Gaussian 09 GINC-KIMIK2023 CBGUSER 000259745 EM64L-G09RevD.01 20-Feb-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 178.12319999999994 0 1 AuxInfo=1/0/N:7,6,5,14,12,13,10,11,4,9,8,3,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,13.1/rA:29OO1NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s1s2s3;s3;s9;s9;s10;s11;s12s13;s4;s5;s5;s6;s6;s6;s7;s7;s7;s3;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26736.inp" -scrdir="/scratch/" chk=000259745.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 000259745 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 16 16 14 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 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 10 10 11 11 12 12 13 13 14 4 8 8 8 9 24 5 6 15 7 16 17 18 19 20 21 22 23 10 11 12 25 13 26 14 27 14 28 29 1.4877 1.3784 1.2127 1.4009 1.4308 1.0244 1.5305 1.5177 1.1122 1.5242 1.1119 1.1078 1.0969 1.1013 1.0958 1.0981 1.0962 1.0963 1.4104 1.4054 1.3954 1.0864 1.3952 1.0949 1.3986 1.0899 1.3989 1.0904 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 8 8 9 1 1 1 5 5 6 4 4 4 7 7 16 4 4 4 18 18 19 5 5 5 21 21 22 1 1 2 3 3 10 9 9 12 9 9 13 10 10 14 11 11 14 12 12 13 1 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 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 8 9 24 24 5 6 15 6 15 15 7 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 2 3 3 10 11 11 12 25 25 13 26 26 14 27 27 14 28 28 13 29 29 116.7901 124.9258 117.3899 117.6827 101.8589 107.5661 107.1098 114.1391 113.3419 111.906 112.1228 108.9416 109.7416 109.8457 110.2467 105.7348 111.9726 110.77 111.7366 107.0482 107.9219 107.1446 111.2293 111.9978 111.1922 107.4863 107.3139 107.389 124.1299 106.9314 128.938 117.1244 122.1923 120.6833 119.0897 121.011 119.8993 119.1015 120.59 120.3085 120.6416 119.4753 119.883 120.7479 119.3524 119.8996 119.7359 120.13 120.1341 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 4 4 9 9 24 24 8 8 24 24 1 1 1 6 6 6 15 15 15 1 1 1 5 5 5 15 15 15 4 4 4 16 16 16 17 17 17 3 3 11 11 3 3 10 10 9 9 25 25 9 9 26 26 10 10 27 27 11 11 28 28 1 1 1 1 1 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 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 4 4 4 8 8 8 8 8 8 9 9 9 9 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 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 5 6 15 2 3 1 2 1 2 10 11 10 11 7 16 17 7 16 17 7 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 12 25 12 25 13 26 13 26 14 27 14 27 14 28 14 28 13 29 13 29 12 29 12 29 160.6077 -79.0752 41.3825 -1.5882 178.6789 179.215 -0.5008 -0.3118 179.9724 -179.9024 0.1426 -0.3769 179.6681 -86.2721 35.5283 150.8547 158.1308 -80.0688 35.2576 28.4384 150.2388 -94.4348 -54.5055 64.9096 -175.7093 57.709 177.1242 -63.4948 -171.8866 -52.4715 66.9096 57.4778 -62.8269 177.0186 -63.8041 175.8913 55.7368 -179.935 59.7604 -60.3941 -179.943 0.0486 0.0128 -179.9957 179.9439 -0.0718 -0.0095 179.9748 -0.0072 179.9959 -179.9988 0.0042 0.0007 179.9947 -179.9836 0.0103 -0.0015 -179.9949 179.9955 0.002 0.0048 179.9982 -179.9892 0.0043 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 152 174 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 29 29 29 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= 6555 NPrTT= 33235 LenC2= 5900 LenP2D= 19541. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 8.35D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00224 0.00334 0.00491 0.00550 0.01284 0.01477 0.01681 0.01778 0.01979 0.01998 0.02050 0.02082 0.02105 0.02109 0.02119 0.02129 0.02132 0.03442 0.04067 0.04842 0.05247 0.05574 0.05600 0.05633 0.05771 0.06800 0.07796 0.08577 0.12300 0.15357 0.15700 0.15933 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16016 0.16044 0.16187 0.16704 0.19067 0.21861 0.21985 0.22018 0.23008 0.23502 0.24814 0.25239 0.27125 0.29527 0.30368 0.31050 0.32336 0.32407 0.32829 0.32922 0.33552 0.33832 0.34024 0.34108 0.34137 0.34369 0.34750 0.34831 0.34908 0.35197 0.35386 0.35861 0.41030 0.41476 0.43680 0.43957 0.44524 0.45592 0.45962 0.47203 0.50564 0.52222 0.85589 RFO step: Lambda=-6.94730003D-08. 1 2 3 0.00136988 0.00000196 0.00000000 0.00000196 0.00000061 0.00000061 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 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 2.84344 2.65852 2.37589 2.62081 2.68710 1.93193 2.90297 2.90024 2.09197 2.91477 2.09265 2.09406 2.08761 2.08416 2.08928 2.08600 2.09039 2.08807 2.68581 2.68407 2.66342 2.07438 2.66767 2.06325 2.67311 2.07053 2.67174 2.07099 2.06934 2.02792 2.23420 2.00093 2.04806 1.84239 1.90054 1.86570 1.98945 1.93722 1.92248 1.98138 1.89511 1.87556 1.92399 1.92029 1.86317 1.93225 1.93154 1.91977 1.90292 1.89110 1.88516 1.93089 1.93984 1.93813 1.88328 1.88773 1.88188 2.17729 1.87818 2.22770 2.04712 2.14572 2.09034 2.09839 2.09218 2.09262 2.08094 2.08693 2.11531 2.10032 2.08480 2.09806 2.11674 2.07485 2.09160 2.07964 2.10062 2.10292 2.70389 -1.43648 0.64008 -0.04065 3.10586 3.14061 0.00412 -0.00324 -3.13973 -3.13900 0.00455 0.00490 -3.13474 -1.12975 1.01665 3.02588 3.06847 -1.06831 0.94092 0.88556 3.03197 -1.24199 -1.05469 1.05732 3.13899 0.99706 3.10907 -1.09244 -3.09539 -0.98339 1.09829 1.03448 -1.05740 3.13084 -1.09597 3.09533 1.00038 3.13695 1.04507 -1.04988 -3.13890 0.00250 0.00080 -3.14097 3.13843 -0.00351 -0.00117 3.14008 0.00005 3.14153 -3.14136 0.00012 0.00070 -3.14108 -3.14055 0.00086 -0.00053 3.14135 3.14118 -0.00013 0.00015 3.14146 -3.14125 0.00006 -0.00007 0.00003 0.00005 -0.00003 -0.00005 0.00002 0.00008 0.00002 0.00000 0.00001 0.00002 -0.00004 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00003 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 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 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00037 -0.00004 -0.00011 0.00010 -0.00003 -0.00003 -0.00012 0.00006 0.00003 -0.00008 0.00000 0.00005 0.00005 0.00003 0.00000 0.00004 0.00006 0.00002 0.00001 0.00000 0.00003 0.00003 0.00003 -0.00001 0.00003 0.00002 0.00004 0.00001 0.00002 0.00005 -0.00002 -0.00001 0.00003 0.00018 0.00002 0.00013 -0.00014 -0.00023 0.00007 0.00004 0.00004 -0.00011 -0.00013 0.00011 0.00005 -0.00014 0.00001 0.00007 -0.00002 0.00005 0.00003 0.00016 -0.00008 -0.00015 -0.00004 0.00009 0.00004 0.00007 0.00004 -0.00010 -0.00003 0.00000 0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00004 -0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00017 -0.00022 -0.00005 -0.00012 -0.00008 -0.00007 -0.00003 -0.00007 -0.00003 0.00001 0.00001 0.00002 0.00002 0.00112 0.00100 0.00103 0.00105 0.00094 0.00096 0.00125 0.00114 0.00116 0.00106 0.00095 0.00104 0.00122 0.00110 0.00119 0.00086 0.00075 0.00083 0.00121 0.00121 0.00132 0.00123 0.00123 0.00134 0.00117 0.00118 0.00129 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00022 0.00009 0.00012 -0.00011 -0.00016 0.00006 0.00034 0.00006 0.00001 0.00008 0.00010 -0.00015 -0.00002 -0.00004 -0.00004 -0.00007 0.00001 -0.00001 0.00000 -0.00001 -0.00007 0.00000 -0.00004 0.00001 -0.00002 -0.00002 -0.00007 -0.00001 -0.00002 0.00007 0.00003 -0.00009 0.00006 0.00018 -0.00009 0.00008 0.00007 0.00001 -0.00023 -0.00002 0.00009 0.00012 -0.00001 -0.00017 -0.00001 -0.00018 0.00005 -0.00011 0.00000 0.00000 0.00025 -0.00014 0.00011 0.00014 -0.00009 -0.00004 0.00001 0.00000 -0.00006 0.00006 0.00006 0.00002 -0.00007 0.00006 -0.00005 -0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00004 0.00003 -0.00004 0.00001 -0.00002 0.00002 -0.00001 0.00064 0.00078 0.00050 0.00022 0.00011 -0.00004 -0.00016 0.00011 -0.00001 0.00016 0.00019 0.00001 0.00003 -0.00019 -0.00015 -0.00005 -0.00023 -0.00019 -0.00010 0.00001 0.00006 0.00015 0.00135 0.00127 0.00154 0.00156 0.00147 0.00175 0.00144 0.00135 0.00163 0.00154 0.00168 0.00150 0.00145 0.00158 0.00140 0.00157 0.00170 0.00153 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00002 0.00002 0.00005 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00004 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00059 0.00005 0.00001 -0.00001 -0.00019 0.00003 0.00022 0.00013 0.00004 -0.00001 0.00010 -0.00011 0.00004 0.00000 -0.00004 -0.00003 0.00007 0.00001 0.00001 -0.00001 -0.00004 0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00003 0.00001 0.00000 0.00012 0.00001 -0.00010 0.00009 0.00036 -0.00008 0.00021 -0.00007 -0.00022 -0.00016 0.00002 0.00013 0.00001 -0.00014 -0.00005 0.00004 -0.00032 0.00007 -0.00004 -0.00002 0.00005 0.00028 0.00002 0.00003 -0.00001 -0.00014 0.00005 0.00005 0.00007 -0.00003 -0.00004 0.00003 0.00002 -0.00005 0.00006 -0.00003 -0.00003 0.00000 0.00003 -0.00003 -0.00003 -0.00002 0.00004 0.00003 -0.00004 0.00000 -0.00002 0.00002 -0.00001 0.00047 0.00055 0.00044 0.00010 0.00003 -0.00011 -0.00019 0.00003 -0.00004 0.00018 0.00020 0.00003 0.00005 0.00093 0.00085 0.00097 0.00082 0.00075 0.00087 0.00127 0.00119 0.00131 0.00242 0.00222 0.00259 0.00277 0.00257 0.00294 0.00230 0.00210 0.00246 0.00275 0.00289 0.00282 0.00267 0.00282 0.00275 0.00274 0.00288 0.00281 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00003 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 2.84285 2.65856 2.37590 2.62080 2.68692 1.93197 2.90319 2.90037 2.09201 2.91476 2.09275 2.09395 2.08764 2.08416 2.08924 2.08598 2.09046 2.08808 2.68582 2.68405 2.66338 2.07441 2.66766 2.06324 2.67312 2.07053 2.67172 2.07100 2.06934 2.02804 2.23421 2.00082 2.04815 1.84274 1.90047 1.86591 1.98938 1.93700 1.92232 1.98140 1.89524 1.87557 1.92385 1.92023 1.86321 1.93193 1.93160 1.91973 1.90289 1.89115 1.88544 1.93091 1.93987 1.93812 1.88314 1.88778 1.88193 2.17735 1.87816 2.22767 2.04715 2.14574 2.09029 2.09845 2.09215 2.09259 2.08094 2.08696 2.11528 2.10029 2.08478 2.09811 2.11677 2.07481 2.09160 2.07963 2.10065 2.10291 2.70436 -1.43592 0.64053 -0.04055 3.10589 3.14050 0.00394 -0.00320 -3.13976 -3.13882 0.00474 0.00493 -3.13469 -1.12883 1.01751 3.02685 3.06930 -1.06756 0.94179 0.88683 3.03316 -1.24067 -1.05227 1.05954 3.14158 0.99984 3.11164 -1.08950 -3.09310 -0.98129 1.10075 1.03723 -1.05451 3.13366 -1.09330 3.09815 1.00313 3.13969 1.04795 -1.04707 -3.13889 0.00252 0.00080 -3.14098 3.13842 -0.00350 -0.00116 3.14011 0.00006 3.14153 -3.14135 0.00012 0.00069 -3.14108 -3.14058 0.00084 -0.00053 3.14134 3.14118 -0.00014 0.00016 3.14147 -3.14126 0.00005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000077 0.000015 0.006772 0.001370 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.326739e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 10 10 11 11 12 12 13 13 14 4 8 8 8 9 24 5 6 15 7 16 17 18 19 20 21 22 23 10 11 12 25 13 26 14 27 14 28 29 1.5047 1.4068 1.2573 1.3869 1.422 1.0223 1.5362 1.5347 1.107 1.5424 1.1074 1.1081 1.1047 1.1029 1.1056 1.1039 1.1062 1.105 1.4213 1.4203 1.4094 1.0977 1.4117 1.0918 1.4145 1.0957 1.4138 1.0959 1.095 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 8 8 9 1 1 1 5 5 6 4 4 4 7 7 16 4 4 4 18 18 19 5 5 5 21 21 22 1 1 2 3 3 10 9 9 12 9 9 13 10 10 14 11 11 14 12 12 13 1 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 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 8 9 24 24 5 6 15 6 15 15 7 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 2 3 3 10 11 11 12 25 25 13 26 26 14 27 27 14 28 28 13 29 29 116.1912 128.0101 114.6446 117.3452 105.5611 108.8932 106.8967 113.9869 110.9946 110.1498 113.5249 108.5821 107.4615 110.2363 110.0242 106.7518 110.7097 110.6689 109.9946 109.0292 108.3521 108.0115 110.6317 111.1446 111.0468 107.904 108.1588 107.8241 124.7493 107.612 127.638 117.2915 122.9405 119.7678 120.2287 119.8732 119.8981 119.2291 119.5723 121.1986 120.3393 119.4504 120.2102 121.2801 118.8801 119.8398 119.1548 120.3568 120.4884 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 4 4 9 9 24 24 8 8 24 24 1 1 1 6 6 6 15 15 15 1 1 1 5 5 5 15 15 15 4 4 4 16 16 16 17 17 17 3 3 11 11 3 3 10 10 9 9 25 25 9 9 26 26 10 10 27 27 11 11 28 1 1 1 1 1 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 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 4 4 4 8 8 8 8 8 8 9 9 9 9 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 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 5 6 15 2 3 1 2 1 2 10 11 10 11 7 16 17 7 16 17 7 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 12 25 12 25 13 26 13 26 14 27 14 27 14 28 14 28 13 29 13 29 12 29 12 154.9216 -82.3041 36.6741 -2.3289 177.9529 179.9437 0.2362 -0.1855 -179.8931 -179.8512 0.2604 0.281 -179.6073 -64.7301 58.2499 173.3702 175.8106 -61.2094 53.9109 50.739 173.7191 -71.1607 -60.4291 60.58 179.8511 57.1276 178.1367 -62.5922 -177.3529 -56.3438 62.9273 59.2715 -60.5846 179.3837 -62.7945 177.3494 57.3178 179.7341 59.878 -60.1536 -179.846 0.1434 0.0461 -179.9645 179.8188 -0.2009 -0.0668 179.9134 0.003 179.9964 -179.9864 0.007 0.0398 -179.9707 -179.9401 0.0493 -0.0303 179.9859 179.9763 -0.0075 0.0088 179.9926 -179.9806 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.12319999999994 AuxInfo=1/0/N:7,6,5,14,12,13,10,11,4,9,8,3,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,13.1/rA:29OO1NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s1s2s3;s3;s9;s9;s10;s11;s12s13;s4;s5;s5;s6;s6;s6;s7;s7;s7;s3;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.290441 0.000000 2.233173 2.359744 0.000000 1.487659 2.748653 3.626876 0.000000 2.343334 4.158920 4.530037 1.530459 0.000000 2.424732 3.173941 4.245294 1.517684 2.558410 0.000000 3.107256 4.662968 5.004980 2.534263 1.524205 3.868830 0.000000 1.378366 1.212669 1.400888 2.441613 3.620368 3.085773 4.183575 0.000000 3.616712 2.991053 1.430823 4.924156 5.925499 5.431298 6.311978 2.510948 0.000000 4.630564 4.379744 2.424196 6.050331 6.865839 6.575032 7.209418 3.748260 1.410426 0.000000 4.317742 2.873592 2.482918 5.372974 6.585347 5.760301 6.941831 2.981855 1.405363 2.446898 0.000000 5.937674 5.343420 3.705168 7.310597 8.204597 7.777232 8.505970 4.924215 2.418696 1.395387 2.806000 0.000000 5.699116 4.212155 3.742427 6.766482 7.973436 7.109115 8.282390 4.374922 2.414344 2.803685 1.395239 2.419490 0.000000 6.391491 5.283495 4.223953 7.624509 8.696710 8.015350 8.986811 5.183041 2.794079 2.427450 2.428875 1.398602 1.398914 0.000000 2.103256 2.468746 3.890693 1.112202 2.219946 2.190861 2.641675 2.572144 5.026181 6.263311 5.238669 7.429895 6.598591 7.580648 0.000000 2.358142 4.533738 4.347578 2.164152 1.111950 2.971922 2.170343 3.735726 5.777772 6.537011 6.638616 7.918378 8.000966 8.568987 3.074447 0.000000 3.277859 4.917452 5.503817 2.171388 1.107809 2.650314 2.172353 4.515941 6.893813 7.863740 7.491430 9.199472 8.886401 9.659607 2.791997 1.769684 0.000000 2.649793 3.802304 4.331268 2.179956 2.826690 1.096863 4.301673 3.442933 5.548990 6.533999 6.060750 7.772215 7.382769 8.149261 3.109271 2.835861 2.870944 0.000000 2.718383 2.636560 4.039213 2.168298 3.507852 1.101257 4.676990 2.858879 5.014028 6.238178 5.124994 7.323340 6.412148 7.405169 2.495520 3.911634 3.711748 1.767524 0.000000 3.399363 4.012262 5.307946 2.176240 2.866571 1.095821 4.105300 4.086488 6.478492 7.653464 6.718116 8.840847 8.053573 9.023606 2.597199 3.465584 2.542902 1.773040 1.767786 0.000000 2.852019 4.315565 4.368643 2.781797 2.177430 4.266961 1.098117 3.739497 5.592679 6.415701 6.268496 7.678828 7.557059 8.186890 2.789754 2.546249 3.093504 4.689585 4.914478 4.721432 0.000000 3.690421 4.782197 5.564823 2.834232 2.185503 4.090307 1.096162 4.572751 6.788096 7.803966 7.223768 9.038105 8.547314 9.374380 2.543567 3.097448 2.534394 4.739140 4.808055 4.128694 1.769410 0.000000 3.991812 5.720302 5.838125 3.490527 2.175587 4.700919 1.096297 5.150450 7.163025 7.940699 7.895319 9.259977 9.221007 9.840371 3.713145 2.493149 2.526511 4.982511 5.603882 4.852397 1.767563 1.766841 0.000000 2.310078 3.220596 1.024372 3.797488 4.386746 4.477311 4.868140 2.081389 2.111503 2.573441 3.383246 3.964175 4.525132 4.762664 4.265438 3.970451 5.379033 4.370886 4.485140 5.545272 4.220161 5.598599 5.554038 0.000000 4.633606 4.902645 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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 1.13234 0.85934 0.94514 0.89288 0.98057 1.19220 1.26912 0.16606 0.40533 0.47117 1.13242 0.85926 0.96934 0.83421 1.29483 1.05981 1.06988 0.42360 0.22989 0.37314 1.15909 0.83118 0.81805 0.75017 0.96187 1.00298 1.16319 0.14124 0.21246 0.44873 1.17451 0.81402 0.75358 0.53196 0.72191 0.85993 0.94857 -0.00074 0.02584 0.08782 1.17427 0.81422 0.72657 0.61960 0.89571 0.88746 0.88837 0.14406 0.14296 0.10637 1.17419 0.81429 0.72627 0.68833 0.93574 0.91417 0.88723 0.24687 0.20277 0.15348 1.17422 0.81435 0.72668 0.67470 0.92777 0.91916 0.87523 0.23329 0.22023 0.14048 1.17442 0.81427 0.79982 0.11899 0.83890 0.86533 0.80470 0.08474 0.09870 0.13676 1.17440 0.81409 0.76813 0.29136 0.80932 0.94124 0.82337 -0.09580 -0.15533 0.14628 1.17431 0.81411 0.74776 0.53043 0.92328 0.90556 0.81743 0.12030 0.17199 0.25459 1.17431 0.81409 0.75024 0.54164 0.94276 0.90978 0.79296 0.05806 0.15186 0.21981 1.17439 0.81414 0.75731 0.50009 0.92421 0.91564 0.77956 0.02726 0.09273 0.21092 1.17439 0.81409 0.75622 0.52170 0.92364 0.91882 0.77568 -0.01868 0.12681 0.23106 1.17436 0.81417 0.75353 0.51268 0.94039 0.89576 0.79251 0.15404 0.00831 0.21585 0.51094 0.26044 0.50871 0.26807 0.51292 0.28732 0.51099 0.26328 0.50929 0.23373 0.51196 0.26752 0.51249 0.25806 0.51467 0.26860 0.51479 0.26521 0.48908 0.18598 0.52010 0.24956 0.50536 0.19305 0.51913 0.25293 0.51854 0.25192 0.51968 0.24914 -1.2245 -1.8073 0.9183 2.3683 -70.9453 -80.6856 -85.8761 -1.6577 -1.5194 -2.3511 8.2237 -1.5166 -6.7071 -1.6577 -1.5194 -2.3511 29.1919 -9.1264 -19.7782 20.6287 6.7799 -9.8005 -1.0613 2.3990 -1.3783 -11.1104 -4464.0032 -589.4076 -345.8339 16.5449 35.5555 52.7946 -40.8575 78.7157 -25.5574 -853.4184 -901.6165 -156.2219 -38.5369 24.5901 19.5564 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 0 178.12319999999994 AuxInfo=1/0/N:7,6,5,14,12,13,10,11,4,9,8,3,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,13.1/rA:29OO1NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s1s2s3;s3;s9;s9;s10;s11;s12s13;s4;s5;s5;s6;s6;s6;s7;s7;s7;s3;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.361402 0.000000 2.254607 2.373555 0.000000 1.504682 2.805964 3.652471 0.000000 2.421593 4.214157 4.633763 1.536187 0.000000 2.472857 3.307257 4.315598 1.534741 2.575305 0.000000 2.980195 4.616581 4.823858 2.574973 1.542430 3.953040 0.000000 1.406826 1.257268 1.386873 2.472210 3.688869 3.176316 4.057839 0.000000 3.644724 3.032860 1.421954 4.964791 6.022650 5.525537 6.126689 2.524713 0.000000 4.637967 4.428958 2.428018 6.075403 6.959882 6.646174 6.970965 3.757784 1.421268 0.000000 4.406567 2.956548 2.497158 5.477893 6.717803 5.930078 6.850264 3.049951 1.420346 2.458027 0.000000 5.976665 5.429816 3.728504 7.371952 8.320999 7.890052 8.296101 4.968853 2.454278 1.409423 2.836071 0.000000 5.797100 4.318439 3.767358 6.889358 8.119506 7.299577 8.194098 4.457050 2.443020 2.815311 1.411669 2.438947 0.000000 6.474162 5.395000 4.260072 7.732521 8.842040 8.184252 8.848528 5.260910 2.839491 2.449803 2.462580 1.414548 1.413826 0.000000 2.111359 2.451446 3.883503 1.107023 2.191790 2.179783 2.777210 2.561297 5.041349 6.276683 5.310511 7.482959 6.697228 7.673581 0.000000 2.618817 4.761108 4.732786 2.161099 1.107383 2.822290 2.187921 4.016218 6.154673 6.931636 7.020332 8.329705 8.401480 8.992137 3.090473 0.000000 3.380249 4.874708 5.620690 2.146953 1.108127 2.747813 2.185763 4.555833 6.988031 7.991327 7.574226 9.336722 8.983801 9.788565 2.571316 1.778094 0.000000 2.731902 4.024977 4.496992 2.185168 2.822287 1.104715 4.284110 3.614282 5.742314 6.695467 6.333530 7.976077 7.675026 8.416460 3.100720 2.619303 3.066384 0.000000 2.731744 2.787294 4.061241 2.183277 3.524875 1.102890 4.754122 2.927191 5.077077 6.271629 5.284652 7.407991 6.597256 7.558070 2.504182 3.812765 3.769806 1.797572 0.000000 3.438646 4.080102 5.359372 2.176733 2.853879 1.105600 4.257036 4.142106 6.549938 7.714206 6.852139 8.941405 8.213358 9.171363 2.537651 3.229392 2.574206 1.792166 1.786837 0.000000 2.644686 4.355372 4.103808 2.835289 2.190317 4.288751 1.103865 3.604518 5.354842 6.073728 6.194571 7.390147 7.486988 8.023400 3.088625 2.553800 3.105196 4.541523 4.950561 4.828420 0.000000 3.435781 4.526096 5.143415 2.854296 2.198565 4.262264 1.106188 4.241081 6.338174 7.299313 6.862598 8.550027 8.181654 8.951203 2.608771 3.112707 2.541035 4.829466 4.946635 4.432446 1.786883 0.000000 3.954660 5.716232 5.775507 3.530876 2.196402 4.765426 1.104960 5.106921 7.084231 7.821946 7.882696 9.158766 9.209067 9.793540 3.808590 2.525651 2.540692 4.957384 5.667374 4.955404 1.788775 1.786859 0.000000 2.276374 3.219668 1.022335 3.780092 4.478253 4.489575 4.628213 2.037410 2.098249 2.567899 3.392159 3.973839 4.541037 4.786920 4.232678 4.369258 5.533654 4.461957 4.437702 5.557774 3.815148 5.142610 5.456703 0.000000 4.593691 4.929393 2.638503 6.091574 6.777531 6.703076 6.758259 4.023233 2.186126 1.097716 3.452435 2.175737 3.913026 3.443014 6.448344 6.600940 7.849098 6.607014 6.481556 7.792592 5.807481 7.229588 7.502330 2.329466 0.000000 4.165435 2.237834 2.743251 4.983709 6.326032 5.379689 6.531774 2.759407 2.177184 3.445020 1.091822 3.927863 2.186706 3.455498 4.659782 6.760788 7.075157 5.937755 4.666443 6.200410 6.024697 6.423510 7.610079 3.752622 4.351136 0.000000 6.800834 6.462882 4.596303 8.244499 9.096771 8.771665 9.026768 5.906937 3.443363 2.169223 3.931720 1.095676 3.436038 2.182013 8.424224 9.018627 10.142918 8.769918 8.338682 9.844513 8.068081 9.346529 9.821522 4.657724 2.495302 5.023490 0.000000 6.522760 4.744415 4.656216 7.468937 8.771494 7.812819 8.864165 5.132548 3.431751 3.911220 2.165239 3.433902 1.095921 2.177586 7.154611 9.141519 9.563451 8.282364 7.026427 8.645825 8.230307 8.744272 9.909932 5.508152 5.008936 2.506677 4.345423 0.000000 7.567176 6.409233 5.355022 8.811613 9.932204 9.237730 9.915794 6.339962 3.934538 3.442836 3.453382 2.183061 2.183815 1.095049 8.722712 10.086792 10.873627 9.473134 8.573624 10.212711 9.080434 9.991661 10.856286 5.862462 4.347978 4.360308 2.519284 2.514729 0.000000 1.7941575 0.2751423 0.2585304 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= 166 166 166 166 166 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 6555 NPrTT= 33235 LenC2= 5888 LenP2D= 19487. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 8.97D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 165 166 166 166 166 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -632.221708338698 -632.214944992327 0.006763346371 -632.457643948150 -0.242698955822 -632.423216303805 0.034427644345 -632.542534065627 -0.119317761822 -632.568026727957 -0.025492662330 -632.568610925135 -0.000584197178 -632.568697866664 -0.000086941529 -632.568700751039 -0.000002884375 -632.568807096581 -0.000106345542 -632.568806796725 0.000000299857 -632.568807367384 -0.000000570659 -632.568807395963 -0.000000028579 -632.568807410763 -0.000000014800 -632.568807411625 -0.000000000862 -632.568807411670 -0.000000000045 -632.568807411686 -0.000000000016 -632.568807412 17 6.299770583123e+02 -3.192502300552e+03 1.071186884255e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247748. IVT= 107348 IEndB= 107348 NGot= 939524096 MDV= 833776369 LenX= 833776369 LenY= 833747028 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.81761938e-01 -7.11030690e-01 3.61269919e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 8 7 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 -0.004118546 -0.013296756 0.002423568 0.008530212 0.060144855 -0.023836903 0.007202662 0.009513793 -0.004372338 -0.000757194 -0.006092915 0.004322518 -0.009184152 0.000845036 0.003882449 0.003914385 0.011573679 0.003877875 -0.001239009 -0.005735947 -0.004209699 0.007129711 -0.059718937 0.021297200 -0.019300675 -0.008164868 0.005241157 -0.001375810 0.000967434 -0.000225172 -0.007667705 0.012258069 -0.003842677 0.006685021 -0.008984903 0.002660171 0.004886199 0.006276516 -0.002852379 0.011092201 0.002490718 -0.002066401 -0.003443719 -0.000900565 0.003797327 0.000768879 0.004546076 -0.001222248 -0.000112572 0.001488959 -0.001466384 -0.001398300 -0.005671104 0.002786489 0.001359233 0.001410441 -0.001151589 -0.005920908 0.002229140 -0.001505492 0.004576065 -0.001497788 -0.001088313 -0.002086605 0.005175332 -0.003126673 -0.004068784 -0.004605483 -0.000424997 -0.002027398 0.004044599 -0.001376457 -0.003671329 -0.005615753 0.002503195 0.000985237 -0.003201403 0.001121937 0.002577703 -0.003082543 0.000895505 0.001035653 0.003163808 -0.001300286 0.005629544 0.000440509 -0.000741384 0.060144855 0.010980172 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -632.578361285827 -632.578369819482 -0.000008533655 -632.578369600702 0.000000218780 -632.578369852623 -0.000000251921 -632.578369859288 -0.000000006665 -632.578369859890 -0.000000000602 -632.578369859995 -0.000000000105 -632.578369860004 -0.000000000009 -632.578369860 8 6.293988879374e+02 -3.175482880122e+03 1.063017730868e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247748. IVT= 107348 IEndB= 107348 NGot= 939524096 MDV= 833776369 LenX= 833776369 LenY= 833747028 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 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 -18.796722 -18.750098 -14.046144 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-0.000014286 0.000008465 -0.000002258 0.000000062 0.000002521 -0.000002178 0.000001617 -0.000003378 -0.000006376 0.000001371 0.000000255 -0.000002792 -0.000003785 -0.000004294 -0.000005821 -0.000001726 -0.000002495 178.12319999999994 AuxInfo=1/0/N:7,6,5,14,12,13,10,11,4,9,8,3,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,13.1/rA:29OO1NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s1s2s3;s3;s9;s9;s10;s11;s12s13;s4;s5;s5;s6;s6;s6;s7;s7;s7;s3;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000259745 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 178.12319999999994 0 1 AuxInfo=1/0/N:7,6,5,14,12,13,10,11,4,9,8,3,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,13.1/rA:29OO1NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s1s2s3;s3;s9;s9;s10;s11;s12s13;s4;s5;s5;s6;s6;s6;s7;s7;s7;s3;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21803.inp" -scrdir="/scratch/" chk=000259745-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 000259745 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 16 16 14 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 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 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| 0.000201 0.000054 0.101171 0.032159 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.227441e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 850.4878831543 170 396 170 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 29 29 29 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 0 178.12319999999994 AuxInfo=1/0/N:7,6,5,14,12,13,10,11,4,9,8,3,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,13.1/rA:29OO1NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s1s2s3;s3;s9;s9;s10;s11;s12s13;s4;s5;s5;s6;s6;s6;s7;s7;s7;s3;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.361402 0.000000 2.254608 2.373555 0.000000 1.504681 2.805964 3.652471 0.000000 2.421593 4.214157 4.633763 1.536186 0.000000 2.472857 3.307257 4.315598 1.534742 2.575305 0.000000 2.980195 4.616581 4.823859 2.574974 1.542431 3.953041 0.000000 1.406825 1.257269 1.386874 2.472209 3.688868 3.176316 4.057839 0.000000 3.644724 3.032861 1.421954 4.964791 6.022650 5.525537 6.126689 2.524713 0.000000 4.637967 4.428958 2.428017 6.075402 6.959882 6.646174 6.970966 3.757784 1.421268 0.000000 4.406567 2.956548 2.497158 5.477893 6.717803 5.930078 6.850264 3.049951 1.420346 2.458026 0.000000 5.976666 5.429817 3.728504 7.371952 8.320999 7.890052 8.296101 4.968853 2.454278 1.409424 2.836071 0.000000 5.797099 4.318439 3.767358 6.889357 8.119506 7.299577 8.194098 4.457050 2.443020 2.815311 1.411669 2.438947 0.000000 6.474163 5.395000 4.260072 7.732521 8.842040 8.184252 8.848528 5.260910 2.839491 2.449803 2.462580 1.414548 1.413826 0.000000 2.111360 2.451445 3.883503 1.107024 2.191790 2.179783 2.777211 2.561297 5.041349 6.276682 5.310511 7.482959 6.697228 7.673581 0.000000 2.618817 4.761108 4.732786 2.161099 1.107382 2.822290 2.187921 4.016218 6.154673 6.931636 7.020332 8.329705 8.401479 8.992137 3.090473 0.000000 3.380249 4.874708 5.620690 2.146953 1.108127 2.747813 2.185763 4.555833 6.988031 7.991327 7.574226 9.336722 8.983801 9.788565 2.571317 1.778094 0.000000 2.731901 4.024977 4.496992 2.185168 2.822287 1.104715 4.284111 3.614282 5.742314 6.695467 6.333529 7.976077 7.675025 8.416460 3.100720 2.619304 3.066385 0.000000 2.731744 2.787294 4.061241 2.183277 3.524875 1.102890 4.754123 2.927191 5.077077 6.271628 5.284652 7.407991 6.597255 7.558070 2.504182 3.812765 3.769807 1.797572 0.000000 3.438646 4.080101 5.359372 2.176733 2.853879 1.105599 4.257035 4.142105 6.549938 7.714206 6.852138 8.941404 8.213357 9.171362 2.537651 3.229392 2.574207 1.792166 1.786836 0.000000 2.644687 4.355372 4.103808 2.835289 2.190318 4.288751 1.103865 3.604518 5.354843 6.073728 6.194571 7.390147 7.486989 8.023401 3.088625 2.553800 3.105196 4.541523 4.950561 4.828420 0.000000 3.435781 4.526096 5.143415 2.854296 2.198565 4.262264 1.106188 4.241080 6.338174 7.299312 6.862597 8.550027 8.181653 8.951203 2.608770 3.112706 2.541035 4.829466 4.946635 4.432446 1.786883 0.000000 3.954660 5.716233 5.775508 3.530876 2.196402 4.765426 1.104961 5.106921 7.084232 7.821946 7.882697 9.158766 9.209067 9.793540 3.808590 2.525651 2.540692 4.957384 5.667375 4.955404 1.788775 1.786860 0.000000 2.276375 3.219668 1.022335 3.780092 4.478253 4.489575 4.628214 2.037411 2.098248 2.567898 3.392159 3.973838 4.541036 4.786920 4.232678 4.369258 5.533655 4.461958 4.437702 5.557774 3.815149 5.142610 5.456704 0.000000 4.593691 4.929393 2.638503 6.091573 6.777531 6.703076 6.758260 4.023233 2.186126 1.097716 3.452435 2.175737 3.913026 3.443014 6.448344 6.600940 7.849098 6.607013 6.481556 7.792592 5.807481 7.229587 7.502331 2.329465 0.000000 4.165435 2.237835 2.743250 4.983709 6.326032 5.379689 6.531774 2.759407 2.177184 3.445020 1.091822 3.927862 2.186706 3.455497 4.659782 6.760788 7.075157 5.937755 4.666443 6.200410 6.024698 6.423509 7.610080 3.752622 4.351136 0.000000 6.800833 6.462882 4.596303 8.244498 9.096771 8.771665 9.026768 5.906937 3.443362 2.169223 3.931720 1.095676 3.436038 2.182012 8.424223 9.018627 10.142918 8.769917 8.338682 9.844512 8.068081 9.346528 9.821522 4.657723 2.495302 5.023489 0.000000 6.522761 4.744416 4.656216 7.468937 8.771495 7.812819 8.864166 5.132549 3.431752 3.911220 2.165240 3.433902 1.095922 2.177586 7.154612 9.141520 9.563451 8.282364 7.026427 8.645825 8.230308 8.744271 9.909933 5.508152 5.008936 2.506678 4.345423 0.000000 7.567176 6.409233 5.355021 8.811613 9.932204 9.237731 9.915794 6.339963 3.934538 3.442836 3.453382 2.183061 2.183815 1.095049 8.722712 10.086792 10.873627 9.473133 8.573624 10.212711 9.080434 9.991660 10.856286 5.862462 4.347978 4.360307 2.519284 2.514729 0.000000 C11H15NO2 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 0 178.12319999999994 AuxInfo=1/0/N:7,6,5,14,12,13,10,11,4,9,8,3,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,13.1/rA:29OO1NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s1s2s3;s3;s9;s9;s10;s11;s12s13;s4;s5;s5;s6;s6;s6;s7;s7;s7;s3;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7941573 0.2751423 0.2585304 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= 6555 NPrTT= 33235 LenC2= 5888 LenP2D= 19487. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 8.97D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 166 166 166 166 166 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -632.237884887858 -632.178576645893 0.059308241965 -632.442114208503 -0.263537562610 -632.429076890362 0.013037318142 -632.529192515625 -0.100115625263 -632.577653260771 -0.048460745146 -632.578158106318 -0.000504845547 -632.578311829121 -0.000153722803 -632.578316603820 -0.000004774699 -632.578383999221 -0.000067395400 -632.578383608812 0.000000390409 -632.578384401511 -0.000000792700 -632.578384501827 -0.000000100316 -632.578384558888 -0.000000057061 -632.578384560077 -0.000000001189 -632.578384560154 -0.000000000077 -632.578384560175 -0.000000000021 -632.578384560 17 6.293988279362e+02 -3.175482692363e+03 1.063017596713e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248032. IVT= 107632 IEndB= 107632 NGot= 939524096 MDV= 833776085 LenX= 833776085 LenY= 833746744 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= 14535 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108148999. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 6.82D-15 1.11D-09 XBig12= 3.26D+02 1.34D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 6.82D-15 1.11D-09 XBig12= 7.01D+01 2.22D+00. 87 vectors produced by pass 2 Test12= 6.82D-15 1.11D-09 XBig12= 3.10D-01 8.98D-02. 87 vectors produced by pass 3 Test12= 6.82D-15 1.11D-09 XBig12= 9.01D-05 9.51D-04. 48 vectors produced by pass 4 Test12= 6.82D-15 1.11D-09 XBig12= 1.66D-08 1.42D-05. 4 vectors produced by pass 5 Test12= 6.82D-15 1.11D-09 XBig12= 1.43D-12 1.34D-07. 2 vectors produced by pass 6 Test12= 6.82D-15 1.11D-09 XBig12= 4.85D-16 2.40D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 402 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 201.652 4.672 119.120 3.509 -17.537 88.490 314.781 9.428 231.332 7.059 -65.193 150.258 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1226.600S 2018-02-20T17:56:27.000+01:00 -18.79674 -18.75010 -14.04615 -10.04904 -9.95943 -9.95773 -9.91036 -9.90911 -9.90545 -9.90204 -9.90046 -9.89935 -9.88833 -9.88379 -1.00667 -0.92636 -0.87220 -0.77155 -0.72862 -0.68045 -0.67606 -0.65939 -0.59785 -0.57195 -0.55985 -0.53061 -0.51077 -0.49338 -0.47512 -0.43894 -0.41923 -0.40168 -0.39625 -0.38988 -0.38547 -0.38306 -0.37867 -0.37139 -0.35698 -0.34059 -0.32831 -0.32081 -0.31218 -0.30760 -0.30417 -0.30071 -0.28616 -0.27428 -0.24863 -0.22878 -0.22642 -0.19511 -0.04298 -0.03787 0.00731 0.05257 0.06531 0.08717 0.09211 0.10028 0.10540 0.12421 0.12718 0.13299 0.13559 0.14134 0.15471 0.15668 0.16391 0.16693 0.17357 0.18147 0.18964 0.19642 0.19946 0.20905 0.21236 0.21768 0.22486 0.24156 0.25850 0.26369 0.26657 0.27502 0.28570 0.29023 0.29548 0.29852 0.31975 0.32683 0.33171 0.33444 0.34452 0.35587 0.36010 0.36643 0.37370 0.38360 0.39434 0.39725 0.39905 0.40639 0.42525 0.43130 0.43713 0.44047 0.46230 0.47533 0.47650 0.48787 0.51109 0.51594 0.56031 0.59087 0.59656 0.60844 0.62088 0.62586 0.65262 0.66816 0.70636 0.74046 0.78535 0.79586 0.83021 0.84444 0.86332 0.87280 0.89067 0.90094 0.91278 0.94764 0.96271 0.97465 1.00427 1.01320 1.01748 1.04269 1.05327 1.08643 1.09754 1.10892 1.12026 1.13612 1.15136 1.17500 1.20419 1.21825 1.25465 1.29442 1.35460 1.38124 1.44503 1.48479 1.69331 1.74891 22.28649 22.38863 22.47628 22.54441 22.55757 22.60014 22.63204 22.63309 22.65779 22.67335 22.77007 31.49497 41.52720 41.54577 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 O O N 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 -0.333731 -0.275906 -0.463407 0.073033 -0.375554 -0.705847 -0.688193 0.259893 0.478100 -0.444807 -0.357739 -0.195911 -0.210480 -0.258085 0.227006 0.208527 0.195248 0.216898 0.252463 0.212421 0.232426 0.210152 0.215394 0.326542 0.221642 0.299961 0.225789 0.225824 0.228340 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 O N C C C C C C C C C C C -0.333731 -0.275906 -0.136865 0.300039 0.028222 -0.024065 -0.030220 0.259893 0.478100 -0.223165 -0.057779 0.029878 0.015344 -0.029745 0.00000 -4.30253385e-01 7.05326929e-01 -4.79239155e-01 2.01651673e+02 4.67226261e+00 1.19119640e+02 3.50893635e+00 -1.75372131e+01 8.84896464e+01 -0.0007 0.0005 0.0008 2.5160 4.6101 10.4559 35.7817 40.0174 77.6853 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.5199 39.9032 77.6739 83.0195 93.9757 114.1435 181.0324 212.6569 214.1386 239.6566 248.0322 296.2489 342.0365 380.7853 408.6183 420.4026 476.9524 509.7603 584.6062 613.8487 639.8811 696.4200 700.2890 702.0083 752.9835 765.9384 803.7903 841.1972 849.0579 874.6952 913.1150 965.3796 970.9751 977.5868 985.4867 996.1236 998.1131 1029.0785 1039.8366 1089.5361 1111.6486 1129.5220 1159.2210 1172.1723 1182.5402 1189.2639 1257.9075 1266.1811 1295.7313 1323.7683 1336.6224 1359.6292 1385.9214 1387.0893 1389.5069 1432.7924 1452.9879 1465.9963 1476.0846 1480.1375 1485.5838 1487.7655 1515.6105 1600.3124 1617.4480 1658.0655 2982.4395 2985.4662 2990.0206 3016.4973 3041.2641 3076.5298 3085.3249 3091.6186 3101.0325 3112.7692 3131.6237 3143.8420 3164.9343 3189.6522 3542.2731 3.3439 4.0947 6.9594 3.9625 3.1253 2.4780 2.2254 1.1783 1.9230 1.8244 4.1078 4.3594 6.2858 3.2017 2.9276 2.8166 2.9226 2.8321 5.5576 6.3412 1.2705 2.1688 4.3528 5.0217 2.4953 1.6778 1.7213 1.2658 2.3994 3.4382 1.4311 1.4544 1.3531 2.8477 4.4737 1.3037 1.9095 2.1129 3.2824 1.5598 1.8455 2.2766 3.0129 1.0506 1.9863 1.1156 1.9095 1.3088 1.2939 1.3832 1.2368 1.7031 3.9714 1.3282 1.2883 2.3596 1.0749 1.0610 1.0447 1.0448 2.2162 1.0551 2.2801 5.3483 6.0334 8.4193 1.0385 1.0517 1.0423 1.0869 1.0992 1.0997 1.0986 1.0999 1.1007 1.0883 1.0869 1.0935 1.0996 1.0952 1.0759 0.0023 0.0038 0.0247 0.0161 0.0163 0.0190 0.0430 0.0314 0.0520 0.0617 0.1489 0.2254 0.4333 0.2735 0.2880 0.2933 0.3917 0.4336 1.1191 1.4078 0.3065 0.6197 1.2577 1.4581 0.8336 0.5799 0.6552 0.5277 1.0191 1.5499 0.7030 0.7986 0.7516 1.6035 2.5599 0.7621 1.1208 1.3184 2.0911 1.0909 1.3437 1.7113 2.3855 0.8505 1.6366 0.9297 1.7802 1.2363 1.2799 1.4281 1.3019 1.8550 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