Gaussian 09 GINC-KIMIK2030 CBGUSER 000297483 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 195.09760959999994 0 1 AuxInfo=1/0/N:14,8,9,10,11,13,6,7,12,1,2,3,5,4/E:(2,3)(4,5)(10,11,12)/CRV:6.3,14.1/rA:28FFFO1NCCCCCCCC3CHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s6;s7s8;s7s9;s1s2s3s6;s4s5;s13;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s5;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-910.inp" -scrdir="/scratch/" chk=000297483.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 000297483 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 19 19 19 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 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 1 1 0 2 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 13 14 14 14 12 12 12 13 7 13 25 8 9 12 15 10 11 16 10 17 18 11 19 20 21 22 23 24 14 26 27 28 1.3456 1.3444 1.3456 1.2198 1.486 1.3989 1.0122 1.5398 1.5398 1.5382 1.1242 1.543 1.543 1.1295 1.5322 1.1085 1.1073 1.5321 1.1073 1.1084 1.1081 1.1087 1.1087 1.1081 1.5032 1.1033 1.0973 1.0973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 7 7 13 8 8 8 9 9 12 5 5 5 10 10 11 6 6 6 10 10 17 6 6 6 11 11 19 7 7 7 8 8 21 7 7 7 9 9 23 1 1 1 2 2 3 4 4 5 13 13 13 26 26 27 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 13 25 25 9 12 15 12 15 15 10 11 16 11 16 16 10 17 18 17 18 18 11 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 2 3 6 3 6 6 5 14 14 26 27 28 27 28 28 121.2818 116.8549 121.8633 110.7622 110.8114 108.3764 110.8119 108.3763 107.5837 110.4482 110.4526 107.3859 111.2398 108.6003 108.5972 110.6759 110.5809 110.6167 109.2367 109.8898 105.7184 110.6764 110.6165 110.5805 109.8892 109.2368 105.7189 113.2123 108.6153 109.6498 109.9564 109.6213 105.4936 113.2109 109.6477 108.6166 109.6206 109.959 105.4938 103.3394 103.0549 114.6987 103.3395 116.0415 114.6963 120.791 124.0498 115.1592 109.6798 112.4902 112.4446 106.9228 106.9161 108.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 13 13 13 25 25 25 7 7 25 25 9 9 9 12 12 12 15 15 15 8 8 8 12 12 12 15 15 15 8 8 8 9 9 9 15 15 15 5 5 5 11 11 11 16 16 16 5 5 5 10 10 10 16 16 16 6 6 6 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 7 7 7 7 7 7 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 10 11 16 10 11 16 4 14 4 14 10 17 18 10 17 18 10 17 18 11 19 20 11 19 20 11 19 20 1 2 3 1 2 3 1 2 3 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 7 21 22 7 21 22 7 21 22 7 23 24 7 23 24 7 23 24 26 27 28 26 27 28 -118.3659 118.1504 -0.1071 61.6828 -61.8008 179.9416 0.0275 -179.9564 179.9762 -0.0076 57.3814 178.5706 -64.6573 -179.2108 -58.0216 58.7506 -61.3829 59.8063 176.5784 -57.3829 64.6552 -178.5724 179.2095 -58.7524 58.02 61.3814 -176.5805 -59.8081 177.8287 -61.6819 58.8055 -58.7921 61.6973 -177.8153 59.5184 -179.9922 -59.5047 -72.4171 165.1495 50.3414 50.6095 -71.824 173.368 170.0695 47.6361 -67.172 72.414 -50.3411 -165.149 -50.61 -173.3652 71.8269 -170.0719 67.1729 -47.635 -54.463 67.2212 -177.2374 -176.4441 -54.7599 60.7816 68.0007 -170.3151 -54.7737 54.4647 177.235 -67.2222 -67.9987 54.7716 170.3144 176.4457 -60.784 54.7588 0.2844 119.1438 -118.5374 -179.7323 -60.873 61.4458 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 168 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 28 28 28 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= 6328 NPrTT= 32214 LenC2= 5795 LenP2D= 19672. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.57D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 50 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00211 0.00288 0.00443 0.00492 0.00534 0.00813 0.01712 0.01802 0.01882 0.03512 0.03695 0.03745 0.03941 0.04453 0.04691 0.04726 0.04787 0.04965 0.05391 0.05566 0.05669 0.06157 0.06453 0.07078 0.07328 0.07673 0.07888 0.07925 0.07993 0.08212 0.08297 0.08435 0.09112 0.11573 0.13407 0.14762 0.15522 0.15569 0.15641 0.16004 0.16864 0.17859 0.20056 0.21211 0.22779 0.23269 0.25045 0.25841 0.26305 0.26759 0.27383 0.28055 0.28431 0.28820 0.30171 0.31038 0.32131 0.32356 0.32693 0.32747 0.32753 0.32792 0.32851 0.32925 0.33058 0.33394 0.33629 0.33864 0.34474 0.35143 0.35773 0.37688 0.44841 0.45455 0.52994 0.56125 0.84414 RFO step: Lambda=-3.69046417D-08. 1 2 0.00051787 0.00000024 0.00000022 0.00000001 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 2.68466 2.68780 2.67902 2.40000 2.79897 2.61986 1.92928 2.93448 2.93389 2.87319 2.09578 2.93580 2.92268 2.08990 2.91569 2.08759 2.09215 2.92508 2.09497 2.08794 2.09576 2.08583 2.09093 2.09273 2.88509 2.08566 2.08638 2.08557 2.12391 2.07683 2.08242 1.94374 1.94214 1.89642 1.93576 1.89641 1.84581 1.94736 1.92340 1.85512 1.93099 1.88504 1.92001 1.92840 1.92131 1.90788 1.92077 1.91514 1.86940 1.93134 1.90071 1.92269 1.93618 1.91393 1.85765 1.96082 1.88959 1.89900 1.91703 1.92812 1.86646 1.97272 1.92094 1.88321 1.91838 1.90201 1.86291 1.84883 1.85003 1.96562 1.85162 1.96986 1.96792 2.12420 2.13666 2.02231 1.90440 1.98480 1.90267 1.89931 1.86948 1.89975 -1.37913 2.75164 0.67175 1.77127 -0.38115 -2.46103 0.01053 -3.12660 -3.13989 0.00615 0.98679 3.11187 -1.12248 -3.12681 -1.00173 1.04711 -1.10145 1.02363 3.07247 -0.96718 1.16543 -3.08655 -3.14036 -1.00775 1.02346 1.12106 -3.02951 -0.99830 3.09822 -1.09240 1.00550 -1.01088 1.08169 -3.10360 1.04200 3.13457 -1.05072 -1.20675 2.95637 0.93385 0.94134 -1.17871 3.08195 3.04368 0.92362 -1.09890 1.23552 -0.91676 -2.94330 -0.92641 -3.07869 1.17796 -3.00776 1.12316 -0.90338 -0.97708 1.12722 -3.10116 -3.10249 -0.99819 1.05661 1.12785 -3.05104 -0.99623 0.94550 3.09918 -1.14813 -1.16621 0.98747 3.02334 3.07002 -1.05948 0.97639 1.02459 -3.13479 -1.01168 -2.12150 0.00231 2.12543 -0.00003 -0.00003 -0.00006 0.00004 0.00002 -0.00001 0.00000 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0.00000 0.00000 0.00001 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 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00001 0.00002 0.00002 0.00000 -0.00002 0.00001 0.00002 -0.00004 0.00002 -0.00004 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00005 0.00000 0.00002 0.00002 -0.00001 0.00002 0.00005 -0.00008 0.00000 -0.00007 0.00001 0.00007 0.00006 -0.00007 -0.00040 -0.00037 -0.00039 -0.00015 -0.00012 -0.00014 0.00024 0.00044 0.00000 0.00019 -0.00003 -0.00003 -0.00002 0.00003 0.00002 0.00004 0.00003 0.00003 0.00004 0.00007 0.00008 0.00005 0.00001 0.00002 0.00000 0.00001 0.00002 -0.00001 -0.00019 -0.00015 -0.00011 -0.00014 -0.00010 -0.00006 -0.00016 -0.00012 -0.00008 0.00008 0.00007 0.00006 0.00007 0.00006 0.00005 0.00009 0.00007 0.00006 -0.00007 -0.00009 -0.00007 -0.00004 -0.00007 -0.00004 -0.00006 -0.00008 -0.00006 -0.00005 -0.00003 -0.00002 -0.00004 -0.00002 -0.00001 -0.00004 -0.00002 -0.00001 -0.00003 -0.00001 -0.00002 -0.00004 -0.00002 -0.00003 -0.00002 0.00000 -0.00002 -0.00224 -0.00219 -0.00232 -0.00244 -0.00239 -0.00252 -0.00006 -0.00008 -0.00013 0.00001 0.00006 0.00002 -0.00001 -0.00005 -0.00003 0.00006 0.00000 -0.00006 0.00011 -0.00008 0.00000 0.00000 0.00001 0.00012 -0.00002 -0.00003 0.00000 -0.00001 0.00002 -0.00004 -0.00007 0.00005 0.00002 0.00000 -0.00007 -0.00006 0.00014 0.00002 -0.00001 0.00003 0.00002 0.00000 -0.00008 -0.00006 -0.00006 0.00000 0.00002 0.00011 0.00000 0.00002 0.00010 -0.00005 -0.00006 0.00003 -0.00004 0.00004 -0.00004 0.00003 -0.00001 -0.00003 0.00001 -0.00006 0.00007 -0.00001 -0.00008 0.00007 0.00002 0.00003 -0.00007 0.00002 0.00008 -0.00008 0.00002 0.00005 -0.00012 -0.00007 0.00008 0.00007 -0.00001 0.00001 0.00008 -0.00009 0.00005 -0.00014 -0.00001 0.00002 -0.00001 0.00009 -0.00016 -0.00009 -0.00005 -0.00085 -0.00079 -0.00075 -0.00038 -0.00066 0.00031 0.00004 0.00006 0.00007 0.00004 0.00010 0.00010 0.00008 0.00003 0.00003 0.00001 0.00015 0.00013 0.00014 0.00013 0.00011 0.00012 0.00021 0.00019 0.00020 -0.00073 -0.00066 -0.00051 -0.00069 -0.00062 -0.00047 -0.00072 -0.00066 -0.00050 0.00018 0.00027 0.00022 0.00007 0.00016 0.00011 0.00014 0.00024 0.00018 0.00000 -0.00007 -0.00007 0.00011 0.00004 0.00004 -0.00004 -0.00011 -0.00011 -0.00016 -0.00016 -0.00015 -0.00026 -0.00026 -0.00025 -0.00019 -0.00019 -0.00018 -0.00024 -0.00025 -0.00023 -0.00020 -0.00021 -0.00019 -0.00019 -0.00020 -0.00018 0.00161 0.00158 0.00159 0.00188 0.00185 0.00186 -0.00009 -0.00008 -0.00014 0.00002 0.00004 0.00000 0.00000 -0.00003 -0.00002 0.00008 -0.00002 -0.00007 0.00012 -0.00009 -0.00002 0.00001 0.00001 0.00011 -0.00002 -0.00003 0.00001 -0.00001 0.00002 -0.00003 -0.00008 0.00002 0.00003 0.00002 -0.00005 -0.00007 0.00012 0.00004 0.00002 0.00000 0.00004 -0.00003 -0.00007 -0.00008 -0.00005 0.00000 0.00000 0.00013 0.00001 0.00002 0.00010 -0.00004 -0.00007 0.00002 -0.00003 0.00005 -0.00004 0.00003 -0.00001 -0.00002 -0.00001 -0.00008 0.00009 -0.00002 -0.00008 0.00007 0.00002 0.00003 -0.00006 0.00002 0.00009 -0.00009 0.00000 0.00006 -0.00017 -0.00007 0.00011 0.00009 -0.00002 0.00003 0.00014 -0.00017 0.00006 -0.00020 0.00000 0.00009 0.00005 0.00002 -0.00055 -0.00046 -0.00044 -0.00100 -0.00091 -0.00089 -0.00014 -0.00021 0.00031 0.00024 0.00003 0.00003 0.00002 0.00013 0.00013 0.00012 0.00006 0.00005 0.00004 0.00022 0.00021 0.00019 0.00014 0.00013 0.00011 0.00022 0.00021 0.00019 -0.00091 -0.00081 -0.00062 -0.00082 -0.00073 -0.00053 -0.00088 -0.00078 -0.00059 0.00026 0.00034 0.00028 0.00014 0.00022 0.00016 0.00023 0.00031 0.00025 -0.00007 -0.00016 -0.00014 0.00007 -0.00003 -0.00001 -0.00009 -0.00019 -0.00017 -0.00020 -0.00019 -0.00017 -0.00030 -0.00029 -0.00026 -0.00023 -0.00022 -0.00019 -0.00027 -0.00026 -0.00025 -0.00024 -0.00023 -0.00022 -0.00021 -0.00021 -0.00020 -0.00063 -0.00062 -0.00073 -0.00056 -0.00054 -0.00065 2.68457 2.68772 2.67888 2.40002 2.79901 2.61986 1.92928 2.93445 2.93387 2.87327 2.09576 2.93573 2.92279 2.08981 2.91568 2.08760 2.09216 2.92519 2.09495 2.08791 2.09577 2.08582 2.09095 2.09270 2.88501 2.08568 2.08640 2.08560 2.12386 2.07676 2.08253 1.94377 1.94215 1.89642 1.93580 1.89638 1.84575 1.94729 1.92336 1.85512 1.93099 1.88517 1.92002 1.92842 1.92141 1.90783 1.92070 1.91516 1.86936 1.93139 1.90066 1.92271 1.93617 1.91392 1.85765 1.96074 1.88968 1.89897 1.91696 1.92819 1.86648 1.97275 1.92088 1.88323 1.91847 1.90193 1.86292 1.84889 1.84985 1.96554 1.85173 1.96996 1.96790 2.12424 2.13680 2.02214 1.90446 1.98460 1.90267 1.89940 1.86953 1.89977 -1.37968 2.75118 0.67131 1.77027 -0.38205 -2.46192 0.01039 -3.12682 -3.13958 0.00639 0.98682 3.11190 -1.12245 -3.12669 -1.00160 1.04723 -1.10140 1.02369 3.07251 -0.96696 1.16564 -3.08635 -3.14022 -1.00762 1.02358 1.12128 -3.02930 -0.99811 3.09731 -1.09321 1.00487 -1.01170 1.08096 -3.10414 1.04112 3.13379 -1.05131 -1.20649 2.95671 0.93413 0.94149 -1.17849 3.08211 3.04391 0.92393 -1.09865 1.23545 -0.91692 -2.94344 -0.92635 -3.07872 1.17795 -3.00785 1.12297 -0.90355 -0.97728 1.12703 -3.10133 -3.10278 -0.99847 1.05635 1.12762 -3.05125 -0.99643 0.94523 3.09893 -1.14838 -1.16645 0.98725 3.02312 3.06980 -1.05969 0.97619 1.02395 -3.13541 -1.01240 -2.12206 0.00177 2.12478 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000011 0.002261 0.000518 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.013735e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 13 14 14 14 12 12 12 13 7 13 25 8 9 12 15 10 11 16 10 17 18 11 19 20 21 22 23 24 14 26 27 28 1.4207 1.4223 1.4177 1.27 1.4811 1.3864 1.0209 1.5529 1.5525 1.5204 1.109 1.5536 1.5466 1.1059 1.5429 1.1047 1.1071 1.5479 1.1086 1.1049 1.109 1.1038 1.1065 1.1074 1.5267 1.1037 1.1041 1.1036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 7 7 13 8 8 8 9 9 12 5 5 5 10 10 11 6 6 6 10 10 17 6 6 6 11 11 19 7 7 7 8 8 21 7 7 7 9 9 23 1 1 1 2 2 3 4 4 5 13 13 13 26 26 27 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 13 25 25 9 12 15 12 15 15 10 11 16 11 16 16 10 17 18 17 18 18 11 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 2 3 6 3 6 6 5 14 14 26 27 28 27 28 28 121.691 118.9934 119.3137 111.3679 111.2762 108.6569 110.9106 108.6564 105.7574 111.5758 110.2029 106.2907 110.6377 108.0047 110.0086 110.4891 110.0831 109.3132 110.0518 109.7295 107.1086 110.6576 108.9024 110.1618 110.9347 109.6603 106.4358 112.3465 108.2654 108.8045 109.8378 110.4733 106.94 113.0285 110.0617 107.9 109.915 108.9772 106.737 105.9302 105.9987 112.6215 106.0901 112.8648 112.7535 121.7079 122.4218 115.8698 109.1141 113.7209 109.0151 108.8225 107.1133 108.8479 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 13 13 13 25 25 25 7 7 25 25 9 9 9 12 12 12 15 15 15 8 8 8 12 12 12 15 15 15 8 8 8 9 9 9 15 15 15 5 5 5 11 11 11 16 16 16 5 5 5 10 10 10 16 16 16 6 6 6 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 7 7 7 7 7 7 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 10 11 16 10 11 16 4 14 4 14 10 17 18 10 17 18 10 17 18 11 19 20 11 19 20 11 19 20 1 2 3 1 2 3 1 2 3 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 7 21 22 7 21 22 7 21 22 7 23 24 7 23 24 7 23 24 26 27 28 26 27 -79.0182 157.6574 38.4885 101.4864 -21.838 -141.0069 0.6036 -179.1413 -179.9026 0.3526 56.5387 178.2971 -64.3132 -179.1532 -57.3948 59.9949 -63.1086 58.6498 176.0395 -55.4155 66.7741 -176.8461 -179.9295 -57.7398 58.64 64.2321 -173.5783 -57.1985 177.5148 -62.5897 57.6107 -57.9192 61.9762 -177.8234 59.7022 179.5976 -60.202 -69.1419 169.3877 53.5058 53.9351 -67.5353 176.5828 174.3899 52.9195 -62.9624 70.7898 -52.5263 -168.6385 -53.0796 -176.3957 67.4921 -172.3317 64.3522 -51.76 -55.9824 64.5849 -177.6835 -177.7593 -57.192 60.5396 64.6212 -174.8115 -57.0799 54.173 177.5702 -65.7832 -66.8191 56.5781 173.2247 175.8991 -60.7037 55.9429 58.7044 -179.6104 -57.9648 -121.5528 0.1324 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 195.09760959999994 AuxInfo=1/0/N:14,8,9,10,11,13,6,7,12,1,2,3,5,4/E:(2,3)(4,5)(10,11,12)/CRV:6.3,14.1/rA:28FFFO1NCCCCCCCC3CHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s6;s7s8;s7s9;s1s2s3s6;s4s5;s13;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s5;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.110122 0.000000 2.106930 2.110130 0.000000 7.917570 7.176847 7.918631 0.000000 5.829293 4.913754 5.829368 2.278598 0.000000 2.430311 2.447278 2.430286 5.727050 3.742417 0.000000 5.267400 4.828973 5.267428 2.803795 1.486027 2.985850 0.000000 3.753987 3.006604 2.958512 5.063777 3.137602 1.539827 2.567441 0.000000 2.958441 3.006752 3.753978 5.061898 3.137633 1.539827 2.567426 2.534398 0.000000 4.952911 4.429548 4.377824 3.890107 2.488185 2.526776 1.542956 1.532159 2.966842 0.000000 4.377782 4.429651 4.952883 3.887684 2.488265 2.526775 1.542972 2.966863 1.532149 2.546846 0.000000 1.345578 1.344364 1.345588 7.061679 4.916830 1.538220 4.425841 2.533826 2.533834 3.891913 3.891914 0.000000 7.208878 6.251258 7.209614 1.219800 1.398939 5.126689 2.514796 4.444030 4.442777 3.568263 3.566733 6.313654 0.000000 7.931559 6.681060 7.932461 2.408515 2.450461 6.063508 3.848909 5.346462 5.345098 4.755646 4.754141 7.024885 1.503224 0.000000 2.695884 3.359688 2.695749 6.130365 4.409573 1.124182 3.328239 2.174007 2.174006 2.767372 2.767361 2.162108 5.726978 6.829909 0.000000 6.232391 5.938927 6.232406 2.311706 2.118300 3.952799 1.129525 3.519120 3.519085 2.183649 2.183623 5.450476 2.552645 4.044807 4.070488 0.000000 4.028647 3.331915 2.656211 5.906002 4.120859 2.190829 3.513709 1.108452 3.502076 2.166857 3.973079 2.773884 5.347171 6.219469 2.513484 4.330090 0.000000 4.053296 2.719571 3.286348 4.996195 2.894043 2.190416 2.885173 1.107299 2.828117 2.174397 3.396100 2.779784 4.160071 4.779357 3.104340 3.921253 1.766295 0.000000 3.286219 2.719758 4.053371 4.994152 2.894040 2.190417 2.885128 2.828099 1.107304 3.396046 2.174384 2.779807 4.158623 4.777713 3.104343 3.921190 3.841240 2.672066 0.000000 2.656118 3.332114 4.028570 5.903247 4.120903 2.190822 3.513704 3.502071 1.108450 3.973068 2.166849 2.773875 5.345389 6.217455 2.513487 4.330059 4.354429 3.841243 1.766304 0.000000 5.160883 5.032366 4.562609 4.455667 3.421218 2.832106 2.168014 2.175882 3.425097 1.108144 2.873883 4.231508 4.383474 5.691294 2.610715 2.414058 2.469916 3.088386 4.112774 4.257004 0.000000 5.868516 5.069305 5.030829 3.732478 2.664996 3.487854 2.181854 2.172013 3.962392 1.108719 3.502318 4.699201 3.449021 4.521309 3.786622 2.559181 2.504056 2.474709 4.207555 5.014027 1.764553 0.000000 5.030753 5.069439 5.868497 3.728137 2.665066 3.487855 2.181850 3.962401 2.172003 3.502304 1.108729 4.699200 3.446270 4.518550 3.786631 2.559132 5.014032 4.207588 2.474674 2.504060 3.882997 4.333561 0.000000 4.562662 5.032487 5.160837 4.453350 3.421268 2.832145 2.168029 3.425150 2.175891 2.873921 1.108122 4.231543 4.382101 5.689906 2.610757 2.414028 4.257048 4.112840 3.088382 2.469932 2.760809 3.883024 1.764546 0.000000 5.348906 4.173960 5.348640 3.190734 1.012249 3.489357 2.142882 2.926518 2.927378 2.798047 2.798987 4.407824 2.115834 2.620686 4.361097 3.020997 3.917927 2.379941 2.381018 3.919027 3.843621 3.011259 3.012684 3.844353 0.000000 8.996894 7.782807 8.996981 2.557900 3.378100 7.081058 4.652755 6.334736 6.334814 5.596411 5.596535 8.099306 2.143327 1.103253 7.787528 4.623564 7.177715 5.817392 5.817447 7.177837 6.452382 5.273212 5.273375 6.452470 3.691828 0.000000 7.952866 6.477908 7.715464 3.136577 2.778524 6.104015 4.197043 5.200106 5.614122 4.777337 5.227098 6.934339 2.173831 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4.373532 3.321799 2.509918 2.543476 1.553559 1.542919 2.990509 0.000000 4.379031 4.410285 4.995936 4.292589 2.483551 2.549890 1.546613 2.985014 1.547884 2.549372 0.000000 1.420661 1.422322 1.417679 6.734796 4.869093 1.520426 4.420077 2.537030 2.531225 3.896834 3.899419 0.000000 7.103391 5.878004 6.859167 1.270027 1.386371 4.945219 2.504658 4.048468 4.499096 3.249930 3.767346 6.060445 0.000000 7.846061 6.329503 7.659307 2.454183 2.469813 5.935648 3.866544 5.083687 5.392061 4.595405 4.904471 6.819221 1.526724 0.000000 2.655993 3.360290 2.660456 5.977599 4.415695 1.109039 3.376612 2.177889 2.177608 2.794729 2.810295 2.111278 5.609127 6.753469 0.000000 6.246470 5.872742 6.239521 2.541936 2.082272 3.970102 1.105927 3.505797 3.528029 2.167660 2.187597 5.442552 2.628102 4.093415 4.144266 0.000000 4.086096 3.344909 2.609285 5.105784 4.111950 2.193142 3.526116 1.104708 3.522095 2.183988 3.988669 2.769368 4.868828 5.886469 2.505289 4.331407 0.000000 4.113037 2.676963 3.295045 4.276996 2.838078 2.185012 2.855488 1.107118 2.836585 2.181654 3.387700 2.779015 3.659725 4.417175 3.091338 3.862003 1.779239 0.000000 3.257302 2.633076 4.083969 5.162691 2.885196 2.180504 2.904355 2.851833 1.108612 3.431299 2.202552 2.747880 4.213913 4.820909 3.087281 3.924024 3.851267 2.675791 0.000000 2.611743 3.344736 4.087252 6.240967 4.112024 2.194011 3.526573 3.522510 1.104889 3.982803 2.183465 2.773166 5.498047 6.338463 2.496933 4.347809 4.361307 3.848578 1.772835 0.000000 5.156912 5.027396 4.542438 4.011714 3.440903 2.822625 2.173361 2.184475 3.402463 1.109030 2.832543 4.215362 4.155372 5.584499 2.618057 2.431178 2.504614 3.098013 4.106641 4.210812 0.000000 5.923686 5.070080 5.027357 2.751471 2.701705 3.507775 2.176544 2.188666 3.990665 1.103774 3.497170 4.715856 2.951865 4.267973 3.808767 2.503334 2.533059 2.507299 4.256381 5.028198 1.778091 0.000000 5.022835 5.047364 5.922587 4.509834 2.682676 3.510798 2.188687 3.987860 2.187923 3.511329 1.106474 4.710531 3.881005 4.838484 3.821282 2.556598 5.034562 4.211194 2.520769 2.525764 3.841458 4.337791 0.000000 4.541918 5.016775 5.168300 4.873581 3.415805 2.826588 2.161308 3.399865 2.176510 2.824585 1.107423 4.217318 4.583496 5.848018 2.633728 2.442699 4.227056 4.071509 3.103436 2.481147 2.656586 3.822071 1.776630 0.000000 5.414255 4.268587 5.647447 3.225682 1.020933 3.648154 2.168413 3.316951 2.837506 3.144379 2.607416 4.570349 2.085727 2.597767 4.498322 2.936767 4.361546 2.833771 2.271726 3.745880 4.101888 3.480413 2.639168 3.684311 0.000000 8.276506 6.570708 7.814017 2.770440 3.196918 6.353308 4.509216 5.305145 6.041924 4.918954 5.675521 7.134971 2.156969 1.103681 7.193054 4.769283 5.947969 4.550788 5.457270 7.046204 5.931348 4.392339 5.756169 6.594388 3.369336 0.000000 7.376729 5.795919 7.388763 3.371972 2.586629 5.729817 4.067643 5.083803 5.057075 4.870474 4.813997 6.444837 2.214952 1.104062 6.646186 4.504235 5.953790 4.304943 4.306721 5.921330 5.908001 4.741744 4.661639 5.855830 2.264270 1.795371 0.000000 8.757911 7.341593 8.685004 2.764416 3.197174 6.839778 4.501486 6.048367 6.163165 5.396761 5.495920 7.795449 2.155661 1.103638 7.600763 4.503977 6.875744 5.457849 5.630054 7.047682 6.302345 5.058792 5.260471 6.386844 3.373721 1.775666 1.795620 0.000000 1.3469712 0.3131610 0.3064020 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= 165 165 165 165 165 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 6328 NPrTT= 32214 LenC2= 5822 LenP2D= 19724. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.69D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 167 167 167 167 167 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -779.652565968185 -779.641310311184 0.011255657001 -779.893305112252 -0.251994801068 -779.789081966228 0.104223146024 -779.973781408804 -0.184699442576 -779.991486130289 -0.017704721484 -779.991983119428 -0.000496989139 -779.992027127038 -0.000044007611 -779.992034038862 -0.000006911823 -779.992094523613 -0.000060484752 -779.992094711074 -0.000000187461 -779.992094695506 0.000000015568 -779.992094769332 -0.000000073825 -779.992094787230 -0.000000017898 -779.992094787307 -0.000000000077 -779.992094787303 0.000000000004 -779.992094787 16 7.771937589481e+02 -3.798074481055e+03 1.258333233297e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 939524096 MDV= 838648497 LenX= 838648497 LenY= 838619832 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.97309101e-02 -2.43550056e-01 8.31672031e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 9 9 9 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.026921643 0.002479117 -0.068695091 0.031381209 -0.064252486 0.022284915 -0.030960605 0.042334742 0.051972548 0.043682626 0.051367422 -0.015603702 0.001868431 0.011429474 -0.003745430 -0.007587605 0.000376716 -0.000146113 0.011796749 0.004779793 -0.001225034 -0.004543547 0.001271664 0.008772629 -0.003676976 -0.004321051 -0.008180389 0.005043202 0.008028847 0.004506751 0.005146709 0.003903720 -0.008216205 0.029910289 0.026826357 -0.008005001 -0.044583524 -0.036950816 0.010855572 0.012983316 -0.011228986 0.004144918 -0.000726943 -0.009546151 0.003149077 -0.007234739 -0.014256644 0.004503973 0.000027298 -0.000782471 -0.001637597 -0.000817320 -0.001976253 -0.001516556 -0.000796520 -0.000679518 0.002392744 -0.000109716 0.000338442 0.001751277 -0.001935658 0.000038815 -0.001562930 0.000258455 -0.000909743 -0.002305756 0.000068938 0.000621396 0.002439200 -0.002074408 0.000959238 0.001137218 -0.000998288 -0.008316778 0.002734490 -0.001368387 0.002343157 -0.000821207 -0.004069727 -0.000675957 0.004340858 -0.003761616 -0.003202048 -0.003325158 0.068695091 0.018299775 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -780.015871959743 -780.015926221461 -0.000054261719 -780.016350063115 -0.000423841654 -780.016349741935 0.000000321180 -780.016350401874 -0.000000659939 -780.016351074707 -0.000000672833 -780.016351109512 -0.000000034805 -780.016351110418 -0.000000000906 -780.016351110527 -0.000000000109 -780.016351110534 -0.000000000007 -780.016351111 10 7.763867789216e+02 -3.787827769965e+03 1.253802595592e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 939524096 MDV= 838648497 LenX= 838648497 LenY= 838619832 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 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 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 -24.305930 -24.305512 -24.305218 -18.730006 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0.603886 0.633582 0.642809 0.687369 0.725690 0.730081 0.766015 0.774373 0.790455 0.795512 0.806478 0.822594 0.851988 0.903356 0.913805 0.930841 0.937646 0.948626 0.970129 0.978548 0.990159 1.002721 1.029651 1.045901 1.060100 1.078265 1.097273 1.108496 1.114749 1.140026 1.147663 1.162007 1.174713 1.203511 1.219539 1.251609 1.263895 1.330779 1.375516 1.439123 1.487637 1.680147 1.853379 1.903222 2.162375 22.297749 22.396923 22.488645 22.576823 22.586678 22.606095 22.639922 22.647941 22.674329 31.481906 41.555046 52.931785 52.957534 53.048786 37.166898 37.166594 37.166664 29.117852 22.045585 15.964898 15.959022 15.959805 15.956523 15.957518 15.957137 15.957432 15.956870 15.955478 3.300577 3.878857 3.880085 2.432739 2.038649 1.514317 1.658125 1.403637 1.578034 2.196632 1.424036 2.032604 1.546911 1.944687 2.619646 2.181908 1.507902 1.286851 1.164462 1.454055 1.200734 1.428542 1.971386 2.870922 2.557018 1.410244 2.051182 1.583141 2.733367 2.466311 2.129330 3.114513 1.755517 2.165783 1.421442 1.473672 1.238485 1.412849 1.564152 1.969086 2.342726 2.097866 2.647475 3.010497 2.374505 3.264369 1.138808 1.236122 1.076023 1.240552 1.320313 1.327230 1.413273 1.466762 1.275548 1.227235 1.246218 1.564190 1.506129 1.295560 1.162369 1.577953 1.269634 1.559697 1.291422 1.331150 1.705636 1.374547 1.413144 1.726407 1.900163 1.200966 1.431776 1.996062 1.595828 1.550753 1.885737 1.595935 1.822048 1.670344 1.755065 1.829353 2.422857 2.351776 2.184523 2.442813 2.216265 2.293463 2.255159 2.450315 2.090041 2.369379 2.924085 2.143601 2.017944 2.280724 2.130338 2.206145 1.817920 2.552218 2.310819 3.265863 3.156549 2.675794 2.532075 2.680518 2.938446 3.030151 2.866476 3.137417 3.162384 3.084126 3.151585 3.259374 2.964742 3.007245 3.146472 3.024087 2.873763 2.671370 3.100857 3.324302 2.759085 2.880114 3.009280 2.766306 2.750377 3.283769 2.849917 2.818440 2.965297 2.751887 2.951674 3.139872 2.925982 3.526572 5.105811 6.349955 6.438149 6.432290 57.396334 57.406626 57.417410 57.411195 57.413728 57.386876 57.373346 57.378410 57.387943 80.074224 105.846171 135.437578 135.433384 135.433244 7.763867789216D+02 PT7558.300S 2018-04-18T14:17:43.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 F F F O N C C C C C C C C C H H H H H H H H H H H H H H -0.140245 -0.140719 -0.140242 -0.240555 -0.398717 -0.163595 -0.068099 -0.490806 -0.490631 -0.422689 -0.422754 0.319070 0.237189 -0.804094 0.256455 0.268671 0.244052 0.219269 0.219274 0.244090 0.209069 0.230647 0.230640 0.209050 0.299340 0.261395 0.237335 0.237603 0.00000 -10.14989 -10.00276 -9.95013 -9.94925 -9.92591 -9.91985 -9.91601 -9.90576 -9.90576 -1.18908 -1.11302 -1.11244 -0.94444 -0.85025 -0.78636 -0.72210 -0.69617 -0.67214 -0.63445 -0.57948 -0.57705 -0.54894 -0.52791 -0.51397 -0.51059 -0.49080 -0.45836 -0.43492 -0.42464 -0.41570 -0.39942 -0.39584 -0.39086 -0.38790 -0.37911 -0.37506 -0.36097 -0.35943 -0.35020 -0.34724 -0.34580 -0.34423 -0.33827 -0.32921 -0.31483 -0.30807 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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 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|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 -24.30593 -24.30551 -24.30522 -18.73001 -14.03061 -10.14989 -10.00276 -9.95013 -9.94925 -9.92591 -9.91985 -9.91601 -9.90576 -9.90576 -1.18908 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13102 0.86123 1.03078 0.90900 1.27681 1.40498 1.22828 0.42092 0.49943 0.40556 1.13102 0.86125 1.03030 0.90937 1.40072 1.13231 1.37700 0.49695 0.34333 0.48856 1.13102 0.86123 1.03112 0.90847 1.32489 1.35683 1.22862 0.44706 0.47398 0.40088 1.13252 0.85921 0.97129 0.86321 1.18738 1.11356 1.07785 0.39777 0.28374 0.39113 1.15920 0.83112 0.82712 0.71044 1.01594 0.96597 1.12093 0.22216 0.15773 0.39395 1.17428 0.81412 0.72740 0.56912 0.85072 0.89983 0.89350 0.02410 0.14359 0.04669 1.17437 0.81416 0.73042 0.58685 0.89995 0.80712 0.87836 0.07797 0.03981 0.02617 1.17426 0.81424 0.72004 0.64804 0.87037 0.92270 0.87479 0.10412 0.20000 0.12991 1.17427 0.81423 0.71979 0.64449 0.88204 0.89645 0.88639 0.13403 0.15935 0.16514 1.17428 0.81419 0.72245 0.64186 0.87979 0.88773 0.89600 0.10677 0.15457 0.15826 1.17427 0.81419 0.71960 0.66098 0.86984 0.90858 0.88787 0.08939 0.20681 0.14102 1.17496 0.81364 0.82168 0.32000 0.83525 0.73581 0.68873 0.09394 0.08365 0.07595 1.17458 0.81423 0.79568 0.22466 0.81507 0.90032 0.75495 0.09305 0.03834 0.13776 1.17419 0.81433 0.72610 0.71379 0.92953 0.87080 0.93611 0.22429 0.14989 0.23837 0.51012 0.22796 0.51315 0.21878 0.51269 0.25048 0.51121 0.25854 0.51358 0.27330 0.51259 0.24380 0.51277 0.28481 0.51100 0.22910 0.51249 0.25952 0.51221 0.27425 0.49724 0.20164 0.50398 0.24223 0.51080 0.27997 0.50385 0.24151 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 F F F O N C C C C C C C C C H H H H H H H H H H H H H H -0.168010 -0.170806 -0.164103 -0.277647 -0.404568 -0.143355 -0.035173 -0.458468 -0.476177 -0.435906 -0.472554 0.356384 0.251347 -0.777399 0.261922 0.268064 0.236831 0.230257 0.213125 0.243609 0.202418 0.259898 0.227995 0.213536 0.301120 0.253791 0.209221 0.254646 0.00000 1.36884416e-01 -3.57754649e-01 -9.07117521e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3479 -0.9093 -2.3057 2.5028 -108.0723 -79.5784 -82.4215 -14.3424 -2.3977 -2.4027 -18.0482 10.4457 7.6025 -14.3424 -2.3977 -2.4027 -24.6380 -11.6873 -42.4861 -1.8371 -39.1642 -38.1412 -5.1476 -6.1903 -16.9381 -10.9082 -3622.1761 -554.1339 -546.8382 -164.3830 -151.0773 6.7026 20.7631 -76.0978 18.9629 -633.2962 -664.6492 -185.0678 -41.3548 -27.9536 -5.3035 0 -780.0163511 7.991E-9 2.081E-5 -13.4184121,7.7661039,5.6523082,-10.6632147,-1.7826643,-1.7863478 C01 [X(C9H14F3N1O1)] 0.1368844 -0.3577546 -0.9071175 @ 0.000008548 0.000004286 0.000017201 -0.000002727 0.000004740 -0.000028560 0.000011841 -0.000039403 -0.000064349 0.000009666 0.000046694 0.000026255 0.000022255 -0.000041768 0.000006890 0.000025155 -0.000008668 -0.000011259 0.000028547 0.000064121 0.000039537 -0.000019412 -0.000004064 -0.000026397 -0.000042300 -0.000007489 -0.000001741 0.000004419 -0.000009909 0.000008285 0.000003493 0.000017867 -0.000026787 -0.000017902 -0.000057561 0.000046263 0.000009184 -0.000019860 -0.000011418 -0.000013550 0.000023351 -0.000002903 -0.000008801 -0.000014067 -0.000000797 -0.000024555 -0.000008725 0.000014634 0.000000557 -0.000013092 0.000011206 -0.000005660 -0.000014956 -0.000004857 0.000005286 0.000007120 -0.000004457 0.000015979 0.000004995 0.000001702 -0.000021675 -0.000001182 0.000012820 -0.000008961 -0.000002769 0.000002467 0.000016465 0.000015830 -0.000000979 -0.000005892 -0.000003094 0.000009993 -0.000005246 0.000009647 -0.000002469 0.000007470 0.000006740 0.000013945 -0.000006353 0.000015611 -0.000017259 0.000014168 0.000025604 -0.000006964 195.09760959999994 AuxInfo=1/0/N:14,8,9,10,11,13,6,7,12,1,2,3,5,4/E:(2,3)(4,5)(10,11,12)/CRV:6.3,14.1/rA:28FFFO1NCCCCCCCC3CHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s6;s7s8;s7s9;s1s2s3s6;s4s5;s13;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s5;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000297483 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C9H14F3NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 195.09760959999994 0 1 AuxInfo=1/0/N:14,8,9,10,11,13,6,7,12,1,2,3,5,4/E:(2,3)(4,5)(10,11,12)/CRV:6.3,14.1/rA:28FFFO1NCCCCCCCC3CHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s6;s7s8;s7s9;s1s2s3s6;s4s5;s13;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s5;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2913.inp" -scrdir="/scratch/" chk=000297483-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 000297483 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 19 19 19 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 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 1 1 0 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000526 0.000135 0.083437 0.021509 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -9.033866e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 977.6220032783 168 392 168 55 55 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 28 28 28 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 0 195.09760959999994 AuxInfo=1/0/N:14,8,9,10,11,13,6,7,12,1,2,3,5,4/E:(2,3)(4,5)(10,11,12)/CRV:6.3,14.1/rA:28FFFO1NCCCCCCCC3CHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s6;s7s8;s7s9;s1s2s3s6;s4s5;s13;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s5;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.269466 0.000000 2.266779 2.269470 0.000000 7.823539 6.735273 7.381923 0.000000 5.809206 4.784406 5.807873 2.320740 0.000000 2.447780 2.452599 2.447211 5.496489 3.721133 0.000000 5.281452 4.775083 5.280263 2.837719 1.481149 3.001503 0.000000 3.811016 3.002803 2.950401 4.448434 3.121273 1.552861 2.572328 0.000000 2.944896 2.989494 3.805425 5.235537 3.123037 1.552548 2.580882 2.564882 0.000000 4.990064 4.421075 4.373533 3.321799 2.509918 2.543476 1.553560 1.542919 2.990509 0.000000 4.379031 4.410286 4.995937 4.292590 2.483552 2.549891 1.546613 2.985015 1.547884 2.549373 0.000000 1.420661 1.422323 1.417679 6.734796 4.869093 1.520425 4.420077 2.537030 2.531225 3.896834 3.899419 0.000000 7.103391 5.878004 6.859167 1.270027 1.386371 4.945219 2.504657 4.048468 4.499095 3.249930 3.767347 6.060445 0.000000 7.846061 6.329504 7.659308 2.454184 2.469813 5.935649 3.866544 5.083687 5.392062 4.595406 4.904471 6.819221 1.526725 0.000000 2.655992 3.360290 2.660456 5.977599 4.415695 1.109039 3.376612 2.177889 2.177608 2.794729 2.810295 2.111277 5.609127 6.753469 0.000000 6.246469 5.872742 6.239521 2.541936 2.082273 3.970102 1.105927 3.505797 3.528029 2.167660 2.187597 5.442552 2.628102 4.093416 4.144265 0.000000 4.086096 3.344909 2.609285 5.105784 4.111950 2.193142 3.526117 1.104708 3.522095 2.183988 3.988670 2.769367 4.868828 5.886469 2.505289 4.331407 0.000000 4.113037 2.676964 3.295046 4.276996 2.838078 2.185012 2.855488 1.107118 2.836585 2.181654 3.387700 2.779015 3.659725 4.417175 3.091338 3.862003 1.779239 0.000000 3.257301 2.633076 4.083968 5.162691 2.885196 2.180504 2.904355 2.851833 1.108611 3.431299 2.202552 2.747880 4.213913 4.820910 3.087280 3.924024 3.851267 2.675791 0.000000 2.611743 3.344736 4.087251 6.240966 4.112024 2.194011 3.526572 3.522509 1.104889 3.982803 2.183465 2.773166 5.498046 6.338463 2.496932 4.347808 4.361307 3.848578 1.772835 0.000000 5.156912 5.027396 4.542438 4.011715 3.440903 2.822624 2.173362 2.184475 3.402463 1.109030 2.832543 4.215362 4.155372 5.584500 2.618057 2.431178 2.504614 3.098013 4.106640 4.210812 0.000000 5.923686 5.070081 5.027358 2.751472 2.701706 3.507776 2.176545 2.188666 3.990666 1.103774 3.497171 4.715857 2.951865 4.267973 3.808768 2.503334 2.533060 2.507299 4.256382 5.028198 1.778091 0.000000 5.022835 5.047365 5.922587 4.509834 2.682676 3.510799 2.188686 3.987861 2.187923 3.511329 1.106474 4.710531 3.881005 4.838484 3.821282 2.556598 5.034563 4.211194 2.520770 2.525764 3.841458 4.337792 0.000000 4.541917 5.016775 5.168300 4.873581 3.415805 2.826588 2.161308 3.399865 2.176510 2.824585 1.107423 4.217318 4.583495 5.848019 2.633728 2.442699 4.227056 4.071509 3.103435 2.481147 2.656586 3.822071 1.776630 0.000000 5.414254 4.268587 5.647447 3.225682 1.020933 3.648154 2.168412 3.316950 2.837506 3.144379 2.607416 4.570349 2.085727 2.597768 4.498321 2.936767 4.361547 2.833771 2.271726 3.745879 4.101887 3.480413 2.639168 3.684310 0.000000 8.276505 6.570708 7.814017 2.770441 3.196918 6.353309 4.509216 5.305145 6.041924 4.918954 5.675522 7.134971 2.156970 1.103681 7.193054 4.769284 5.947969 4.550787 5.457270 7.046204 5.931348 4.392340 5.756169 6.594388 3.369336 0.000000 7.376729 5.795920 7.388764 3.371972 2.586630 5.729818 4.067643 5.083803 5.057075 4.870474 4.813998 6.444837 2.214952 1.104063 6.646186 4.504236 5.953791 4.304943 4.306722 5.921330 5.908002 4.741745 4.661640 5.855831 2.264271 1.795371 0.000000 8.757911 7.341593 8.685004 2.764415 3.197174 6.839778 4.501485 6.048367 6.163165 5.396761 5.495921 7.795449 2.155661 1.103637 7.600763 4.503978 6.875745 5.457849 5.630054 7.047682 6.302345 5.058792 5.260471 6.386844 3.373722 1.775666 1.795620 0.000000 C9H14F3NO 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 0 195.09760959999994 AuxInfo=1/0/N:14,8,9,10,11,13,6,7,12,1,2,3,5,4/E:(2,3)(4,5)(10,11,12)/CRV:6.3,14.1/rA:28FFFO1NCCCCCCCC3CHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s6;s7s8;s7s9;s1s2s3s6;s4s5;s13;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s5;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3469710 0.3131609 0.3064020 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= 6328 NPrTT= 32214 LenC2= 5822 LenP2D= 19724. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.69D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 28 MxSgA2= 28. 1 Closed 1 0 1 -779.667178890316 -778.828496456650 0.838682433666 -779.567309708309 -0.738813251659 -779.997098365124 -0.429788656815 -780.011305067510 -0.014206702386 -780.014313780434 -0.003008712924 -780.015810320299 -0.001496539865 -780.016158479447 -0.000348159148 -780.016278282770 -0.000119803323 -780.016287684991 -0.000009402220 -780.016289226768 -0.000001541778 -780.016289437190 -0.000000210422 -780.016289532327 -0.000000095137 -780.016289606677 -0.000000074350 -780.016289648838 -0.000000042161 -780.016289649748 -0.000000000910 -780.016289649797 -0.000000000049 -780.016289649807 -0.000000000011 -780.016289650 18 7.763871581519e+02 -3.787828260132e+03 1.253802809052e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289200. IVT= 105574 IEndB= 105574 NGot= 939524096 MDV= 838648217 LenX= 838648217 LenY= 838619552 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= 14196 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103191937. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 7.14D-15 1.15D-09 XBig12= 1.16D+02 5.89D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.14D-15 1.15D-09 XBig12= 3.30D+01 1.49D+00. 84 vectors produced by pass 2 Test12= 7.14D-15 1.15D-09 XBig12= 7.80D-02 4.36D-02. 84 vectors produced by pass 3 Test12= 7.14D-15 1.15D-09 XBig12= 7.30D-05 1.54D-03. 49 vectors produced by pass 4 Test12= 7.14D-15 1.15D-09 XBig12= 8.72D-09 7.40D-06. 5 vectors produced by pass 5 Test12= 7.14D-15 1.15D-09 XBig12= 3.81D-13 7.60D-08. 1 vectors produced by pass 6 Test12= 7.14D-15 1.15D-09 XBig12= 2.62D-16 1.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 391 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 121.487 -7.063 95.476 -4.144 -2.540 95.276 179.596 -6.352 159.047 -19.873 -12.369 167.098 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1322.800S 2018-04-18T14:23:21.000+02:00 -24.30593 -24.30551 -24.30523 -18.73000 -14.03059 -10.14989 -10.00275 -9.95011 -9.94925 -9.92592 -9.91984 -9.91600 -9.90575 -9.90575 -1.18909 -1.11303 -1.11244 -0.94443 -0.85024 -0.78636 -0.72209 -0.69618 -0.67213 -0.63445 -0.57947 -0.57705 -0.54894 -0.52791 -0.51397 -0.51059 -0.49079 -0.45836 -0.43491 -0.42464 -0.41570 -0.39941 -0.39584 -0.39086 -0.38790 -0.37911 -0.37506 -0.36098 -0.35943 -0.35020 -0.34724 -0.34580 -0.34423 -0.33826 -0.32921 -0.31482 -0.30806 -0.29050 -0.28948 -0.22010 -0.20137 -0.02270 0.02596 0.02812 0.03638 0.04382 0.07226 0.08091 0.09494 0.10030 0.10652 0.11591 0.12514 0.13269 0.14434 0.14840 0.15213 0.16130 0.16151 0.16686 0.17067 0.17238 0.18467 0.19514 0.20674 0.21303 0.21736 0.22960 0.24786 0.25085 0.25786 0.26946 0.27643 0.28508 0.29568 0.29902 0.31257 0.32162 0.34903 0.35308 0.36353 0.36938 0.39014 0.39994 0.40612 0.40875 0.43805 0.44385 0.46212 0.47600 0.48967 0.50074 0.50662 0.54418 0.55839 0.60391 0.63363 0.64280 0.68737 0.72571 0.73013 0.76600 0.77437 0.79046 0.79552 0.80650 0.82259 0.85200 0.90338 0.91379 0.93085 0.93765 0.94863 0.97014 0.97857 0.99015 1.00271 1.02964 1.04591 1.06009 1.07827 1.09726 1.10850 1.11475 1.14004 1.14767 1.16201 1.17470 1.20352 1.21953 1.25161 1.26393 1.33079 1.37553 1.43912 1.48769 1.68018 1.85339 1.90324 2.16239 22.29775 22.39694 22.48865 22.57683 22.58668 22.60610 22.63992 22.64795 22.67433 31.48193 41.55505 52.93179 52.95753 53.04878 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 F F F O N C C C C C C C C C H H H H H H H H H H H H H H -0.168009 -0.170823 -0.164128 -0.277715 -0.404941 -0.143267 -0.034179 -0.458519 -0.476030 -0.436022 -0.473106 0.356415 0.251554 -0.777392 0.261845 0.267869 0.236782 0.230221 0.213118 0.243602 0.202446 0.259906 0.228028 0.213598 0.301087 0.253801 0.209215 0.254642 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 F F F O N C C C C C C C C C -0.168009 -0.170823 -0.164128 -0.277715 -0.103853 0.118578 0.233691 0.008485 -0.019309 0.026331 -0.031481 0.356415 0.251554 -0.059734 0.00000 -9.11081529e-02 -2.63488067e-01 -9.44147408e-01 1.21487376e+02 -7.06252734e+00 9.54759869e+01 -4.14376349e+00 -2.54046706e+00 9.52757013e+01 -22.8772 -0.0007 -0.0001 0.0007 2.7825 5.6260 31.4941 45.3507 50.1934 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 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 31.0613 45.3470 50.1675 66.6543 110.5154 138.9842 155.6389 195.2103 219.1583 247.8896 318.4886 344.5007 348.2012 380.3366 418.3236 434.5465 461.1840 501.2801 502.4915 511.6168 588.3850 590.0742 608.5558 663.8279 773.7595 784.5802 822.7815 865.5809 899.1859 917.6197 946.8518 953.1479 971.7521 1006.5742 1020.7884 1025.6063 1041.2368 1060.5951 1081.2755 1099.1586 1143.2821 1156.1821 1192.9603 1208.3334 1239.4185 1251.9109 1274.2445 1296.2748 1314.4147 1318.3704 1330.4098 1339.8892 1349.4673 1364.6617 1375.4345 1387.0410 1449.6451 1456.3794 1463.3010 1470.3420 1472.5544 1474.2922 1489.2875 1614.8748 2981.9713 2985.7407 2989.9572 2995.4649 2996.2465 3005.4479 3026.9256 3048.0409 3058.0580 3065.3884 3071.2275 3097.4358 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