Gaussian 09 GINC-KIMIK2073 CBGUSER 000190355 EM64L-G09RevD.01 23-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 386.32282199999986 0 1 AuxInfo=1/0/N:17,18,19,20,21,15,14,16,11,12,13,7,8,9,10,5,6,3,4,1,2/E:(2,3,4,5)(6,7)(10,11)(12,13,14,15)(16,17)(18,19)(20,21)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,16.4,17.4,18.1,19.1/rA:39SSS1S1P4P4OOOOC3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s1s3;s2s4;s5;s5;s6;s6;;s1;s2;s11s13;s11s12;s12s13;s11;s7;s8;s9;s10;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30353.inp" -scrdir="/scratch/" chk=000190355.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000190355 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 32 32 32 32 31 31 16 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 1 1 1 1 31.9720718 31.9720718 31.9720718 31.9720718 30.9737634 30.9737634 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 0 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 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 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 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 4 5 5 6 6 7 8 9 10 11 11 11 12 12 13 13 14 15 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 5 12 6 13 5 6 7 8 9 10 18 19 20 21 14 15 17 15 16 14 16 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 2.0892 1.7767 2.0769 1.7768 1.9059 1.9066 1.6522 1.6579 1.6577 1.6638 1.4499 1.4472 1.4482 1.4458 1.4067 1.4064 1.4921 1.3932 1.3957 1.3933 1.3956 1.0939 1.0927 1.0919 1.099 1.1011 1.0993 1.0964 1.0981 1.1003 1.095 1.0973 1.1063 1.0961 1.102 1.0977 1.0984 1.1004 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 5 6 1 1 1 3 3 7 2 2 2 4 4 9 5 5 6 6 14 14 15 1 1 15 2 2 14 11 11 13 11 11 12 12 12 13 11 11 11 25 25 26 7 7 7 28 28 29 8 8 8 31 31 32 9 9 9 34 34 35 10 10 10 37 37 38 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 12 13 3 7 8 7 8 8 4 9 10 9 10 10 18 19 20 21 15 17 17 15 16 16 14 16 16 13 22 22 12 23 23 13 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 100.493 102.2268 117.4655 96.9953 104.734 118.9052 116.6067 98.7783 119.1773 98.0479 100.7186 117.4312 116.1869 102.0389 115.9901 116.9545 115.9201 117.366 119.5595 120.0739 120.3659 119.5727 118.0747 122.3332 120.792 116.8424 122.3112 119.2584 120.0121 120.7182 119.2459 120.2159 120.5307 117.2896 121.4201 121.2855 112.5479 110.8142 112.1526 107.0561 106.8079 107.1459 110.8838 111.6103 101.8656 112.0165 110.1392 109.8721 113.6637 109.3401 101.7434 111.1953 109.4924 111.0545 111.359 101.9586 111.1738 109.3878 112.2903 110.1848 111.456 101.7768 111.7018 109.9979 111.2896 110.2357 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 5 5 13 13 13 6 6 1 3 8 1 3 7 2 4 10 2 4 9 5 5 5 5 5 5 6 6 6 6 6 6 15 15 17 17 14 14 17 17 14 14 14 15 15 15 1 1 16 16 1 1 15 15 2 2 16 16 2 2 14 14 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 5 5 5 12 12 6 6 6 13 13 7 7 7 8 8 8 9 9 9 10 10 10 18 18 18 19 19 19 20 20 20 21 21 21 14 14 14 14 15 15 15 15 17 17 17 17 17 17 15 15 15 15 16 16 16 16 14 14 14 14 16 16 16 16 3 7 8 15 16 4 9 10 14 16 18 18 18 19 19 19 20 20 20 21 21 21 28 29 30 31 32 33 34 35 36 37 38 39 13 22 13 22 12 23 12 23 25 26 27 25 26 27 11 23 11 23 13 24 13 24 11 22 11 22 12 24 12 24 -160.2065 72.0137 -29.0121 -89.5625 92.0062 174.7258 47.004 -56.9507 71.4508 -111.1697 175.8345 49.0684 -78.0112 -90.2619 41.4289 170.0648 -174.3431 56.7451 -71.5039 -139.621 -9.3795 119.656 65.2943 -60.3469 -177.53 41.0178 -83.8825 158.6114 60.3744 176.9371 -65.6577 62.3568 179.5693 -62.8337 0.3379 -178.4468 -179.3763 1.839 -0.3959 178.6148 179.3174 -1.6719 -156.7843 83.3749 -36.3143 23.5038 -96.337 143.9738 -178.3171 2.6754 0.0448 -178.9627 178.7391 -2.0515 0.3538 179.5631 177.3087 -3.9153 0.0754 178.8513 -177.7512 3.0383 -0.4148 -179.6253 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 179 234 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 39 39 39 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= 17391 NPrTT= 81492 LenC2= 14344 LenP2D= 40970. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 7.36D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00064 0.00113 0.00254 0.00304 0.00453 0.00879 0.01024 0.01120 0.01283 0.01445 0.01567 0.01753 0.02019 0.02037 0.02046 0.02053 0.02097 0.02175 0.02210 0.02672 0.05038 0.06789 0.07194 0.07291 0.07806 0.10046 0.10079 0.10146 0.10347 0.10656 0.10715 0.10800 0.11119 0.11274 0.11879 0.12847 0.13168 0.14689 0.15502 0.15835 0.15920 0.15950 0.15966 0.15995 0.16000 0.16004 0.16013 0.16020 0.16022 0.16042 0.16066 0.16107 0.16228 0.16463 0.16576 0.16662 0.16967 0.18229 0.18943 0.20431 0.21045 0.21937 0.22282 0.23523 0.23555 0.23921 0.24761 0.25018 0.25227 0.25796 0.26253 0.27579 0.28087 0.29031 0.33187 0.33304 0.33467 0.33593 0.33647 0.33681 0.33773 0.33816 0.33860 0.33917 0.33964 0.33997 0.34040 0.34125 0.34234 0.34257 0.34374 0.34506 0.34620 0.36590 0.37855 0.38539 0.38898 0.39580 0.40045 0.41475 0.41900 0.42035 0.42448 0.43020 0.44745 0.45180 0.46514 0.46934 0.48051 0.48704 0.68067 RFO step: Lambda=-3.71418689D-08. 1 2 3 0.00140762 0.00000187 0.00000000 0.00000113 0.00000003 0.00000003 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 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 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 4.37054 3.47929 4.38412 3.47765 3.90230 3.89872 3.27626 3.30088 3.25788 3.31151 2.80291 2.80464 2.81474 2.79129 2.68232 2.67806 2.86912 2.67354 2.66736 2.67017 2.67046 2.06979 2.06883 2.06452 2.08493 2.09194 2.08649 2.08678 2.08821 2.07854 2.08990 2.08576 2.07840 2.08146 2.08084 2.08792 2.08919 2.07945 2.08840 1.77366 1.73271 2.01501 1.76654 1.82932 2.07073 2.03508 1.69965 2.01719 1.72373 1.82792 2.10808 2.01715 1.71911 2.05798 2.04196 2.11277 2.05913 2.06861 2.10538 2.10915 2.08739 2.08309 2.11164 2.10100 2.07238 2.10960 2.10468 2.09389 2.08457 2.10278 2.09930 2.08106 2.06899 2.11354 2.10055 1.94468 1.93709 1.94402 1.87520 1.88679 1.87291 1.93000 1.93212 1.82101 1.92248 1.92758 1.92864 1.93680 1.92203 1.82642 1.91782 1.91251 1.94683 1.92693 1.80107 1.91905 1.93330 1.93256 1.94710 1.92910 1.82870 1.93490 1.92392 1.91682 1.92900 -3.06413 0.95949 -0.80037 -1.59485 1.59593 2.97775 0.70216 -1.06502 1.53800 -1.62587 2.80227 0.57855 -1.61746 -1.35046 0.90134 3.12252 -2.55878 1.50977 -0.70086 -1.59492 0.64552 2.91759 1.22341 -0.91222 -2.98716 0.83570 -1.29175 2.89702 0.83933 2.90603 -1.29809 1.21538 -2.99556 -0.91434 0.00403 -3.12694 -3.12845 0.02376 -0.01176 3.11982 3.12071 -0.03090 -2.74078 1.45338 -0.63232 0.41013 -1.67889 2.51859 -3.07894 0.07256 0.01264 -3.11905 3.08632 -0.07055 -0.00537 3.12094 3.12190 -0.03026 0.00306 3.13409 -3.12163 0.03512 -0.00243 -3.12886 0.00002 -0.00001 0.00002 0.00001 -0.00002 -0.00004 -0.00001 -0.00002 0.00001 -0.00002 -0.00006 -0.00004 -0.00002 -0.00004 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -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 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00054 0.00011 0.00031 -0.00003 0.00004 0.00009 0.00001 -0.00007 0.00007 0.00004 0.00004 -0.00006 0.00007 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00002 0.00010 -0.00006 0.00016 0.00000 0.00003 -0.00009 -0.00008 -0.00002 0.00016 -0.00018 0.00005 -0.00015 0.00005 0.00004 0.00005 0.00013 -0.00009 -0.00004 0.00000 0.00001 -0.00001 -0.00007 0.00000 0.00006 -0.00005 0.00003 0.00002 -0.00001 0.00003 -0.00003 -0.00003 0.00003 0.00000 -0.00005 0.00006 -0.00001 0.00001 -0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00008 0.00002 0.00000 -0.00001 0.00004 0.00002 -0.00006 0.00005 0.00001 0.00004 0.00001 -0.00006 -0.00001 -0.00005 -0.00003 0.00011 -0.00002 0.00000 0.00005 -0.00005 -0.00003 -0.00002 -0.00002 0.00007 -0.00070 -0.00069 -0.00067 0.00005 0.00019 -0.00046 -0.00024 -0.00024 0.00048 0.00041 -0.00027 -0.00043 -0.00025 -0.00034 -0.00016 -0.00034 -0.00002 0.00001 0.00001 -0.00056 -0.00027 -0.00039 0.00072 0.00077 0.00074 0.00207 0.00202 0.00206 -0.00001 0.00008 0.00004 -0.00092 -0.00095 -0.00091 0.00001 0.00012 0.00003 0.00014 0.00000 -0.00001 -0.00001 -0.00003 0.00016 0.00018 0.00020 0.00018 0.00019 0.00021 0.00015 0.00016 0.00001 0.00002 -0.00017 -0.00026 -0.00003 -0.00012 -0.00011 -0.00022 -0.00004 -0.00015 0.00012 0.00020 0.00005 0.00013 0.00018 -0.00005 0.00016 0.00000 -0.00001 -0.00006 0.00001 -0.00005 -0.00001 -0.00003 -0.00014 -0.00005 -0.00004 -0.00006 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 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 0.00001 0.00000 0.00001 0.00000 0.00000 0.00006 -0.00008 -0.00007 0.00014 -0.00002 -0.00005 0.00005 -0.00004 0.00001 -0.00001 -0.00011 -0.00002 0.00003 0.00010 0.00010 -0.00002 0.00006 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00004 0.00006 0.00004 -0.00007 -0.00003 -0.00003 0.00005 0.00001 0.00001 -0.00001 0.00000 -0.00007 0.00002 0.00003 0.00000 -0.00003 0.00000 -0.00002 0.00006 0.00001 0.00003 -0.00003 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0.00015 0.00011 -0.00003 -0.00006 0.00000 0.00000 0.00000 -0.00006 0.00000 0.00005 -0.00004 0.00001 0.00003 -0.00001 0.00004 -0.00003 -0.00003 0.00004 -0.00001 -0.00004 0.00007 -0.00003 0.00001 -0.00003 0.00001 0.00000 0.00001 0.00000 -0.00004 0.00008 0.00004 -0.00007 0.00001 -0.00001 -0.00002 0.00006 0.00002 0.00004 0.00002 -0.00012 0.00001 -0.00001 -0.00003 0.00008 -0.00002 -0.00002 0.00011 -0.00004 0.00000 -0.00006 -0.00005 0.00004 -0.00063 -0.00062 -0.00060 0.00006 0.00026 -0.00041 -0.00016 -0.00024 0.00044 0.00042 -0.00261 -0.00276 -0.00258 -0.00004 0.00006 -0.00018 0.00047 0.00051 0.00039 -0.00059 -0.00036 -0.00043 0.00148 0.00154 0.00149 0.00241 0.00233 0.00244 -0.00009 0.00001 -0.00004 -0.00171 -0.00174 -0.00172 0.00000 0.00009 0.00001 0.00010 0.00004 0.00000 0.00004 -0.00001 0.00043 0.00044 0.00046 0.00043 0.00045 0.00046 0.00018 0.00023 -0.00002 0.00002 -0.00025 -0.00035 -0.00004 -0.00014 -0.00009 -0.00017 -0.00007 -0.00015 0.00011 0.00020 0.00009 0.00018 4.37018 3.47936 4.38459 3.47763 3.90232 3.89874 3.27628 3.30076 3.25793 3.31152 2.80281 2.80453 2.81477 2.79124 2.68234 2.67806 2.86912 2.67355 2.66732 2.67017 2.67047 2.06979 2.06882 2.06450 2.08493 2.09194 2.08648 2.08678 2.08823 2.07855 2.08989 2.08578 2.07840 2.08146 2.08084 2.08794 2.08920 2.07945 2.08838 1.77382 1.73257 2.01510 1.76668 1.82932 2.07058 2.03505 1.69959 2.01736 1.72354 1.82785 2.10791 2.01722 1.71926 2.05813 2.04207 2.11274 2.05906 2.06861 2.10538 2.10915 2.08732 2.08309 2.11169 2.10095 2.07239 2.10962 2.10467 2.09392 2.08455 2.10276 2.09934 2.08105 2.06895 2.11361 2.10052 1.94469 1.93706 1.94402 1.87519 1.88680 1.87291 1.92997 1.93220 1.82105 1.92241 1.92759 1.92863 1.93679 1.92209 1.82644 1.91785 1.91253 1.94671 1.92695 1.80105 1.91902 1.93339 1.93253 1.94708 1.92921 1.82867 1.93490 1.92387 1.91676 1.92904 -3.06476 0.95887 -0.80097 -1.59479 1.59620 2.97734 0.70200 -1.06526 1.53844 -1.62544 2.79966 0.57579 -1.62005 -1.35050 0.90141 3.12234 -2.55831 1.51028 -0.70047 -1.59551 0.64515 2.91717 1.22488 -0.91068 -2.98566 0.83811 -1.28942 2.89946 0.83925 2.90604 -1.29813 1.21367 -2.99731 -0.91606 0.00403 -3.12685 -3.12844 0.02386 -0.01171 3.11982 3.12074 -0.03091 -2.74036 1.45382 -0.63186 0.41056 -1.67844 2.51906 -3.07876 0.07279 0.01261 -3.11903 3.08608 -0.07090 -0.00541 3.12080 3.12182 -0.03043 0.00299 3.13393 -3.12153 0.03532 -0.00234 -3.12867 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000011 0.006505 0.001408 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.061561e-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 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 4 5 5 6 6 7 8 9 10 11 11 11 12 12 13 13 14 15 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 5 12 6 13 5 6 7 8 9 10 18 19 20 21 14 15 17 15 16 14 16 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 2.3128 1.8412 2.32 1.8403 2.065 2.0631 1.7337 1.7468 1.724 1.7524 1.4832 1.4841 1.4895 1.4771 1.4194 1.4172 1.5183 1.4148 1.4115 1.413 1.4131 1.0953 1.0948 1.0925 1.1033 1.107 1.1041 1.1043 1.105 1.0999 1.1059 1.1037 1.0998 1.1015 1.1011 1.1049 1.1055 1.1004 1.1051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 5 6 1 1 1 3 3 7 2 2 2 4 4 9 5 5 6 6 14 14 15 1 1 15 2 2 14 11 11 13 11 11 12 12 12 13 11 11 11 25 25 26 7 7 7 28 28 29 8 8 8 31 31 32 9 9 9 34 34 35 10 10 10 37 37 38 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 12 13 3 7 8 7 8 8 4 9 10 9 10 10 18 19 20 21 15 17 17 15 16 16 14 16 16 13 22 22 12 23 23 13 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 101.6232 99.2768 115.4515 101.2151 104.8122 118.6439 116.6017 97.3829 115.5762 98.7622 104.732 120.7842 115.574 98.498 117.9137 116.9955 121.0527 117.9793 118.5229 120.6295 120.8455 119.5984 119.3523 120.988 120.3782 118.7384 120.8709 120.5892 119.9708 119.4372 120.4805 120.2809 119.2361 118.5445 121.097 120.3526 111.4221 110.987 111.3839 107.4408 108.1052 107.3099 110.5811 110.7025 104.3362 110.1501 110.442 110.5029 110.9707 110.1242 104.6461 109.8829 109.5789 111.5453 110.4052 103.1936 109.9534 110.7701 110.7273 111.5608 110.5293 104.777 110.8618 110.2327 109.8255 110.5235 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 5 5 13 13 13 6 6 1 3 8 1 3 7 2 4 10 2 4 9 5 5 5 5 5 5 6 6 6 6 6 6 15 15 17 17 14 14 17 17 14 14 14 15 15 15 1 1 16 16 1 1 15 15 2 2 16 16 2 2 14 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 5 5 5 12 12 6 6 6 13 13 7 7 7 8 8 8 9 9 9 10 10 10 18 18 18 19 19 19 20 20 20 21 21 21 14 14 14 14 15 15 15 15 17 17 17 17 17 17 15 15 15 15 16 16 16 16 14 14 14 14 16 16 16 3 7 8 15 16 4 9 10 14 16 18 18 18 19 19 19 20 20 20 21 21 21 28 29 30 31 32 33 34 35 36 37 38 39 13 22 13 22 12 23 12 23 25 26 27 25 26 27 11 23 11 23 13 24 13 24 11 22 11 22 12 24 12 -175.5614 54.9747 -45.8577 -91.3783 91.4403 170.6125 40.2309 -61.0214 88.1206 -93.1553 160.5582 33.1484 -92.6737 -77.3759 51.6431 178.9072 -146.607 86.5035 -40.1565 -91.3822 36.9853 167.1658 70.096 -52.2665 -171.1515 47.8818 -74.0121 165.9871 48.0903 166.5035 -74.3748 69.636 -171.6331 -52.3878 0.2311 -179.1603 -179.247 1.3615 -0.6737 178.7526 178.8033 -1.7704 -157.0352 83.2725 -36.2292 23.4988 -96.1934 144.3048 -176.4101 4.1576 0.724 -178.7082 176.8333 -4.0422 -0.3078 178.8167 178.8718 -1.7335 0.1753 179.5699 -178.8565 2.0123 -0.139 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 386.32282199999986 AuxInfo=1/0/N:17,18,19,20,21,15,14,16,11,12,13,7,8,9,10,5,6,3,4,1,2/E:(2,3,4,5)(6,7)(10,11)(12,13,14,15)(16,17)(18,19)(20,21)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,16.4,17.4,18.1,19.1/rA:39SSS1S1P4P4OOOOC3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s1s3;s2s4;s5;s5;s6;s6;;s1;s2;s11s13;s11s12;s12s13;s11;s7;s8;s9;s10;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.422852 0.000000 3.416139 7.645724 0.000000 8.184488 3.436467 9.451775 0.000000 2.089202 6.170786 1.905873 8.214535 0.000000 6.500588 2.076899 8.064774 1.906556 6.628019 0.000000 2.816968 6.792843 3.066958 8.837890 1.652203 7.114723 0.000000 2.979143 5.138227 3.035013 6.725768 1.657910 5.212054 2.512868 0.000000 5.573328 2.832947 6.631223 3.048774 5.286940 1.657724 5.829398 3.745314 0.000000 6.862319 2.892586 8.668479 3.033619 7.023003 1.663786 7.128440 5.682248 2.582011 0.000000 4.053296 4.064570 6.775969 6.680245 4.883572 4.794220 4.484238 4.493442 4.577131 4.169902 0.000000 1.776693 4.004415 4.723015 6.872659 2.978821 5.071465 3.287072 2.959316 4.379418 5.224936 2.415279 0.000000 4.016291 1.776816 6.549836 4.794354 4.867784 3.005603 5.248935 4.055401 3.005473 3.197462 2.415783 2.383709 0.000000 4.557415 2.762821 7.206322 5.390579 5.372302 3.548449 5.323186 4.642763 3.670359 3.024613 1.406685 2.781038 1.393331 0.000000 2.746091 4.557056 5.561048 7.333453 3.707150 5.440902 3.354817 3.702542 4.879795 5.153474 1.406383 1.393227 2.781501 2.430764 0.000000 2.727424 2.710029 5.307701 5.655857 3.719213 3.949782 4.361470 3.185891 3.451415 4.404482 2.827234 1.395743 1.395623 2.442937 2.443210 0.000000 5.257292 5.271178 7.863333 7.600592 5.971992 5.775202 5.217454 5.659395 5.677020 4.774765 1.492142 3.786624 3.784659 2.511754 2.515173 4.319324 0.000000 4.225029 7.812298 3.453882 9.439735 2.632747 7.807351 1.449867 3.154440 6.395525 7.751470 5.517900 4.627131 6.348333 6.341479 4.576320 5.583689 6.053551 0.000000 3.723710 4.941616 3.362223 6.145703 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3.247949 5.643128 7.057223 6.201128 5.324996 6.693905 6.786200 5.426702 6.003343 6.825906 1.104274 4.533774 4.700984 8.393725 7.562178 5.242479 6.272914 6.345088 7.824930 7.101124 0.000000 4.795977 8.851790 3.077647 10.166663 2.947749 8.490502 2.140081 3.975699 6.907286 8.415037 6.614593 5.495961 7.373884 7.440565 5.570203 6.471462 7.182138 1.105035 5.187183 6.211651 9.778382 8.333329 5.094822 6.740869 6.548269 8.044963 7.682678 1.811419 0.000000 5.105454 8.331037 4.574799 9.679157 3.646871 7.889266 2.053714 4.319039 6.489592 7.464973 5.645562 5.211457 6.790129 6.555261 4.886038 6.190777 5.939605 1.099918 5.754598 5.681304 8.709066 7.310163 4.394776 6.711858 5.228741 6.872297 6.295676 1.810434 1.811728 0.000000 3.299083 5.264142 3.750680 6.510058 2.911538 5.347757 4.388240 2.144909 3.946823 6.451866 6.008216 3.812416 4.687144 5.808472 5.124908 3.510118 7.445689 5.393773 1.105929 4.481364 7.868276 6.735991 5.653217 2.745033 7.635035 8.111141 7.943415 5.291724 5.679153 6.297958 0.000000 4.514245 6.557381 3.356720 7.011395 3.109090 6.044993 4.450202 2.132637 4.444192 7.016203 7.113329 5.111166 6.013009 7.000082 6.236088 4.966483 8.435143 4.982619 1.103738 4.442135 8.450029 7.876320 6.624608 4.361016 8.482212 9.240972 8.832023 4.595250 5.162807 6.002969 1.808757 0.000000 4.532626 4.927148 4.711084 5.221964 3.646547 4.248167 4.653164 2.058595 2.720957 5.347164 6.136944 4.456100 4.656641 5.728375 5.562765 3.894549 7.507639 5.424425 1.099842 3.037218 6.744779 6.479331 6.208997 3.289424 7.752911 8.312797 7.764387 4.996572 5.933356 6.265261 1.802204 1.821948 0.000000 6.092279 4.612786 7.050501 4.452898 5.300206 2.973770 4.850969 3.971378 2.139123 2.467755 4.805342 4.930429 4.202888 4.360137 5.060880 4.514435 5.597203 5.327134 4.666638 1.101463 3.746520 4.595758 5.730321 4.851046 5.875756 6.600520 5.295439 4.802064 6.350184 5.508916 5.359527 5.395494 4.065274 0.000000 5.000186 4.920757 5.400850 5.068143 3.830262 3.650671 3.792611 2.303381 2.044452 3.890122 5.090673 4.326570 4.313184 4.833758 4.839238 4.038947 6.149221 4.308465 2.971774 1.101134 5.308041 5.416415 5.417888 4.105570 6.292604 7.137418 6.160365 3.727249 5.179774 4.824916 3.806888 3.616841 2.526881 1.812712 0.000000 6.661402 5.132194 7.015283 3.941684 5.595030 3.166736 5.594180 3.949517 2.136019 3.461742 6.268192 5.820726 5.133069 5.689167 6.312812 5.208061 7.250684 5.962290 4.133124 1.104881 4.633948 5.990559 7.010540 5.161744 7.541861 8.218275 7.032955 5.225036 6.835038 6.406213 4.968985 4.644408 3.289986 1.815328 1.824129 0.000000 8.384946 3.676994 10.730395 3.836060 8.753327 3.093745 8.411346 7.620710 4.526895 2.132921 5.393761 6.641827 4.427005 4.205162 6.501663 5.735832 5.809460 9.284594 7.969178 5.090678 1.105550 3.402657 7.445727 6.209718 6.702602 6.261138 5.129606 9.060271 10.323658 9.261345 8.159317 8.947301 7.216874 4.571066 6.001945 5.495300 0.000000 8.666527 4.875448 10.584672 4.522162 8.633730 3.666191 8.017304 7.494240 4.647772 2.054699 5.602923 6.980255 5.160288 4.732624 6.672634 6.317308 5.797687 8.638029 8.059698 4.655039 1.100398 4.042244 7.469746 6.879866 6.475937 6.458461 4.950911 8.317865 9.725673 8.497425 8.464902 8.947223 7.332077 3.851947 5.577463 4.981019 1.809575 0.000000 9.027155 4.524500 10.829006 3.014767 8.975445 2.960008 8.680362 7.602688 4.318160 2.136758 6.534537 7.435231 5.387583 5.412792 7.457033 6.487291 7.054289 9.363855 7.838775 4.589713 1.105136 4.828197 8.379247 6.783021 7.807606 7.682519 6.360664 8.931453 10.406972 9.418892 8.218869 8.686126 6.944090 4.146289 5.651686 4.635169 1.808954 1.812431 0.000000 0.2836373 0.1150332 0.0997293 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= 278 278 279 280 280 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 17391 NPrTT= 81492 LenC2= 14244 LenP2D= 40370. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 8.21D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 276 277 277 277 277 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -3003.54307592618 -3003.43745290491 0.105623021272 -3003.99857468866 -0.561121783752 -3004.02724054711 -0.028665858447 -3004.10594559199 -0.078705044876 -3004.11031154697 -0.004365954987 -3004.11065879038 -0.000347243406 -3004.11081085696 -0.000152066583 -3004.11081968982 -0.000008832855 -3004.11107973145 -0.000260041627 -3004.11108152734 -0.000001795896 -3004.11108135482 0.000000172520 -3004.11108260625 -0.000001251427 -3004.11108262581 -0.000000019567 -3004.11108262766 -0.000000001843 -3004.11108262786 -0.000000000207 -3004.11108262790 -0.000000000036 -3004.11108262800 -0.000000000095 -3004.11108263 18 2.996751511884e+03 -1.280842970162e+04 3.959169195925e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281464 IEndB= 281464 NGot= 402653184 MDV= 402475091 LenX= 402475091 LenY= 402388214 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.07036820e+00 -2.42491586e-01 2.28675859e+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 31 32 33 34 35 36 37 38 39 16 16 16 16 15 15 8 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 1 1 1 1 0.019221681 -0.032383905 -0.048628764 -0.005500290 -0.020102948 -0.058191632 0.061978806 0.050330413 -0.021498408 -0.060800135 0.049949293 -0.023542331 -0.014872162 -0.016672650 0.005620942 0.020165814 -0.014772789 -0.000556340 0.002154151 -0.018264005 0.023791041 -0.024250959 0.007079858 0.013822990 0.027989732 0.010868571 0.005285800 -0.000560261 -0.017234069 0.023655850 -0.000000173 -0.000558894 0.003333208 -0.004117238 -0.001749467 -0.000367989 0.004743807 -0.001259908 0.002100708 -0.001421176 -0.007043441 0.006082149 -0.001827533 -0.005346966 0.006113545 0.000374601 0.000667185 -0.002395771 -0.001919093 -0.008606982 0.010304385 0.001647455 -0.011783216 0.019857956 -0.024305075 0.010761515 0.006413684 0.019129911 0.009446563 0.008084837 -0.006410717 -0.016231560 0.015794359 0.000211911 0.000604436 -0.001558508 0.001442482 0.000469306 -0.000462899 -0.000138903 0.000000542 -0.000171933 0.003545977 0.000025781 0.000652044 -0.001011441 -0.004130145 -0.000857477 -0.003628113 0.000871697 0.000737358 -0.001866873 0.005013251 0.001635440 0.002966294 0.003467839 -0.001060284 0.001797591 0.004327307 0.005483300 0.003376864 -0.001008717 -0.005855415 0.002135515 0.004597449 -0.002696562 0.002481843 0.004487544 -0.006220688 -0.003136239 -0.001305311 0.004890705 -0.002843345 0.004167203 0.006048081 -0.003947805 0.003208188 0.000409870 -0.003661333 0.002036855 -0.001148021 -0.005931819 0.001191235 0.003300995 -0.003213749 0.004882943 0.001793776 0.061978806 0.015786337 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -3004.18622243383 -3004.18623761724 -0.000015183411 -3004.18623564834 0.000001968898 -3004.18623798565 -0.000002337309 -3004.18623799742 -0.000000011771 -3004.18623801324 -0.000000015825 -3004.18623801453 -0.000000001282 -3004.18623801455 -0.000000000024 -3004.18623801459 -0.000000000041 -3004.18623801 9 2.994180058769e+03 -1.259605761491e+04 3.854903489792e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281464 IEndB= 281464 NGot= 402653184 MDV= 402475091 LenX= 402475091 LenY= 402388214 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.113015 -88.110165 -88.071720 -88.070637 -76.497572 -76.497260 -18.807441 -18.807272 -18.807115 -18.803361 -9.960773 -9.959870 -9.958063 -9.957603 -9.954421 -9.948011 -9.939328 -9.931882 -9.929482 -9.928348 -9.907732 -7.713290 -7.710458 -7.672198 -7.671161 -6.468159 -6.467669 -5.736873 -5.733877 -5.732250 -5.729530 -5.722019 -5.719254 -5.698514 -5.697501 -5.685007 -5.684613 -5.683840 -5.683689 -4.684809 -4.684303 -4.684302 -4.684071 -4.683481 -4.682796 -0.969057 -0.968425 -0.938123 -0.935139 -0.811683 -0.744669 -0.736366 -0.707483 -0.700114 -0.660846 -0.647439 -0.644454 -0.642956 -0.638957 -0.633307 -0.632442 -0.549389 -0.542530 -0.524646 -0.518839 -0.470875 -0.462957 -0.461916 -0.443401 -0.439697 -0.434002 -0.420513 -0.419266 -0.408726 -0.407469 -0.405434 -0.400552 -0.398562 -0.390549 -0.388804 -0.383433 -0.376300 -0.373980 -0.359536 -0.359060 -0.350722 -0.329945 -0.321518 -0.317073 -0.306768 -0.304249 -0.300080 -0.294317 -0.270098 -0.265167 -0.260463 -0.257583 -0.245175 -0.240246 -0.236497 -0.233529 -0.220536 -0.218278 -0.217382 -0.216040 -0.121138 -0.116976 -0.057283 -0.055784 -0.042518 -0.037478 -0.034931 -0.028086 -0.021204 -0.005243 0.018598 0.033470 0.065107 0.066857 0.071253 0.079547 0.086008 0.086700 0.095301 0.100603 0.111466 0.112730 0.126869 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1.189387 1.249356 1.256364 1.276907 1.312940 1.442816 1.468136 1.495573 1.600807 1.614618 4.582437 4.591800 4.635668 4.643816 4.665080 4.692839 5.109783 5.111706 5.123454 5.127248 5.129887 5.130955 5.133940 5.164620 5.175597 5.186831 5.211541 5.219480 6.204696 6.214974 7.269816 7.271958 7.382031 7.469055 22.281779 22.472233 22.475799 22.481919 22.502063 22.533448 22.533888 22.617633 22.660952 22.665032 22.774266 41.405623 41.412130 41.468518 41.478237 166.560503 166.571932 191.456881 191.458816 191.618323 191.720891 121.096023 121.096032 121.096330 121.096313 106.132590 106.132638 29.118597 29.118469 29.118521 29.118513 15.959471 15.959483 15.955723 15.955682 15.959150 15.959135 15.956259 15.953882 15.954014 15.954035 15.955950 18.393701 18.393677 18.393048 18.392978 15.607529 15.607786 17.453711 17.453995 17.460818 17.460568 17.474613 17.474525 17.448631 17.448507 17.469582 17.470163 17.469797 17.469882 14.671614 14.674098 14.674085 14.673670 14.675697 14.676868 2.534483 2.534200 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25.350473 25.363344 29.517106 29.509296 29.710946 29.763792 57.406629 57.391373 57.391072 57.390938 57.391127 57.407048 57.412099 57.393637 57.393438 57.394903 57.383943 105.853255 105.851908 105.849319 105.848575 431.390654 431.403366 494.961033 494.963936 495.184482 495.297487 2.994180058769D+03 PT19513.600S 2017-10-23T13:06:15.000+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 31 32 33 34 35 36 37 38 39 S S S S P P O 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 H H H H 0.148182 0.146140 -0.173640 -0.165503 0.464220 0.466023 -0.437018 -0.437385 -0.440996 -0.450094 0.505083 -0.186406 -0.178100 -0.300542 -0.359900 -0.248579 -0.825839 -0.478893 -0.525802 -0.485989 -0.491928 0.272024 0.271060 0.277998 0.232722 0.242768 0.230347 0.238519 0.241257 0.240767 0.232526 0.243319 0.284727 0.234051 0.249829 0.244468 0.249914 0.239322 0.231346 0.00000 -76.49726 -18.80744 -18.80727 -18.80712 -18.80336 -9.96077 -9.95987 -9.95806 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4.59180 4.63567 4.64382 4.66508 4.69284 5.10978 5.11171 5.12345 5.12725 5.12989 5.13096 5.13394 5.16462 5.17560 5.18683 5.21154 5.21948 6.20470 6.21497 7.26982 7.27196 7.38203 7.46906 22.28178 22.47223 22.47580 22.48192 22.50206 22.53345 22.53389 22.61763 22.66095 22.66503 22.77427 41.40562 41.41213 41.46852 41.47824 166.56050 166.57193 191.45688 191.45882 191.61832 191.72089 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 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0.81433 0.72342 0.73369 0.93914 0.89857 0.89666 0.24893 0.18582 0.18879 1.17440 0.81441 0.75177 0.66564 0.93691 0.93170 0.75053 0.17463 0.18052 0.09212 1.17438 0.81439 0.75014 0.67769 0.97921 0.86010 0.78421 0.21140 0.13746 0.09858 1.17440 0.81438 0.75098 0.69686 0.96833 0.93336 0.71813 0.20965 0.16610 0.07702 1.17439 0.81442 0.75064 0.66550 0.70929 0.95617 0.95730 0.06197 0.18854 0.19980 0.51286 0.23468 0.51209 0.22377 0.51115 0.22407 0.50993 0.25833 0.50622 0.25197 0.50915 0.26088 0.51204 0.25208 0.50801 0.24641 0.51147 0.24448 0.51041 0.26082 0.51029 0.24278 0.50952 0.21947 0.50995 0.23319 0.50552 0.19752 0.51251 0.26039 0.51130 0.25644 0.51152 0.24682 0.50766 0.24372 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 31 32 33 34 35 36 37 38 39 S S S S P P O 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 H H H H 0.066855 0.063663 -0.232528 -0.228816 0.606940 0.638775 -0.460999 -0.471262 -0.483166 -0.476685 0.485009 -0.164759 -0.172786 -0.340274 -0.362255 -0.177366 -0.803533 -0.472620 -0.487575 -0.509191 -0.478015 0.252460 0.264142 0.264784 0.231746 0.241807 0.229962 0.235884 0.245584 0.244048 0.228770 0.246931 0.271014 0.256858 0.296956 0.227101 0.232257 0.241661 0.248623 0.00000 -5.89606040e-01 -9.17168476e-01 2.08212010e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4986 -2.3312 5.2922 5.9739 -186.9958 -163.4056 -163.9651 9.0839 -4.0214 -0.3657 -15.5403 8.0499 7.4904 9.0839 -4.0214 -0.3657 -122.2339 -164.5073 159.3801 10.0829 -120.9221 145.2048 28.8196 -36.1296 64.5036 -9.4654 -10255.3905 -3385.0640 -1698.5936 58.1526 -352.4147 48.8270 92.3246 -229.7808 140.5148 -2397.8310 -1864.9162 -863.9674 113.1056 -137.7360 39.3080 0 -3004.186238 7.729E-9 1.81E-5 -11.5538101,5.9848855,5.5689246,6.7536864,-2.9898336,-0.2719166 C01 [X(C11H18O4P2S4)] -0.589606 -0.9171685 2.0821201 @ -0.000021105 -0.000026801 -0.000006820 -0.000003709 -0.000018769 -0.000009822 -0.000024227 -0.000006392 -0.000000158 0.000031858 -0.000020507 0.000012482 0.000023581 0.000016609 0.000004327 -0.000055967 0.000008735 0.000031926 0.000018392 0.000055276 0.000034416 0.000012801 0.000007337 -0.000045890 0.000017664 0.000031020 0.000007154 -0.000032544 0.000004367 0.000011117 0.000016021 -0.000002534 0.000000716 -0.000012992 0.000011376 -0.000014524 0.000018409 -0.000007241 0.000015598 -0.000017916 0.000006590 -0.000002264 -0.000003741 -0.000014740 0.000008365 0.000006774 0.000000340 -0.000004316 -0.000000792 0.000002481 0.000006103 -0.000030503 -0.000048916 -0.000075668 0.000004903 -0.000041734 0.000028232 -0.000010487 -0.000019614 -0.000022563 0.000055711 0.000015277 -0.000013600 -0.000000106 0.000002061 0.000006147 0.000002298 0.000005139 -0.000003204 -0.000009827 -0.000000947 0.000005346 0.000000740 0.000001787 0.000001724 0.000002553 0.000002634 0.000003728 0.000003622 0.000000391 0.000002171 0.000006236 0.000004519 -0.000001923 0.000009197 0.000007304 -0.000000912 0.000012879 0.000003471 0.000000509 -0.000006978 0.000000857 -0.000005684 -0.000005368 0.000002966 -0.000009239 -0.000003963 0.000013147 0.000000189 0.000000555 0.000004780 0.000006348 0.000003341 0.000002181 -0.000000744 0.000004155 0.000002955 0.000000046 -0.000010446 0.000001052 0.000007494 0.000000834 -0.000004463 0.000008944 -0.000001854 -0.000001993 0.000014245 386.32282199999986 AuxInfo=1/0/N:17,14,15,16,11,13,12,2,1;18,19,7,8,5,3;20,21,9,10,6,4/E:(2,3)(6,7)(8,9);2*(1,2)(3,4)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1;2*6.1/rA:39S1S1S1S1PPOOOOC3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s5;s5;s6;s6;;s1;s2;s11s13;s11s12;s12s13;s11;s7;s8;s9;s10;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000190355 EM64L-G09RevD.01 23-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C11H18O4P2S4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 386.32282199999986 0 1 AuxInfo=1/0/N:17,14,15,16,11,13,12,2,1;18,19,7,8,5,3;20,21,9,10,6,4/E:(2,3)(6,7)(8,9);2*(1,2)(3,4)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1;2*6.1/rA:39S1S1S1S1PPOOOOC3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s5;s5;s6;s6;;s1;s2;s11s13;s11s12;s12s13;s11;s7;s8;s9;s10;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32154.inp" -scrdir="/scratch/" chk=000190355-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 000190355 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 32 32 32 32 31 31 16 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 1 1 1 1 31.9720718 31.9720718 31.9720718 31.9720718 30.9737634 30.9737634 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 0 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 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 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| 0.000305 0.000083 0.079880 0.027227 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.977226e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2742.7877744826 294 648 294 105 105 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 39 39 39 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 0 0 0 0 0 0 0 0 0 386.32282199999986 AuxInfo=1/0/N:17,14,15,16,11,13,12,2,1;18,19,7,8,5,3;20,21,9,10,6,4/E:(2,3)(6,7)(8,9);2*(1,2)(3,4)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1;2*6.1/rA:39S1S1S1S1PPOOOOC3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s5;s5;s6;s6;;s1;s2;s11s13;s11s12;s12s13;s11;s7;s8;s9;s10;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.607860 0.000000 3.703799 8.319974 0.000000 8.221511 3.710981 9.749217 0.000000 2.312789 6.488102 2.065007 8.164788 0.000000 6.456315 2.319975 8.298547 2.063112 6.515371 0.000000 3.148732 6.786149 3.271458 8.461688 1.733722 6.644481 0.000000 3.235079 5.507508 3.247426 6.592350 1.746752 5.102710 2.614426 0.000000 5.282165 3.094027 6.661101 3.296871 4.947331 1.723994 5.169184 3.430946 0.000000 6.954128 3.243577 8.840832 3.232423 6.921966 1.752374 6.599025 5.669619 2.633600 0.000000 4.149361 4.158460 7.168497 7.087371 5.170572 5.057058 4.572070 5.160148 4.751541 4.603624 0.000000 1.841161 4.120372 5.117354 6.989214 3.233375 5.071920 3.427825 3.414797 4.187083 5.367809 2.458455 0.000000 4.126781 1.840295 7.099084 5.072703 5.148184 3.185197 5.247435 4.521664 3.125198 3.544831 2.460198 2.428089 0.000000 4.652572 2.830766 7.685410 5.847911 5.653001 3.888886 5.326199 5.236063 3.951538 3.581904 1.419424 2.812773 1.412994 0.000000 2.822165 4.655475 5.892896 7.574591 3.976775 5.544115 3.531952 4.307807 4.834575 5.394398 1.417169 1.414778 2.815332 2.438076 0.000000 2.816025 2.807931 5.827101 5.747746 3.972373 3.932405 4.393667 3.546421 3.277051 4.541712 2.860422 1.411509 1.413148 2.458180 2.459730 0.000000 5.367568 5.377034 8.210996 8.128810 6.269206 6.135987 5.341171 6.391774 5.966827 5.312571 1.518271 3.853674 3.852794 2.552619 2.553413 4.378611 0.000000 4.555723 8.024787 3.564733 9.283487 2.759251 7.568848 1.483239 3.459252 6.039198 7.383178 5.783308 4.895497 6.561908 6.559408 4.877096 5.798382 6.339029 0.000000 3.811317 5.490420 3.649299 6.256123 2.758145 5.114891 4.029672 1.484149 3.532133 6.092896 6.106437 4.142487 4.911106 5.924424 5.299246 3.887754 7.471084 4.827579 0.000000 5.735110 4.457518 6.470770 4.133257 4.841909 2.799985 4.745184 3.297668 1.489495 2.970020 5.179615 4.781883 4.177809 4.670960 5.214175 4.244167 6.188987 5.285504 3.741388 0.000000 8.304199 4.011252 10.312447 3.523519 8.378184 2.771517 7.978915 7.146457 4.029467 1.477085 5.521889 6.633433 4.608285 4.443855 6.523840 5.783518 5.970042 8.721666 7.536095 4.331853 0.000000 5.747717 2.951036 8.723500 5.706059 6.676240 3.890111 6.254593 6.143435 4.360569 3.283519 2.183510 3.907943 2.171965 1.095286 3.435161 3.443559 2.763484 7.397774 6.799273 5.055455 3.804492 0.000000 2.932219 5.749960 5.708661 8.592957 3.963623 6.552897 3.273201 4.675390 5.726504 6.306628 2.184387 2.170967 3.909828 3.437044 1.094777 3.442428 2.771105 4.509615 5.798275 5.921354 7.426342 4.350863 0.000000 2.956325 2.928255 5.622401 5.536406 3.987327 3.977369 4.793757 3.387563 3.231237 4.961035 3.952843 2.186051 2.179636 3.447251 3.453624 1.092495 5.471059 6.160264 3.303253 4.340532 6.225942 4.342361 4.347301 0.000000 5.342578 6.258832 7.880010 8.879934 6.044192 6.851368 4.904667 6.384440 6.455746 5.998912 2.178538 4.094242 4.618173 3.442331 2.693391 4.894943 1.103298 5.756794 7.600472 6.479029 6.739793 3.784698 2.481586 5.968114 0.000000 5.833803 5.744360 8.925880 8.753744 7.034654 6.815054 6.215224 7.252901 6.790305 6.064510 2.175900 4.381219 4.317277 3.036929 3.129991 4.877911 1.107006 7.269457 8.254203 7.156079 6.589763 3.119773 3.287982 5.951289 1.781814 0.000000 6.208266 5.405989 8.877599 7.800012 6.887235 5.887547 5.877955 6.787377 5.908332 4.798583 2.178690 4.589539 4.123172 2.741131 3.402695 4.893742 1.104125 6.750189 7.862268 6.035884 5.262656 2.567512 3.725267 5.964389 1.787032 1.780984 0.000000 5.118751 7.977087 3.841832 8.788456 3.088072 7.218053 2.137983 3.247949 5.643129 7.057223 6.201129 5.324996 6.693905 6.786200 5.426702 6.003344 6.825906 1.104274 4.533774 4.700985 8.393726 7.562179 5.242480 6.272915 6.345088 7.824930 7.101124 0.000000 4.795977 8.851790 3.077647 10.166663 2.947749 8.490502 2.140081 3.975698 6.907287 8.415037 6.614593 5.495961 7.373884 7.440565 5.570203 6.471463 7.182138 1.105035 5.187183 6.211650 9.778381 8.333329 5.094822 6.740870 6.548269 8.044963 7.682679 1.811419 0.000000 5.105454 8.331038 4.574799 9.679157 3.646871 7.889266 2.053715 4.319039 6.489593 7.464973 5.645563 5.211458 6.790129 6.555261 4.886038 6.190778 5.939606 1.099918 5.754598 5.681304 8.709066 7.310164 4.394777 6.711858 5.228742 6.872298 6.295677 1.810433 1.811728 0.000000 3.299082 5.264142 3.750680 6.510058 2.911539 5.347756 4.388239 2.144909 3.946823 6.451865 6.008216 3.812415 4.687144 5.808471 5.124908 3.510118 7.445689 5.393773 1.105929 4.481363 7.868276 6.735991 5.653217 2.745033 7.635034 8.111140 7.943414 5.291725 5.679153 6.297958 0.000000 4.514245 6.557381 3.356720 7.011395 3.109090 6.044994 4.450201 2.132637 4.444192 7.016203 7.113329 5.111167 6.013010 7.000082 6.236088 4.966483 8.435143 4.982619 1.103738 4.442135 8.450029 7.876321 6.624608 4.361017 8.482212 9.240972 8.832023 4.595250 5.162807 6.002969 1.808757 0.000000 4.532626 4.927148 4.711084 5.221964 3.646547 4.248167 4.653164 2.058596 2.720957 5.347163 6.136944 4.456100 4.656641 5.728375 5.562765 3.894549 7.507639 5.424425 1.099842 3.037217 6.744779 6.479331 6.208998 3.289424 7.752911 8.312797 7.764387 4.996573 5.933356 6.265262 1.802204 1.821948 0.000000 6.092279 4.612787 7.050501 4.452898 5.300206 2.973770 4.850968 3.971378 2.139123 2.467755 4.805343 4.930429 4.202888 4.360138 5.060879 4.514435 5.597204 5.327134 4.666637 1.101464 3.746520 4.595759 5.730321 4.851045 5.875756 6.600520 5.295439 4.802064 6.350184 5.508916 5.359526 5.395494 4.065273 0.000000 5.000186 4.920758 5.400850 5.068144 3.830262 3.650671 3.792611 2.303381 2.044453 3.890123 5.090673 4.326570 4.313184 4.833758 4.839237 4.038948 6.149221 4.308465 2.971774 1.101134 5.308041 5.416416 5.417888 4.105570 6.292604 7.137418 6.160365 3.727249 5.179774 4.824916 3.806887 3.616842 2.526881 1.812712 0.000000 6.661402 5.132194 7.015284 3.941684 5.595031 3.166736 5.594180 3.949517 2.136019 3.461741 6.268192 5.820727 5.133069 5.689167 6.312812 5.208062 7.250684 5.962290 4.133124 1.104881 4.633948 5.990559 7.010541 5.161744 7.541861 8.218275 7.032955 5.225037 6.835038 6.406213 4.968985 4.644409 3.289986 1.815328 1.824130 0.000000 8.384947 3.676993 10.730395 3.836060 8.753328 3.093745 8.411346 7.620710 4.526895 2.132921 5.393760 6.641827 4.427004 4.205162 6.501663 5.735832 5.809460 9.284594 7.969178 5.090679 1.105550 3.402656 7.445727 6.209718 6.702602 6.261138 5.129606 9.060271 10.323658 9.261345 8.159316 8.947302 7.216873 4.571067 6.001945 5.495300 0.000000 8.666528 4.875448 10.584672 4.522163 8.633730 3.666191 8.017303 7.494240 4.647772 2.054699 5.602923 6.980255 5.160288 4.732624 6.672633 6.317308 5.797687 8.638029 8.059697 4.655040 1.100399 4.042244 7.469745 6.879866 6.475937 6.458460 4.950910 8.317865 9.725673 8.497425 8.464902 8.947223 7.332077 3.851948 5.577464 4.981019 1.809575 0.000000 9.027155 4.524500 10.829006 3.014767 8.975445 2.960009 8.680362 7.602688 4.318160 2.136759 6.534537 7.435232 5.387583 5.412792 7.457034 6.487291 7.054290 9.363856 7.838775 4.589714 1.105136 4.828197 8.379247 6.783021 7.807606 7.682520 6.360664 8.931454 10.406972 9.418892 8.218868 8.686126 6.944090 4.146290 5.651686 4.635168 1.808955 1.812431 0.000000 C11H18O4P2S4 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 0 0 0 0 0 0 0 0 0 386.32282199999986 AuxInfo=1/0/N:17,14,15,16,11,13,12,2,1;18,19,7,8,5,3;20,21,9,10,6,4/E:(2,3)(6,7)(8,9);2*(1,2)(3,4)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1;2*6.1/rA:39S1S1S1S1PPOOOOC3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s5;s5;s6;s6;;s1;s2;s11s13;s11s12;s12s13;s11;s7;s8;s9;s10;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2836373 0.1150331 0.0997293 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= 17391 NPrTT= 81492 LenC2= 14244 LenP2D= 40370. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 8.21D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 275 275 275 275 275 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -3003.58658822458 -3003.09207617392 0.494512050660 -3003.86406617418 -0.771990000265 -3004.02496204785 -0.160895873667 -3004.15225234114 -0.127290293289 -3004.18291598465 -0.030663643516 -3004.18524059370 -0.002324609046 -3004.18582115055 -0.000580556847 -3004.18590581210 -0.000084661557 -3004.18591704245 -0.000011230350 -3004.18599972561 -0.000082683157 -3004.18600011956 -0.000000393954 -3004.18600062576 -0.000000506200 -3004.18600180171 -0.000001175945 -3004.18600190711 -0.000000105404 -3004.18600191327 -0.000000006154 -3004.18600191403 -0.000000000766 -3004.18600191411 -0.000000000076 -3004.18600191414 -0.000000000035 -3004.18600191 19 2.994181177547e+03 -1.259605987419e+04 3.854904920245e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281944 IEndB= 281944 NGot= 402653184 MDV= 402474611 LenX= 402474611 LenY= 402387734 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652496 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 120 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.98D-14 1.00D-09 XBig12= 9.02D+02 1.02D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.98D-14 1.00D-09 XBig12= 4.16D+02 4.68D+00. 117 vectors produced by pass 2 Test12= 1.98D-14 1.00D-09 XBig12= 2.27D+00 1.51D-01. 117 vectors produced by pass 3 Test12= 1.98D-14 1.00D-09 XBig12= 1.08D-03 2.66D-03. 91 vectors produced by pass 4 Test12= 1.98D-14 1.00D-09 XBig12= 2.14D-07 6.38D-05. 17 vectors produced by pass 5 Test12= 1.98D-14 1.00D-09 XBig12= 5.14D-11 5.16D-07. 3 vectors produced by pass 6 Test12= 1.98D-14 1.00D-09 XBig12= 7.72D-15 9.75D-09. InvSVY: IOpt=1 It= 1 EMax= 2.08D-14 Solved reduced A of dimension 579 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 282.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 367.518 -1.775 278.259 -1.068 9.279 201.127 713.510 -12.038 609.336 3.550 7.013 412.329 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5855.800S 2017-10-23T13:30:47.000+02:00 -88.11298 -88.11012 -88.07172 -88.07062 -76.49756 -76.49725 -18.80747 -18.80728 -18.80710 -18.80334 -9.96079 -9.95988 -9.95805 -9.95758 -9.95442 -9.94801 -9.93931 -9.93188 -9.92946 -9.92833 -9.90773 -7.71326 -7.71042 -7.67220 -7.67115 -6.46815 -6.46766 -5.73684 -5.73384 -5.73222 -5.72949 -5.72198 -5.71921 -5.69851 -5.69749 -5.68501 -5.68461 -5.68383 -5.68368 -4.68480 -4.68429 -4.68429 -4.68406 -4.68347 -4.68279 -0.96906 -0.96843 -0.93813 -0.93514 -0.81168 -0.74466 -0.73636 -0.70748 -0.70011 -0.66083 -0.64744 -0.64445 -0.64296 -0.63896 -0.63331 -0.63244 -0.54938 -0.54253 -0.52464 -0.51884 -0.47087 -0.46296 -0.46192 -0.44339 -0.43969 -0.43400 -0.42051 -0.41927 -0.40873 -0.40747 -0.40544 -0.40055 -0.39856 -0.39055 -0.38880 -0.38343 -0.37630 -0.37397 -0.35953 -0.35905 -0.35071 -0.32994 -0.32151 -0.31707 -0.30676 -0.30425 -0.30008 -0.29431 -0.27010 -0.26518 -0.26046 -0.25757 -0.24517 -0.24024 -0.23648 -0.23350 -0.22053 -0.21827 -0.21737 -0.21603 -0.12113 -0.11697 -0.05728 -0.05578 -0.04250 -0.03748 -0.03493 -0.02807 -0.02118 -0.00523 0.01860 0.03347 0.06512 0.06686 0.07125 0.07955 0.08600 0.08670 0.09530 0.10061 0.11146 0.11274 0.12688 0.13565 0.14334 0.14813 0.15082 0.15783 0.16100 0.16414 0.16490 0.16668 0.17064 0.17480 0.17793 0.18594 0.19319 0.21399 0.21641 0.22338 0.22883 0.23624 0.23713 0.24409 0.24716 0.24877 0.25528 0.27501 0.28252 0.29402 0.29411 0.29830 0.30680 0.31718 0.32499 0.32730 0.33797 0.34559 0.35895 0.36791 0.37900 0.38460 0.38984 0.39795 0.40192 0.40425 0.40937 0.41699 0.42803 0.44541 0.45314 0.46196 0.46773 0.47654 0.48518 0.49162 0.49988 0.52023 0.52722 0.55074 0.55513 0.56293 0.56851 0.57998 0.59234 0.59584 0.59771 0.61030 0.61147 0.62136 0.63430 0.64809 0.65000 0.66689 0.68513 0.70212 0.70933 0.72763 0.73861 0.75113 0.76812 0.77593 0.78956 0.80186 0.81771 0.82675 0.83428 0.84909 0.85801 0.86611 0.88563 0.90089 0.90560 0.91406 0.93460 0.94794 0.95362 0.96811 0.98361 0.99297 1.00741 1.01582 1.02051 1.04186 1.05509 1.05930 1.06837 1.07424 1.07906 1.08791 1.09593 1.12383 1.13747 1.18028 1.18943 1.24935 1.25638 1.27694 1.31295 1.44284 1.46813 1.49556 1.60080 1.61459 4.58246 4.59180 4.63567 4.64381 4.66510 4.69286 5.10979 5.11171 5.12347 5.12723 5.12990 5.13098 5.13395 5.16465 5.17563 5.18685 5.21156 5.21950 6.20472 6.21500 7.26982 7.27196 7.38207 7.46908 22.28179 22.47222 22.47579 22.48192 22.50207 22.53347 22.53390 22.61764 22.66097 22.66505 22.77428 41.40562 41.41213 41.46852 41.47824 166.56052 166.57195 191.45689 191.45882 191.61836 191.72093 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 31 32 33 34 35 36 37 38 39 S S S S P P O 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 H H H H 0.066844 0.063606 -0.232781 -0.228755 0.607344 0.638643 -0.461101 -0.471420 -0.483238 -0.476691 0.485102 -0.164289 -0.172507 -0.340428 -0.362684 -0.177424 -0.803598 -0.472524 -0.487615 -0.509116 -0.477962 0.252447 0.264220 0.264733 0.231755 0.241813 0.229966 0.235836 0.245558 0.244061 0.228762 0.246962 0.271037 0.256846 0.296937 0.227120 0.232237 0.241671 0.248634 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 16 17 18 19 20 21 S S S S P P O O O O C C C C C C C C C C C 0.066844 0.063606 -0.232781 -0.228755 0.607344 0.638643 -0.461101 -0.471420 -0.483238 -0.476691 0.485102 -0.164289 -0.172507 -0.087980 -0.098464 0.087309 -0.100064 0.252931 0.259146 0.271788 0.244581 0.00000 4.55599514e-01 1.16451010e+00 1.99099342e+00 3.67517513e+02 -1.77533960e+00 2.78259316e+02 -1.06778777e+00 9.27931926e+00 2.01126519e+02 -16.6024 -4.7635 -4.1655 -0.0024 -0.0011 0.0008 10.8825 20.4933 25.9883 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -8.2125 20.4216 25.9483 34.0747 36.7161 37.8328 41.0204 44.9874 52.3322 63.2677 75.9004 95.5425 103.6970 112.8468 119.6641 124.9282 129.7935 141.1177 153.1761 157.2363 165.8034 182.4695 191.0369 199.2290 214.3648 221.2352 228.8845 240.1198 258.7611 267.7125 299.0457 314.9991 357.8945 367.8041 384.3565 402.7932 413.7352 417.3577 423.7572 512.8477 522.9247 523.7427 540.0217 540.6624 629.8781 645.7465 670.0707 674.0735 676.3349 755.6098 871.6913 883.5440 906.4990 927.1232 942.8734 945.6373 961.0457 968.7234 983.3814 996.8854 1050.6066 1103.9262 1106.7064 1109.5121 1109.6984 1111.0064 1114.5064 1124.0541 1126.7529 1134.5431 1142.5213 1220.0691 1265.9707 1369.3708 1397.3168 1399.3399 1414.4022 1419.9286 1421.7379 1423.0855 1424.1217 1451.6439 1451.8896 1452.9846 1464.4169 1468.1600 1469.2438 1471.4307 1472.3113 1474.4622 1481.9865 1557.4629 1587.6329 2977.9559 2980.6930 2981.7286 2984.5136 2987.1075 3063.4526 3078.2996 3083.7768 3087.9894 3092.4993 3102.9396 3124.3094 3126.6402 3131.3753 3132.7553 3147.7184 3155.6248 3180.4841 4.3598 6.4275 4.7786 2.8031 3.3465 1.2566 3.5287 4.7778 3.4169 5.5344 3.0968 1.3854 4.4091 2.2364 1.3368 3.6756 2.1428 2.9161 2.6301 5.4795 3.4727 5.0203 1.7967 4.2974 3.6518 5.5367 4.3208 5.8446 9.1688 6.6305 5.9335 6.8433 5.7849 5.8693 14.9683 8.7301 8.6065 6.4610 3.6755 4.6051 3.8285 16.2117 12.3879 6.8027 11.3630 11.2963 12.7919 5.0200 3.1759 10.2418 5.4309 1.5457 1.4029 1.3796 10.8607 12.2064 11.3485 11.0793 5.9522 1.4247 1.5628 2.0808 1.2359 1.2446 1.3946 1.3190 1.2477 1.2946 1.2888 1.2995 1.2663 2.6304 1.1975 8.3556 1.9612 1.4433 3.3705 1.1184 1.1164 1.1133 1.1178 1.0537 1.0509 1.0492 1.0532 1.0523 1.0499 1.1019 1.0528 1.0607 1.0530 5.8767 6.4057 1.0299 1.0385 1.0305 1.0294 1.0286 1.0955 1.1049 1.1037 1.1055 1.0999 1.1043 1.1026 1.1063 1.1030 1.1037 1.0923 1.0929 1.0936 0.0002 0.0016 0.0019 0.0019 0.0027 0.0011 0.0035 0.0057 0.0055 0.0131 0.0105 0.0075 0.0279 0.0168 0.0113 0.0338 0.0213 0.0342 0.0364 0.0798 0.0562 0.0985 0.0386 0.1005 0.0989 0.1597 0.1334 0.1985 0.3617 0.2800 0.3126 0.4001 0.4366 0.4678 1.3028 0.8345 0.8680 0.6631 0.3889 0.7136 0.6168 2.6201 2.1285 1.1716 2.6562 2.7753 3.3840 1.3439 0.8559 3.4453 2.4313 0.7109 0.6792 0.6987 5.6887 6.4311 6.1755 6.1258 3.3914 0.8342 1.0163 1.4940 0.8918 0.9027 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