Gaussian 09 GINC-KIMIK2032 CBGUSER 000081588 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 312.23219999999986 0 1 AuxInfo=1/0/N:17,18,15,16,12,11,19,20,14,13,3,4,6,9,10,5,7,8,2,1/E:(1,2)(3,4)(7,8)(9,10)(11,12)(13,16)(14,15,17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1,17.1,18.1/rA:28SSOOOOO1O1O1O1C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s1;s2;s1;s1;s2;s2;;s11;s1;s2;s11s14;s11s13;s12;s12;s3s14s17;s4s13s18;s15;s16;s17;s18;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10653.inp" -scrdir="/scratch/" chk=000081588.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000081588 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 32 32 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 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 1 1 2 2 2 2 3 3 4 4 5 6 11 11 11 12 12 13 13 14 14 15 16 17 17 18 18 5 7 8 13 6 9 10 14 19 25 20 26 27 28 12 15 16 17 18 16 20 15 19 21 22 19 23 20 24 1.6342 1.4545 1.4537 1.7495 1.6341 1.4536 1.4546 1.7496 1.3628 0.9694 1.3628 0.9725 0.9861 0.9861 1.4153 1.4045 1.4044 1.4043 1.4043 1.3952 1.3917 1.3951 1.3916 1.0878 1.0878 1.3952 1.0886 1.3951 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 7 7 8 6 6 6 9 9 10 19 20 1 2 12 12 15 11 11 17 1 1 16 2 2 15 11 11 14 11 11 13 12 12 19 12 12 20 3 3 14 4 4 13 1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 6 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 7 8 13 8 13 13 9 10 14 10 14 14 25 26 27 28 15 16 16 17 18 18 16 20 20 15 19 19 14 21 21 13 22 22 19 23 23 20 24 24 14 17 17 13 18 18 107.0445 108.1761 105.1052 120.8025 107.8683 106.821 108.1803 107.0539 105.1062 120.7942 106.8171 107.8669 111.1445 109.1764 115.392 115.3948 119.2757 119.2771 121.4472 119.2736 119.2741 121.4523 119.0839 120.8724 120.0437 119.0801 120.8704 120.0495 120.6749 118.7148 120.6101 120.675 118.7164 120.6084 120.6785 120.1632 119.1582 120.68 119.7006 119.6194 120.9957 118.9565 120.0478 120.9877 118.9622 120.0501 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 13 5 5 7 7 8 8 9 10 14 6 6 9 9 10 10 25 25 26 26 15 15 16 16 12 12 16 16 12 12 15 15 11 11 18 18 11 11 17 17 1 1 20 20 1 1 16 16 2 2 19 19 2 2 15 15 12 12 23 23 12 12 24 24 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 4 4 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 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 5 5 5 13 13 13 13 13 13 6 6 6 14 14 14 14 14 14 19 19 20 20 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 20 20 20 20 15 15 15 15 19 19 19 19 19 19 19 19 20 20 20 20 27 27 27 16 20 16 20 16 20 28 28 28 15 19 15 19 15 19 14 17 13 18 17 18 17 18 14 21 14 21 13 22 13 22 19 23 19 23 20 24 20 24 11 22 11 22 4 18 4 18 11 21 11 21 3 17 3 17 3 14 3 14 4 13 4 13 -52.7873 175.5771 61.7423 -110.0026 70.0315 3.9517 -176.0142 135.2168 -44.7492 175.4813 -52.8838 61.6487 -110.0003 69.9508 135.2155 -44.8334 3.9645 -176.0844 -4.8183 175.1771 179.9759 0.0438 0.0136 -179.9952 180.0 -0.0088 -0.0096 179.8487 -179.9958 -0.1374 0.0086 179.8617 179.9948 -0.1521 -0.0134 179.9997 179.9956 0.0087 0.0048 179.991 179.9958 -0.018 -179.9706 0.1791 -0.0043 -179.8547 0.0345 179.9658 -179.9311 0.0002 179.9568 0.1012 0.0053 -179.8504 0.0397 -179.9555 179.9904 -0.0049 -179.9863 0.0091 0.0007 179.9961 179.9322 -0.0005 -0.054 -179.9867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 168 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= 10440 NPrTT= 53092 LenC2= 8677 LenP2D= 27517. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 2.76D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00234 0.00247 0.00581 0.00982 0.01205 0.01692 0.01761 0.01979 0.01994 0.02007 0.02017 0.02081 0.02091 0.02095 0.02111 0.02116 0.02177 0.02207 0.02468 0.03115 0.04676 0.09124 0.09737 0.10795 0.11571 0.11883 0.15514 0.15656 0.15825 0.16004 0.16035 0.16092 0.16333 0.16518 0.17298 0.17768 0.18510 0.20141 0.20409 0.22352 0.23081 0.23272 0.23834 0.24577 0.24983 0.25136 0.25526 0.26145 0.27586 0.30735 0.31490 0.34965 0.34978 0.35069 0.35079 0.37379 0.40633 0.41419 0.41760 0.42165 0.43324 0.44787 0.45144 0.45764 0.45866 0.46196 0.46799 0.47797 0.49760 0.50260 0.50771 0.51798 0.52868 0.54931 0.73266 0.83343 0.87339 0.93740 RFO step: Lambda=-4.03298072D-08. 1 2 0.00037529 0.00000036 0.00000035 0.00000004 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 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 3.48265 3.04208 3.04986 3.55699 3.48692 3.10041 3.04265 3.50606 2.59736 1.92329 2.64241 1.86757 1.90027 1.89450 2.74861 2.69081 2.70589 2.68884 2.71154 2.61347 2.70388 2.62798 2.72861 2.07060 2.07127 2.65243 2.06763 2.63401 2.07261 1.84771 1.91288 1.75078 2.11823 1.86929 1.92821 1.88701 1.90252 1.69259 2.09094 1.86882 1.97853 1.94474 1.96525 1.82456 1.88915 2.07709 2.08762 2.11838 2.08810 2.07602 2.11876 2.06015 2.08771 2.13491 2.04435 2.08279 2.15585 2.07953 2.10180 2.10180 2.07986 2.11258 2.09073 2.12510 2.11136 2.04670 2.10226 2.08147 2.09940 2.17574 2.06681 2.04057 2.02602 2.17133 2.08531 -3.11857 0.85204 -1.17687 -2.20458 0.96708 -0.27972 2.89194 2.06120 -1.05033 -1.26729 1.03205 3.08614 -1.46462 1.65631 2.87378 -0.28848 0.52894 -2.63332 0.11304 -3.01514 3.00361 -0.17317 0.01801 3.13378 -3.13782 -0.02205 -0.01292 3.13974 -3.14001 0.01264 0.00295 3.13946 3.12996 -0.01671 -0.01188 3.12278 -3.12700 0.00766 0.01952 -3.11067 3.13482 0.00464 -3.09130 0.05531 0.01936 -3.11722 -0.08688 3.08806 3.08612 -0.02213 3.12161 -0.03104 0.00162 3.13216 0.04002 -3.11481 -3.12363 0.00472 3.12984 0.00062 -0.00507 -3.13428 -3.10342 0.00188 0.02665 3.13194 -0.00002 0.00002 -0.00002 -0.00001 0.00002 0.00002 0.00004 -0.00002 0.00001 0.00000 -0.00002 0.00001 -0.00006 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00004 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00002 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 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00016 0.00005 -0.00008 0.00004 0.00003 0.00000 0.00005 -0.00011 -0.00001 0.00004 0.00006 0.00000 -0.00008 0.00001 0.00002 0.00000 0.00002 0.00000 0.00002 -0.00002 -0.00003 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00028 0.00006 0.00001 0.00014 -0.00004 0.00008 -0.00001 -0.00007 0.00013 0.00002 -0.00001 -0.00003 -0.00006 -0.00007 0.00031 -0.00009 -0.00001 0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00016 -0.00020 0.00005 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00002 -0.00007 0.00004 0.00004 0.00002 -0.00001 -0.00001 -0.00006 0.00002 0.00003 -0.00003 0.00003 0.00000 -0.00011 0.00007 0.00003 0.00125 0.00124 0.00112 0.00038 0.00004 0.00007 -0.00027 0.00028 -0.00006 0.00027 0.00023 0.00023 -0.00017 -0.00007 -0.00021 -0.00011 -0.00019 -0.00009 0.00028 0.00026 -0.00123 -0.00159 0.00000 -0.00011 0.00003 -0.00008 -0.00001 -0.00001 -0.00004 -0.00004 0.00000 0.00002 0.00003 0.00005 0.00001 -0.00002 0.00012 0.00009 0.00006 0.00015 -0.00006 0.00004 -0.00022 -0.00025 0.00012 0.00010 -0.00014 0.00021 -0.00049 -0.00015 0.00012 0.00012 0.00001 0.00001 -0.00013 -0.00011 -0.00003 -0.00001 0.00001 0.00000 0.00004 0.00003 0.00043 0.00006 0.00034 -0.00004 -0.00007 0.00003 -0.00002 0.00000 0.00005 0.00003 0.00004 -0.00003 0.00001 -0.00002 -0.00002 0.00001 -0.00003 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00006 -0.00002 -0.00003 -0.00004 0.00005 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00007 0.00017 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00003 -0.00003 0.00005 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00004 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00003 0.00000 0.00006 -0.00001 -0.00005 0.00017 0.00018 0.00011 -0.00017 0.00007 -0.00021 0.00003 -0.00025 -0.00001 0.00020 0.00020 0.00019 0.00015 0.00008 0.00012 0.00006 0.00013 0.00007 -0.00007 -0.00011 -0.00089 -0.00078 -0.00003 -0.00003 -0.00010 -0.00009 0.00006 0.00000 0.00012 0.00006 -0.00002 0.00014 -0.00008 0.00008 -0.00001 0.00006 -0.00002 0.00005 0.00013 0.00000 0.00014 0.00001 0.00033 0.00017 0.00009 -0.00007 -0.00018 -0.00029 0.00007 -0.00004 -0.00012 -0.00005 -0.00005 0.00002 0.00004 0.00008 -0.00003 0.00001 0.00006 0.00002 -0.00001 -0.00004 -0.00019 -0.00007 -0.00006 0.00006 -0.00024 0.00008 -0.00010 0.00004 0.00008 0.00003 0.00009 -0.00014 0.00000 0.00002 0.00004 0.00001 -0.00011 0.00001 0.00000 -0.00001 0.00003 0.00000 0.00002 -0.00004 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00030 0.00012 -0.00001 0.00011 -0.00008 0.00013 0.00002 -0.00008 0.00012 0.00001 -0.00001 -0.00003 0.00002 0.00010 0.00032 -0.00008 -0.00001 0.00002 -0.00001 0.00000 0.00004 -0.00003 0.00013 -0.00023 0.00010 0.00000 0.00002 -0.00002 0.00002 0.00001 -0.00003 -0.00010 0.00007 0.00003 0.00001 -0.00002 0.00000 -0.00005 0.00001 0.00004 0.00000 0.00000 0.00000 -0.00005 0.00006 -0.00002 0.00142 0.00142 0.00124 0.00022 0.00011 -0.00014 -0.00024 0.00003 -0.00007 0.00046 0.00043 0.00042 -0.00002 0.00001 -0.00009 -0.00005 -0.00006 -0.00002 0.00020 0.00015 -0.00212 -0.00237 -0.00004 -0.00014 -0.00007 -0.00017 0.00005 -0.00001 0.00009 0.00002 -0.00002 0.00016 -0.00005 0.00013 0.00000 0.00004 0.00010 0.00014 0.00019 0.00015 0.00008 0.00005 0.00011 -0.00007 0.00021 0.00002 -0.00032 -0.00009 -0.00043 -0.00019 0.00000 0.00007 -0.00004 0.00003 -0.00009 -0.00004 -0.00006 0.00000 0.00007 0.00002 0.00003 -0.00002 0.00024 -0.00001 0.00028 0.00002 3.48241 3.04215 3.04976 3.55703 3.48701 3.10043 3.04273 3.50591 2.59737 1.92331 2.64245 1.86758 1.90016 1.89451 2.74861 2.69080 2.70591 2.68884 2.71156 2.61343 2.70388 2.62800 2.72861 2.07060 2.07126 2.65243 2.06763 2.63400 2.07260 1.84740 1.91301 1.75077 2.11834 1.86921 1.92834 1.88703 1.90245 1.69271 2.09095 1.86881 1.97850 1.94476 1.96535 1.82488 1.88907 2.07709 2.08764 2.11836 2.08810 2.07606 2.11873 2.06028 2.08748 2.13502 2.04434 2.08282 2.15583 2.07955 2.10181 2.10177 2.07977 2.11266 2.09075 2.12512 2.11134 2.04671 2.10221 2.08147 2.09944 2.17573 2.06681 2.04057 2.02597 2.17139 2.08529 -3.11715 0.85347 -1.17563 -2.20436 0.96720 -0.27986 2.89170 2.06123 -1.05039 -1.26683 1.03248 3.08656 -1.46464 1.65632 2.87369 -0.28853 0.52888 -2.63334 0.11324 -3.01499 3.00149 -0.17553 0.01798 3.13364 -3.13789 -0.02222 -0.01286 3.13973 -3.13992 0.01267 0.00293 3.13963 3.12990 -0.01658 -0.01188 3.12282 -3.12690 0.00780 0.01971 -3.11051 3.13490 0.00468 -3.09119 0.05523 0.01957 -3.11719 -0.08720 3.08797 3.08569 -0.02233 3.12161 -0.03098 0.00159 3.13219 0.03992 -3.11485 -3.12369 0.00472 3.12991 0.00064 -0.00504 -3.13430 -3.10317 0.00186 0.02693 3.13196 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000011 0.002271 0.000375 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.671713e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 2 2 2 2 3 3 4 4 5 6 11 11 11 12 12 13 13 14 14 15 16 17 17 18 18 5 7 8 13 6 9 10 14 19 25 20 26 27 28 12 15 16 17 18 16 20 15 19 21 22 19 23 20 24 1.8429 1.6098 1.6139 1.8823 1.8452 1.6407 1.6101 1.8553 1.3745 1.0178 1.3983 0.9883 1.0056 1.0025 1.4545 1.4239 1.4319 1.4229 1.4349 1.383 1.4308 1.3907 1.4439 1.0957 1.0961 1.4036 1.0941 1.3939 1.0968 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 5 5 5 7 7 8 6 6 6 9 9 10 19 20 1 2 12 12 15 11 11 17 1 1 16 2 2 15 11 11 14 11 11 13 12 12 19 12 12 20 3 3 14 4 4 13 1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 6 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 7 8 13 8 13 13 9 10 14 10 14 14 25 26 27 28 15 16 16 17 18 18 16 20 20 15 19 19 14 21 21 13 22 22 19 23 23 20 24 24 14 17 17 13 18 18 105.8658 109.6001 100.3123 121.3657 107.1023 110.4783 108.1177 109.0067 96.9785 119.8021 107.0752 113.3615 111.4253 112.6005 104.5394 108.2402 119.0087 119.612 121.3741 119.6395 118.9473 121.3962 118.0381 119.6167 122.3216 117.1326 119.3351 123.5209 119.1484 120.4244 120.4242 119.1674 121.0422 119.7897 121.7595 120.972 117.2674 120.4508 119.2592 120.2868 124.6605 118.4194 116.9159 116.0825 124.408 119.4794 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 8 13 5 5 7 7 8 8 9 10 14 6 6 9 9 10 10 25 25 26 26 15 15 16 16 12 12 16 16 12 12 15 15 11 11 18 18 11 11 17 17 1 1 20 20 1 1 16 16 2 2 19 19 2 2 15 15 12 12 23 23 12 12 24 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 4 4 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 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 5 5 5 13 13 13 13 13 13 6 6 6 14 14 14 14 14 14 19 19 20 20 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 20 20 20 20 15 15 15 15 19 19 19 19 19 19 19 19 20 20 20 27 27 27 16 20 16 20 16 20 28 28 28 15 19 15 19 15 19 14 17 13 18 17 18 17 18 14 21 14 21 13 22 13 22 19 23 19 23 20 24 20 24 11 22 11 22 4 18 4 18 11 21 11 21 3 17 3 17 3 14 3 14 4 13 4 -178.6809 48.8185 -67.4296 -126.313 55.4097 -16.0266 165.6961 118.098 -60.1793 -72.6106 59.1324 176.8225 -83.9163 94.8998 164.6554 -16.5285 30.3061 -150.8778 6.4765 -172.7545 172.0942 -9.9217 1.0321 179.5526 -179.7838 -1.2632 -0.74 179.8937 -179.9092 0.7245 0.1691 179.878 179.3335 -0.9576 -0.6806 178.9222 -179.1639 0.4389 1.1183 -178.228 179.6118 0.2656 -177.1186 3.1688 1.1092 -178.6035 -4.9779 176.9326 176.8214 -1.2681 178.855 -1.7787 0.093 179.4593 2.2928 -178.4656 -178.971 0.2705 179.3264 0.0357 -0.2905 -179.5812 -177.8126 0.1075 1.5269 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 312.23219999999986 AuxInfo=1/0/N:17,18,15,16,12,11,19,20,14,13,3,4,6,9,10,5,7,8,2,1/E:(1,2)(3,4)(7,8)(9,10)(11,12)(13,16)(14,15,17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1,17.1,18.1/rA:28SSOOOOO1O1O1O1C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s1;s2;s1;s1;s2;s2;;s11;s1;s2;s11s14;s11s13;s12;s12;s3s14s17;s4s13s18;s15;s16;s17;s18;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.868746 0.000000 8.107116 3.009640 0.000000 3.009539 8.107164 7.201668 0.000000 1.634157 8.643248 8.753415 3.270876 0.000000 8.642218 1.634052 3.269475 8.751994 9.621710 0.000000 1.454534 7.675234 8.449608 4.406422 2.485874 8.465962 0.000000 1.453694 8.813765 8.782417 2.822264 2.503149 9.399454 2.528721 0.000000 8.814274 1.453629 2.823480 8.783308 9.401152 2.503077 8.723074 9.802362 0.000000 7.675272 1.454594 4.406624 8.449715 8.466931 2.485984 7.220159 8.722685 2.528613 0.000000 4.032825 4.032910 4.171098 4.171054 4.853594 4.853148 4.280613 4.907624 4.907897 4.280708 0.000000 4.557855 4.557973 3.666361 3.666297 5.232341 5.231443 5.180496 5.177339 5.178008 5.180654 1.415300 0.000000 1.749470 6.430066 6.386395 2.397255 2.687216 7.193797 2.595741 2.577942 7.306018 6.469568 2.432718 2.808514 0.000000 6.429985 1.749579 2.397281 6.386342 7.194488 2.687241 6.469478 7.305582 2.577920 2.595857 2.432714 2.808524 4.865374 0.000000 5.163273 2.716615 3.665995 5.575358 5.988626 3.665171 5.096950 6.121647 3.734063 2.880070 1.404476 2.433044 3.723900 1.395104 0.000000 2.716645 5.163239 5.575314 3.666028 3.665280 5.988093 2.880087 3.734210 6.121782 5.096917 1.404388 2.432985 1.395195 3.723797 2.450090 0.000000 5.962014 4.033422 2.375875 4.825796 6.587002 4.577324 6.538659 6.544728 4.394450 5.007279 2.432899 1.404339 4.212782 2.414016 2.788800 3.712117 0.000000 4.033293 5.962135 4.825866 2.375806 4.578288 6.585952 5.007099 4.393662 6.545512 6.538823 2.432908 1.404342 2.414009 4.212794 3.712196 2.788800 2.449992 0.000000 6.766047 2.737896 1.362779 6.074167 7.450925 3.312465 7.086983 7.486393 3.053522 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5.270148 5.278728 2.984867 7.640377 6.594880 4.257294 6.599086 4.256958 7.692917 2.963525 6.933887 4.710279 6.944406 4.732954 9.642246 2.946488 0.000000 9.180864 2.359627 4.655205 9.632230 10.499447 1.002527 8.944597 9.826560 3.094381 2.989510 5.584011 6.185385 7.796452 3.672185 4.317425 6.553803 5.718056 7.553912 4.524300 8.261744 4.172671 6.504559 6.498909 8.180030 4.059682 10.003126 10.765624 0.000000 0.6372883 0.1267577 0.1119778 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= 224 224 224 224 224 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 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= 10440 NPrTT= 53092 LenC2= 8518 LenP2D= 26737. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 3.39D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 221 221 221 221 221 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1781.00510267102 -1781.30209850962 -0.296995838597 -1781.60113736633 -0.299038856719 -1777.48182821970 4.119309146632 -1781.48597526361 -4.004147043906 -1781.77285500224 -0.286879738627 -1781.87286140126 -0.100006399020 -1781.96087262676 -0.088011225503 -1781.96414008977 -0.003267463016 -1781.96545454010 -0.001314450324 -1781.96553088556 -0.000076345467 -1781.96554267801 -0.000011792446 -1781.96554575666 -0.000003078655 -1781.96524759056 0.000298166108 -1781.96524752426 0.000000066296 -1781.96524791361 -0.000000389351 -1781.96524810520 -0.000000191584 -1781.96524814428 -0.000000039081 -1781.96524814566 -0.000000001385 -1781.96524814581 -0.000000000149 -1781.96524814579 0.000000000018 -1781.96524814582 -0.000000000028 -1781.96524815 22 1.779209448302e+03 -8.024498730444e+03 2.551342829188e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777320. IVT= 182862 IEndB= 182862 NGot= 939524096 MDV= 574071329 LenX= 574071329 LenY= 574017064 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.79922921e-01 1.68808903e+00 8.05416193e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 16 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.049851896 0.050666090 -0.027647632 -0.072126756 0.024529294 0.034099448 -0.005552822 0.027958952 0.004074880 -0.021224196 -0.009887197 -0.001908633 -0.039135969 0.023202331 -0.072879007 0.040999479 0.027179833 0.071242857 0.040017326 -0.166389387 0.010147648 -0.102847047 0.065097349 0.104765366 0.109737732 0.075756187 -0.104522160 -0.035378511 -0.161979086 -0.011809302 0.001625630 -0.010182414 0.000077511 0.003209788 0.016978150 -0.000393681 0.044285210 -0.008051545 -0.009757553 -0.051516722 -0.012372263 0.008927764 0.010740170 -0.008714135 0.000668345 -0.012727193 -0.005341914 -0.000479082 0.011511762 0.007498501 -0.001094005 -0.004967469 -0.000503388 0.000484114 -0.007035724 0.029790644 -0.000705368 0.016228897 0.033784571 0.001614799 0.003182064 -0.005754139 -0.000270549 -0.004318670 -0.005714569 0.000155425 0.002666133 0.003358845 0.000021151 0.000309618 0.005817912 -0.000016259 0.024759118 -0.005329741 -0.005377017 -0.002717632 0.016722856 0.000095016 0.001359916 -0.004278834 -0.004902007 -0.000936028 -0.003842903 0.005387930 0.166389387 0.042272496 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1782.12805552537 -1782.12807002301 -0.000014497638 -1782.12806400745 0.000006015551 -1782.12807042704 -0.000006419590 -1782.12807065042 -0.000000223373 -1782.12807067150 -0.000000021084 -1782.12807068442 -0.000000012920 -1782.12807068590 -0.000000001475 -1782.12807068597 -0.000000000071 -1782.12807068598 -0.000000000014 -1782.12807068596 0.000000000022 -1782.12807069 11 1.775772896035e+03 -7.860445642777e+03 2.472373381090e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777320. IVT= 182862 IEndB= 182862 NGot= 939524096 MDV= 574071329 LenX= 574071329 LenY= 574017064 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74106 1.22734 0.97810 1.00488 1.15215 0.58337 1.79708 1.79713 1.79568 0.20917 0.20836 0.20910 0.69987 0.70785 0.68191 0.44471 0.34778 0.39588 0.74107 1.22732 0.97833 1.00462 1.15739 0.56083 1.79775 1.79703 1.79494 0.20877 0.20792 0.21016 0.71153 0.71205 0.66091 0.46138 0.29943 0.47681 1.13228 0.85944 0.94801 0.89578 1.00514 1.18417 1.27319 0.19467 0.39510 0.50141 1.13225 0.85951 0.94168 0.90153 1.09831 1.05703 1.31361 0.35962 0.27513 0.52574 1.13265 0.85916 0.96663 0.96413 1.24208 1.06826 1.02780 0.51048 0.33856 0.42933 1.13266 0.85918 0.96687 0.95852 1.15140 1.25860 0.92659 0.43629 0.50639 0.35094 1.13288 0.85883 0.98600 1.01301 1.20047 0.85123 1.20698 0.47962 0.29165 0.47776 1.13290 0.85884 0.98529 1.01402 1.12220 1.20330 0.92648 0.43519 0.47805 0.33134 1.13283 0.85892 0.97721 1.01024 1.05392 1.04287 1.17529 0.41610 0.38286 0.47523 1.13291 0.85881 0.98855 1.01366 1.23491 0.87651 1.13855 0.48757 0.30296 0.43198 1.17429 0.81385 0.75062 0.44499 0.90990 0.90555 0.81182 -0.07976 -0.37785 0.21509 1.17438 0.81383 0.75988 0.43613 0.92735 0.91233 0.75774 -0.11304 -0.37032 0.19643 1.17435 0.81382 0.73633 0.67445 0.84618 0.87955 0.87049 0.04193 0.03488 0.25904 1.17434 0.81386 0.73504 0.66030 0.81175 0.88462 0.90587 0.02850 0.00563 0.28121 1.17436 0.81389 0.75441 0.58667 0.90724 0.96850 0.73973 0.07171 0.19003 0.20039 1.17437 0.81388 0.75406 0.59451 0.90505 0.97528 0.73374 0.06958 0.19295 0.20605 1.17428 0.81402 0.74583 0.57811 0.89415 0.94531 0.80549 0.11182 0.20786 0.24968 1.17426 0.81405 0.74074 0.57428 0.89719 0.93119 0.82241 0.12040 0.20847 0.26919 1.17444 0.81391 0.77421 0.30667 0.86394 0.87223 0.79572 -0.02897 -0.09541 0.17509 1.17443 0.81389 0.77274 0.29624 0.81367 0.90692 0.81317 -0.03220 -0.19014 0.17684 0.50554 0.20102 0.50325 0.19134 0.50803 0.21135 0.51021 0.23450 0.44597 0.16483 0.47406 0.13638 0.46823 0.13416 0.47021 0.13543 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 S S O O O O O O O O C C C C C C C C C C H H H H H H H H 1.018587 0.991761 -0.389187 -0.464409 -0.539070 -0.547441 -0.498422 -0.487604 -0.525465 -0.466401 0.431520 0.505286 -0.331023 -0.301127 -0.406928 -0.419453 -0.526553 -0.552163 0.348153 0.454441 0.293438 0.305413 0.280619 0.255292 0.389200 0.389557 0.397617 0.394362 0.00000 8.33942469e-01 2.40838432e+00 2.51172618e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1197 6.1215 0.6384 6.5095 -157.1684 -127.3273 -138.0339 -31.3235 14.5063 -8.4208 -16.3252 13.5159 2.8093 -31.3235 14.5063 -8.4208 85.3549 140.5606 -0.0419 -26.4870 111.0501 36.5415 33.6241 19.3402 11.0069 -14.8721 -9619.8819 -1686.6372 -449.1992 -715.7852 398.7099 -320.1428 12.3694 -106.4841 43.4020 -1828.1504 -1620.7607 -358.0922 -178.6766 13.8446 -102.3248 0 -1782.1280707 5.028E-9 1.919E-5 -12.1373901,10.0487309,2.0886592,-23.2882474,10.7850545,-6.2606911 C01 [X(C10H8O8S2)] 0.8339425 2.4083843 0.2511726 @ -0.000017481 0.000054892 0.000040053 -0.000029424 0.000040213 -0.000001950 0.000005734 -0.000002177 -0.000000910 0.000024393 -0.000022249 -0.000031792 -0.000002777 0.000040406 0.000048431 -0.000003940 -0.000009856 0.000019368 0.000007586 -0.000011291 -0.000026257 -0.000001314 -0.000007948 -0.000025678 0.000012482 0.000008999 -0.000009286 0.000001072 -0.000032271 -0.000014076 0.000004453 0.000013445 0.000000159 -0.000004668 -0.000005643 0.000003963 0.000048252 -0.000025406 0.000010840 0.000023713 -0.000000673 -0.000000287 -0.000006997 -0.000002742 -0.000003531 -0.000008435 -0.000019388 -0.000012966 0.000003429 0.000002492 0.000000607 0.000011453 -0.000003256 -0.000011750 -0.000008803 -0.000006069 0.000000127 -0.000063264 0.000020960 0.000012251 0.000001302 0.000000547 -0.000001270 -0.000003959 0.000002122 0.000001486 -0.000001898 0.000000441 0.000003258 0.000001308 0.000000914 0.000003670 -0.000001624 0.000006940 0.000000669 -0.000005194 0.000005879 0.000023612 0.000010021 -0.000050130 -0.000027551 0.000004579 0.000000847 -0.000001190 312.23219999999986 AuxInfo=1/0/N:17,18,15,16,12,11,19,20,14,13,3,4,6,9,10,5,7,8,2,1/E:(1,2)(3,4)(7,8)(9,10)(11,12)(13,16)(14,15,17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1,17.1,18.1/rA:28SSOOOOO1O1O1O1C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s1;s2;s1;s1;s2;s2;;s11;s1;s2;s11s14;s11s13;s12;s12;s3s14s17;s4s13s18;s15;s16;s17;s18;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000081588 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H8O8S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 312.23219999999986 0 1 AuxInfo=1/0/N:17,18,15,16,12,11,19,20,14,13,3,4,6,9,10,5,7,8,2,1/E:(1,2)(3,4)(7,8)(9,10)(11,12)(13,16)(14,15,17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1,17.1,18.1/rA:28SSOOOOO1O1O1O1C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s1;s2;s1;s1;s2;s2;;s11;s1;s2;s11s14;s11s13;s12;s12;s3s14s17;s4s13s18;s15;s16;s17;s18;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4930.inp" -scrdir="/scratch/" chk=000081588-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000081588 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 32 32 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 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| 0.000093 0.000030 0.013709 0.004327 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.270028e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1830.1713170766 232 536 232 82 82 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 0 312.23219999999986 AuxInfo=1/0/N:17,18,15,16,12,11,19,20,14,13,3,4,6,9,10,5,7,8,2,1/E:(1,2)(3,4)(7,8)(9,10)(11,12)(13,16)(14,15,17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1,17.1,18.1/rA:28SSOOOOO1O1O1O1C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s1;s2;s1;s1;s2;s2;;s11;s1;s2;s11s14;s11s13;s12;s12;s3s14s17;s4s13s18;s15;s16;s17;s18;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.060375 0.000000 8.302254 3.172595 0.000000 3.002632 8.279284 7.346660 0.000000 1.842936 9.071921 8.998999 2.888633 0.000000 8.323360 1.845200 3.910829 8.651681 9.613365 0.000000 1.609799 7.887116 8.717886 4.514463 2.758622 8.191602 0.000000 1.613917 8.984322 9.047351 3.215802 2.827836 8.966705 2.810831 0.000000 9.332342 1.640665 2.665994 9.141564 10.190149 2.824778 9.294068 10.253516 0.000000 8.117276 1.610100 4.640733 8.824657 9.107788 2.816440 7.632786 9.191410 2.812476 0.000000 4.155434 4.118936 4.255709 4.239640 5.113306 4.640486 4.468596 5.095019 5.229060 4.615628 0.000000 4.706289 4.662147 3.705011 3.766706 5.387739 5.193647 5.413277 5.451848 5.394421 5.502013 1.454501 0.000000 1.882276 6.509542 6.445767 2.400381 2.860305 6.873334 2.813643 2.876332 7.652214 6.801629 2.427598 2.825193 0.000000 6.547149 1.855324 2.496277 6.461729 7.480280 2.771076 6.638169 7.445478 2.814532 2.898919 2.427034 2.807255 4.854325 0.000000 5.296319 2.780205 3.768932 5.663459 6.331952 3.430754 5.273091 6.265699 4.069845 3.215925 1.423915 2.480286 3.738873 1.390669 0.000000 2.811214 5.265290 5.686905 3.691990 3.948625 5.666649 3.046597 3.886621 6.523394 5.456863 1.431893 2.494816 1.382992 3.747450 2.490150 0.000000 6.128859 4.142371 2.386540 4.960594 6.753397 4.753389 6.784508 6.828410 4.482539 5.287792 2.487393 1.422875 4.247875 2.426913 2.848787 3.790837 0.000000 4.171268 6.096618 4.878069 2.469981 4.589256 6.555492 5.245182 4.739573 6.788520 6.886687 2.488923 1.434884 2.439880 4.241845 3.783807 2.856678 2.492124 0.000000 6.954855 2.855178 1.374465 6.214941 7.714124 3.619348 7.345088 7.741923 3.086710 4.155429 2.881886 2.469232 5.114522 1.443918 2.497333 4.313478 1.403606 3.782968 0.000000 2.872664 6.886070 6.128903 1.398302 3.285781 7.283387 4.123640 3.451168 7.789759 7.442484 2.846265 2.455390 1.430831 5.077797 4.269906 2.464951 3.761208 1.393856 4.924525 0.000000 5.382113 2.879887 4.656667 6.285066 6.524492 3.437853 5.034956 6.407465 4.397047 2.784432 2.192785 3.481243 4.112379 2.162829 1.095716 2.738415 3.944303 4.676954 3.484260 4.929468 0.000000 2.901426 5.363175 6.344708 4.548955 4.190468 5.714642 2.541474 4.052673 6.777095 5.258038 2.206880 3.497367 2.149474 4.134088 2.752420 1.096068 4.689095 3.952369 4.981808 3.452012 2.544583 0.000000 6.769979 4.993446 2.569910 5.131907 7.236461 5.561982 7.590652 7.358342 5.052377 6.234792 3.488296 2.196377 4.912091 3.413771 3.942632 4.686425 1.094145 2.748451 2.138796 4.135535 5.037959 5.654898 0.000000 5.037353 6.719311 4.986609 2.745071 5.237581 7.181170 6.231099 5.446715 7.195921 7.650371 3.482147 2.190933 3.440363 4.884399 4.666558 3.953334 2.724417 1.096777 4.124318 2.165117 5.633450 5.048927 2.523249 0.000000 8.880062 2.601793 1.017764 8.175358 9.634513 3.469183 9.137241 9.688857 1.720972 4.067687 4.741616 4.450924 7.065836 2.581416 3.964631 6.158676 3.251238 5.723355 1.986703 6.903932 4.675984 6.678233 3.566615 5.926242 0.000000 3.977887 8.647196 7.353022 0.988275 3.765519 9.007060 5.500223 4.019080 9.369040 9.332544 4.762254 4.004600 3.255958 6.798334 6.168710 4.450016 4.999803 2.582803 6.344735 1.998520 6.901360 5.386868 4.958015 2.441257 8.249715 0.000000 2.310432 9.333076 8.924639 2.184437 1.005582 9.839235 3.575973 2.874505 10.358435 9.530534 5.270148 5.278728 2.984867 7.640378 6.594880 4.257294 6.599086 4.256957 7.692916 2.963525 6.933887 4.710279 6.944406 4.732954 9.642246 2.946487 0.000000 9.180865 2.359626 4.655204 9.632230 10.499446 1.002526 8.944597 9.826560 3.094380 2.989509 5.584011 6.185385 7.796452 3.672185 4.317425 6.553804 5.718055 7.553912 4.524300 8.261745 4.172671 6.504559 6.498910 8.180030 4.059681 10.003127 10.765624 0.000000 C10H8O8S2 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 0 312.23219999999986 AuxInfo=1/0/N:17,18,15,16,12,11,19,20,14,13,3,4,6,9,10,5,7,8,2,1/E:(1,2)(3,4)(7,8)(9,10)(11,12)(13,16)(14,15,17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1,17.1,18.1/rA:28SSOOOOO1O1O1O1C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s1;s2;s1;s1;s2;s2;;s11;s1;s2;s11s14;s11s13;s12;s12;s3s14s17;s4s13s18;s15;s16;s17;s18;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6372883 0.1267577 0.1119778 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= 10440 NPrTT= 53092 LenC2= 8518 LenP2D= 26737. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 3.39D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 221 221 221 221 221 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1781.07685032509 -1781.20717116201 -0.130320836916 -1775.62608621559 5.581084946414 -1781.36466575631 -5.738579540723 -1781.24409038654 0.120575369774 -1782.04962830439 -0.805537917853 -1782.10153596362 -0.051907659222 -1782.11613754000 -0.014601576382 -1782.12523797423 -0.009100434230 -1782.12761259547 -0.002374621246 -1782.12779645201 -0.000183856536 -1782.12783010809 -0.000033656076 -1782.12787195639 -0.000041848306 -1782.12790923873 -0.000037282333 -1782.12792849885 -0.000019260127 -1782.12793880037 -0.000010301512 -1782.12806121154 -0.000122411178 -1782.12806091899 0.000000292557 -1782.12806133869 -0.000000419704 -1782.12806152338 -0.000000184689 -1782.12806173757 -0.000000214195 -1782.12806174906 -0.000000011481 -1782.12806175108 -0.000000002023 -1782.12806175131 -0.000000000229 -1782.12806175134 -0.000000000036 -1782.12806175132 0.000000000023 -1782.12806175 26 1.775772998686e+03 -7.860445761327e+03 2.472373383813e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777696. IVT= 183238 IEndB= 183238 NGot= 939524096 MDV= 574070953 LenX= 574070953 LenY= 574016688 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= 27028 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= 939523580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371603086. 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= 27028 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= 1.41D-14 1.15D-09 XBig12= 1.05D+03 1.65D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.41D-14 1.15D-09 XBig12= 3.44D+02 2.34D+00. 84 vectors produced by pass 2 Test12= 1.41D-14 1.15D-09 XBig12= 1.59D+00 1.62D-01. 84 vectors produced by pass 3 Test12= 1.41D-14 1.15D-09 XBig12= 2.77D-03 6.10D-03. 82 vectors produced by pass 4 Test12= 1.41D-14 1.15D-09 XBig12= 1.49D-06 1.11D-04. 25 vectors produced by pass 5 Test12= 1.41D-14 1.15D-09 XBig12= 1.86D-10 1.49D-06. 3 vectors produced by pass 6 Test12= 1.41D-14 1.15D-09 XBig12= 4.31D-14 2.76D-08. 2 vectors produced by pass 7 Test12= 1.41D-14 1.15D-09 XBig12= 2.49D-16 1.31D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 448 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 333.435 -6.196 192.243 -2.549 2.874 108.680 673.171 3.865 490.420 -29.489 29.927 280.171 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2032.600S 2017-06-13T08:25:29.000+02:00 -88.36042 -88.33413 -18.85675 -18.83753 -18.82348 -18.82134 -18.82113 -18.80830 -18.79286 -18.79158 -10.03698 -10.03168 -10.00405 -9.99121 -9.98015 -9.97811 -9.97451 -9.97207 -9.96182 -9.95104 -7.95070 -7.92412 -5.97030 -5.96932 -5.96792 -5.94367 -5.94267 -5.94155 -1.04313 -1.03626 -1.01404 -1.00911 -0.95368 -0.93805 -0.92761 -0.91035 -0.85864 -0.81805 -0.77114 -0.74967 -0.72712 -0.68839 -0.66462 -0.63237 -0.60897 -0.60387 -0.56479 -0.54270 -0.53349 -0.51608 -0.50504 -0.49642 -0.47362 -0.46188 -0.45653 -0.44709 -0.44091 -0.43076 -0.42944 -0.41978 -0.41060 -0.40950 -0.39977 -0.38457 -0.36891 -0.36407 -0.35857 -0.35036 -0.32260 -0.31871 -0.31205 -0.30919 -0.29863 -0.29311 -0.28572 -0.28349 -0.28049 -0.27320 -0.26576 -0.25863 -0.25631 -0.23491 -0.15610 -0.13088 -0.12632 -0.10785 -0.08135 -0.06321 -0.05930 -0.05445 -0.03094 -0.02280 -0.01556 -0.00113 0.02212 0.03005 0.05826 0.07200 0.07509 0.08026 0.09268 0.09666 0.12248 0.12510 0.14093 0.16579 0.18795 0.19258 0.20073 0.21192 0.21785 0.24140 0.25061 0.25932 0.26993 0.27596 0.29822 0.30280 0.30974 0.31415 0.32041 0.32313 0.32576 0.33667 0.35022 0.35452 0.35937 0.37348 0.37685 0.37793 0.38382 0.38662 0.40311 0.41507 0.42208 0.43977 0.46362 0.47114 0.48112 0.48670 0.49401 0.49941 0.50720 0.51878 0.53985 0.55712 0.56300 0.56769 0.57491 0.59058 0.59240 0.60655 0.61583 0.62173 0.63249 0.63819 0.65612 0.65972 0.69704 0.70237 0.71058 0.72567 0.72928 0.73696 0.74764 0.74957 0.76692 0.77344 0.77931 0.79224 0.79790 0.80679 0.81668 0.83590 0.84549 0.86449 0.89385 0.90640 0.93349 0.94995 0.95422 0.96931 0.99889 1.00540 1.02475 1.03390 1.03914 1.05827 1.07254 1.08686 1.11156 1.14994 1.26108 1.27980 1.28870 1.30831 1.32866 1.33731 1.39127 1.41864 1.55914 1.62866 1.68073 1.72688 4.97322 5.01513 5.01889 5.04009 5.04959 5.07372 7.27060 7.34180 22.19351 22.39748 22.49529 22.54353 22.55335 22.64144 22.66189 22.69483 22.71516 22.74400 41.32149 41.35415 41.37750 41.40872 41.41750 41.45102 41.46493 41.50737 191.50084 191.58249 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 S S O O O O O O O O C C C C C C C C C C H H H H H H H H 1.018547 0.991635 -0.389184 -0.464400 -0.539077 -0.547439 -0.498429 -0.487633 -0.525461 -0.466390 0.431473 0.505245 -0.330945 -0.300951 -0.406905 -0.419426 -0.526524 -0.552169 0.348063 0.454437 0.293445 0.305429 0.280610 0.255295 0.389218 0.389551 0.397619 0.394367 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 S S O O O O O O O O C C C C C C C C C C 1.018547 0.991635 0.000034 -0.074850 -0.141457 -0.153072 -0.498429 -0.487633 -0.525461 -0.466390 0.431473 0.505245 -0.330945 -0.300951 -0.113460 -0.113997 -0.245915 -0.296874 0.348063 0.454437 0.00000 8.90040600e-01 2.35535909e+00 4.68120119e-01 3.33434998e+02 -6.19624931e+00 1.92243451e+02 -2.54936932e+00 2.87415416e+00 1.08679795e+02 -3.4373 0.0011 0.0016 0.0019 2.7243 5.8011 33.6055 40.7709 62.0727 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 33.5969 40.7640 62.0704 74.1490 88.6175 131.6620 133.4852 143.5629 181.1676 190.7008 195.1063 227.7936 241.1138 253.8066 269.5456 285.6672 288.5015 299.0332 311.0768 336.9249 339.6028 356.0974 365.4131 383.1890 407.8888 423.1214 445.0492 452.6830 479.1748 485.2397 529.4797 550.6967 570.9998 573.8925 640.3045 666.8803 705.3074 716.7631 762.0133 771.4577 789.0383 793.3671 811.1327 842.8463 847.1135 886.2764 923.8903 946.4549 948.1537 963.1649 973.8318 981.9680 1058.5939 1115.9514 1132.8679 1176.9643 1218.8868 1230.2729 1246.4229 1270.1293 1308.5179 1333.0983 1421.7743 1431.9741 1454.3312 1465.8764 1512.3664 1578.7124 1608.7398 1635.3612 3057.4142 3130.9759 3145.0782 3146.4816 3164.8212 3420.7609 3470.8410 3602.4683 9.1123 10.2560 9.6244 6.4646 12.0794 6.3188 7.6481 7.8114 6.0400 6.3556 2.5233 6.3058 7.4516 5.4508 4.1183 3.2564 5.2385 3.4435 5.4953 6.4715 2.4714 3.3046 1.6202 5.6163 9.7328 7.2900 5.9686 3.9616 2.7992 5.9652 10.1101 10.0545 12.9699 5.8368 7.6706 10.9004 3.6140 7.3847 1.5146 1.4624 6.5740 5.7030 6.5904 8.3646 1.6878 1.3681 1.9439 6.8824 1.7565 7.2352 4.8949 3.5662 1.1859 1.4374 1.4044 1.3622 1.4496 2.0904 3.3960 1.6331 2.8089 2.1049 6.2419 3.4913 4.6424 2.8130 3.6295 6.6253 6.8731 6.8465 1.0690 1.0921 1.0932 1.0926 1.0921 1.0653 1.0661 1.0665 0.0061 0.0100 0.0218 0.0209 0.0559 0.0645 0.0803 0.0949 0.1168 0.1362 0.0566 0.1928 0.2552 0.2069 0.1763 0.1566 0.2569 0.1814 0.3133 0.4328 0.1679 0.2469 0.1275 0.4859 0.9541 0.7690 0.6965 0.4783 0.3787 0.8275 1.6699 1.7965 2.4915 1.1326 1.8529 2.8562 1.0592 2.2353 0.5182 0.5128 2.4114 2.1150 2.5547 3.5010 0.7136 0.6331 0.9776 3.6323 0.9304 3.9546 2.7350 2.0260 0.7830 1.0547 1.0619 1.1118 1.2689 1.8642 3.1085 1.5523 2.8336 2.2040 7.4341 4.2180 5.7852 3.5614 4.8912 9.7289 10.4803 10.7882 5.8878 6.3079 6.3708 6.3733 6.4451 7.3444 7.5671 8.1545 2.5240 0.3849 2.8485 3.1398 3.6299 6.4178 2.6020 4.9456 6.5487 8.0530 17.0947 6.9433 4.5080 27.0552 20.5941 12.3390 14.3735 73.4107 2.6690 16.7361 56.2062 33.0193 91.2441 147.9248 59.7053 9.7164 7.8668 16.7210 27.5202 144.3985 106.7164 34.2673 165.4105 31.8106 19.3408 20.3541 0.2338 0.3996 64.4437 69.0112 29.5001 79.0665 43.4929 85.0273 32.2444 2.7651 53.6894 76.9912 39.3531 102.2342 46.6533 3.2251 98.5153 100.6329 223.0969 17.6023 124.0027 56.5425 10.1319 2.4376 20.7040 133.5224 5.3730 51.0588 67.3527 57.4289 31.0200 23.6988 25.2270 348.6904 505.1306 6.4314 4.6830 7.3558 0.7271 57.4156 65.3247 99.7719 16 16 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.01 0.00 -0.08 0.00 -0.01 0.01 0.01 -0.04 -0.08 0.01 0.00 0.15 0.01 0.13 -0.02 0.19 0.36 0.06 -0.02 0.04 -0.21 -0.03 -0.13 -0.06 -0.05 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