Gaussian 09 GINC-KIMIK2065 CBGUSER 000078476 EM64L-G09RevD.01 13-Jun-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 180.11589999999995 0 1 AuxInfo=1/0/N:14,12,13,10,11,6,7,8,9,5,4,3,1,2/E:(2,3)(4,5)(7,8)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,9.3/rA:28OOOCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1s2;s3;s4;s1s5;s2s5;s6;s9;s9;s10;s11;s12s13;s4;s5;s6;s6;s7;s7;s8;s8;s10;s11;s3;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3147.inp" -scrdir="/scratch/" chk=000078476.chk nprocshared=4 mem=3GB #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 000078476 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 16 16 16 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 15.9949146 15.9949146 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 4 7 4 8 5 25 6 15 7 8 16 9 17 18 19 20 21 22 10 11 12 23 13 24 14 26 14 27 28 1.4283 1.4289 1.4286 1.4286 1.4276 0.9725 1.5192 1.099 1.5245 1.5253 1.0949 1.5069 1.0982 1.0984 1.0946 1.0961 1.096 1.0946 1.3873 1.3872 1.3949 1.0863 1.3948 1.0863 1.3947 1.086 1.3949 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 1 1 1 2 2 6 3 3 3 7 7 8 4 4 4 9 9 17 1 1 1 5 5 19 2 2 2 5 5 21 6 6 10 9 9 12 9 9 13 10 10 14 11 11 14 12 12 13 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 7 8 25 2 6 15 6 15 15 7 8 16 8 16 16 9 17 18 17 18 18 5 19 20 19 20 20 5 21 22 21 22 22 10 11 11 12 23 23 13 24 24 14 26 26 14 27 27 13 28 28 111.045 111.0245 107.5898 112.1355 107.8119 109.763 107.8037 108.9166 110.3889 107.9989 109.0791 107.4324 111.1439 110.8443 110.2266 111.9024 110.6508 110.2735 109.6951 108.8969 105.1933 110.5673 107.2326 108.7447 111.084 110.9856 108.1013 110.5338 108.8949 107.2022 111.1203 110.6649 108.3073 119.4446 119.4559 121.0995 119.4517 121.1541 119.3941 119.4445 121.1243 119.4311 119.9983 120.0053 119.9964 120.0063 120.0024 119.9913 119.9997 119.9991 120.0012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 4 4 4 8 8 8 4 4 4 25 25 25 1 1 1 2 2 2 15 15 15 3 3 3 8 8 8 16 16 16 3 3 3 7 7 7 16 16 16 4 4 17 17 18 18 6 6 11 11 6 6 10 10 9 9 23 23 9 9 24 24 10 10 26 26 11 11 27 27 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 4 4 4 7 7 7 4 4 4 8 8 8 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 2 6 15 5 19 20 1 6 15 5 21 22 7 8 16 9 17 18 9 17 18 9 17 18 1 19 20 1 19 20 1 19 20 2 21 22 2 21 22 2 21 22 10 11 10 11 10 11 12 23 12 23 13 24 13 24 14 26 14 26 14 27 14 27 13 28 13 28 12 28 12 28 61.6722 -179.8119 -59.5289 -55.1389 -176.382 66.9526 -61.7271 179.7522 59.9599 55.2155 -67.121 175.9094 -61.5259 177.5641 58.0891 79.3728 -43.2904 -159.253 -159.3716 77.9651 -37.9975 -40.5153 -163.1786 80.8588 -69.6447 49.2885 169.5889 49.9694 168.9026 -70.7971 172.9192 -68.1476 52.1527 68.9538 -170.0228 -49.653 -50.0146 71.0088 -168.6214 -173.3189 -52.2955 68.0743 -89.9672 90.0002 33.2381 -146.7945 147.8677 -32.1648 179.9847 -0.0285 0.0178 -179.9954 -179.9813 -0.116 -0.0144 179.8509 -0.0121 179.9963 -179.9992 0.0092 0.0054 179.9657 -179.8622 0.0981 0.0034 -179.9876 179.995 0.004 0.0 179.991 -179.9603 0.0306 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 168 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= 5832 LenP2D= 19811. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.01D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00101 0.00199 0.00584 0.00736 0.01430 0.01707 0.02155 0.02159 0.02162 0.02175 0.02186 0.02205 0.02221 0.02247 0.02280 0.03910 0.04278 0.04347 0.05153 0.05339 0.05592 0.05752 0.05797 0.06024 0.06973 0.07099 0.09248 0.09908 0.10358 0.11304 0.11472 0.12235 0.12500 0.12725 0.15700 0.15824 0.15997 0.16006 0.16034 0.16420 0.17353 0.18352 0.19956 0.21269 0.22005 0.22078 0.22652 0.23656 0.23824 0.28094 0.29380 0.30960 0.31962 0.33492 0.33860 0.33983 0.34078 0.34193 0.34270 0.34294 0.34516 0.35107 0.35256 0.35264 0.35277 0.35493 0.35737 0.38483 0.40081 0.40678 0.42363 0.42913 0.43103 0.45775 0.47043 0.47230 0.49463 0.53859 RFO step: Lambda=-5.52399903D-08. 1 2 3 0.00192893 0.00000166 0.00000000 0.00000096 0.00000015 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 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 2.77586 2.80224 2.77364 2.80211 2.76914 1.87715 2.89056 2.11012 2.91709 2.91856 2.08738 2.88013 2.09029 2.08638 2.07916 2.10067 2.10143 2.07918 2.68373 2.67985 2.66903 2.06929 2.67264 2.07356 2.67399 2.07146 2.67074 2.07121 2.07100 1.92733 1.92493 1.86598 1.92492 1.89680 1.89462 1.88130 1.89671 1.96961 1.93535 1.93590 1.83334 1.90787 1.92609 1.92454 1.98497 1.86657 1.86591 1.93980 1.92609 1.87546 1.91006 1.84189 1.91591 1.93433 1.93809 1.92116 1.91827 1.91409 1.84160 1.93351 1.93363 1.92063 2.11279 2.09997 2.07043 2.10457 2.07677 2.10181 2.10989 2.08444 2.08884 2.10052 2.09002 2.09265 2.09521 2.09220 2.09578 2.08576 2.09901 2.09841 1.09260 -3.13180 -0.98360 -1.03152 -3.11378 1.09967 -1.08359 3.13130 0.99133 1.02063 -1.10901 3.10616 1.06746 -1.05586 -3.13501 1.34411 -0.80408 -2.80874 -2.85284 1.28215 -0.72251 -0.75832 -2.90651 1.37201 -1.17630 0.84797 2.98904 0.96337 2.98764 -1.15447 3.08284 -1.17608 0.96499 1.17828 -2.98686 -0.85014 -0.96106 1.15698 -2.98948 -3.08147 -0.96342 1.17330 -1.13685 2.00800 0.97075 -2.16760 3.04965 -0.08869 -3.13903 0.01135 -0.00063 -3.13344 3.13885 0.00175 0.00043 -3.13667 0.00040 3.13895 3.13308 -0.01156 0.00002 -3.13845 3.13710 -0.00136 0.00005 3.13849 -3.13850 -0.00006 -0.00026 -3.13869 3.13820 -0.00024 -0.00008 0.00005 0.00004 0.00001 0.00005 -0.00003 -0.00003 0.00000 -0.00002 -0.00004 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00002 0.00003 0.00000 -0.00001 0.00000 -0.00003 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00010 0.00005 0.00002 0.00015 0.00012 0.00003 0.00000 -0.00004 0.00006 -0.00003 0.00000 -0.00003 0.00000 -0.00001 0.00002 -0.00009 0.00001 -0.00003 -0.00007 0.00010 0.00003 -0.00002 -0.00007 0.00001 -0.00006 0.00000 0.00004 -0.00001 -0.00001 -0.00002 0.00005 0.00007 -0.00003 0.00005 -0.00004 -0.00012 0.00004 0.00011 -0.00001 -0.00008 0.00003 -0.00002 0.00002 0.00005 0.00023 -0.00013 -0.00006 0.00008 -0.00013 -0.00001 -0.00007 0.00001 0.00001 -0.00006 -0.00003 0.00015 -0.00001 0.00000 -0.00008 -0.00009 0.00013 0.00005 0.00030 -0.00021 -0.00008 0.00004 0.00002 -0.00005 0.00006 -0.00006 0.00001 0.00003 -0.00007 0.00003 0.00000 0.00000 0.00000 -0.00004 0.00003 0.00002 0.00004 -0.00010 0.00004 -0.00016 -0.00006 -0.00024 0.00010 0.00014 0.00005 -0.00007 0.00006 0.00004 -0.00028 -0.00020 -0.00023 -0.00134 -0.00150 -0.00141 -0.00142 -0.00158 -0.00149 -0.00139 -0.00155 -0.00145 0.00029 0.00022 0.00035 0.00018 0.00011 0.00023 0.00024 0.00018 0.00030 -0.00012 -0.00018 -0.00009 -0.00005 -0.00011 -0.00002 -0.00010 -0.00016 -0.00007 0.00064 0.00066 0.00070 0.00072 0.00065 0.00067 -0.00002 -0.00009 -0.00004 -0.00010 0.00000 0.00005 0.00002 0.00006 0.00003 0.00001 0.00010 0.00007 0.00001 0.00008 -0.00004 0.00003 -0.00001 0.00007 0.00002 0.00010 -0.00001 -0.00009 -0.00008 -0.00016 -0.00021 0.00002 0.00004 -0.00004 0.00005 -0.00006 -0.00016 0.00004 -0.00009 -0.00011 -0.00001 -0.00001 0.00002 0.00004 -0.00003 0.00006 -0.00002 0.00003 -0.00005 0.00002 0.00004 0.00001 -0.00001 -0.00001 -0.00003 0.00000 0.00003 0.00000 0.00000 -0.00009 0.00000 -0.00004 0.00010 0.00007 -0.00003 -0.00005 0.00007 -0.00015 -0.00010 0.00001 -0.00004 0.00002 0.00006 0.00005 0.00010 0.00008 0.00005 -0.00012 0.00003 -0.00015 -0.00007 -0.00003 0.00000 0.00006 0.00015 -0.00012 -0.00006 0.00001 0.00006 0.00017 -0.00007 -0.00011 -0.00005 -0.00002 0.00007 -0.00004 0.00009 -0.00005 -0.00004 0.00003 0.00001 -0.00001 -0.00003 0.00004 -0.00001 0.00005 -0.00004 0.00003 0.00002 -0.00005 0.00000 0.00004 -0.00012 -0.00011 -0.00013 0.00003 0.00006 -0.00004 0.00013 -0.00010 -0.00028 -0.00019 0.00068 0.00072 0.00068 -0.00134 -0.00131 -0.00119 -0.00121 -0.00118 -0.00107 -0.00125 -0.00122 -0.00111 0.00026 0.00022 0.00021 0.00022 0.00018 0.00017 0.00034 0.00029 0.00028 -0.00023 -0.00015 -0.00022 -0.00011 -0.00004 -0.00011 -0.00024 -0.00016 -0.00023 0.00031 0.00048 0.00040 0.00056 0.00016 0.00032 0.00034 0.00045 0.00018 0.00029 -0.00030 -0.00036 -0.00014 -0.00020 -0.00003 -0.00003 -0.00014 -0.00014 -0.00005 -0.00008 0.00001 -0.00002 -0.00016 -0.00012 -0.00017 -0.00013 0.00020 0.00016 0.00023 0.00019 -0.00011 0.00007 0.00006 0.00010 0.00017 -0.00003 -0.00015 0.00001 -0.00003 -0.00014 -0.00001 -0.00004 0.00002 0.00003 -0.00002 -0.00002 -0.00001 0.00000 -0.00012 0.00012 0.00008 0.00000 -0.00008 0.00000 -0.00008 0.00000 0.00007 0.00000 0.00000 -0.00010 0.00004 0.00003 0.00007 0.00011 -0.00007 -0.00017 0.00010 -0.00004 -0.00011 -0.00007 -0.00001 0.00000 0.00009 0.00010 0.00033 -0.00005 -0.00001 -0.00004 -0.00010 -0.00016 -0.00014 -0.00003 0.00001 0.00000 0.00011 0.00002 -0.00007 0.00001 -0.00002 0.00008 0.00006 -0.00006 0.00024 -0.00023 -0.00001 -0.00001 0.00011 -0.00010 0.00001 -0.00004 0.00002 0.00003 -0.00010 0.00007 -0.00001 0.00005 -0.00004 -0.00002 0.00005 -0.00003 0.00004 -0.00006 -0.00008 -0.00028 -0.00020 -0.00021 0.00017 0.00009 0.00018 -0.00017 -0.00022 -0.00015 0.00040 0.00052 0.00044 -0.00268 -0.00281 -0.00260 -0.00263 -0.00277 -0.00256 -0.00264 -0.00277 -0.00257 0.00056 0.00044 0.00056 0.00040 0.00028 0.00040 0.00058 0.00047 0.00058 -0.00034 -0.00033 -0.00032 -0.00016 -0.00015 -0.00013 -0.00033 -0.00032 -0.00031 0.00095 0.00113 0.00109 0.00127 0.00081 0.00099 0.00032 0.00037 0.00014 0.00019 -0.00030 -0.00031 -0.00012 -0.00014 0.00000 -0.00002 -0.00004 -0.00006 -0.00004 0.00000 -0.00003 0.00002 -0.00017 -0.00005 -0.00014 -0.00003 0.00019 0.00007 0.00014 0.00002 2.77576 2.80231 2.77370 2.80222 2.76930 1.87712 2.89041 2.11012 2.91706 2.91843 2.08737 2.88010 2.09031 2.08640 2.07915 2.10065 2.10142 2.07918 2.68360 2.67997 2.66911 2.06928 2.67256 2.07356 2.67391 2.07146 2.67081 2.07121 2.07100 1.92723 1.92498 1.86601 1.92499 1.89691 1.89454 1.88113 1.89681 1.96957 1.93524 1.93583 1.83333 1.90787 1.92618 1.92464 1.98530 1.86653 1.86590 1.93976 1.92599 1.87530 1.90992 1.84186 1.91592 1.93434 1.93820 1.92118 1.91820 1.91409 1.84158 1.93359 1.93369 1.92057 2.11303 2.09973 2.07042 2.10456 2.07688 2.10171 2.10990 2.08441 2.08886 2.10055 2.08992 2.09272 2.09520 2.09225 2.09574 2.08574 2.09906 2.09838 1.09264 -3.13186 -0.98368 -1.03180 -3.11397 1.09946 -1.08342 3.13140 0.99151 1.02046 -1.10924 3.10602 1.06786 -1.05533 -3.13457 1.34143 -0.80689 -2.81134 -2.85548 1.27939 -0.72507 -0.76097 -2.90928 1.36945 -1.17574 0.84842 2.98960 0.96377 2.98793 -1.15408 3.08342 -1.17561 0.96557 1.17793 -2.98719 -0.85045 -0.96122 1.15684 -2.98961 -3.08180 -0.96375 1.17300 -1.13590 2.00913 0.97184 -2.16632 3.05046 -0.08770 -3.13871 0.01172 -0.00049 -3.13325 3.13855 0.00143 0.00030 -3.13681 0.00040 3.13893 3.13303 -0.01162 -0.00003 -3.13845 3.13708 -0.00134 -0.00012 3.13844 -3.13864 -0.00009 -0.00007 -3.13863 3.13834 -0.00021 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000013 0.005893 0.001929 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.507965e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 4 7 4 8 5 25 6 15 7 8 16 9 17 18 19 20 21 22 10 11 12 23 13 24 14 26 14 27 28 1.4689 1.4829 1.4677 1.4828 1.4654 0.9933 1.5296 1.1166 1.5437 1.5444 1.1046 1.5241 1.1061 1.1041 1.1002 1.1116 1.112 1.1003 1.4202 1.4181 1.4124 1.095 1.4143 1.0973 1.415 1.0962 1.4133 1.096 1.0959 -DE/DX = -0.0001|-DE/DX = 0.0|-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 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 4 4 5 1 1 1 2 2 6 3 3 3 7 7 8 4 4 4 9 9 17 1 1 1 5 5 19 2 2 2 5 5 21 6 6 10 9 9 12 9 9 13 10 10 14 11 11 14 12 12 13 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 7 8 25 2 6 15 6 15 15 7 8 16 8 16 16 9 17 18 17 18 18 5 19 20 19 20 20 5 21 22 21 22 22 10 11 11 12 23 23 13 24 24 14 26 26 14 27 27 13 28 28 110.4278 110.2905 106.913 110.29 108.6785 108.5536 107.7905 108.6736 112.8503 110.8873 110.9189 105.0427 109.3129 110.3571 110.2679 113.7305 106.9468 106.9086 111.1424 110.3566 107.4557 109.4381 105.5325 109.7736 110.8292 111.0442 110.0744 109.9087 109.6692 105.5158 110.7821 110.7888 110.044 121.0537 120.3191 118.6269 120.5829 118.9902 120.425 120.8878 119.4298 119.6819 120.3509 119.7492 119.8998 120.0465 119.8741 120.0792 119.505 120.2645 120.2303 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 4 4 4 8 8 8 4 4 4 25 25 25 1 1 1 2 2 2 15 15 15 3 3 3 8 8 8 16 16 16 3 3 3 7 7 7 16 16 16 4 4 17 17 18 18 6 6 11 11 6 6 10 10 9 9 23 23 9 9 24 24 10 10 26 26 11 11 27 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 4 4 4 7 7 7 4 4 4 8 8 8 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 2 6 15 5 19 20 1 6 15 5 21 22 7 8 16 9 17 18 9 17 18 9 17 18 1 19 20 1 19 20 1 19 20 2 21 22 2 21 22 2 21 22 10 11 10 11 10 11 12 23 12 23 13 24 13 24 14 26 14 26 14 27 14 27 13 28 13 28 12 28 12 62.6016 -179.4389 -56.3559 -59.1016 -178.4064 63.0067 -62.0853 179.4104 56.7991 58.4777 -63.5416 177.97 61.161 -60.4962 -179.6227 77.0118 -46.0703 -160.9291 -163.4559 73.462 -41.3968 -43.4486 -166.5307 78.6105 -67.3968 48.5853 171.2596 55.1972 171.1793 -66.1464 176.6336 -67.3843 55.29 67.5102 -171.1347 -48.7093 -55.0648 66.2902 -171.2844 -176.5552 -55.2001 67.2252 -65.1366 115.0497 55.6197 -124.1941 174.7323 -5.0815 -179.853 0.6505 -0.0362 -179.5326 179.8426 0.1001 0.0244 -179.7182 0.0229 179.8487 179.5122 -0.6621 0.0009 -179.8197 179.7427 -0.0778 0.0028 179.822 -179.8227 -0.0036 -0.0146 -179.8338 179.8055 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 180.11589999999995 AuxInfo=1/0/N:14,12,13,10,11,6,7,8,9,5,4,3,1,2/E:(2,3)(4,5)(7,8)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,9.3/rA:28OOOCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1s2;s3;s4;s1s5;s2s5;s6;s9;s9;s10;s11;s12s13;s4;s5;s6;s6;s7;s7;s8;s8;s10;s11;s3;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.370424 0.000000 2.908360 2.920431 0.000000 1.428348 1.428623 3.456407 0.000000 2.428265 2.428218 1.427552 2.788687 0.000000 2.382398 2.382493 4.550906 1.519233 4.186033 0.000000 1.428934 2.829171 2.388911 2.355397 1.524484 3.676734 0.000000 2.829245 1.428631 2.405822 2.355083 1.525310 3.676368 2.515583 0.000000 3.073181 3.702114 5.735088 2.507339 5.207241 1.506893 4.340193 4.832492 0.000000 3.297006 4.631183 6.090250 3.322311 5.685968 2.500141 4.557787 5.656234 1.387315 0.000000 4.163144 4.374389 6.754140 3.322694 6.040208 2.500213 5.255078 5.433205 1.387230 2.416027 0.000000 4.506418 5.901738 7.369858 4.546488 6.867175 3.781984 5.625403 6.859182 2.402790 1.394903 2.789843 0.000000 5.173754 5.702335 7.927165 4.546629 7.163102 3.781901 6.203685 6.676342 2.402575 2.789618 1.394840 2.415921 0.000000 5.315638 6.353306 8.196853 5.048487 7.526439 4.281262 6.364009 7.303296 2.774368 2.415887 2.416082 1.394748 1.394922 0.000000 2.075930 2.065602 4.140554 1.098983 3.140376 2.163142 2.607617 2.597948 2.626489 3.531189 3.039535 4.524737 4.152298 4.781116 0.000000 3.375075 3.370365 2.042822 3.754852 1.094870 5.211729 2.170399 2.163347 6.149503 6.606932 6.893813 7.711137 7.958179 8.324744 3.895792 0.000000 2.522451 2.795468 4.402490 2.165869 4.379665 1.098220 3.898209 4.090982 2.142958 2.643383 3.341795 4.009089 4.500198 4.764938 3.063549 5.461973 0.000000 3.315384 2.482497 5.056032 2.161228 4.707585 1.098375 4.480934 3.866556 2.132895 3.337768 2.624835 4.492935 3.991837 4.752197 2.645037 5.708967 1.744929 0.000000 2.041280 3.788702 2.577635 3.284419 2.173217 4.423061 1.094626 3.465822 4.981546 4.916778 6.009201 5.914749 6.849665 6.808454 3.611458 2.576490 4.446059 5.321648 0.000000 2.061562 3.293515 3.344384 2.652168 2.173127 4.016667 1.096136 2.863702 4.409024 4.669478 5.095748 5.550864 5.913793 6.115221 2.428404 2.475867 4.474734 4.788896 1.773502 0.000000 3.297021 2.063056 3.358457 2.655235 2.175414 4.019088 2.867446 1.095967 4.946593 5.853178 5.301570 6.921449 6.461577 7.186942 2.420918 2.469855 4.663731 4.156471 3.890084 2.786706 0.000000 3.785578 2.040613 2.595365 3.283752 2.168673 4.422357 3.461904 1.094604 5.704264 6.582871 6.276653 7.829444 7.573689 8.265164 3.601615 2.561894 4.730575 4.423588 4.293315 3.885086 1.775656 0.000000 2.990349 4.631286 5.601577 3.400766 5.407946 2.717135 4.260060 5.605146 2.159622 1.086291 3.404465 2.147840 3.875865 3.396175 3.858236 6.348376 2.467270 3.682189 4.424697 4.576131 5.971969 6.497690 0.000000 4.522514 4.161014 6.823987 3.399988 6.052545 2.716754 5.507416 5.195163 2.159205 3.404246 1.086255 3.876057 2.148151 3.396578 3.018698 6.869019 3.679890 2.444842 6.390875 5.323812 4.967071 5.931268 4.308582 0.000000 3.250368 3.791199 0.972525 4.099318 1.955203 5.179717 2.546969 3.245964 6.236522 6.401281 7.323477 7.621832 8.411116 8.542636 4.743582 2.264300 4.957278 5.807315 2.312719 3.498936 4.090288 3.493759 5.804001 7.499199 0.000000 5.067102 6.719339 7.868258 5.350564 7.451330 4.652668 6.117411 7.621083 3.388354 2.154117 3.875833 1.085990 3.400046 2.153883 5.390313 8.265431 4.710820 5.438007 6.225348 6.075124 7.734524 8.604415 2.471159 4.962043 8.002343 0.000000 6.096340 6.405905 8.779124 5.350858 7.931362 4.652785 7.041893 7.326635 3.388302 3.875775 2.154170 3.400140 1.086158 2.154124 4.827786 8.671842 5.443121 4.691787 7.744593 6.656239 6.991138 8.187205 4.962019 2.471726 9.302958 4.296942 0.000000 6.309763 7.415765 9.209113 6.098895 8.508870 5.367378 7.292042 8.322807 3.860485 3.400151 3.400312 2.154017 2.154195 1.086117 5.770598 9.263872 5.829964 5.816903 7.679831 6.972646 8.153898 9.301089 4.291471 4.291932 9.513775 2.480728 2.480935 0.000000 1.8787702 0.3349552 0.3108297 -9.95054 -9.94724 -9.90094 -9.89575 -9.89444 -9.89408 -9.89311 -9.88975 -9.88763 -1.00018 -0.94863 -0.93069 -0.78351 -0.73539 -0.69719 -0.67350 -0.64274 -0.63207 -0.58086 -0.54416 -0.53132 -0.52100 -0.47496 -0.46718 -0.46083 -0.45162 -0.42601 -0.42344 -0.40525 -0.39578 -0.38620 -0.37165 -0.36757 -0.36021 -0.34959 -0.32396 -0.31770 -0.29801 -0.29211 -0.29055 -0.28268 -0.27003 -0.22929 -0.22411 -0.21928 -0.21578 -0.20785 -0.02899 -0.02491 0.03866 0.06649 0.07563 0.09336 0.10612 0.10677 0.10991 0.12307 0.13144 0.13509 0.13988 0.14597 0.14982 0.15789 0.16576 0.17220 0.18397 0.18645 0.19201 0.19830 0.21031 0.21656 0.22021 0.23325 0.24604 0.25703 0.27869 0.28654 0.30199 0.30367 0.30987 0.31982 0.33118 0.33498 0.33888 0.34919 0.35276 0.35894 0.36571 0.37641 0.37827 0.38353 0.39235 0.40639 0.41272 0.41797 0.42547 0.43847 0.44827 0.45383 0.47154 0.48889 0.50011 0.51895 0.53498 0.55522 0.57036 0.60250 0.62179 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1.100245 3.482154 5.068328 4.720534 6.366009 5.793872 7.201672 6.959119 3.626300 2.586372 4.497985 5.376867 0.000000 2.133069 3.320419 3.440361 2.703089 2.202490 4.097259 1.111627 2.828066 4.544507 4.463599 5.599270 5.456100 6.421953 6.363421 2.421064 2.518048 4.529652 4.805665 1.812695 0.000000 3.315985 2.131988 3.439347 2.702882 2.200151 4.089869 2.825834 1.112031 5.071661 5.703525 5.807634 6.861595 6.951298 7.420559 2.425798 2.512968 4.664695 4.179563 3.859661 2.681865 0.000000 3.832511 2.069335 2.667573 3.341055 2.191365 4.490586 3.481814 1.100255 5.816569 6.527399 6.656419 7.841216 7.951863 8.479631 3.629226 2.584140 4.712169 4.447936 4.332616 3.861827 1.812698 0.000000 2.530940 4.428853 5.348500 3.079010 4.987128 2.759118 3.734977 5.267616 2.173325 1.095019 3.430709 2.181819 3.919745 3.446908 3.435366 5.882334 2.774219 3.822433 3.879998 3.984720 5.531389 6.228933 0.000000 4.918350 4.586069 7.284778 3.815876 6.655027 2.750318 6.087915 5.813044 2.178128 3.436163 1.097280 3.915611 2.177430 3.441179 3.730514 7.582332 3.556665 2.366432 6.898940 6.027309 5.735392 6.479831 4.337436 0.000000 2.608205 2.615909 0.993347 3.135091 1.995235 3.970566 2.640572 2.636403 5.226170 5.471476 6.476194 6.847480 7.677574 7.841448 4.004631 2.869591 3.571703 4.462580 2.894315 3.682027 3.678376 2.888297 4.788413 6.661111 0.000000 4.892577 6.682280 7.781876 5.240493 7.264264 4.737805 5.867317 7.489996 3.450219 2.175524 3.914504 1.096171 3.437418 2.179509 5.219945 8.042707 4.951872 5.598527 5.925911 5.781296 7.519433 8.509632 2.510878 5.011771 7.283246 0.000000 6.457482 6.781557 9.217457 5.700159 8.491530 4.730254 7.582143 7.876177 3.453137 3.920777 2.178477 3.438777 1.096037 2.179777 5.412079 9.352665 5.429193 4.721009 8.223877 7.335307 7.662168 8.687534 5.015757 2.503589 8.628380 4.346276 0.000000 6.455950 7.612729 9.427625 6.249752 8.746631 5.469939 7.502582 8.564827 3.945874 3.446270 3.443819 2.183224 2.181306 1.095927 6.005210 9.551729 5.960012 5.939540 7.842404 7.242947 8.407797 9.533180 4.353560 4.347407 8.885538 2.513783 2.514398 0.000000 1.8831260 0.3209382 0.2934936 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. 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= 5803 LenP2D= 19653. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.05D-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 -652.124912843711 -652.185766909885 -0.060854066173 -652.345786027057 -0.160019117173 -652.356122569533 -0.010336542476 -652.360041678847 -0.003919109314 -652.360134602872 -0.000092924025 -652.360158841287 -0.000024238416 -652.360160808246 -0.000001966959 -652.360032076667 0.000128731579 -652.360032351694 -0.000000275027 -652.360032352522 -0.000000000828 -652.360032420164 -0.000000067642 -652.360032422674 -0.000000002510 -652.360032422901 -0.000000000226 -652.360032422954 -0.000000000053 -652.360032422960 -0.000000000006 -652.360032423 16 6.502197464876e+02 -3.321154476827e+03 1.120190418839e+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= 402653184 MDV= 301777585 LenX= 301777585 LenY= 301748920 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. -4.24884261e-01 4.76725891e-01 1.37855360e+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 8 8 8 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 0.012495349 0.015525647 -0.015212365 0.002907891 -0.015244650 -0.020057321 -0.012438817 -0.013375007 -0.026932941 0.015344750 -0.008192628 -0.014091741 -0.002289050 0.003085528 0.010741820 0.006631065 -0.004132450 -0.008291728 -0.003333658 0.001805763 0.016128945 -0.013299605 0.001127709 0.002110180 -0.025706348 -0.006138959 -0.013159489 0.005062573 0.015406807 -0.002781498 0.007804388 -0.009726802 0.008585873 0.003777224 0.011665455 -0.001523813 0.007243232 -0.008495434 0.007235709 0.012341547 0.003526430 0.005257548 0.001997594 -0.001815406 0.014238341 -0.002845352 -0.001788004 0.015616532 -0.006802279 0.004317943 -0.000490968 -0.005154534 -0.005163607 0.003469747 -0.000761168 0.005748593 -0.001120317 0.001765814 -0.001595704 0.012910504 0.000225476 -0.000005805 0.012855329 -0.003681886 -0.000961028 -0.002633977 -0.005545922 0.001855647 -0.002900191 -0.003678073 -0.006302696 -0.000710033 -0.005201669 0.015168975 -0.003948621 0.002637732 0.006414707 -0.000961403 0.004254623 -0.004422627 0.003304995 0.006249105 0.001711600 0.002360884 0.026932941 0.009093776 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -652.384444651467 -652.384631223806 -0.000186572339 -652.384631718068 -0.000000494262 -652.384654226339 -0.000022508271 -652.384653303109 0.000000923231 -652.384654695948 -0.000001392840 -652.384654682590 0.000000013358 -652.384654702062 -0.000000019472 -652.384654702184 -0.000000000121 -652.384654702207 -0.000000000023 -652.384654702213 -0.000000000005 -652.384654702 11 6.491981824029e+02 -3.289656768475e+03 1.104902191331e+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= 402653184 MDV= 301777585 LenX= 301777585 LenY= 301748920 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.781736 -18.780355 -18.759285 -10.004420 -9.964299 -9.956631 -9.956276 -9.915280 -9.905797 -9.905076 -9.904173 -9.903855 -9.903652 -9.898512 -0.985209 -0.928266 -0.918813 -0.776639 -0.732619 -0.696859 -0.670926 -0.645742 -0.627339 -0.579677 -0.543036 -0.531476 -0.523186 -0.472534 -0.463961 -0.456020 -0.441118 -0.421005 -0.415575 -0.404027 -0.400593 -0.392786 -0.370621 -0.364706 -0.358551 -0.353926 -0.334916 -0.320051 -0.308748 -0.297780 -0.293734 -0.283079 -0.275687 -0.245570 -0.238415 -0.223606 -0.218395 -0.209479 -0.036748 -0.035421 0.034201 0.041878 0.072338 0.088520 0.093986 0.099371 0.101057 0.106608 0.120263 0.124611 0.132275 0.135162 0.140036 0.140837 0.153701 0.161744 0.167133 0.175293 0.179233 0.192411 0.195552 0.203975 0.212087 0.217581 0.230552 0.245001 0.270400 0.277813 0.282467 0.295547 0.299168 0.306664 0.312912 0.323074 0.325910 0.331782 0.341925 0.352272 0.355373 0.365213 0.369566 0.372921 0.386043 0.398243 0.400881 0.406608 0.417758 0.420645 0.433134 0.446524 0.454061 0.468946 0.494171 0.498600 0.515443 0.529568 0.565174 0.579668 0.614943 0.632436 0.640828 0.654559 0.664591 0.705489 0.732553 0.762980 0.805184 0.822072 0.852729 0.862308 0.872302 0.894371 0.908145 0.916688 0.933085 0.944310 0.960374 0.971776 0.975976 1.011070 1.026660 1.034351 1.058788 1.070396 1.094059 1.107794 1.131101 1.148799 1.152886 1.180325 1.190901 1.233425 1.286036 1.328182 1.344766 1.446282 1.496292 1.629180 1.709390 1.846087 22.312412 22.422787 22.497664 22.544408 22.553194 22.557456 22.621929 22.637993 22.671555 22.683256 22.779322 41.484570 41.518413 41.556186 29.117252 29.117167 29.118489 15.960944 15.959654 15.957851 15.957880 15.956061 15.954871 15.955975 15.956029 15.955250 15.956069 15.954649 2.284020 2.557441 2.688499 1.481892 1.580977 1.647691 1.604995 1.714933 1.662178 1.663692 1.436984 1.584039 1.420996 1.367301 1.169965 1.520423 1.371327 1.277867 1.220385 1.376705 1.388825 1.606651 1.219642 1.376131 1.304337 1.399848 1.354421 1.467828 1.551845 1.558351 1.482350 2.065770 2.080765 2.392113 2.131963 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57.406269 57.377320 57.400390 57.386910 57.393507 57.381668 105.852773 105.843296 105.845412 6.491981824029D+02 PT2700.600S 2017-06-13T10:23:58.000+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 O O O 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 -0.203252 -0.205570 -0.407404 0.037364 -0.084797 -0.617994 -0.367619 -0.347698 0.468348 -0.398062 -0.426826 -0.235344 -0.235147 -0.248178 0.213849 0.199783 0.245700 0.225563 0.230998 0.190423 0.183706 0.255321 0.255457 0.243981 0.339560 0.228895 0.228168 0.230776 0.00000 -9.95663 -9.95628 -9.91528 -9.90580 -9.90508 -9.90417 -9.90385 -9.90365 -9.89851 -0.98521 -0.92827 -0.91881 -0.77664 -0.73262 -0.69686 -0.67093 -0.64574 -0.62734 -0.57968 -0.54304 -0.53148 -0.52319 -0.47253 -0.46396 -0.45602 -0.44112 -0.42101 -0.41558 -0.40403 -0.40059 -0.39279 -0.37062 -0.36471 -0.35855 -0.35393 -0.33492 -0.32005 -0.30875 -0.29778 -0.29373 -0.28308 -0.27569 -0.24557 -0.23841 -0.22361 -0.21839 -0.20948 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0.51192 0.30066 0.51323 0.22754 0.51291 0.22051 0.51669 0.25078 0.48054 0.16289 0.51626 0.25954 0.51630 0.25889 0.51605 0.25649 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 O O O 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 -0.251087 -0.244701 -0.432928 0.030188 -0.073562 -0.602056 -0.354044 -0.358998 0.463970 -0.378637 -0.443006 -0.224760 -0.220424 -0.245731 0.216217 0.224665 0.239718 0.228382 0.257268 0.190736 0.187414 0.259229 0.266575 0.232531 0.356566 0.224208 0.224810 0.227456 0.00000 2.63604119e-01 -1.92582267e-01 1.02535477e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6700 -0.4895 2.6062 2.7351 -86.3216 -80.2745 -81.4516 1.8765 -6.8173 0.8471 -3.6390 2.4081 1.2310 1.8765 -6.8173 0.8471 91.3031 -1.5039 -14.0935 21.7216 -21.4675 46.7797 -16.1986 -0.8707 1.5704 -2.3995 -4106.4239 -598.4132 -255.3727 166.2363 -50.9087 37.6173 -20.4197 21.2169 -31.0743 -737.9582 -714.9390 -155.7210 14.4587 -4.7720 8.1912 0 -652.3846547 5.383E-9 3.007E-5 -2.7055313,1.7903344,0.9151969,1.3951332,-5.0685288,0.6298202 C01 [X(C11H14O3)] 0.2636041 -0.1925823 1.0253548 @ 0.000055834 -0.000081131 -0.000019188 -0.000024234 -0.000029379 -0.000022140 0.000019156 0.000016885 -0.000066553 0.000016757 0.000118280 -0.000035546 0.000054994 -0.000045540 0.000064793 -0.000024039 0.000005314 0.000064842 -0.000075297 -0.000002698 0.000028625 -0.000005793 0.000053249 -0.000002523 0.000005940 0.000062086 -0.000014139 -0.000041924 -0.000045434 -0.000019762 0.000023357 -0.000026095 -0.000002637 0.000053196 -0.000014869 0.000023386 -0.000024542 -0.000035137 -0.000005322 -0.000013850 0.000038475 -0.000007941 0.000003929 -0.000007635 0.000000774 -0.000005921 0.000007957 -0.000007877 0.000003389 -0.000010616 -0.000011830 0.000002932 -0.000004345 -0.000011204 0.000009329 -0.000000569 0.000011375 0.000014116 0.000009195 -0.000000240 -0.000008295 -0.000010821 -0.000010428 -0.000011159 0.000002524 0.000006304 0.000003106 0.000007600 0.000015290 -0.000007230 0.000000614 0.000003443 -0.000023893 0.000007120 0.000017123 -0.000004362 -0.000002022 0.000001564 0.000001230 -0.000000368 0.000002983 0.000003273 -0.000012640 -0.000003174 180.11589999999995 AuxInfo=1/0/N:14,12,13,10,11,6,7,8,9,5,4,3,1,2/E:(2,3)(4,5)(7,8)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,9.3/rA:28OOOCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1s2;s3;s4;s1s5;s2s5;s6;s9;s9;s10;s11;s12s13;s4;s5;s6;s6;s7;s7;s8;s8;s10;s11;s3;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000078476 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H14O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 180.11589999999995 0 1 AuxInfo=1/0/N:14,12,13,10,11,6,7,8,9,5,4,3,1,2/E:(2,3)(4,5)(7,8)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,9.3/rA:28OOOCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1s2;s3;s4;s1s5;s2s5;s6;s9;s9;s10;s11;s12s13;s4;s5;s6;s6;s7;s7;s8;s8;s10;s11;s3;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4038.inp" -scrdir="/scratch/" chk=000078476-Freq.chk nprocshared=4 mem=3GB #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 000078476 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 16 16 16 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 15.9949146 15.9949146 15.9949146 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 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 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| 0.000226 0.000050 0.071951 0.021147 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.269617e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 883.1717302656 168 392 168 52 52 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 180.11589999999995 AuxInfo=1/0/N:14,12,13,10,11,6,7,8,9,5,4,3,1,2/E:(2,3)(4,5)(7,8)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,9.3/rA:28OOOCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1s2;s3;s4;s1s5;s2s5;s6;s9;s9;s10;s11;s12s13;s4;s5;s6;s6;s7;s7;s8;s8;s10;s11;s3;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.409836 0.000000 2.984902 2.995914 0.000000 1.468924 1.467748 3.573220 0.000000 2.470905 2.478648 1.465364 2.872703 0.000000 2.436522 2.421971 4.662277 1.529619 4.271007 0.000000 1.482882 2.879747 2.478535 2.424295 1.543659 3.767000 0.000000 2.871444 1.482815 2.479654 2.421257 1.544438 3.755782 2.518954 0.000000 3.136919 3.788631 5.863027 2.557147 5.329870 1.524100 4.454956 4.957070 0.000000 3.139175 4.598310 6.056514 3.202847 5.564379 2.563749 4.383469 5.569727 1.420167 0.000000 4.451066 4.677418 7.097181 3.614574 6.465597 2.552665 5.670009 5.859763 1.418115 2.440844 0.000000 4.440206 5.933850 7.393004 4.512164 6.829309 3.861842 5.542727 6.851401 2.460243 1.412391 2.818343 0.000000 5.451132 5.998569 8.270534 4.816814 7.585008 3.858292 6.610874 7.092304 2.463843 2.824758 1.414301 2.443258 0.000000 5.450815 6.535741 8.403393 5.186495 7.746956 4.374018 6.560369 7.528263 2.849950 2.452924 2.449343 1.415017 1.413295 0.000000 2.109124 2.109650 4.240585 1.116625 3.200208 2.216553 2.627858 2.629689 2.749490 3.373603 3.536961 4.476771 4.604605 5.001447 0.000000 3.432542 3.437481 2.051245 3.858835 1.104591 5.315721 2.188451 2.188000 6.302721 6.475768 7.396923 7.670317 8.465691 8.590439 3.980863 0.000000 2.531174 2.742835 4.416268 2.132983 4.377455 1.106132 3.945944 4.087588 2.182325 2.859978 3.308552 4.201863 4.522819 4.884634 3.085493 5.474451 0.000000 3.349420 2.477980 5.146659 2.130973 4.754100 1.104063 4.530336 3.899891 2.170837 3.468896 2.632742 4.629751 4.044551 4.864600 2.638863 5.769585 1.781894 0.000000 2.069609 3.841737 2.666027 3.343798 2.191180 4.505206 1.100246 3.482154 5.068329 4.720535 6.366009 5.793873 7.201673 6.959120 3.626300 2.586372 4.497985 5.376867 0.000000 2.133069 3.320420 3.440362 2.703089 2.202491 4.097259 1.111627 2.828067 4.544507 4.463599 5.599270 5.456099 6.421953 6.363421 2.421064 2.518048 4.529652 4.805665 1.812695 0.000000 3.315985 2.131989 3.439347 2.702882 2.200151 4.089869 2.825834 1.112031 5.071662 5.703525 5.807634 6.861596 6.951299 7.420559 2.425799 2.512968 4.664696 4.179563 3.859662 2.681866 0.000000 3.832511 2.069336 2.667573 3.341055 2.191366 4.490586 3.481814 1.100255 5.816569 6.527399 6.656419 7.841216 7.951864 8.479631 3.629226 2.584141 4.712169 4.447936 4.332617 3.861828 1.812698 0.000000 2.530941 4.428853 5.348501 3.079010 4.987128 2.759118 3.734977 5.267616 2.173325 1.095019 3.430710 2.181819 3.919745 3.446908 3.435366 5.882334 2.774219 3.822433 3.879998 3.984719 5.531390 6.228933 0.000000 4.918351 4.586069 7.284778 3.815877 6.655028 2.750319 6.087915 5.813045 2.178129 3.436164 1.097280 3.915611 2.177431 3.441179 3.730515 7.582332 3.556665 2.366433 6.898941 6.027309 5.735393 6.479832 4.337437 0.000000 2.608205 2.615910 0.993348 3.135091 1.995236 3.970566 2.640573 2.636403 5.226169 5.471476 6.476193 6.847480 7.677574 7.841448 4.004631 2.869591 3.571703 4.462579 2.894315 3.682027 3.678377 2.888298 4.788413 6.661111 0.000000 4.892577 6.682280 7.781877 5.240493 7.264264 4.737804 5.867317 7.489996 3.450219 2.175525 3.914504 1.096171 3.437418 2.179510 5.219946 8.042706 4.951871 5.598528 5.925911 5.781296 7.519433 8.509632 2.510878 5.011772 7.283246 0.000000 6.457482 6.781557 9.217457 5.700160 8.491531 4.730254 7.582143 7.876178 3.453137 3.920777 2.178478 3.438777 1.096037 2.179777 5.412079 9.352665 5.429193 4.721010 8.223878 7.335307 7.662169 8.687534 5.015757 2.503589 8.628380 4.346276 0.000000 6.455950 7.612729 9.427625 6.249752 8.746631 5.469939 7.502581 8.564827 3.945874 3.446269 3.443819 2.183224 2.181306 1.095927 6.005210 9.551728 5.960011 5.939540 7.842404 7.242947 8.407797 9.533180 4.353560 4.347407 8.885537 2.513782 2.514398 0.000000 C11H14O3 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 0 180.11589999999995 AuxInfo=1/0/N:14,12,13,10,11,6,7,8,9,5,4,3,1,2/E:(2,3)(4,5)(7,8)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,9.3/rA:28OOOCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1s2;s3;s4;s1s5;s2s5;s6;s9;s9;s10;s11;s12s13;s4;s5;s6;s6;s7;s7;s8;s8;s10;s11;s3;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8831261 0.3209382 0.2934936 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= 5803 LenP2D= 19653. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.05D-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= 164 164 164 164 165 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -652.177961823509 -652.231929878189 -0.053968054679 -652.368905854883 -0.136975976694 -652.380836249036 -0.011930394153 -652.384568626950 -0.003732377914 -652.384678642119 -0.000110015169 -652.384697592499 -0.000018950380 -652.384700286380 -0.000002693881 -652.384622894189 0.000077392192 -652.384622984589 -0.000000090401 -652.384623055865 -0.000000071276 -652.384623095106 -0.000000039240 -652.384623099665 -0.000000004560 -652.384623099814 -0.000000000148 -652.384623099823 -0.000000000010 -652.384623100 15 6.491983859487e+02 -3.289657023731e+03 1.104902284416e+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= 402653184 MDV= 301777305 LenX= 301777305 LenY= 301748640 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= 402652732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103191923. 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= 6.93D-15 1.15D-09 XBig12= 2.06D+02 7.69D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.93D-15 1.15D-09 XBig12= 4.67D+01 1.53D+00. 84 vectors produced by pass 2 Test12= 6.93D-15 1.15D-09 XBig12= 2.49D-01 5.28D-02. 84 vectors produced by pass 3 Test12= 6.93D-15 1.15D-09 XBig12= 4.09D-05 8.06D-04. 54 vectors produced by pass 4 Test12= 6.93D-15 1.15D-09 XBig12= 1.07D-08 1.31D-05. 3 vectors produced by pass 5 Test12= 6.93D-15 1.15D-09 XBig12= 9.20D-13 1.10D-07. 1 vectors produced by pass 6 Test12= 6.93D-15 1.15D-09 XBig12= 3.71D-16 2.61D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 394 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 159.598 1.806 121.855 9.679 -1.425 83.657 246.786 2.461 235.861 29.984 -6.213 143.570 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1175.500S 2017-06-13T10:28:59.000+02:00 -18.78174 -18.78035 -18.75928 -10.00442 -9.96430 -9.95663 -9.95628 -9.91527 -9.90579 -9.90507 -9.90417 -9.90385 -9.90365 -9.89850 -0.98521 -0.92827 -0.91882 -0.77663 -0.73262 -0.69686 -0.67092 -0.64574 -0.62734 -0.57968 -0.54303 -0.53148 -0.52318 -0.47253 -0.46396 -0.45602 -0.44112 -0.42101 -0.41558 -0.40402 -0.40059 -0.39279 -0.37062 -0.36471 -0.35855 -0.35393 -0.33491 -0.32005 -0.30874 -0.29778 -0.29373 -0.28308 -0.27569 -0.24557 -0.23842 -0.22361 -0.21839 -0.20948 -0.03675 -0.03542 0.03420 0.04188 0.07234 0.08852 0.09398 0.09937 0.10106 0.10662 0.12026 0.12460 0.13228 0.13516 0.14004 0.14083 0.15370 0.16174 0.16713 0.17530 0.17923 0.19241 0.19556 0.20397 0.21209 0.21758 0.23055 0.24501 0.27041 0.27786 0.28247 0.29557 0.29918 0.30664 0.31292 0.32307 0.32591 0.33178 0.34190 0.35226 0.35538 0.36519 0.36957 0.37292 0.38605 0.39829 0.40090 0.40666 0.41776 0.42065 0.43312 0.44652 0.45407 0.46894 0.49417 0.49861 0.51544 0.52958 0.56518 0.57968 0.61490 0.63241 0.64082 0.65456 0.66455 0.70549 0.73256 0.76296 0.80519 0.82206 0.85272 0.86231 0.87230 0.89437 0.90814 0.91669 0.93310 0.94431 0.96036 0.97179 0.97598 1.01105 1.02667 1.03435 1.05878 1.07039 1.09407 1.10779 1.13110 1.14881 1.15288 1.18033 1.19089 1.23342 1.28605 1.32818 1.34477 1.44627 1.49629 1.62918 1.70938 1.84608 22.31242 22.42279 22.49767 22.54441 22.55320 22.55746 22.62193 22.63800 22.67156 22.68326 22.77933 41.48457 41.51841 41.55618 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 O O O 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 -0.251073 -0.244626 -0.432936 0.030106 -0.073442 -0.601959 -0.354073 -0.359113 0.464151 -0.378741 -0.443103 -0.224727 -0.220453 -0.245729 0.216145 0.224679 0.239695 0.228382 0.257251 0.190726 0.187436 0.259233 0.266585 0.232551 0.356569 0.224187 0.224827 0.227453 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O C C C C C C C C C C C -0.251073 -0.244626 -0.076366 0.246252 0.151236 -0.133883 0.093905 0.087556 0.464151 -0.112155 -0.210553 -0.000540 0.004374 -0.018276 0.00000 2.65075453e-01 -5.12281107e-02 1.04176721e+00 1.59598435e+02 1.80593019e+00 1.21855301e+02 9.67945463e+00 -1.42467815e+00 8.36567632e+01 -14.9344 -11.3666 -5.7079 -0.0005 -0.0004 -0.0003 19.8485 39.2425 66.7668 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 19.5511 39.0134 66.7579 105.2375 175.8911 195.6020 237.4027 267.2954 303.7803 370.9599 376.5059 405.7306 413.1055 448.5903 498.0792 529.3757 545.3597 590.6509 617.9755 706.2417 754.0769 765.9701 779.8589 788.2627 825.0307 856.9375 880.6555 901.9953 921.2971 932.3939 942.7896 968.1359 979.4450 990.6854 995.9722 1009.4093 1028.6034 1075.3531 1084.1562 1098.0163 1115.0732 1171.5139 1186.2506 1190.1176 1198.5674 1213.2114 1220.9902 1281.1303 1283.5392 1299.3663 1318.2918 1332.0849 1352.3242 1361.0887 1363.6115 1373.6515 1382.3730 1439.1056 1440.0927 1449.2840 1453.1903 1484.7069 1592.4900 1615.1179 2911.9653 2950.9182 2962.1364 3009.5993 3051.9946 3076.6951 3105.5474 3108.2356 3115.7127 3124.9142 3138.4595 3152.6144 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