 -0.00942 -0.00986 0.01771 0.01271 -0.00114 -0.02089 -0.08964 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13246 0.85929 0.97179 0.83937 1.19300 1.15856 1.05539 0.37162 0.37568 0.28215 1.15922 0.83122 0.83251 0.66956 1.00009 1.03528 1.06496 0.15988 0.25894 0.30438 1.17429 0.81422 0.72562 0.60413 0.87167 0.91124 0.87927 0.05963 0.18683 0.14223 1.17430 0.81423 0.72560 0.60597 0.86609 0.91397 0.88046 0.04507 0.18807 0.13417 1.17429 0.81421 0.72543 0.60971 0.86274 0.91935 0.88286 0.03543 0.20892 0.13225 1.17429 0.81428 0.72500 0.59884 0.86452 0.91372 0.88253 0.05335 0.18769 0.14366 1.17431 0.81428 0.72838 0.65158 0.90238 0.82771 0.90028 0.11823 0.10951 0.17086 1.17423 0.81434 0.72640 0.67359 0.89049 0.91902 0.91009 0.16528 0.22640 0.20643 1.17453 0.81437 0.80017 0.34985 0.83098 0.86476 0.83304 0.11106 0.15581 0.12722 0.51723 0.30742 0.51439 0.28683 0.51434 0.29142 0.51406 0.29326 0.51113 0.27276 0.51242 0.28521 0.51502 0.28972 0.51479 0.28784 0.51237 0.27846 0.50131 0.23856 0.51485 0.27091 0.51494 0.27095 0.51539 0.26504 0.50198 0.20500 0.51633 0.30505 -3.5663 -0.5346 2.0987 4.1724 -77.1007 -54.2451 -55.9992 -3.1768 7.4684 -2.1984 -14.6524 8.2032 6.4492 -3.1768 7.4684 -2.1984 -70.8110 -13.0810 -3.1752 12.8781 -13.8405 29.1631 7.0684 -6.1772 -0.8856 -5.3415 -3460.2412 -194.1299 -192.6206 -92.2363 99.8091 -46.9874 11.8201 -10.3368 5.2474 -509.2489 -535.3802 -58.7619 -18.6300 0.8963 -20.7667 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114.081 AuxInfo=1/0/N:8,6,4,3,5,7,9,2,1/CRV:7.3,9.1/rA:24O1NCCCCCCC3HHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s2s5;s6;s1s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s2;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.345765 0.000000 4.933863 3.123578 0.000000 6.103677 4.560076 1.545579 0.000000 3.814240 2.528919 1.545440 2.577553 0.000000 7.328249 5.553452 2.583096 1.545925 3.962997 0.000000 2.909627 1.476041 2.595038 3.970770 1.547016 5.177812 0.000000 8.554432 6.963025 3.961092 2.575853 5.153368 1.544032 6.514082 0.000000 1.262988 1.382012 4.281564 5.578210 3.489522 6.628264 2.508609 7.956692 0.000000 4.737251 2.818019 1.110346 2.173577 2.185482 2.799738 2.857006 4.239405 3.888677 0.000000 5.487044 3.442710 1.111133 2.179939 2.182635 2.815877 2.811695 4.252535 4.759719 1.781634 0.000000 5.922522 4.722662 2.179956 1.109937 2.800367 2.180077 4.262706 2.803196 5.513721 2.530805 3.095475 0.000000 6.548413 5.126631 2.180432 1.110040 2.809434 2.180076 4.243437 2.802037 6.166610 3.091080 2.530811 1.775669 0.000000 3.487995 2.779838 2.186935 2.830423 1.107356 4.266952 2.173312 5.293737 3.350864 2.532975 3.101261 2.598661 3.165686 0.000000 4.489624 3.453028 2.178513 2.794829 1.109213 4.244208 2.161586 5.259429 4.370122 3.097752 2.542434 3.105327 2.568735 1.778637 0.000000 7.187296 5.379841 2.810289 2.178565 4.247579 1.109343 5.306415 2.181452 6.372548 2.569159 3.141865 2.532964 3.093836 4.447266 4.775986 0.000000 7.710475 5.736426 2.809853 2.179175 4.253303 1.109405 5.290096 2.181598 6.944050 3.121166 2.585886 3.094251 2.534844 4.800765 4.446063 1.775353 0.000000 3.783925 2.110701 2.844351 4.267617 2.188814 5.314911 1.107848 6.705867 3.286719 3.213071 2.608104 4.803315 4.431888 3.093962 2.512763 5.514645 5.193197 0.000000 2.460726 2.076400 3.538103 4.759063 2.185541 6.090346 1.103743 7.334153 2.558254 3.862498 3.811873 4.918646 4.893114 2.500490 2.469783 6.275559 6.255018 1.791495 0.000000 8.915793 7.380885 4.283639 2.842925 5.313138 2.198310 6.721338 1.106374 8.415224 4.804744 4.472328 3.165992 2.616150 5.521554 5.184790 3.108087 2.547990 6.846455 7.461710 0.000000 8.465117 7.105784 4.284109 2.842927 5.308981 2.198159 6.734542 1.106367 7.947606 4.463861 4.817117 2.617451 3.164378 5.215919 5.472551 2.547114 3.108090 7.094938 7.479451 1.785669 0.000000 9.430199 7.722980 4.780763 3.539152 6.094169 2.203999 7.372452 1.105514 8.742877 4.926595 4.942436 3.819419 3.818534 6.280529 6.252268 2.529187 2.528907 7.492618 8.255044 1.787041 1.786959 0.000000 3.232843 1.021722 3.051212 4.512467 2.973315 5.246091 2.163446 6.723203 2.072456 2.492267 3.226949 4.783632 5.207161 3.339722 3.956509 4.935930 5.345671 2.459863 2.990489 7.238087 6.939138 7.367174 0.000000 2.090171 2.077882 4.884237 6.162152 4.360655 7.033132 3.455034 8.377740 1.115123 4.265058 5.345417 6.073422 6.880154 4.197694 5.328722 6.609757 7.356541 4.116330 3.644889 8.951700 8.345277 9.073709 2.292460 0.000000 4.6555030 0.4549486 0.4494914 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= 117 118 118 118 118 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 3570 NPrTT= 17625 LenC2= 3319 LenP2D= 11497. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 2.50D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 118 118 118 118 118 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -404.903325329267 -404.860810919086 0.042514410181 -405.077193299397 -0.216382380312 -404.990891446323 0.086301853074 -405.152709544087 -0.161818097764 -405.179931291607 -0.027221747520 -405.180140911642 -0.000209620035 -405.180212746593 -0.000071834951 -405.180216980121 -0.000004233528 -405.180171331988 0.000045648133 -405.180171405452 -0.000000073463 -405.180171386941 0.000000018511 -405.180171419983 -0.000000033042 -405.180171424163 -0.000000004180 -405.180171424202 -0.000000000040 -405.180171424213 -0.000000000011 -405.180171424 16 4.033670182265e+02 -1.824456125470e+03 5.753840030858e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27405786. IVT= 63238 IEndB= 63238 NGot= 939524096 MDV= 913103429 LenX= 913103429 LenY= 913088588 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.40309531e+00 -2.10346893e-01 8.25701182e-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 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.040764634 0.019155722 -0.046546558 0.003511281 0.002884906 -0.006700851 -0.000229694 0.000508762 -0.005422938 -0.000521482 -0.000262660 0.005605510 0.001118313 0.003209799 -0.002681426 -0.001122868 -0.000018931 -0.000057447 0.011328576 0.004447584 -0.004862276 -0.005783192 -0.001024154 0.002417923 -0.039577962 -0.006111879 0.036348041 -0.000366844 -0.003220878 0.001634570 -0.000179154 0.001661557 -0.000418849 0.000505062 -0.001921295 0.000317380 -0.000003589 0.002127403 -0.000051879 0.001659301 -0.000098748 0.001415956 -0.001230681 0.001596544 0.001670324 0.001073108 -0.001075691 0.000127127 0.000607326 0.001257044 -0.000303510 -0.001667856 -0.001619607 -0.001895210 -0.002738196 -0.007080890 0.009249956 -0.000960519 0.004971810 -0.004413254 0.001677232 -0.005869933 -0.002921374 -0.005726095 -0.000873199 0.003700449 -0.000891399 -0.005810209 0.007859406 -0.001245303 -0.006833055 0.005928931 0.046546558 0.010534443 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -405.186848150202 -405.186918388651 -0.000070238449 -405.186918336292 0.000000052359 -405.186918442831 -0.000000106539 -405.186815585141 0.000102857690 -405.186815553532 0.000000031608 -405.186815670227 -0.000000116694 -405.186815708784 -0.000000038557 -405.186815724548 -0.000000015765 -405.186815724731 -0.000000000183 -405.186815724748 -0.000000000018 -405.186815724759 -0.000000000011 -405.186815725 12 4.030710734419e+02 -1.819930931207e+03 5.733017239575e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27405757. IVT= 63238 IEndB= 63238 NGot= 939524096 MDV= 913103429 LenX= 913103429 LenY= 913088588 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= 7260 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 O O O O O O O O O O O O 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 -18.732181 -14.029469 -9.992030 -9.934194 -9.897691 -9.897161 -9.892893 -9.892069 -9.882630 -0.940297 -0.844169 -0.730780 -0.695877 -0.648145 -0.590992 -0.551978 -0.524525 -0.515261 -0.484309 -0.431884 -0.411799 -0.394042 -0.390392 -0.370457 -0.362521 -0.347519 -0.336522 -0.330310 -0.324055 -0.305555 -0.292886 -0.287819 -0.279488 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6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13254 0.85922 0.97480 0.85971 1.13366 1.17719 1.06044 0.37961 0.42521 0.26494 1.15921 0.83122 0.83317 0.66246 1.04342 1.05264 1.00497 0.25244 0.25959 0.20582 1.17431 0.81424 0.72449 0.61205 0.86499 0.91008 0.87706 0.06499 0.17934 0.14944 1.17432 0.81424 0.72531 0.61258 0.85944 0.91296 0.87775 0.04626 0.18704 0.13508 1.17431 0.81423 0.72593 0.61220 0.85420 0.92070 0.88072 0.03498 0.19705 0.13291 1.17431 0.81429 0.72465 0.60661 0.85767 0.91228 0.87893 0.05498 0.18363 0.14624 1.17432 0.81427 0.73068 0.64549 0.91100 0.83775 0.88508 0.11808 0.13237 0.16070 1.17426 0.81437 0.72501 0.68465 0.88076 0.91424 0.90452 0.16194 0.22691 0.20604 1.17457 0.81441 0.79772 0.35069 0.79809 0.82941 0.87587 0.13301 0.16379 0.11189 0.51439 0.29845 0.51331 0.30022 0.51303 0.29428 0.51306 0.29906 0.51174 0.26750 0.51200 0.28892 0.51406 0.29275 0.51407 0.29212 0.51405 0.27450 0.50802 0.23046 0.51079 0.27879 0.51077 0.27796 0.51124 0.27260 0.49714 0.20016 0.51191 0.32175 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 O N C C C C C C C H H H H H H H H H H H H H H H -0.267301 -0.304933 -0.370978 -0.344972 -0.347233 -0.353593 -0.409735 -0.692702 -0.049442 0.187160 0.186471 0.192685 0.187881 0.220758 0.199082 0.193188 0.193810 0.211443 0.261521 0.210415 0.211273 0.216164 0.302700 0.166339 0.00000 -1.30398810e+00 3.45448424e-01 1.11078296e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3144 0.8780 2.8233 4.4416 -75.5946 -55.3915 -55.1039 2.1057 9.3357 -2.6674 -13.5646 6.6385 6.9261 2.1057 9.3357 -2.6674 -57.5008 -4.9719 3.6772 9.3830 8.5084 33.6139 10.7794 -2.8990 0.1348 -8.8778 -3296.4017 -228.4085 -202.0861 9.7490 102.3218 -28.2114 10.0938 2.5345 6.4243 -518.2305 -521.2548 -68.2558 -35.1389 4.8333 -12.6433 0 -405.1868157 2.764E-9 5.435E-6 -10.0849625,4.9355844,5.1493781,1.5655663,6.9408793,-1.9831687 C01 [X(C7H15N1O1)] -1.3039881 0.3454484 1.110783 @ -0.000001729 -0.000007337 -0.000002191 -0.000001748 0.000005589 -0.000000213 -0.000000710 -0.000005690 -0.000002639 -0.000001408 0.000003306 0.000000098 -0.000003261 0.000012341 0.000003639 -0.000002415 -0.000002210 -0.000002204 -0.000001240 0.000008335 0.000010102 0.000001132 -0.000000111 -0.000003824 0.000012118 -0.000004571 -0.000010293 0.000002941 -0.000002550 -0.000003878 -0.000000932 -0.000002464 0.000007839 -0.000000233 0.000005647 -0.000004934 0.000002893 0.000008073 0.000003311 0.000002608 0.000003595 -0.000002094 0.000001245 0.000005489 0.000005896 -0.000000607 -0.000005728 -0.000007619 -0.000000311 -0.000005275 0.000001763 -0.000005212 -0.000005086 0.000014946 0.000000535 -0.000003637 0.000013254 0.000000966 0.000006658 -0.000003358 -0.000000213 0.000003889 -0.000010360 -0.000001611 -0.000000780 -0.000006650 -0.000001334 -0.000010132 0.000002782 -0.000001475 -0.000007350 -0.000003373 114.081 AuxInfo=1/0/N:8,6,4,3,5,7,9,2,1/CRV:7.3,9.1/rA:24O1NCCCCCCC3HHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s2s5;s6;s1s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s2;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000244663 EM64L-G09RevD.01 24-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C7H15NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 114.081 0 1 AuxInfo=1/0/N:8,6,4,3,5,7,9,2,1/CRV:7.3,9.1/rA:24O1NCCCCCCC3HHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s2s5;s6;s1s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s2;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1063.inp" -scrdir="/scratch/" chk=000244663-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 000244663 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 14 12 12 12 12 12 12 12 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 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 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 (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| 0.000096 0.000034 0.140103 0.034395 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.457093e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 438.3713190553 120 276 120 36 36 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 24 24 24 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 0 114.081 AuxInfo=1/0/N:8,6,4,3,5,7,9,2,1/CRV:7.3,9.1/rA:24O1NCCCCCCC3HHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s2s5;s6;s1s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s2;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.345766 0.000000 4.933863 3.123578 0.000000 6.103677 4.560075 1.545579 0.000000 3.814240 2.528919 1.545441 2.577553 0.000000 7.328249 5.553451 2.583096 1.545925 3.962997 0.000000 2.909627 1.476042 2.595038 3.970770 1.547016 5.177812 0.000000 8.554431 6.963025 3.961091 2.575853 5.153367 1.544032 6.514082 0.000000 1.262988 1.382012 4.281564 5.578210 3.489522 6.628263 2.508609 7.956692 0.000000 4.737251 2.818019 1.110346 2.173577 2.185482 2.799737 2.857006 4.239405 3.888677 0.000000 5.487044 3.442710 1.111132 2.179939 2.182635 2.815877 2.811695 4.252534 4.759718 1.781633 0.000000 5.922522 4.722662 2.179955 1.109937 2.800368 2.180077 4.262707 2.803196 5.513721 2.530805 3.095475 0.000000 6.548413 5.126631 2.180432 1.110040 2.809435 2.180076 4.243437 2.802037 6.166610 3.091080 2.530811 1.775669 0.000000 3.487995 2.779839 2.186935 2.830423 1.107355 4.266952 2.173312 5.293737 3.350864 2.532975 3.101261 2.598661 3.165686 0.000000 4.489624 3.453029 2.178514 2.794828 1.109213 4.244208 2.161586 5.259428 4.370122 3.097752 2.542434 3.105327 2.568735 1.778637 0.000000 7.187296 5.379841 2.810289 2.178566 4.247579 1.109343 5.306415 2.181452 6.372548 2.569159 3.141865 2.532964 3.093836 4.447266 4.775986 0.000000 7.710475 5.736426 2.809853 2.179175 4.253304 1.109405 5.290097 2.181597 6.944050 3.121166 2.585886 3.094251 2.534844 4.800765 4.446064 1.775353 0.000000 3.783924 2.110701 2.844352 4.267617 2.188814 5.314912 1.107848 6.705867 3.286719 3.213071 2.608105 4.803315 4.431889 3.093962 2.512764 5.514645 5.193197 0.000000 2.460726 2.076401 3.538104 4.759062 2.185541 6.090346 1.103743 7.334152 2.558254 3.862498 3.811872 4.918647 4.893115 2.500490 2.469783 6.275559 6.255018 1.791494 0.000000 8.915793 7.380885 4.283639 2.842926 5.313138 2.198310 6.721339 1.106374 8.415224 4.804744 4.472328 3.165992 2.616150 5.521554 5.184790 3.108087 2.547990 6.846456 7.461710 0.000000 8.465117 7.105784 4.284108 2.842927 5.308980 2.198159 6.734542 1.106368 7.947605 4.463861 4.817117 2.617450 3.164378 5.215918 5.472550 2.547114 3.108090 7.094938 7.479450 1.785669 0.000000 9.430198 7.722979 4.780763 3.539152 6.094169 2.203999 7.372452 1.105514 8.742877 4.926595 4.942436 3.819419 3.818534 6.280528 6.252268 2.529187 2.528907 7.492618 8.255044 1.787042 1.786959 0.000000 3.232844 1.021722 3.051213 4.512467 2.973315 5.246091 2.163446 6.723202 2.072457 2.492267 3.226948 4.783633 5.207161 3.339723 3.956510 4.935929 5.345671 2.459863 2.990489 7.238087 6.939138 7.367174 0.000000 2.090170 2.077881 4.884237 6.162152 4.360654 7.033132 3.455034 8.377739 1.115122 4.265058 5.345416 6.073421 6.880154 4.197694 5.328721 6.609757 7.356540 4.116329 3.644888 8.951700 8.345276 9.073709 2.292460 0.000000 C7H15NO 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 0 114.081 AuxInfo=1/0/N:8,6,4,3,5,7,9,2,1/CRV:7.3,9.1/rA:24O1NCCCCCCC3HHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s2s5;s6;s1s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s2;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 4.6555023 0.4549486 0.4494914 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= 3570 NPrTT= 17625 LenC2= 3319 LenP2D= 11497. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 2.50D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 118 118 118 118 118 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -404.913892941016 -404.816710353142 0.097182587873 -405.065999151445 -0.249288798303 -405.018861704808 0.047137446637 -405.157370848072 -0.138509143263 -405.186242445692 -0.028871597621 -405.186729136216 -0.000486690524 -405.186782022627 -0.000052886411 -405.186785159879 -0.000003137253 -405.186799812782 -0.000014652902 -405.186799726377 0.000000086405 -405.186799861115 -0.000000134739 -405.186799876368 -0.000000015252 -405.186799880083 -0.000000003715 -405.186799880118 -0.000000000036 -405.186799880118 0.000000000000 -405.186799880 16 4.030710927844e+02 -1.819930858555e+03 5.733016468350e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27405961. IVT= 63442 IEndB= 63442 NGot= 939524096 MDV= 913103225 LenX= 913103225 LenY= 913088384 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= 7260 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=27403514. 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 4.03D-15 1.33D-09 XBig12= 9.67D+01 5.79D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 4.03D-15 1.33D-09 XBig12= 3.43D+01 1.89D+00. 72 vectors produced by pass 2 Test12= 4.03D-15 1.33D-09 XBig12= 1.53D-01 5.55D-02. 71 vectors produced by pass 3 Test12= 4.03D-15 1.33D-09 XBig12= 3.42D-05 5.01D-04. 28 vectors produced by pass 4 Test12= 4.03D-15 1.33D-09 XBig12= 1.26D-09 3.99D-06. 3 vectors produced by pass 5 Test12= 4.03D-15 1.33D-09 XBig12= 2.66D-14 1.94D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 318 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 86.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 106.253 -2.291 77.512 -7.545 -2.316 75.002 142.669 -1.755 127.197 -28.407 -7.750 136.228 (Enter /mnt/data/applications/G09/g09/l716.exe) PT574.900S 2018-01-24T06:22:39.000+01:00 -18.73219 -14.02947 -9.99204 -9.93419 -9.89769 -9.89716 -9.89289 -9.89207 -9.88263 -0.94030 -0.84417 -0.73078 -0.69588 -0.64815 -0.59099 -0.55198 -0.52453 -0.51526 -0.48431 -0.43188 -0.41180 -0.39404 -0.39039 -0.37046 -0.36252 -0.34752 -0.33652 -0.33031 -0.32406 -0.30556 -0.29289 -0.28782 -0.27949 -0.27567 -0.21668 -0.20082 -0.02311 0.04778 0.08058 0.08865 0.09758 0.10776 0.10939 0.13635 0.13919 0.14230 0.14961 0.15902 0.16488 0.17326 0.17492 0.18482 0.19015 0.19641 0.20772 0.21716 0.22161 0.23729 0.24329 0.26092 0.26697 0.27567 0.28922 0.30106 0.30846 0.31476 0.33818 0.34125 0.35448 0.36194 0.37049 0.39000 0.41008 0.43478 0.43502 0.47264 0.48600 0.48960 0.50670 0.52546 0.55940 0.59046 0.65895 0.68225 0.71994 0.76084 0.80986 0.81031 0.85151 0.86640 0.90485 0.94501 0.96814 0.98531 0.99881 1.00704 1.02719 1.06376 1.07694 1.08078 1.11010 1.13710 1.13950 1.16393 1.18041 1.20859 1.22444 1.31737 1.36025 1.46366 1.63539 22.38503 22.47736 22.55919 22.60141 22.63944 22.66264 22.67498 31.42839 41.51937 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 O N C C C C C C C H H H H H H H H H H H H H H H -0.267288 -0.304943 -0.371024 -0.344926 -0.347100 -0.353652 -0.409617 -0.692655 -0.049479 0.187154 0.186449 0.192676 0.187876 0.220715 0.199051 0.193197 0.193815 0.211426 0.261470 0.210411 0.211265 0.216159 0.302690 0.166332 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O N C C C C C C C -0.267288 -0.002253 0.002579 0.035626 0.072665 0.033360 0.063279 -0.054820 0.116853 0.00000 -1.29178429e+00 -3.07924164e-01 1.13580407e+00 1.06252517e+02 -2.29115914e+00 7.75118316e+01 -7.54486195e+00 -2.31570581e+00 7.50017419e+01 -19.5014 -6.5724 -0.0005 0.0004 0.0007 10.1124 18.1874 42.2794 54.3634 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 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 15.7689 41.9841 54.1793 101.9811 123.1660 136.4415 200.6662 230.2729 263.3712 311.5297 350.0687 416.8754 525.8112 570.5623 705.0503 722.2260 743.6163 806.8579 878.8640 892.3484 902.0904 962.1556 973.5219 1024.4468 1033.7939 1077.8221 1079.2491 1116.9773 1134.6859 1188.5353 1199.4657 1230.7594 1255.4584 1276.8490 1283.9986 1291.7117 1314.1012 1348.1520 1350.6942 1361.8256 1368.6949 1390.0966 1453.1972 1456.2501 1463.2683 1469.4283 1477.3069 1478.1641 1480.6224 1487.5786 1642.6218 2925.4192 2946.1827 2956.8225 2966.8994 2973.4948 2977.2524 2986.6526 2990.5546 3003.1260 3029.2942 3046.9905 3069.7576 3072.7073 3075.5593 3545.9628 6.1230 1.9228 3.0570 2.6310 1.8499 2.6999 3.3941 1.1173 2.6423 2.2676 3.4540 2.8450 2.4626 1.1546 2.7436 1.1219 1.2422 1.4468 1.7916 1.8956 2.1183 1.5667 1.3035 3.7001 2.1937 2.2571 2.3198 2.2318 1.8372 2.1121 1.5174 1.3572 1.2596 1.2369 1.0533 1.1410 1.2991 1.4349 1.5902 1.3745 1.2242 1.2158 1.1221 1.0873 1.0742 1.0782 1.0430 1.2681 1.3152 1.0873 5.5834 1.0863 1.0585 1.0589 1.0594 1.0362 1.0620 1.0946 1.0671 1.1005 1.1034 1.1015 1.1006 1.0993 1.0993 1.0781 0.0009 0.0020 0.0053 0.0161 0.0165 0.0296 0.0805 0.0349 0.1080 0.1297 0.2494 0.2913 0.4012 0.2215 0.8035 0.3448 0.4047 0.5549 0.8153 0.8893 1.0156 0.8545 0.7279 2.2880 1.3813 1.5449 1.5920 1.6405 1.3936 1.7579 1.2862 1.2113 1.1698 1.1882 1.0232 1.1217 1.3218 1.5365 1.7093 1.5019 1.3511 1.3842 1.3961 1.3586 1.3552 1.3717 1.3411 1.6325 1.6987 1.4177 8.8761 5.4777 5.4131 5.4543 5.4942 5.3981 5.5465 5.7529 5.6230 5.8478 5.9657 6.0251 6.1107 6.1154 6.1264 7.9872 8.9265 1.9271 3.6587 1.0505 0.3752 4.0885 7.9268 0.0329 36.6538 5.5104 2.9714 7.9330 2.7188 118.8909 0.4217 15.0524 1.4314 9.1258 1.1219 11.5337 1.2318 0.9556 1.6279 1.9608 6.7938 10.5782 0.8219 5.7508 5.0765 36.1789 1.5541 13.7963 4.4248 17.2676 0.0944 3.9268 6.8166 0.3381 0.5074 12.9302 11.5572 11.9813 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