Gaussian 09 GINC-KIMIK2028 CBGUSER 000138293 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 199.12356099999994 0 1 AuxInfo=1/0/N:5,4,14,15,10,12,11,13,6,8,7,9,2,3,1/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.4/rA:30P4C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s2;s3;s6;s7;s8;s9;s10s12;s11s13;s4;s4;s4;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4063.inp" -scrdir="/scratch/" chk=000138293.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000138293 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 2 3 4 5 6 8 7 9 16 17 18 19 20 10 21 11 22 12 23 13 24 14 25 15 26 14 27 15 28 29 30 1.7662 1.7328 1.7708 1.7548 1.395 1.3949 1.412 1.4119 1.0945 1.0944 1.094 1.1006 1.1008 1.3948 1.0861 1.3948 1.0865 1.395 1.0855 1.3949 1.0871 1.3948 1.086 1.3947 1.0861 1.3949 1.086 1.395 1.0861 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 6 1 1 7 1 1 1 16 16 17 1 1 19 2 2 10 3 3 11 2 2 12 3 3 13 6 6 14 7 7 15 8 8 14 9 9 15 10 10 12 11 11 13 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 3 4 5 4 5 5 6 8 8 7 9 9 16 17 18 17 18 18 19 20 20 10 21 21 11 22 22 12 23 23 13 24 24 14 25 25 15 26 26 14 27 27 15 28 28 12 29 29 13 30 30 114.6527 113.6189 106.582 115.3084 108.085 96.3934 120.0189 119.9916 119.9895 121.1908 121.161 117.6482 111.2725 111.4 110.7937 108.0719 107.5424 107.5892 121.6287 121.49 116.8592 120.0071 120.4502 119.5422 121.1768 120.2677 118.5479 120.0034 121.1866 118.8013 121.1706 119.601 119.2281 120.0003 120.0031 119.9966 120.0024 120.0131 119.9841 119.9942 120.0111 119.9942 119.9991 120.0076 119.9932 120.0056 120.0069 119.9874 120.0028 120.0051 119.9921 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 5 5 2 2 4 4 5 5 2 2 2 3 3 3 5 5 5 2 2 3 3 4 4 1 1 8 8 1 1 6 6 1 1 9 9 1 1 7 7 2 2 21 21 3 3 22 22 2 2 23 23 3 3 24 24 6 6 25 25 7 7 26 26 8 8 27 27 9 9 28 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 6 8 6 8 6 8 7 9 7 9 7 9 16 17 18 16 17 18 16 17 18 19 20 19 20 19 20 10 21 10 21 12 23 12 23 11 22 11 22 13 24 13 24 14 25 14 25 15 26 15 26 14 27 14 27 15 28 15 28 12 29 12 29 13 30 13 30 10 29 10 29 11 30 11 30 89.9938 -90.0327 -45.5722 134.4014 -150.4655 29.5081 90.0013 -90.0367 -135.1965 44.7655 -28.6973 151.2648 -172.0471 -51.3753 68.3603 52.688 173.3598 -66.9046 -60.7978 59.874 179.6097 -150.3405 31.4211 -26.6246 155.137 92.6577 -85.5807 179.9798 -0.2673 0.0063 179.7591 -179.9747 1.1095 -0.0011 -178.9169 179.9804 -1.0357 0.0171 179.001 -179.9715 0.228 -0.0082 -179.8087 -0.008 179.9188 -179.7631 0.1636 -0.0181 179.7549 -179.0191 0.754 -0.0023 -179.7408 178.9392 -0.7992 0.0003 -179.9303 179.8015 -0.1291 0.0045 179.9224 -179.9222 -0.0043 0.0097 179.9304 -179.7634 0.1573 0.0006 -179.9173 179.7391 -0.1788 -0.0009 -179.9216 179.9297 0.009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 38585 LenC2= 7208 LenP2D= 23692. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 9.19D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00162 0.00825 0.01553 0.01747 0.01933 0.01948 0.01998 0.02010 0.02047 0.02074 0.02133 0.02138 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02158 0.02158 0.02159 0.02168 0.02370 0.04896 0.05544 0.06187 0.06630 0.08246 0.12785 0.13663 0.15902 0.15974 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16036 0.16069 0.16101 0.17010 0.17842 0.21990 0.21998 0.22001 0.22201 0.23253 0.23460 0.24850 0.25273 0.26183 0.28695 0.31217 0.32907 0.33600 0.33718 0.34233 0.34311 0.34932 0.35188 0.35225 0.35263 0.35267 0.35270 0.35276 0.35281 0.35339 0.35355 0.37133 0.41049 0.41571 0.42247 0.42655 0.44560 0.45737 0.46450 0.46473 0.46484 0.46555 0.46613 0.50883 RFO step: Lambda=-2.54403747D-08. 1 2 3 0.00188461 0.00000193 0.00000000 0.00000117 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 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 3.55730 3.55685 3.63617 3.28999 2.67565 2.67532 2.67549 2.67560 2.08338 2.08335 2.08495 2.06893 2.06898 2.67158 2.06976 2.66903 2.07314 2.66904 2.07318 2.67159 2.06970 2.67219 2.07076 2.67350 2.07070 2.67349 2.07071 2.67217 2.07076 2.07103 2.07103 1.94052 1.79452 1.89176 1.79532 1.89145 2.14536 2.13783 2.05298 2.09198 2.05248 2.13832 2.09201 1.86994 1.86929 1.99220 1.90799 1.91142 1.91112 2.04274 2.04322 2.05096 2.09410 2.10851 2.08057 2.09471 2.06468 2.12379 2.09474 2.06467 2.12377 2.09407 2.10841 2.08069 2.09721 2.09026 2.09571 2.09739 2.09011 2.09566 2.09740 2.09009 2.09566 2.09723 2.09026 2.09570 2.09082 2.09505 2.09730 2.09086 2.09728 2.09504 1.43474 -1.67686 -0.47559 2.69598 -2.77121 0.40037 1.66302 -1.44903 -2.71034 0.46079 -0.41440 2.75674 3.12786 -1.10977 1.00863 1.11025 -3.12739 -1.00898 -1.02269 1.02286 3.14126 -2.90619 0.80293 -0.79826 2.91086 1.28979 -1.28428 -3.11313 0.03284 -0.00217 -3.13939 3.12626 -0.01142 0.01383 -3.12384 -3.12613 0.01292 -0.01326 3.12579 3.11350 -0.03312 0.00209 3.13866 -0.00646 3.13799 3.13083 -0.00791 0.01641 -3.13307 -3.12256 0.01115 -0.01691 3.13273 3.12063 -0.01292 0.00598 -3.13853 -3.13067 0.00801 0.00343 -3.14055 -3.14103 -0.00182 -0.00832 3.13113 3.14118 -0.00255 0.00826 -3.13094 -3.14140 0.00258 -0.00288 3.14085 -3.14155 0.00218 -0.00003 -0.00005 0.00004 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 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 0.00000 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 -0.00012 0.00008 0.00017 -0.00001 0.00001 0.00003 0.00000 0.00001 -0.00005 -0.00005 0.00005 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00015 0.00004 -0.00002 -0.00012 -0.00004 0.00025 0.00011 -0.00007 -0.00004 -0.00008 0.00011 -0.00004 -0.00005 0.00008 -0.00047 0.00033 0.00004 0.00010 0.00018 0.00019 -0.00005 0.00003 0.00001 -0.00004 0.00002 -0.00005 0.00003 0.00002 -0.00004 0.00002 0.00002 0.00002 -0.00005 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00200 0.00204 0.00217 0.00221 0.00185 0.00189 -0.00068 -0.00061 -0.00075 -0.00068 -0.00055 -0.00048 -0.00016 0.00025 0.00013 0.00003 0.00043 0.00032 0.00003 0.00043 0.00031 0.00002 -0.00054 -0.00019 -0.00075 -0.00021 -0.00077 0.00007 0.00012 0.00003 0.00008 -0.00017 -0.00026 -0.00014 -0.00023 0.00011 0.00016 0.00005 0.00009 -0.00010 -0.00006 -0.00003 0.00001 0.00010 0.00007 0.00004 0.00002 -0.00003 -0.00006 -0.00008 -0.00011 0.00012 0.00012 0.00022 0.00022 -0.00001 -0.00002 -0.00005 -0.00006 -0.00011 -0.00011 -0.00008 -0.00008 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00004 0.00004 0.00006 -0.00003 -0.00011 0.00009 -0.00005 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00002 0.00001 0.00005 -0.00001 0.00003 0.00006 -0.00005 -0.00001 0.00004 -0.00001 -0.00003 -0.00002 0.00000 0.00007 -0.00005 -0.00001 0.00000 -0.00008 -0.00007 0.00010 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00060 0.00058 0.00059 0.00057 0.00055 0.00053 0.00017 0.00021 0.00014 0.00018 0.00021 0.00024 0.00008 0.00002 0.00007 0.00015 0.00009 0.00014 0.00010 0.00004 0.00009 0.00018 0.00023 0.00009 0.00014 0.00017 0.00022 0.00000 0.00003 0.00002 0.00005 0.00001 -0.00023 -0.00001 -0.00025 0.00007 0.00001 0.00003 -0.00003 0.00003 -0.00008 0.00007 -0.00004 0.00000 0.00004 -0.00003 0.00001 -0.00008 0.00003 -0.00001 0.00009 -0.00003 -0.00011 0.00022 0.00014 -0.00013 -0.00003 -0.00002 0.00008 -0.00004 0.00007 -0.00008 0.00003 0.00001 0.00007 -0.00009 -0.00003 0.00005 -0.00006 0.00013 0.00002 0.00009 0.00003 -0.00001 -0.00007 -0.00016 -0.00003 0.00026 -0.00006 0.00002 0.00005 0.00002 0.00003 -0.00005 -0.00004 0.00004 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00022 0.00002 -0.00001 -0.00007 -0.00005 0.00028 0.00018 -0.00012 -0.00005 -0.00004 0.00010 -0.00006 -0.00008 0.00008 -0.00040 0.00029 0.00004 0.00010 0.00010 0.00012 0.00006 0.00003 0.00001 -0.00004 0.00004 -0.00005 0.00001 0.00003 -0.00006 0.00003 0.00004 0.00003 -0.00007 0.00000 -0.00002 0.00001 0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00003 0.00001 0.00001 0.00261 0.00262 0.00276 0.00277 0.00241 0.00242 -0.00051 -0.00041 -0.00061 -0.00050 -0.00034 -0.00023 -0.00007 0.00027 0.00019 0.00019 0.00052 0.00045 0.00013 0.00047 0.00039 0.00020 -0.00031 -0.00010 -0.00061 -0.00004 -0.00054 0.00007 0.00015 0.00005 0.00014 -0.00016 -0.00049 -0.00015 -0.00048 0.00019 0.00016 0.00008 0.00006 -0.00007 -0.00014 0.00004 -0.00003 0.00010 0.00011 0.00001 0.00002 -0.00011 -0.00003 -0.00008 -0.00001 0.00010 0.00001 0.00044 0.00036 -0.00014 -0.00005 -0.00007 0.00002 -0.00015 -0.00004 -0.00016 -0.00005 0.00001 0.00005 -0.00006 -0.00002 0.00005 -0.00006 0.00013 0.00002 0.00011 0.00007 0.00003 -0.00001 3.55715 3.55682 3.63643 3.28992 2.67567 2.67537 2.67550 2.67563 2.08333 2.08330 2.08499 2.06893 2.06896 2.67158 2.06976 2.66902 2.07315 2.66902 2.07319 2.67159 2.06971 2.67219 2.07077 2.67350 2.07071 2.67350 2.07071 2.67218 2.07076 2.07103 2.07103 1.94030 1.79454 1.89175 1.79524 1.89140 2.14564 2.13801 2.05286 2.09193 2.05244 2.13843 2.09194 1.86986 1.86938 1.99180 1.90828 1.91145 1.91122 2.04284 2.04334 2.05102 2.09413 2.10852 2.08053 2.09474 2.06464 2.12380 2.09477 2.06461 2.12380 2.09411 2.10844 2.08062 2.09721 2.09024 2.09573 2.09740 2.09008 2.09568 2.09741 2.09008 2.09567 2.09723 2.09024 2.09571 2.09081 2.09507 2.09731 2.09083 2.09730 2.09506 1.43735 -1.67424 -0.47283 2.69876 -2.76880 0.40279 1.66250 -1.44944 -2.71095 0.46029 -0.41474 2.75650 3.12779 -1.10951 1.00882 1.11043 -3.12686 -1.00853 -1.02256 1.02333 -3.14153 -2.90599 0.80262 -0.79836 2.91025 1.28975 -1.28483 -3.11306 0.03299 -0.00212 -3.13925 3.12610 -0.01190 0.01368 -3.12432 -3.12595 0.01308 -0.01318 3.12585 3.11343 -0.03326 0.00213 3.13863 -0.00637 3.13810 3.13084 -0.00788 0.01630 -3.13310 -3.12264 0.01114 -0.01681 3.13275 3.12107 -0.01256 0.00584 -3.13858 -3.13074 0.00802 0.00328 -3.14058 -3.14119 -0.00187 -0.00831 3.13118 3.14111 -0.00258 0.00831 -3.13100 -3.14127 0.00260 -0.00277 3.14092 -3.14152 0.00217 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000008 0.007589 0.001885 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.830348e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 2 3 4 5 6 8 7 9 16 17 18 19 20 10 21 11 22 12 23 13 24 14 25 15 26 14 27 15 28 29 30 1.8824 1.8822 1.9242 1.741 1.4159 1.4157 1.4158 1.4159 1.1025 1.1025 1.1033 1.0948 1.0949 1.4137 1.0953 1.4124 1.0971 1.4124 1.0971 1.4137 1.0952 1.4141 1.0958 1.4148 1.0958 1.4147 1.0958 1.4141 1.0958 1.0959 1.0959 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 6 1 1 7 1 1 1 16 16 17 1 1 19 2 2 10 3 3 11 2 2 12 3 3 13 6 6 14 7 7 15 8 8 14 9 9 15 10 10 12 11 11 13 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 3 4 5 4 5 5 6 8 8 7 9 9 16 17 18 17 18 18 19 20 20 10 21 21 11 22 22 12 23 23 13 24 24 14 25 25 15 26 26 14 27 27 15 28 28 12 29 29 13 30 30 111.1837 102.8184 108.3897 102.8641 108.3722 122.9201 122.4889 117.6272 119.8617 117.5985 122.5169 119.8631 107.1394 107.1027 114.1446 109.3196 109.5161 109.4993 117.0403 117.0677 117.5114 119.9828 120.8089 119.2078 120.0179 118.2976 121.6843 120.0197 118.2966 121.6833 119.9815 120.803 119.2148 120.1613 119.7631 120.0754 120.1715 119.7543 120.0726 120.1722 119.7535 120.0726 120.1623 119.7628 120.0746 119.7954 120.0377 120.1667 119.7973 120.1655 120.0371 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 5 5 2 2 4 4 5 5 2 2 2 3 3 3 5 5 5 2 2 3 3 4 4 1 1 8 8 1 1 6 6 1 1 9 9 1 1 7 7 2 2 21 21 3 3 22 22 2 2 23 23 3 3 24 24 6 6 25 25 7 7 26 26 8 8 27 27 9 9 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 6 8 6 8 6 8 7 9 7 9 7 9 16 17 18 16 17 18 16 17 18 19 20 19 20 19 20 10 21 10 21 12 23 12 23 11 22 11 22 13 24 13 24 14 25 14 25 15 26 15 26 14 27 14 27 15 28 15 28 12 29 12 29 13 30 13 30 10 29 10 29 11 30 11 82.2048 -96.0771 -27.2496 154.4685 -158.7785 22.9396 95.284 -83.0235 -155.2912 26.4014 -23.7432 157.9493 179.2133 -63.5853 57.7902 63.6125 -179.1861 -57.8106 -58.5959 58.6056 -180.0189 -166.5122 46.0044 -45.7368 166.7797 73.8995 -73.584 -178.369 1.8815 -0.1242 -179.8737 179.1213 -0.6541 0.7924 -178.983 -179.1143 0.7401 -0.76 179.0944 178.3902 -1.8975 0.1199 179.8321 -0.3702 179.7934 179.3833 -0.4531 0.94 -179.5116 -178.9093 0.6391 -0.9686 179.4923 178.799 -0.7401 0.3426 -179.8245 -179.3742 0.4587 0.1965 -179.9401 -179.9676 -0.1042 -0.4769 179.4006 179.9762 -0.1463 0.4735 -179.3897 -179.9889 0.1479 -0.165 179.9574 -179.9974 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 199.12356099999994 AuxInfo=1/0/N:5,4,14,15,10,12,11,13,6,8,7,9,2,3,1/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.4/rA:30P4C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s2;s3;s6;s7;s8;s9;s10s12;s11s13;s4;s4;s4;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.766179 0.000000 1.732838 2.945385 0.000000 1.770825 2.959958 2.960084 0.000000 1.754803 2.822715 2.823109 2.628158 0.000000 2.744188 1.394984 3.754321 3.379223 4.075881 0.000000 2.744219 3.778998 1.411990 4.140194 3.124077 4.800414 0.000000 2.743767 1.394924 3.754240 4.111285 3.088422 2.416004 4.148203 0.000000 2.743748 3.778842 1.411903 3.412797 4.101917 4.148106 2.416072 4.800508 0.000000 4.043389 2.416098 4.993094 4.713427 5.179449 1.394785 5.893288 2.789767 5.375514 0.000000 4.043409 5.015541 2.445043 5.298082 4.483103 5.893235 1.394793 5.375579 2.789817 6.931244 0.000000 4.043227 2.416146 4.993191 5.263164 4.444460 2.789743 5.375527 1.394953 5.893731 2.416004 6.497006 0.000000 4.043142 5.015542 2.444996 4.751429 5.211912 5.375387 2.789702 5.893673 1.394911 6.496909 2.415966 6.932007 0.000000 4.555998 2.789819 5.509008 5.509670 5.328850 2.415831 6.136526 2.416022 6.136797 1.394773 7.196014 1.394910 7.196413 0.000000 4.555998 5.531114 2.823160 5.548608 5.366517 6.136471 2.415812 6.136827 2.416093 7.196009 1.394712 7.196489 1.394965 7.671308 0.000000 2.395829 3.898282 3.165069 1.094471 2.816211 4.436303 4.185098 4.953554 3.556012 5.788209 5.230416 6.193675 4.742084 6.545451 5.462885 0.000000 2.397425 3.143222 3.890550 1.094359 2.809176 3.503032 4.977934 4.136028 4.464437 4.678487 6.223892 5.169561 5.821413 5.395734 6.579606 1.771608 0.000000 2.389148 3.265361 3.263862 1.093967 3.632920 3.249312 4.608851 4.586625 3.279206 4.563577 5.623251 5.595206 4.597102 5.585644 5.618469 1.765333 1.765770 0.000000 2.513219 3.813581 3.011295 3.244181 1.100595 5.072884 2.954425 4.025635 4.271707 6.211653 4.164734 5.390507 5.182979 6.343984 5.139185 3.066118 3.558515 4.251517 0.000000 2.511813 3.010869 3.824177 3.179509 1.100819 4.233666 4.099211 2.955832 5.097094 5.143248 5.467981 4.155312 6.251065 5.111176 6.405783 3.495225 2.974049 4.191218 1.875600 0.000000 2.890493 2.159016 3.759169 3.057353 4.435529 1.086125 5.003080 3.403300 3.824490 2.149184 6.006810 3.875839 5.067485 3.396982 6.033815 4.085705 3.303651 2.594841 5.361033 4.739690 0.000000 2.908462 3.793434 2.172751 4.414775 2.712375 5.013516 1.086535 3.832330 3.410152 6.014517 2.138806 5.072226 3.875898 6.039088 3.390382 4.478329 5.074202 5.075202 2.454167 3.540273 5.401711 0.000000 2.902885 2.166155 3.765849 4.388568 2.675622 3.407474 3.828225 1.085479 5.008719 3.874974 5.068717 2.140830 6.010381 3.391410 6.035403 5.051352 4.436913 5.054515 3.444310 2.487193 4.311995 3.252403 0.000000 2.895882 3.787497 2.166030 3.090841 4.459406 3.829836 3.406442 5.008889 1.087128 5.072603 3.876870 6.012843 2.146753 6.039361 3.396027 3.349098 4.115654 2.627749 4.788686 5.368379 3.246405 4.319150 5.402504 0.000000 4.898186 3.400264 5.775381 5.338306 6.145594 2.154008 6.764327 3.875781 5.947928 1.086014 7.726297 3.400128 7.022834 2.153928 7.840855 6.419221 5.288165 4.995594 7.176863 6.128876 2.473379 6.981697 4.960959 5.494224 0.000000 4.898436 5.795613 3.426382 6.219599 5.058699 6.763621 2.154230 5.947260 3.875958 7.725325 1.086146 7.021856 3.400145 7.839696 2.153850 6.108421 7.090781 6.630433 4.606250 5.970047 6.973678 2.457399 5.488699 4.963001 8.564093 0.000000 4.897975 3.400328 5.774743 6.185387 5.019311 3.875720 5.946958 2.154219 6.763956 3.400057 7.021718 1.085983 7.726008 2.154000 7.840085 7.060786 6.048058 6.603051 5.879411 4.608172 4.961809 5.491258 2.461142 6.979512 4.296864 7.407406 0.000000 4.897975 5.796303 3.426259 5.376410 6.176750 5.948052 3.875796 6.765017 2.154236 7.023230 3.400120 7.727508 1.086094 7.841728 2.154131 5.351539 6.453640 5.030363 6.175527 7.208270 5.489971 4.961958 6.977821 2.468929 7.410211 4.296935 8.565271 0.000000 5.642139 3.875960 6.556900 6.555704 6.368804 3.400154 7.138715 3.400234 7.139127 2.154143 8.145499 2.154059 8.146038 1.086142 8.605135 7.603929 6.388911 6.588455 7.379943 6.081044 4.292767 7.019357 4.285068 7.021037 2.480908 8.747019 2.480672 8.749454 0.000000 5.642041 6.577710 3.909204 6.596059 6.407845 7.138596 3.400029 7.139084 3.400220 8.145445 2.153988 8.146050 2.154078 8.605084 1.086044 6.459147 7.640052 6.622678 6.110088 7.445888 7.015451 4.283299 7.016049 4.290657 8.748296 2.480630 8.747571 2.480793 9.498811 0.000000 0.9405787 0.3447682 0.3287292 -9.91200 -9.91145 -9.91122 -9.91102 -9.90967 -9.90872 -9.90844 -9.90675 -9.88715 -9.80599 -6.37335 -4.58934 -4.58844 -4.58688 -0.80187 -0.79226 -0.73957 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4.903985 0.000000 2.831869 1.415720 3.934717 4.258732 3.165887 2.450539 4.329086 0.000000 2.900424 3.878549 1.415868 3.219877 4.242773 4.187893 2.450608 4.921410 0.000000 4.210331 2.450323 5.111267 4.601358 5.361239 1.413739 5.997720 2.827298 5.403067 0.000000 4.162146 5.157382 2.449511 5.377638 4.553890 5.975176 1.412388 5.547272 2.827436 6.996705 0.000000 4.162630 2.449463 5.163906 5.373989 4.552515 2.827378 5.543653 1.412396 5.993638 2.447292 6.642817 0.000000 4.210330 5.117146 2.450291 4.599832 5.358831 5.398650 2.827321 6.015585 1.413747 6.487899 2.447312 7.015677 0.000000 4.712973 2.831808 5.657302 5.517439 5.488516 2.450935 6.273644 2.450501 6.198725 1.414061 7.295085 1.414748 7.223308 0.000000 4.712693 5.656774 2.831790 5.518828 5.487815 6.185802 2.450491 6.285372 2.450946 7.212258 1.414754 7.305543 1.414051 7.721604 0.000000 2.483595 3.931618 3.142856 1.102476 3.442496 4.297741 4.319185 5.136938 3.302157 5.689677 5.325238 6.343791 4.547093 6.579323 5.424102 0.000000 2.483061 3.141082 3.931833 1.102460 3.441945 3.309637 5.139544 4.309860 4.295613 4.551564 6.346402 5.316616 5.688504 5.421253 6.580281 1.798637 0.000000 2.580023 3.195979 3.197153 1.103309 4.138294 2.997492 4.598761 4.596615 2.997927 4.318597 5.548744 5.546242 4.319700 5.436864 5.438894 1.801515 1.801315 0.000000 2.441878 3.943748 3.119324 3.670670 1.094833 5.208161 3.100753 4.206988 4.386528 6.386500 4.350636 5.599037 5.347166 6.552601 5.334896 3.559937 4.004955 4.626196 0.000000 2.442229 3.122227 3.943940 3.668798 1.094856 4.394762 4.209065 3.096984 5.206795 5.355075 5.600602 4.349234 6.385409 5.338795 6.552747 4.002508 3.556984 4.624875 1.872104 0.000000 3.057532 2.189276 3.858843 2.754484 4.625709 1.095271 5.092688 3.448780 3.853319 2.170132 6.078604 3.922539 5.082850 3.437280 6.075992 3.798836 2.929854 2.212973 5.472139 4.885019 0.000000 2.894334 3.908958 2.163485 4.591301 2.638047 5.103283 1.097060 4.001657 3.433186 6.124178 2.196831 5.247420 3.923995 6.188301 3.455254 4.689399 5.302665 5.114894 2.546304 3.590021 5.472026 0.000000 2.895091 2.163412 3.922261 4.586181 2.632599 3.433132 4.010806 1.097080 5.123738 3.923975 5.261075 2.196845 6.147200 3.455260 6.208326 5.299076 4.676708 5.112830 3.586022 2.534491 4.341593 3.429463 0.000000 3.057878 3.873529 2.189163 2.746839 4.621458 3.864689 3.448782 5.114612 1.095239 5.099811 3.922564 6.104029 2.170190 6.099421 3.437305 2.911734 3.793708 2.211450 4.873936 5.469516 3.269543 4.341568 5.493522 0.000000 5.076523 3.441797 5.874720 5.160493 6.347254 2.176581 6.849025 3.923089 5.947491 1.095800 7.761706 3.441453 6.972758 2.180231 7.816572 6.242408 5.083279 4.686807 7.349782 6.354127 2.492195 7.078241 5.019698 5.495893 0.000000 5.005751 5.946481 3.440876 6.355216 5.105814 6.857939 2.175245 6.131254 3.923201 7.804073 1.095769 7.182570 3.441308 7.952366 2.180799 6.277015 7.280737 6.597313 4.803711 6.105804 7.057347 2.532501 5.701622 5.018326 8.612694 0.000000 5.006326 3.440813 5.956362 6.350337 5.103197 3.923146 6.132144 2.175246 6.880264 3.441299 7.188559 1.095772 7.828869 2.180796 7.969596 7.277075 6.265307 6.594462 6.103338 4.798985 5.018304 5.691282 2.532499 7.085328 4.348612 7.591911 0.000000 5.076666 5.884099 3.441762 5.157287 6.343952 5.947750 3.923110 6.870959 2.176582 6.979042 3.441460 7.786731 1.095797 7.834704 2.180211 5.074451 6.240031 4.687367 6.344053 7.348000 5.482171 5.019721 7.104059 2.492299 7.315536 4.348601 8.643928 0.000000 5.808749 3.927746 6.704832 6.565230 6.538130 3.443602 7.274590 3.443834 7.194789 2.179942 8.234724 2.181944 8.156063 1.095940 8.637100 7.639560 6.423021 6.430209 7.605518 6.330496 4.339719 7.176485 4.365347 7.077200 2.511805 8.849827 2.514566 8.719039 0.000000 5.808469 6.704206 3.927730 6.566712 6.537426 7.180997 3.443820 7.286933 3.443609 8.143889 2.181939 8.245985 2.179928 8.636946 1.095942 6.426023 7.640659 6.432348 6.326520 7.605677 7.052281 4.365341 7.197644 4.339757 8.698857 2.514552 8.868731 2.511772 9.505418 0.000000 0.8816040 0.3305480 0.3202516 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= 180 181 181 181 181 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 38585 LenC2= 7177 LenP2D= 23421. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.04D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 181 181 181 181 181 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -882.302014145057 -882.469350130311 -0.167335985254 -882.538797866536 -0.069447736225 -881.503616896564 1.035180969971 -882.630808127977 -1.127191231413 -882.712845814065 -0.082037686088 -882.745518880393 -0.032673066328 -882.753458669282 -0.007939788889 -882.755378443396 -0.001919774114 -882.755477256909 -0.000098813513 -882.755497727120 -0.000020470211 -882.755499715602 -0.000001988482 -882.755500224951 -0.000000509349 -882.755362086848 0.000138138103 -882.755362473001 -0.000000386153 -882.755362427027 0.000000045974 -882.755362484587 -0.000000057560 -882.755362495102 -0.000000010516 -882.755362496582 -0.000000001480 -882.755362496725 -0.000000000143 -882.755362496733 -0.000000000008 -882.755362496736 -0.000000000003 -882.755362497 22 8.799856197760e+02 -4.144636314098e+03 1.343238063460e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 939524096 MDV= 781572938 LenX= 781572938 LenY= 781537153 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.50491333e-03 -1.03589637e+00 -1.00763780e+00 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 15 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014071724 0.067167953 0.081240476 0.021159955 -0.010720142 -0.013227041 -0.051817922 -0.027331761 -0.010349162 -0.000402949 0.002720232 -0.068928919 -0.002980874 -0.002550581 0.040508459 0.001546582 -0.003518333 -0.010290153 0.007924244 0.002553844 0.008242603 0.000303305 -0.002700333 0.014231272 0.007098952 0.002358520 -0.004786130 0.004238358 -0.004232859 -0.011827331 -0.001650777 -0.000162894 0.005556935 0.003498150 -0.001457547 0.006839341 -0.002499012 -0.003167338 -0.009321519 0.011492675 -0.007156797 0.000020215 -0.011990493 -0.007586180 -0.000822132 -0.003123722 -0.001893563 0.007047892 0.003228195 -0.002004540 0.007332313 0.000386102 0.003899144 -0.020739510 0.003075088 -0.003560692 -0.005823496 -0.003223992 -0.003371693 -0.006608086 -0.002222113 0.002013438 -0.007114762 0.006810685 0.005427191 0.002925965 -0.007542956 0.006475256 0.002817739 0.001913020 0.001890920 -0.007166007 0.002903163 -0.002122767 -0.005693850 -0.002088559 -0.000501516 0.005858853 0.002454188 -0.000811432 0.005924465 -0.002510497 -0.001877185 -0.005699692 0.005659719 -0.003844627 -0.000090628 -0.005710240 -0.003933720 -0.000058110 0.081240476 0.016525409 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -882.813267035601 -882.813334482570 -0.000067446969 -882.813334375005 0.000000107565 -882.813334705254 -0.000000330248 -882.813334814944 -0.000000109691 -882.813334821618 -0.000000006674 -882.813334821751 -0.000000000133 -882.813334821786 -0.000000000035 -882.813334821776 0.000000000010 -882.813334822 9 8.788063431979e+02 -4.097140628441e+03 1.320262504639e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 939524096 MDV= 781572938 LenX= 781572938 LenY= 781537153 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= 17766 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 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 O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.398946 -9.921938 -9.921846 -9.916951 -9.916887 -9.914029 -9.913966 -9.913641 -9.913576 -9.911451 -9.911389 -9.908256 -9.908193 -9.894791 -9.840997 -6.375018 -4.591647 -4.590220 -4.589741 -0.785037 -0.780038 -0.714253 -0.681207 -0.680421 -0.679474 -0.653443 -0.610909 -0.553854 -0.549774 -0.546008 -0.544177 -0.495989 -0.472944 -0.453938 -0.411470 -0.410144 -0.405017 -0.401903 -0.390681 -0.385040 -0.378667 -0.375204 -0.354540 -0.345103 -0.333591 -0.332731 -0.331161 -0.324860 -0.305636 -0.303470 -0.297321 -0.290548 -0.236858 -0.232942 -0.231382 -0.229414 -0.131350 -0.059264 -0.047361 -0.046546 -0.040144 0.034355 0.052818 0.057534 0.080694 0.084418 0.097874 0.101146 0.119936 0.125322 0.129009 0.129659 0.132007 0.141212 0.142761 0.147502 0.163050 0.170251 0.178749 0.190809 0.195581 0.206553 0.215919 0.222998 0.233956 0.246932 0.247457 0.253962 0.256823 0.262476 0.270332 0.270898 0.278868 0.286023 0.298415 0.309556 0.318464 0.325297 0.338376 0.341385 0.348239 0.354902 0.360513 0.363876 0.375752 0.385702 0.387327 0.389057 0.393287 0.404000 0.410759 0.415083 0.416331 0.421532 0.426317 0.431839 0.451481 0.459961 0.467505 0.478199 0.478974 0.482397 0.494093 0.495983 0.549019 0.550686 0.583266 0.592196 0.601474 0.614088 0.619633 0.635087 0.647312 0.665203 0.668891 0.708101 0.709565 0.728195 0.759264 0.824265 0.837191 0.841264 0.893386 0.903137 0.912465 0.937885 0.947112 0.957329 0.968446 0.986024 0.993906 1.021404 1.047496 1.058164 1.090835 1.097685 1.102022 1.120774 1.144138 1.182120 1.188687 1.211980 1.224012 1.287133 1.320533 1.329465 1.362990 1.491975 1.495069 4.795092 4.809917 4.933101 6.501326 22.292736 22.309664 22.537391 22.546253 22.547553 22.566797 22.577456 22.599344 22.641106 22.657329 22.672823 22.680170 22.766150 22.778859 166.917504 106.131731 15.954928 15.955083 15.955037 15.955040 15.955785 15.955817 15.956221 15.956222 15.955848 15.955856 15.954695 15.954694 15.955298 15.958550 15.599875 14.665393 14.668562 14.664638 1.490097 1.492643 1.584836 1.599098 1.621921 1.626546 1.564179 1.503724 1.467933 1.472303 1.493208 1.512298 1.359754 0.973826 1.233239 1.383745 1.347747 1.377149 1.275538 1.133157 1.133393 1.177228 1.175480 1.112953 1.135029 1.124961 1.045197 1.427152 1.026298 1.358794 1.383652 1.423412 1.489140 1.174448 1.127297 1.151306 1.186116 1.129100 1.369529 1.332765 1.428639 1.416389 1.921103 1.719170 1.800467 1.550881 1.352799 1.442265 1.606978 1.562259 1.326856 1.195062 1.299124 1.178039 1.178774 1.182029 1.137521 1.320301 1.347358 1.036703 1.240083 1.103615 0.841404 0.963866 1.042636 1.060643 1.170653 1.424157 1.421502 1.273288 1.246899 1.368915 1.343211 1.306215 1.326022 1.351496 1.545736 1.679509 1.478123 1.329692 1.567124 1.494375 1.780382 1.721991 1.761354 1.688445 1.671922 1.551517 1.606773 1.699287 2.043839 1.697609 1.704456 2.186544 1.992346 2.254603 2.133318 1.630268 1.552985 1.831856 1.733296 1.960970 1.502269 1.759345 2.355003 2.483426 1.675435 2.006817 2.152197 2.310424 3.209627 3.227242 1.994837 1.941905 1.770176 2.089920 2.835440 2.417259 2.556494 2.418677 2.855273 2.794409 2.627390 2.851519 2.943755 2.913757 2.816132 2.961653 2.860115 2.946504 3.014419 2.956141 3.003888 3.031704 2.973963 2.671118 2.674618 2.711362 2.623023 2.621890 2.605483 2.549717 2.597902 2.792015 2.755382 2.695011 2.720326 2.715386 2.906734 2.891427 11.492000 11.494270 11.519426 25.619094 57.410004 57.406497 57.405384 57.407034 57.405494 57.406072 57.395450 57.391099 57.395772 57.393992 57.395155 57.397197 57.381979 57.381447 431.678205 8.788063431979D+02 PT2360.200S 2017-07-12T16:32:54.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 P C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.938634 -0.080441 -0.111693 -0.875000 -0.991628 -0.298743 -0.298346 -0.302547 -0.296158 -0.230344 -0.223121 -0.224972 -0.225870 -0.232056 -0.232076 0.287786 0.285743 0.197915 0.218769 0.218860 0.230776 0.293679 0.302782 0.226383 0.235264 0.238241 0.238533 0.235062 0.237162 0.237404 0.00000 -9.91403 -9.91397 -9.91364 -9.91358 -9.91145 -9.91139 -9.90826 -9.90819 -9.89479 -9.84100 -6.37502 -4.59165 -4.59022 -4.58974 -0.78504 -0.78004 -0.71425 -0.68121 -0.68042 -0.67947 -0.65344 -0.61091 -0.55385 -0.54977 -0.54601 -0.54418 -0.49599 -0.47294 -0.45394 -0.41147 -0.41014 -0.40502 -0.40190 -0.39068 -0.38504 -0.37867 -0.37520 -0.35454 -0.34510 -0.33359 -0.33273 -0.33116 -0.32486 -0.30564 -0.30347 -0.29732 -0.29055 -0.23686 -0.23294 -0.23138 -0.22941 -0.13135 -0.05926 -0.04736 -0.04655 -0.04014 0.03435 0.05282 0.05753 0.08069 0.08442 0.09787 0.10115 0.11994 0.12532 0.12901 0.12966 0.13201 0.14121 0.14276 0.14750 0.16305 0.17025 0.17875 0.19081 0.19558 0.20655 0.21592 0.22300 0.23396 0.24693 0.24746 0.25396 0.25682 0.26248 0.27033 0.27090 0.27887 0.28602 0.29842 0.30956 0.31846 0.32530 0.33838 0.34138 0.34824 0.35490 0.36051 0.36388 0.37575 0.38570 0.38733 0.38906 0.39329 0.40400 0.41076 0.41508 0.41633 0.42153 0.42632 0.43184 0.45148 0.45996 0.46751 0.47820 0.47897 0.48240 0.49409 0.49598 0.54902 0.55069 0.58327 0.59220 0.60147 0.61409 0.61963 0.63509 0.64731 0.66520 0.66889 0.70810 0.70956 0.72819 0.75926 0.82427 0.83719 0.84126 0.89339 0.90314 0.91247 0.93788 0.94711 0.95733 0.96845 0.98602 0.99391 1.02140 1.04750 1.05816 1.09084 1.09768 1.10202 1.12077 1.14414 1.18212 1.18869 1.21198 1.22401 1.28713 1.32053 1.32946 1.36299 1.49198 1.49507 4.79509 4.80992 4.93310 6.50133 22.29274 22.30966 22.53739 22.54625 22.54755 22.56680 22.57746 22.59934 22.64111 22.65733 22.67282 22.68017 22.76615 22.77886 166.91750 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 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|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -76.39895 -9.92194 -9.92185 -9.91695 -9.91689 -9.91403 -9.91397 -9.91364 -9.91358 -9.91145 -9.91139 -9.90826 -9.90819 -9.89479 -9.84100 -6.37502 -4.59165 -4.59022 -4.58974 -0.78504 -0.78004 -0.71425 -0.68121 -0.68042 -0.67947 -0.65344 -0.61091 -0.55385 -0.54977 -0.54601 -0.54418 -0.49599 -0.47294 -0.45394 -0.41147 -0.41014 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74217 1.22740 0.95355 1.02690 0.97128 0.52649 1.82921 1.83234 1.83288 0.16564 0.16480 0.16367 0.56162 0.59642 0.61677 0.17106 0.43628 0.31386 1.17441 0.81401 0.73606 0.60636 0.84063 0.82448 0.92346 0.07025 0.19500 -0.09525 1.17441 0.81401 0.73607 0.60645 0.84117 0.82389 0.92361 0.06907 0.19689 -0.09542 1.17426 0.81432 0.71322 0.79445 0.93086 0.90485 0.88088 0.25301 0.23796 0.18073 1.17429 0.81449 0.72730 0.67898 0.90233 0.95658 0.80892 0.22757 0.38649 0.26726 1.17440 0.81405 0.75386 0.54776 0.86399 0.81331 0.93154 0.08297 0.12558 0.15167 1.17442 0.81402 0.75705 0.55988 0.86172 0.79423 0.94678 0.04445 0.12960 0.18575 1.17442 0.81402 0.75699 0.56036 0.86043 0.79571 0.94668 0.04443 0.12993 0.18581 1.17440 0.81405 0.75385 0.54826 0.86483 0.81231 0.93173 0.07985 0.12844 0.15193 1.17442 0.81414 0.75546 0.52436 0.86077 0.80996 0.93284 0.09807 0.16980 0.09735 1.17442 0.81413 0.75580 0.52642 0.86505 0.80552 0.93234 0.10002 0.16486 0.09078 1.17442 0.81413 0.75577 0.52646 0.86432 0.80647 0.93214 0.10242 0.16224 0.09106 1.17442 0.81413 0.75544 0.52447 0.86187 0.80865 0.93307 0.09784 0.17007 0.09719 1.17444 0.81416 0.75783 0.53027 0.87430 0.81238 0.91114 0.17743 0.20920 -0.03462 1.17444 0.81416 0.75784 0.53028 0.87542 0.81103 0.91137 0.17695 0.20996 -0.03500 0.50316 0.23804 0.50316 0.23793 0.50778 0.27349 0.50177 0.28054 0.50179 0.28095 0.51725 0.26207 0.50729 0.19892 0.50729 0.19872 0.51727 0.26157 0.51581 0.25525 0.51548 0.25347 0.51549 0.25350 0.51581 0.25523 0.51556 0.25386 0.51556 0.25385 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 P C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.867654 -0.089413 -0.090146 -0.884538 -0.944207 -0.259121 -0.267904 -0.268768 -0.259641 -0.237154 -0.229336 -0.229419 -0.237157 -0.226532 -0.226444 0.258803 0.258914 0.218732 0.217695 0.217256 0.220680 0.293783 0.293987 0.221167 0.228944 0.231041 0.231005 0.228957 0.230572 0.230591 0.00000 -3.13101022e-03 -5.93406636e-01 -9.25733068e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0080 -1.5083 -2.3530 2.7949 -86.6879 -100.7594 -91.1983 -0.0332 0.0541 -3.5263 6.1940 -7.8776 1.6836 -0.0332 0.0541 -3.5263 -1.2689 -56.8487 -21.8070 0.0546 -65.1611 2.9899 -0.3507 -30.7214 -10.1924 0.1859 -3360.6744 -1069.2572 -856.0326 3.9933 0.1089 3.4340 -26.0904 -1.3997 -22.6234 -698.4890 -650.4943 -327.0659 0.1005 -1.2112 1.0738 0 -882.8133348 5.675E-9 1.618E-5 4.6050646,-5.8567688,1.2517042,-0.0247116,0.0402516,-2.6216924 C01 [X(C14H15P1)] -0.003131 -0.5934066 -0.9257331 @ -0.000022041 -0.000044343 0.000026838 -0.000056467 0.000022298 -0.000014239 0.000069148 0.000041214 0.000020822 0.000006436 0.000054116 -0.000045861 0.000010429 0.000004207 0.000001697 0.000018240 -0.000004274 0.000004556 -0.000025391 -0.000000327 -0.000000972 0.000010345 -0.000025081 0.000008231 -0.000001994 -0.000021650 0.000003453 -0.000001177 -0.000000661 -0.000002956 0.000010109 0.000003934 0.000000604 -0.000007899 0.000006220 0.000002287 -0.000001559 0.000005575 -0.000002797 0.000003485 -0.000005483 0.000000243 -0.000004968 -0.000006500 0.000000180 -0.000002177 -0.000018177 0.000002227 0.000004387 -0.000019088 -0.000001534 -0.000002685 -0.000017675 -0.000004347 -0.000002266 -0.000002026 -0.000001170 -0.000004740 0.000010519 -0.000003892 0.000000249 -0.000001629 -0.000005773 0.000003880 0.000002954 0.000001014 -0.000003334 0.000013891 0.000000052 -0.000001248 -0.000001921 -0.000005930 -0.000000135 -0.000002702 0.000000168 0.000000533 0.000006738 0.000005100 -0.000000425 0.000004050 0.000004401 0.000001232 -0.000003101 -0.000000091 0.000000961 -0.000001203 0.000004007 -0.000000930 0.000000123 0.000003681 199.12356099999994 AuxInfo=1/0/N:5,4,14,15,10,12,11,13,6,8,7,9,2,3,1/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.4/rA:30P4C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s2;s3;s6;s7;s8;s9;s10s12;s11s13;s4;s4;s4;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000138293 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C14H15P)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 199.12356099999994 0 1 AuxInfo=1/0/N:5,4,14,15,10,12,11,13,6,8,7,9,2,3,1/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.4/rA:30P4C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s2;s3;s6;s7;s8;s9;s10s12;s11s13;s4;s4;s4;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6159.inp" -scrdir="/scratch/" chk=000138293-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 000138293 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000231 0.000056 0.038030 0.012059 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.897121e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1015.2584422416 188 432 188 57 57 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 199.12356099999994 AuxInfo=1/0/N:5,4,14,15,10,12,11,13,6,8,7,9,2,3,1/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.4/rA:30P4C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s2;s3;s6;s7;s8;s9;s10s12;s11s13;s4;s4;s4;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.882444 0.000000 1.882205 3.105960 0.000000 1.924179 2.975449 2.976209 0.000000 1.740987 2.939808 2.939288 3.220980 0.000000 2.900285 1.415894 3.870532 3.222810 4.245529 0.000000 2.831306 3.926647 1.415807 4.262603 3.168218 4.903985 0.000000 2.831869 1.415720 3.934718 4.258732 3.165887 2.450539 4.329086 0.000000 2.900423 3.878548 1.415867 3.219877 4.242774 4.187893 2.450608 4.921410 0.000000 4.210330 2.450323 5.111266 4.601357 5.361239 1.413739 5.997719 2.827299 5.403067 0.000000 4.162147 5.157381 2.449511 5.377638 4.553890 5.975176 1.412389 5.547273 2.827436 6.996705 0.000000 4.162630 2.449463 5.163906 5.373988 4.552515 2.827378 5.543653 1.412396 5.993637 2.447292 6.642816 0.000000 4.210330 5.117146 2.450290 4.599832 5.358832 5.398649 2.827321 6.015585 1.413747 6.487898 2.447312 7.015677 0.000000 4.712973 2.831808 5.657302 5.517439 5.488516 2.450934 6.273644 2.450501 6.198725 1.414061 7.295085 1.414749 7.223308 0.000000 4.712694 5.656774 2.831789 5.518828 5.487815 6.185801 2.450491 6.285373 2.450946 7.212257 1.414754 7.305543 1.414052 7.721604 0.000000 2.483595 3.931617 3.142856 1.102476 3.442497 4.297741 4.319185 5.136938 3.302156 5.689676 5.325238 6.343790 4.547093 6.579322 5.424102 0.000000 2.483060 3.141082 3.931833 1.102460 3.441945 3.309637 5.139544 4.309860 4.295613 4.551564 6.346401 5.316615 5.688504 5.421252 6.580280 1.798636 0.000000 2.580023 3.195979 3.197153 1.103309 4.138295 2.997492 4.598761 4.596616 2.997928 4.318597 5.548744 5.546242 4.319700 5.436863 5.438894 1.801514 1.801314 0.000000 2.441879 3.943749 3.119325 3.670669 1.094833 5.208161 3.100754 4.206988 4.386527 6.386501 4.350637 5.599037 5.347166 6.552601 5.334896 3.559938 4.004955 4.626196 0.000000 2.442230 3.122227 3.943941 3.668798 1.094856 4.394762 4.209065 3.096985 5.206795 5.355076 5.600603 4.349234 6.385409 5.338795 6.552748 4.002508 3.556984 4.624874 1.872105 0.000000 3.057532 2.189277 3.858843 2.754484 4.625710 1.095271 5.092689 3.448780 3.853320 2.170131 6.078605 3.922539 5.082850 3.437280 6.075992 3.798835 2.929854 2.212974 5.472139 4.885020 0.000000 2.894334 3.908958 2.163486 4.591301 2.638048 5.103283 1.097060 4.001657 3.433186 6.124178 2.196832 5.247420 3.923995 6.188301 3.455254 4.689400 5.302665 5.114895 2.546304 3.590021 5.472027 0.000000 2.895091 2.163412 3.922262 4.586180 2.632599 3.433132 4.010806 1.097080 5.123737 3.923975 5.261075 2.196845 6.147199 3.455260 6.208325 5.299075 4.676707 5.112829 3.586022 2.534492 4.341593 3.429463 0.000000 3.057878 3.873529 2.189162 2.746838 4.621459 3.864689 3.448783 5.114613 1.095239 5.099811 3.922564 6.104029 2.170190 6.099421 3.437305 2.911734 3.793707 2.211450 4.873937 5.469516 3.269544 4.341568 5.493522 0.000000 5.076523 3.441797 5.874721 5.160493 6.347254 2.176581 6.849025 3.923090 5.947491 1.095800 7.761706 3.441453 6.972758 2.180231 7.816572 6.242408 5.083279 4.686807 7.349783 6.354128 2.492194 7.078242 5.019698 5.495894 0.000000 5.005751 5.946481 3.440877 6.355216 5.105815 6.857939 2.175246 6.131254 3.923201 7.804073 1.095769 7.182570 3.441308 7.952366 2.180799 6.277015 7.280737 6.597314 4.803712 6.105805 7.057347 2.532501 5.701622 5.018326 8.612694 0.000000 5.006326 3.440813 5.956362 6.350337 5.103197 3.923146 6.132143 2.175246 6.880263 3.441300 7.188559 1.095773 7.828869 2.180797 7.969596 7.277074 6.265307 6.594462 6.103338 4.798985 5.018305 5.691282 2.532499 7.085328 4.348612 7.591911 0.000000 5.076666 5.884099 3.441762 5.157287 6.343953 5.947750 3.923110 6.870959 2.176583 6.979042 3.441460 7.786731 1.095797 7.834704 2.180211 5.074451 6.240031 4.687368 6.344053 7.348000 5.482172 5.019722 7.104059 2.492299 7.315536 4.348601 8.643928 0.000000 5.808748 3.927746 6.704833 6.565230 6.538131 3.443602 7.274590 3.443834 7.194789 2.179942 8.234725 2.181945 8.156063 1.095940 8.637100 7.639559 6.423020 6.430209 7.605518 6.330496 4.339718 7.176486 4.365347 7.077201 2.511805 8.849827 2.514567 8.719039 0.000000 5.808469 6.704205 3.927730 6.566711 6.537427 7.180996 3.443820 7.286933 3.443609 8.143889 2.181939 8.245985 2.179928 8.636946 1.095942 6.426023 7.640658 6.432348 6.326520 7.605677 7.052281 4.365341 7.197644 4.339757 8.698856 2.514552 8.868731 2.511772 9.505418 0.000000 C14H15P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 199.12356099999994 AuxInfo=1/0/N:5,4,14,15,10,12,11,13,6,8,7,9,2,3,1/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.4/rA:30P4C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s3;s2;s3;s6;s7;s8;s9;s10s12;s11s13;s4;s4;s4;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8816040 0.3305480 0.3202516 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= 7750 NPrTT= 38585 LenC2= 7177 LenP2D= 23421. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.04D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 181 181 181 181 181 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -882.408037163879 -882.556150226505 -0.148113062626 -882.701724281443 -0.145574054938 -881.428631321641 1.273092959801 -882.658758669597 -1.230127347956 -882.805521830813 -0.146763161215 -882.811997649456 -0.006475818643 -882.812900784054 -0.000903134598 -882.813373099990 -0.000472315936 -882.813380107953 -0.000007007964 -882.813449841942 -0.000069733989 -882.813449470681 0.000000371261 -882.813450200186 -0.000000729505 -882.813450261030 -0.000000060844 -882.813450272249 -0.000000011219 -882.813450274929 -0.000000002680 -882.813450274951 -0.000000000023 -882.813450274969 -0.000000000018 -882.813450275 18 8.788055359337e+02 -4.097138894421e+03 1.320261465971e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327011. IVT= 127210 IEndB= 127210 NGot= 939524096 MDV= 781572626 LenX= 781572626 LenY= 781536841 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161208685. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 8.03D-15 1.08D-09 XBig12= 4.11D+02 8.95D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.03D-15 1.08D-09 XBig12= 7.00D+01 1.36D+00. 90 vectors produced by pass 2 Test12= 8.03D-15 1.08D-09 XBig12= 4.76D-01 7.30D-02. 90 vectors produced by pass 3 Test12= 8.03D-15 1.08D-09 XBig12= 1.31D-04 1.69D-03. 57 vectors produced by pass 4 Test12= 8.03D-15 1.08D-09 XBig12= 3.18D-08 1.91D-05. 7 vectors produced by pass 5 Test12= 8.03D-15 1.08D-09 XBig12= 3.48D-12 2.13D-07. 3 vectors produced by pass 6 Test12= 8.03D-15 1.08D-09 XBig12= 9.64D-16 4.03D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 427 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 201.617 -0.030 139.758 0.268 -14.148 178.462 325.717 -0.132 251.858 0.897 -58.779 414.266 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1733.200S 2017-07-12T16:40:26.000+02:00 -76.39896 -9.92196 -9.92187 -9.91697 -9.91690 -9.91405 -9.91398 -9.91366 -9.91359 -9.91147 -9.91140 -9.90827 -9.90821 -9.89480 -9.84102 -6.37503 -4.59166 -4.59023 -4.58975 -0.78505 -0.78005 -0.71426 -0.68121 -0.68043 -0.67948 -0.65345 -0.61092 -0.55386 -0.54978 -0.54602 -0.54419 -0.49600 -0.47295 -0.45395 -0.41148 -0.41015 -0.40503 -0.40191 -0.39069 -0.38504 -0.37867 -0.37521 -0.35454 -0.34511 -0.33361 -0.33275 -0.33117 -0.32488 -0.30564 -0.30348 -0.29733 -0.29056 -0.23686 -0.23295 -0.23138 -0.22942 -0.13136 -0.05927 -0.04738 -0.04656 -0.04015 0.03435 0.05280 0.05753 0.08068 0.08440 0.09786 0.10114 0.11993 0.12530 0.12900 0.12964 0.13198 0.14120 0.14274 0.14749 0.16303 0.17024 0.17871 0.19079 0.19558 0.20652 0.21589 0.22291 0.23391 0.24690 0.24742 0.25391 0.25681 0.26244 0.27031 0.27084 0.27871 0.28586 0.29840 0.30948 0.31844 0.32529 0.33828 0.34137 0.34822 0.35492 0.36051 0.36389 0.37573 0.38570 0.38730 0.38877 0.39331 0.40401 0.41058 0.41502 0.41631 0.42148 0.42631 0.43183 0.45147 0.45997 0.46751 0.47819 0.47892 0.48238 0.49406 0.49597 0.54901 0.55067 0.58322 0.59218 0.60149 0.61409 0.61962 0.63507 0.64743 0.66520 0.66898 0.70810 0.70957 0.72822 0.75928 0.82425 0.83715 0.84121 0.89338 0.90312 0.91244 0.93781 0.94713 0.95731 0.96837 0.98602 0.99387 1.02143 1.04753 1.05811 1.09082 1.09768 1.10202 1.12073 1.14408 1.18211 1.18867 1.21197 1.22400 1.28710 1.32052 1.32944 1.36296 1.49196 1.49507 4.79507 4.80992 4.93309 6.50131 22.29272 22.30965 22.53738 22.54623 22.54754 22.56678 22.57747 22.59932 22.64109 22.65731 22.67280 22.68015 22.76613 22.77884 166.91749 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 P C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.867711 -0.089582 -0.090309 -0.884733 -0.944315 -0.259066 -0.267921 -0.268751 -0.259562 -0.237197 -0.229317 -0.229396 -0.237205 -0.226462 -0.226370 0.258838 0.258951 0.218798 0.217742 0.217305 0.220725 0.293823 0.294016 0.221203 0.228970 0.231030 0.230993 0.228985 0.230540 0.230558 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 15 P C C C C C C C C C C C C C C 0.867711 -0.089582 -0.090309 -0.148146 -0.509268 -0.038341 0.025902 0.025264 -0.038359 -0.008227 0.001713 0.001597 -0.008220 0.004078 0.004188 0.00000 2.47845493e-03 -7.29421413e-01 8.22535826e-01 2.01617111e+02 -3.03221367e-02 1.39758172e+02 2.68371561e-01 -1.41482018e+01 1.78462300e+02 -0.0013 0.0002 0.0010 4.2007 4.5955 12.1797 29.2499 38.7177 43.6760 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.1978 38.7017 43.6651 140.4518 163.3429 168.3158 209.0882 214.9930 234.6583 242.2030 260.8383 344.5309 363.1085 397.0145 403.2147 413.9105 426.0738 475.1737 483.8898 527.9138 596.1927 612.9652 618.1949 673.7460 679.0384 700.3716 702.8097 754.6955 762.0426 849.0187 860.2004 863.5778 881.3586 918.8346 933.7057 938.9632 950.1680 987.1734 988.3389 989.4713 990.4755 1010.6111 1011.6611 1020.9337 1021.0228 1072.5931 1079.0654 1081.4815 1085.6316 1172.6189 1172.8993 1186.6903 1189.0168 1287.9054 1304.9347 1313.6936 1372.2707 1377.9441 1380.0253 1425.3044 1426.8278 1436.7793 1447.3495 1466.0508 1467.3014 1585.4150 1586.7052 1594.3872 1597.0962 2993.9437 3109.1208 3111.5355 3118.9604 3119.8409 3125.6518 3126.7945 3127.2472 3138.2335 3139.0887 3149.8924 3151.0158 3163.7136 3164.3549 3229.2771 3.6549 3.9179 5.3613 3.0806 3.8497 2.3985 4.6249 1.5855 2.5531 3.7078 1.8469 5.4396 4.8526 2.3469 2.8578 4.6836 1.4923 3.3532 2.8347 1.3828 6.2551 6.4341 6.1742 6.4599 5.9789 2.1097 2.1453 1.5187 1.5528 1.6538 1.2512 1.2462 1.2186 2.6879 1.3527 1.3738 1.4644 4.1733 6.1380 1.4903 1.3606 1.3198 1.3294 3.0172 2.9908 1.9870 1.9876 1.9572 1.9950 1.0583 1.0572 1.1217 1.1229 1.2286 1.3375 1.2665 1.1253 8.6158 7.6978 2.0797 2.0993 1.0694 1.1351 1.8223 2.0157 6.0548 6.0115 5.9146 5.8888 1.0308 1.0513 1.1007 1.0877 1.0873 1.0998 1.0889 1.0870 1.0910 1.0913 1.0953 1.0951 1.1012 1.1011 1.1150 0.0018 0.0035 0.0060 0.0358 0.0605 0.0400 0.1191 0.0432 0.0828 0.1282 0.0740 0.3804 0.3770 0.2180 0.2737 0.4728 0.1596 0.4461 0.3911 0.2271 1.3100 1.4243 1.3902 1.7277 1.6243 0.6097 0.6243 0.5097 0.5313 0.7024 0.5455 0.5476 0.5577 1.3370 0.6948 0.7136 0.7789 2.3962 3.5326 0.8597 0.7865 0.7942 0.8016 1.8529 1.8370 1.3468 1.3635 1.3487 1.3853 0.8574 0.8569 0.9306 0.9353 1.2007 1.3419 1.2878 1.2485 9.6385 8.6376 2.4893 2.5181 1.3006 1.4009 2.3077 2.5569 8.9668 8.9172 8.8585 8.8499 5.4440 5.9873 6.2788 6.2341 6.2351 6.3306 6.2726 6.2633 6.3305 6.3356 6.4027 6.4064 6.4939 6.4958 6.8504 0.0995 0.0356 0.3264 0.5660 4.8824 0.8479 1.7622 1.0870 5.7552 7.1526 1.9311 5.6449 2.5961 6.7976 0.4121 8.3806 27.7108 34.5857 58.6897 89.2773 56.0614 0.0706 18.5194 14.6813 0.2933 23.8231 53.4251 36.6832 76.4176 2.1403 0.7542 0.1156 7.1301 85.0403 8.2677 4.9038 96.9953 0.1637 0.5992 0.1247 0.3480 0.0427 0.2208 3.5005 1.1014 19.2622 22.9179 5.6490 7.3991 0.3967 0.0973 5.9019 1.7933 5.9536 1.5050 26.7079 8.8940 1.1151 1.1351 0.0041 38.1753 7.5448 25.4752 15.1133 8.7003 0.0003 0.8602 7.2010 0.7168 16.1114 1.0227 15.3173 1.2924 3.2805 12.1538 0.0570 1.1041 3.2027 8.6751 15.5011 56.0691 43.6158 22.9902 9.5178 15 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 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