Gaussian 09 GINC-KIMIK2021 CBGUSER 000251745 EM64L-G09RevD.01 8-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 278.28529999999984 0 1 AuxInfo=1/0/N:16,13,19,17,18,14,15,11,12,7,8,9,10,6,5,3,4,2,1/E:(4,5)(6,7)(8,9)(10,11)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.1,17.1,18.3/rA:34SS3O1O1N2C3C3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;s1;s1;s1s2;s1;s6;s6;;s2;s7s9;s8s9;s2;s10;s10;s9;s14;s15;s17s18;s7;s8;s11;s12;s13;s13;s13;s14;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2189.inp" -scrdir="/scratch/" chk=000251745.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000251745 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 32 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 2 2 6 6 7 7 8 8 9 9 9 10 10 11 12 13 13 13 14 14 15 15 16 16 16 17 17 18 18 19 3 4 5 6 5 10 13 7 8 11 20 12 21 11 12 16 14 15 22 23 24 25 26 17 27 18 28 29 30 31 19 32 19 33 34 1.4623 1.4677 1.668 1.7248 1.588 1.7787 1.8054 1.399 1.398 1.3949 1.0969 1.3962 1.0946 1.4061 1.4051 1.4929 1.3913 1.4002 1.0875 1.0876 1.1118 1.0922 1.0947 1.4024 1.1047 1.3963 1.0899 1.0986 1.0986 1.1013 1.3959 1.0899 1.4018 1.0882 1.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 5 5 10 1 1 1 7 6 6 11 6 6 12 11 11 12 2 2 14 7 7 9 8 8 9 2 2 2 24 24 25 10 10 17 10 10 18 9 9 9 29 29 30 14 14 19 15 15 19 17 17 18 1 1 1 1 1 1 2 2 2 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 4 5 6 5 6 6 10 13 13 2 7 8 8 11 20 20 12 21 21 12 16 16 14 15 15 9 22 22 9 23 23 24 25 26 25 26 26 17 27 27 18 28 28 29 30 31 30 31 31 19 32 32 19 33 33 18 34 34 116.0506 108.4594 110.028 107.5166 109.773 104.323 112.275 108.6355 98.4238 134.7244 119.6977 120.3268 119.9755 120.2029 119.8517 119.9445 120.1478 120.1877 119.6642 119.6245 120.1837 120.1868 123.4234 115.6492 120.8075 120.0043 119.8805 120.1151 120.0448 119.8285 120.1267 112.4922 113.4704 109.7765 106.5388 105.635 108.5478 119.4052 121.7995 118.7951 119.6148 120.9939 119.3911 112.4624 112.5114 110.5419 106.971 107.0132 107.0178 120.2104 119.4344 120.3551 119.9457 120.0982 119.956 120.0153 120.1235 119.8612 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 3 4 6 3 3 4 4 5 5 10 13 5 5 13 13 5 5 5 10 10 10 1 1 8 8 1 1 7 7 6 6 20 20 6 6 21 21 12 12 16 16 11 11 16 16 11 11 11 12 12 12 2 2 15 15 2 2 14 14 10 10 27 27 10 10 28 28 14 14 32 32 15 15 33 33 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 5 5 5 6 6 6 6 6 6 5 5 10 10 10 10 13 13 13 13 13 13 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 16 16 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 2 2 2 7 8 7 8 7 8 1 1 14 15 14 15 24 25 26 24 25 26 11 20 11 20 12 21 12 21 9 22 9 22 9 23 9 23 7 22 7 22 8 23 8 23 29 30 31 29 30 31 17 27 17 27 18 28 18 28 19 32 19 32 19 33 19 33 18 34 18 34 17 34 17 34 81.4817 -44.7359 -161.2687 -134.0406 45.9345 -5.1555 174.8197 109.7983 -70.2265 -67.8387 39.9316 8.3818 -167.6587 -105.8068 78.1527 -20.7856 -141.8281 96.5277 96.2361 -24.8063 -146.4505 179.8275 0.1713 -0.1477 -179.804 -179.8957 -0.121 0.0794 179.8542 0.1952 -179.7098 179.8511 -0.0538 -0.0592 179.8549 -179.8351 0.0789 -0.1739 179.7308 -179.3586 0.5461 0.1061 -179.8078 179.2908 -0.6231 -150.2191 -29.3384 90.2404 30.6008 151.4815 -88.9397 -176.1645 3.9444 -0.3206 179.7883 176.5468 -3.3052 0.3942 -179.4578 0.0633 -179.777 179.9577 0.1173 -0.2089 179.8961 179.6455 -0.2495 0.1177 -179.9136 179.9565 -0.0748 -0.044 179.9872 179.8512 -0.1176 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 204 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 34 34 34 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= 11628 NPrTT= 57733 LenC2= 9816 LenP2D= 30161. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 7.38D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00135 0.00221 0.00742 0.00859 0.01551 0.01703 0.01796 0.01915 0.02013 0.02066 0.02073 0.02084 0.02096 0.02103 0.02108 0.02110 0.02114 0.02120 0.02127 0.02135 0.02182 0.02244 0.02671 0.04175 0.06661 0.07156 0.07299 0.07434 0.07958 0.10388 0.12350 0.12821 0.13371 0.15331 0.15876 0.15943 0.15987 0.15998 0.15999 0.16000 0.16000 0.16000 0.16001 0.16002 0.16009 0.16073 0.16125 0.16861 0.18466 0.19731 0.20683 0.21878 0.21999 0.22044 0.22058 0.23159 0.23716 0.23973 0.24350 0.24934 0.25042 0.25960 0.31717 0.32479 0.33239 0.33436 0.33547 0.33831 0.33838 0.34015 0.34240 0.34294 0.34551 0.34822 0.34841 0.34908 0.35043 0.35097 0.35099 0.37549 0.40100 0.41475 0.41735 0.41798 0.43297 0.45045 0.45366 0.45642 0.45842 0.46020 0.46215 0.46697 0.51201 0.53443 0.85948 0.88257 RFO step: Lambda=-5.64113803D-08. 1 2 0.00093965 0.00000043 0.00000025 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 R30 R31 R32 R33 R34 R35 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 3.10774 3.10913 3.58541 3.55187 3.36919 3.60234 3.64438 2.65188 2.65172 2.66822 2.06838 2.66887 2.06828 2.68427 2.68369 2.86873 2.65819 2.66790 2.07151 2.07147 2.07557 2.07924 2.07660 2.67735 2.07832 2.67198 2.07189 2.08605 2.08600 2.09256 2.67145 2.06953 2.67354 2.06972 2.07018 2.04587 1.98253 1.86789 1.94978 1.89918 1.67771 2.00877 1.94730 1.72788 2.02377 2.06397 2.06581 2.15315 2.05593 2.10045 2.12663 2.05550 2.09833 2.12921 2.07263 2.10477 2.10549 2.13268 2.00697 2.14263 2.11442 2.08330 2.08546 2.11473 2.08266 2.08580 1.89417 1.84378 1.84246 1.98289 1.93419 1.95742 2.05461 2.12617 2.10240 2.06975 2.11436 2.09899 1.94734 1.94695 1.93373 1.88765 1.87213 1.87266 2.10869 2.07639 2.09811 2.09323 2.08813 2.10177 2.09721 2.09407 2.09187 1.46081 -0.90110 -2.87457 -2.69239 0.42589 -0.46594 2.65234 1.54898 -1.61592 -1.16574 0.78504 0.38089 -2.71592 -1.69653 1.48985 -0.89714 -3.02948 1.17717 1.22562 -0.90672 -2.98326 3.11905 -0.00229 0.00202 -3.11932 -3.12147 0.00155 -0.00447 3.11855 0.00249 3.14145 3.12350 -0.02072 0.00249 -3.13818 -3.12018 0.02233 -0.00430 3.13992 -3.12024 0.02398 0.00174 -3.14078 3.11766 -0.02485 -2.62691 -0.51347 1.57161 0.54082 2.65427 -1.54384 -3.11400 0.02476 -0.02068 3.11808 3.12142 -0.00606 0.02490 -3.10259 0.00389 -3.13722 -3.13491 0.00717 -0.01208 3.13997 3.11553 -0.01560 0.00798 3.14097 -3.13411 -0.00112 -0.00377 -3.13677 3.12728 -0.00572 -0.00001 0.00005 -0.00009 0.00001 0.00011 -0.00005 -0.00002 -0.00001 0.00001 0.00001 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 0.00000 -0.00001 -0.00001 0.00002 0.00003 0.00000 -0.00004 0.00001 -0.00001 0.00000 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 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 -0.00002 -0.00027 0.00002 0.00016 -0.00011 0.00024 -0.00001 -0.00001 -0.00004 0.00001 -0.00003 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00002 -0.00004 0.00001 -0.00005 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00004 -0.00006 -0.00002 0.00015 -0.00003 -0.00014 0.00002 -0.00008 0.00000 0.00008 0.00001 0.00004 -0.00004 0.00003 -0.00002 -0.00002 0.00002 0.00000 -0.00002 -0.00003 0.00003 0.00000 0.00008 -0.00001 -0.00007 0.00000 -0.00002 0.00002 0.00002 -0.00003 0.00002 -0.00011 0.00002 -0.00010 0.00017 -0.00004 0.00004 0.00003 -0.00002 -0.00001 0.00005 -0.00006 0.00001 -0.00003 -0.00003 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 0.00003 -0.00013 -0.00008 0.00047 0.00065 0.00050 0.00068 0.00059 0.00077 0.00018 0.00014 0.00021 0.00018 0.00030 0.00027 0.00034 0.00019 0.00018 0.00033 0.00018 0.00017 0.00008 0.00011 -0.00011 -0.00008 -0.00009 -0.00007 0.00010 0.00012 0.00006 0.00009 0.00003 0.00005 -0.00005 -0.00010 -0.00006 -0.00012 -0.00001 -0.00003 -0.00003 -0.00005 0.00000 0.00006 0.00002 0.00008 0.00006 0.00004 0.00005 0.00004 0.00002 0.00003 -0.00007 -0.00032 -0.00004 -0.00029 0.00006 0.00003 0.00003 0.00000 -0.00002 -0.00004 0.00023 0.00021 0.00003 0.00005 0.00006 0.00008 0.00008 0.00000 0.00010 0.00002 -0.00009 -0.00001 -0.00010 -0.00002 0.00000 0.00005 -0.00025 0.00005 0.00020 -0.00015 -0.00004 -0.00001 0.00003 0.00003 0.00000 0.00002 0.00000 0.00001 0.00001 0.00002 0.00003 0.00002 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00003 0.00000 0.00002 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 0.00001 -0.00007 -0.00002 0.00011 0.00006 0.00003 -0.00010 0.00008 -0.00015 0.00003 0.00000 0.00003 -0.00004 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00004 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00009 -0.00004 0.00003 -0.00005 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00029 -0.00021 -0.00022 0.00010 0.00004 0.00010 0.00005 0.00013 0.00008 0.00005 0.00004 0.00038 0.00029 0.00050 0.00041 -0.00046 -0.00043 -0.00044 -0.00043 -0.00039 -0.00040 0.00016 -0.00003 0.00022 0.00003 -0.00014 -0.00002 -0.00020 -0.00008 -0.00012 -0.00020 0.00007 -0.00001 0.00007 0.00021 -0.00005 0.00010 0.00001 0.00009 -0.00004 0.00003 0.00002 -0.00013 0.00007 -0.00007 0.00013 0.00013 0.00012 0.00007 0.00007 0.00007 -0.00021 -0.00005 -0.00011 0.00005 0.00017 0.00009 0.00008 0.00000 0.00015 0.00012 -0.00001 -0.00004 -0.00008 -0.00010 0.00000 -0.00002 -0.00016 0.00002 -0.00012 0.00006 0.00012 -0.00006 0.00014 -0.00004 -0.00012 0.00004 -0.00051 0.00006 0.00036 -0.00026 0.00020 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00003 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00008 0.00009 0.00020 0.00001 -0.00023 0.00010 -0.00023 0.00002 0.00007 0.00004 0.00000 -0.00003 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00012 -0.00004 -0.00008 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00001 -0.00002 -0.00002 -0.00008 0.00011 -0.00006 0.00006 0.00004 -0.00003 -0.00001 0.00005 -0.00006 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00026 -0.00034 -0.00030 0.00057 0.00070 0.00060 0.00073 0.00072 0.00085 0.00023 0.00017 0.00059 0.00047 0.00081 0.00069 -0.00013 -0.00023 -0.00025 -0.00010 -0.00020 -0.00022 0.00024 0.00008 0.00011 -0.00005 -0.00022 -0.00009 -0.00009 0.00004 -0.00006 -0.00011 0.00010 0.00004 0.00002 0.00011 -0.00011 -0.00002 0.00000 0.00005 -0.00008 -0.00002 0.00002 -0.00007 0.00010 0.00001 0.00018 0.00017 0.00018 0.00011 0.00009 0.00010 -0.00028 -0.00037 -0.00015 -0.00024 0.00024 0.00012 0.00011 0.00000 0.00014 0.00008 0.00022 0.00017 -0.00005 -0.00005 0.00006 0.00006 -0.00008 0.00002 -0.00003 0.00008 0.00004 -0.00006 0.00004 -0.00006 3.10762 3.10917 3.58490 3.55193 3.36955 3.60207 3.64458 2.65186 2.65173 2.66821 2.06839 2.66886 2.06828 2.68426 2.68369 2.86873 2.65821 2.66793 2.07152 2.07147 2.07557 2.07922 2.07660 2.67733 2.07833 2.67195 2.07189 2.08605 2.08600 2.09255 2.67144 2.06953 2.67354 2.06972 2.07018 2.04584 1.98245 1.86798 1.94998 1.89919 1.67748 2.00887 1.94707 1.72790 2.02384 2.06401 2.06581 2.15312 2.05595 2.10045 2.12661 2.05551 2.09833 2.12919 2.07261 2.10480 2.10549 2.13280 2.00693 2.14255 2.11443 2.08328 2.08548 2.11474 2.08263 2.08581 1.89414 1.84376 1.84238 1.98300 1.93412 1.95748 2.05465 2.12614 2.10239 2.06980 2.11430 2.09900 1.94733 1.94694 1.93373 1.88765 1.87213 1.87267 2.10870 2.07637 2.09812 2.09324 2.08813 2.10177 2.09719 2.09408 2.09188 1.46055 -0.90145 -2.87487 -2.69182 0.42658 -0.46534 2.65306 1.54971 -1.61508 -1.16550 0.78522 0.38148 -2.71545 -1.69572 1.49053 -0.89726 -3.02971 1.17691 1.22552 -0.90693 -2.98349 3.11928 -0.00220 0.00212 -3.11937 -3.12170 0.00146 -0.00456 3.11859 0.00243 3.14134 3.12360 -0.02068 0.00251 -3.13807 -3.12029 0.02231 -0.00430 3.13998 -3.12032 0.02396 0.00176 -3.14085 3.11776 -0.02484 -2.62673 -0.51329 1.57179 0.54093 2.65436 -1.54374 -3.11428 0.02439 -0.02083 3.11784 3.12166 -0.00594 0.02501 -3.10259 0.00403 -3.13714 -3.13469 0.00734 -0.01213 3.13992 3.11559 -0.01554 0.00790 3.14099 -3.13413 -0.00104 -0.00373 -3.13683 3.12732 -0.00578 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000109 0.000014 0.004002 0.000940 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.903344e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 2 2 2 6 6 7 7 8 8 9 9 9 10 10 11 12 13 13 13 14 14 15 15 16 16 16 17 17 18 18 19 3 4 5 6 5 10 13 7 8 11 20 12 21 11 12 16 14 15 22 23 24 25 26 17 27 18 28 29 30 31 19 32 19 33 34 1.6445 1.6453 1.8973 1.8796 1.7829 1.9063 1.9285 1.4033 1.4032 1.412 1.0945 1.4123 1.0945 1.4205 1.4201 1.5181 1.4067 1.4118 1.0962 1.0962 1.0983 1.1003 1.0989 1.4168 1.0998 1.414 1.0964 1.1039 1.1039 1.1073 1.4137 1.0951 1.4148 1.0952 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 3 3 3 4 4 5 5 5 10 1 1 1 7 6 6 11 6 6 12 11 11 12 2 2 14 7 7 9 8 8 9 2 2 2 24 24 25 10 10 17 10 10 18 9 9 9 29 29 30 14 14 19 15 15 19 17 17 18 1 1 1 1 1 1 2 2 2 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 4 5 6 5 6 6 10 13 13 2 7 8 8 11 20 20 12 21 21 12 16 16 14 15 15 9 22 22 9 23 23 24 25 26 25 26 26 17 27 27 18 28 28 29 30 31 30 31 31 19 32 32 19 33 33 18 34 34 117.2198 113.5904 107.0222 111.714 108.815 96.1257 115.0942 111.5722 99.0001 115.9534 118.2569 118.3623 123.3664 117.7959 120.3469 121.8466 117.7714 120.2252 121.9945 118.7532 120.5947 120.6355 122.1934 114.9908 122.7634 121.1473 119.3643 119.4882 121.1651 119.3276 119.5073 108.5279 105.6408 105.5651 113.6112 110.8208 112.1521 117.7206 121.8206 120.4586 118.5882 121.1439 120.263 111.5744 111.5518 110.7944 108.1543 107.2651 107.2957 120.819 118.9683 120.2127 119.9335 119.6411 120.4227 120.1613 119.9816 119.8552 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 3 4 6 3 3 4 4 5 5 10 13 5 5 13 13 5 5 5 10 10 10 1 1 8 8 1 1 7 7 6 6 20 20 6 6 21 21 12 12 16 16 11 11 16 16 11 11 11 12 12 12 2 2 15 15 2 2 14 14 10 10 27 27 10 10 28 28 14 14 32 32 15 15 33 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 5 5 5 6 6 6 6 6 6 5 5 10 10 10 10 13 13 13 13 13 13 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 16 16 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 2 2 2 7 8 7 8 7 8 1 1 14 15 14 15 24 25 26 24 25 26 11 20 11 20 12 21 12 21 9 22 9 22 9 23 9 23 7 22 7 22 8 23 8 23 29 30 31 29 30 31 17 27 17 27 18 28 18 28 19 32 19 32 19 33 19 33 18 34 18 34 17 34 17 83.6984 -51.6293 -164.7008 -154.2628 24.4015 -26.6966 151.9677 88.7501 -92.5856 -66.7918 44.9797 21.8236 -155.6105 -97.2039 85.362 -51.4022 -173.5764 67.4466 70.2227 -51.9514 -170.9284 178.7081 -0.1312 0.1155 -178.7239 -178.8472 0.0887 -0.256 178.68 0.1425 179.9921 178.9634 -1.1871 0.1426 -179.8046 -178.7733 1.2795 -0.2463 179.9043 -178.7765 1.3742 0.0995 -179.9534 178.629 -1.4239 -150.5109 -29.4194 90.0467 30.9868 152.0782 -88.4557 -178.419 1.4187 -1.1847 178.6529 178.8445 -0.3473 1.4266 -177.7651 0.2228 -179.7493 -179.6171 0.4108 -0.6922 179.9073 178.5069 -0.8936 0.4572 179.9642 -179.5711 -0.064 -0.2158 -179.7234 179.18 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 278.28529999999984 AuxInfo=1/0/N:16,13,19,17,18,14,15,11,12,7,8,9,10,6,5,3,4,2,1/E:(4,5)(6,7)(8,9)(10,11)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.1,17.1,18.3/rA:34SS3O1O1N2C3C3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;s1;s1;s1s2;s1;s6;s6;;s2;s7s9;s8s9;s2;s10;s10;s9;s14;s15;s17s18;s7;s8;s11;s12;s13;s13;s13;s14;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.005247 0.000000 1.462269 3.644919 0.000000 1.467679 3.376832 2.485423 0.000000 1.667971 1.587967 2.542617 2.531766 0.000000 1.724802 4.237311 2.615477 2.615679 2.679645 0.000000 2.706147 5.086168 3.768889 2.921468 3.664871 1.399039 0.000000 2.713739 4.859409 3.103424 3.905355 3.291352 1.397995 2.422004 0.000000 4.526659 6.720426 5.214157 5.205227 5.199596 2.801876 2.425789 2.426607 0.000000 3.801013 1.778703 3.764842 4.246248 2.797626 5.285347 6.329469 5.753164 7.911095 0.000000 4.005543 6.279347 4.933467 4.313526 4.829915 2.422124 1.394936 2.799267 1.406057 7.571879 0.000000 4.011341 6.096747 4.445240 5.035096 4.552274 2.421667 2.798230 1.396226 1.405142 7.096153 2.429950 0.000000 3.516836 1.805370 4.312734 3.075842 2.759202 4.887053 5.373745 5.876809 7.432958 2.713668 6.670292 7.083527 0.000000 3.667069 2.797468 3.099247 4.290843 3.167812 5.172664 6.345261 5.514190 7.818505 1.391318 7.575951 6.893350 3.682554 0.000000 5.161802 2.698215 5.152682 5.472544 4.036921 6.625076 7.619286 7.076413 9.201239 1.400178 8.853088 8.389376 3.297814 2.427286 0.000000 6.019528 8.133453 6.663828 6.655308 6.639035 4.294762 3.793292 3.794163 1.492946 9.355007 2.513304 2.512558 8.857000 9.266586 10.624635 0.000000 4.973206 4.083784 4.176182 5.549936 4.562262 6.456891 7.658962 6.697226 9.056299 2.412179 8.874743 8.057574 4.830960 1.402429 2.797070 10.484009 0.000000 6.154020 4.013753 5.859761 6.501949 5.199528 7.664769 8.738113 8.027825 10.268360 2.417074 9.981502 9.364569 4.541503 2.802810 1.396261 11.696103 2.423084 0.000000 6.075049 4.562329 5.455679 6.534033 5.412310 7.591916 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6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74091 1.22757 0.97498 1.00613 1.16270 0.38398 1.80007 1.79919 1.79907 0.20840 0.20801 0.20821 0.74950 0.73953 0.73602 0.49702 0.36532 0.34988 0.74108 1.22727 0.97887 1.00445 1.12681 0.71036 1.79276 1.79986 1.80251 0.21029 0.20913 0.20899 0.64652 0.73903 0.76867 0.21622 0.48823 0.55796 1.13251 0.85912 0.95030 1.02065 1.20366 1.21308 0.99859 0.45374 0.45392 0.28605 1.13249 0.85914 0.94874 1.01780 1.23191 0.97495 1.21272 0.48502 0.28402 0.45547 1.15960 0.83051 0.84421 0.93585 0.89160 1.08026 1.03817 0.21716 0.46800 0.34344 1.17420 0.81391 0.75160 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AuxInfo=1/0/N:16,13,19,17,18,14,15,11,12,7,8,9,10,6,5,3,4,2,1/E:(4,5)(6,7)(8,9)(10,11)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.1,17.1,18.3/rA:34SS3O1O1N2C3C3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;s1;s1;s1s2;s1;s6;s6;;s2;s7s9;s8s9;s2;s10;s10;s9;s14;s15;s17s18;s7;s8;s11;s12;s13;s13;s13;s14;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.120797 0.000000 1.644545 3.929118 0.000000 1.645280 3.558642 2.808329 0.000000 1.897318 1.782897 2.966773 2.935404 0.000000 1.879567 4.486168 2.836732 2.869566 2.809568 0.000000 2.828339 5.082796 4.081091 3.156984 3.539448 1.403315 0.000000 2.829778 5.324752 3.102780 4.100187 3.584499 1.403228 2.470706 0.000000 4.680561 6.997939 5.390412 5.431242 5.253631 2.801193 2.467000 2.467252 0.000000 3.908645 1.906274 3.942594 4.443703 3.113747 5.551513 6.441035 6.141748 8.204612 0.000000 4.140969 6.346735 5.205036 4.539224 4.728061 2.410579 1.411959 2.834557 1.420453 7.730158 0.000000 4.142098 6.539113 4.488300 5.232862 4.760465 2.410489 2.834162 1.412305 1.420149 7.484678 2.444435 0.000000 3.582748 1.928521 4.565649 3.073748 3.070227 5.093055 5.371943 6.230683 7.663091 2.916039 6.732397 7.428114 0.000000 3.689679 2.910293 3.148379 4.397748 3.477954 5.360520 6.447111 5.754975 8.031296 1.406652 7.709613 7.146997 3.789469 0.000000 5.289436 2.810874 5.336669 5.693156 4.316011 6.904257 7.727781 7.495115 9.509967 1.411794 9.008511 8.811099 3.568771 2.474117 0.000000 6.198210 8.443868 6.852413 6.894183 6.704013 4.319073 3.856370 3.856928 1.518068 9.683337 2.552882 2.553139 9.117316 9.513016 10.970014 0.000000 4.997299 4.208890 4.171046 5.647300 4.874985 6.639599 7.784830 6.899113 9.261955 2.416614 9.024545 8.280934 4.953298 1.416790 2.830613 10.723065 0.000000 6.263965 4.146077 5.986388 6.697573 5.502588 7.929513 8.866314 8.395769 10.560225 2.429576 10.147929 9.743337 4.790001 2.850388 1.413952 12.024542 2.451492 0.000000 6.140995 4.698917 5.502539 6.675793 5.729719 7.814153 8.889529 8.135170 10.448196 2.795548 10.153517 9.506966 5.368149 2.461302 2.448928 11.911519 1.413668 1.414774 0.000000 2.933619 4.843503 4.400303 2.715003 3.580274 2.172411 1.094540 3.452743 3.467548 6.318210 2.196030 3.928334 4.777799 6.471234 7.538256 4.747063 7.837610 8.732169 8.861023 0.000000 2.933843 5.278765 2.646589 4.401835 3.656625 2.170993 3.451836 1.094488 3.468583 5.769226 3.928604 2.197841 6.348587 5.198251 7.111955 4.748991 6.209672 7.871247 7.478830 4.338979 0.000000 4.999216 7.014864 6.177001 5.136202 5.508507 3.406751 2.170997 3.930754 2.179972 8.520009 1.096198 3.438477 7.221752 8.598156 9.753360 2.755465 9.941985 10.948119 11.030993 2.527228 5.024762 0.000000 5.000580 7.321640 5.079622 6.199020 5.557332 3.406439 3.930336 2.170889 2.179887 8.120456 3.438634 1.096174 8.346202 7.685184 9.426710 2.756356 8.715442 10.273394 9.953665 5.024479 2.529352 4.345397 0.000000 3.094956 2.504342 3.953477 2.302061 3.206560 4.734566 5.071810 5.887283 7.395391 3.152310 6.475023 7.125188 1.098345 3.627490 4.029506 8.874437 4.769099 5.080212 5.388271 4.488077 5.984611 7.003386 8.047382 0.000000 4.567385 2.464546 5.355336 4.071301 3.957451 6.152169 6.470643 7.238885 8.744095 2.928473 7.827979 8.467004 1.100286 3.952759 3.143979 10.199930 4.892379 4.273920 5.026556 5.869687 7.274991 8.308069 9.355505 1.839854 0.000000 3.887146 2.462532 5.150990 3.227435 3.288069 5.083262 5.080367 6.324765 7.423660 3.867866 6.366326 7.386715 1.098887 4.781863 4.475232 8.810571 6.004558 5.766601 6.421598 4.347921 6.618994 6.711769 8.365828 1.808849 1.824828 0.000000 2.845480 3.078066 2.063844 3.728308 3.071980 4.463274 5.625916 4.799200 7.120709 2.195361 6.856341 6.203462 3.931782 1.099798 3.473693 8.600127 2.190111 3.950147 3.457844 5.745895 4.225954 7.784140 6.740176 3.562752 4.361293 4.824955 0.000000 5.780494 2.893949 6.085820 6.079989 4.567607 7.298370 7.974993 7.978057 9.816296 2.190055 9.231423 9.233036 3.541100 3.464968 1.096395 11.246514 3.926768 2.182637 3.444322 7.701613 7.705607 9.893326 9.895340 4.255928 2.973742 4.264978 4.377540 0.000000 6.693585 8.811647 7.204075 7.585357 7.051317 4.841182 4.614248 4.113048 2.180711 9.969665 3.426401 2.721445 9.681111 9.766808 11.229672 1.103890 10.923016 12.238990 12.098550 5.577135 4.841058 3.747876 2.518798 9.487182 10.740558 9.430105 8.871957 11.521663 0.000000 6.691810 8.713738 7.545094 7.247541 7.040616 4.840195 4.106932 4.618042 2.180409 10.109392 2.714083 3.431044 9.304117 10.076089 11.348610 1.103864 11.346167 12.481115 12.478804 4.830638 5.583872 2.505238 3.756390 9.139769 10.382943 8.872830 9.216425 11.527336 1.787856 0.000000 6.652406 9.145906 7.189628 7.230563 7.408270 4.812814 4.349520 4.341197 2.173541 10.309302 3.083413 3.072307 9.695780 10.036630 11.639688 1.107333 11.206942 12.651299 12.453193 5.195601 5.184387 3.194077 3.175722 9.344699 10.789352 9.416238 9.065726 11.974907 1.780546 1.780875 0.000000 5.300222 5.079228 4.170416 5.999038 5.479690 6.852970 8.075422 6.966511 9.392782 3.409187 9.263294 8.325242 5.779822 2.170160 3.925750 10.823146 1.095148 3.444705 2.180809 8.214938 6.177657 10.224234 8.671709 5.438046 5.803905 6.823426 2.504733 5.021854 10.995544 11.530024 11.225060 0.000000 7.307592 4.984655 7.079466 7.681703 6.446560 8.960655 9.856330 9.440727 11.569421 3.424356 11.135396 10.772528 5.530252 3.945603 2.175001 13.024043 3.446018 1.095249 2.184135 9.683704 8.925122 11.907935 11.298356 5.918068 4.861060 6.448463 5.045338 2.508223 13.226052 13.448846 13.678892 4.352888 0.000000 7.123403 5.794126 6.347092 7.650490 6.793360 8.783320 9.897888 9.031330 11.392612 3.891037 11.149354 10.395933 6.406078 3.451052 3.440693 12.843797 2.178617 2.178253 1.095495 9.893470 8.309013 12.047887 10.783518 6.385037 6.006051 7.469676 4.358834 4.348798 13.000376 13.450675 13.357385 2.512203 2.514742 0.000000 0.8074491 0.1404644 0.1320119 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= 219 220 220 221 221 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 11628 NPrTT= 57733 LenC2= 9672 LenP2D= 29496. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 8.73D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 220 222 222 222 222 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1541.62233679931 -1541.53668344602 0.085653353290 -1542.00459757612 -0.467914130107 -1540.04278606529 1.961811510836 -1542.16314173546 -2.120355670174 -1542.27491124398 -0.111769508520 -1542.31712772351 -0.042216479532 -1542.32210777756 -0.004980054049 -1542.32297499095 -0.000867213393 -1542.32301634037 -0.000041349414 -1542.32302094234 -0.000004601966 -1542.32312558071 -0.000104638373 -1542.32312578699 -0.000000206277 -1542.32312583729 -0.000000050310 -1542.32312604411 -0.000000206818 -1542.32312606496 -0.000000020844 -1542.32312606610 -0.000000001140 -1542.32312606632 -0.000000000227 -1542.32312606634 -0.000000000020 -1542.32312606631 0.000000000037 -1542.32312607 20 1.538857630047e+03 -7.015385563768e+03 2.241411244017e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 939524096 MDV= 548272998 LenX= 548272998 LenY= 548216861 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.97086858e-01 -5.64322466e-01 1.03246296e+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 16 16 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005288021 -0.062397132 0.068949143 0.018811505 -0.013689847 0.041486234 0.045278189 -0.037819096 -0.163279157 0.000832990 0.166493054 0.043553288 -0.054546113 -0.060379156 0.012995332 -0.051334187 -0.021337159 0.010926257 0.007162150 0.017576076 0.006430240 0.011064719 -0.010561288 -0.008440936 -0.006711050 -0.001744087 0.003186179 0.029535885 -0.003518054 -0.021823399 -0.000009968 -0.001144124 -0.001602330 0.001899831 0.000479195 -0.000879608 0.001243376 0.059286189 0.014230673 -0.018211036 0.000032822 -0.013617171 0.003708468 -0.000929216 0.008120715 -0.011829915 -0.004032606 0.001493877 -0.001690937 0.000163448 -0.006841889 0.008607699 -0.000074073 0.001583878 0.009587014 -0.001828195 -0.005320905 0.001992775 -0.001183932 -0.000668181 0.001604126 0.000731293 0.000132449 -0.003598634 0.002848156 0.002344147 -0.001427345 -0.004786602 -0.001171379 0.000490514 -0.010908095 -0.002649639 0.007565190 -0.005129410 -0.000486996 -0.000572516 -0.003750744 0.005642023 0.002034765 0.000003158 0.004560859 0.000228214 -0.000547286 0.005670063 0.000696996 -0.003847844 -0.000590875 -0.001049185 0.002875797 0.002551267 -0.002986241 0.000602750 -0.003142737 -0.000724917 -0.000037895 -0.003331743 0.004174992 -0.000518074 0.002490784 0.003460667 -0.000928023 -0.002500464 0.166493054 0.029378460 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1542.43071737776 -1542.43073240759 -0.000015029826 -1542.43073184343 0.000000564162 -1542.43073250539 -0.000000661963 -1542.43073253624 -0.000000030854 -1542.43073255622 -0.000000019973 -1542.43073255766 -0.000000001441 -1542.43073255760 0.000000000056 -1542.43073255767 -0.000000000067 -1542.43073255767 -0.000000000004 -1542.43073256 10 1.536556431062e+03 -6.879938535268e+03 2.175654073757e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 939524096 MDV= 548272998 LenX= 548272998 LenY= 548216861 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= 27966 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.274464 -88.193815 -18.744831 -18.744816 -14.021044 -9.957088 -9.946039 -9.938677 -9.935661 -9.931245 -9.928913 -9.925506 -9.924382 -9.923502 -9.923422 -9.920499 -9.917581 -9.917169 -9.900922 -7.865664 -7.791402 -5.885277 -5.884154 -5.882723 -5.812360 -5.810673 -5.803064 -0.947572 -0.853249 -0.825728 -0.797303 -0.791325 -0.728771 -0.710494 -0.695649 -0.690633 -0.685352 -0.650327 -0.616982 -0.583950 -0.565802 -0.564382 -0.542464 -0.524786 -0.485789 -0.467459 -0.437128 -0.431991 -0.425977 -0.422784 -0.415989 -0.407992 -0.404211 -0.394560 -0.392029 -0.389359 -0.389237 -0.382117 -0.378611 -0.349706 -0.348651 -0.334537 -0.329234 -0.327684 -0.323802 -0.312795 -0.305679 -0.295015 -0.248361 -0.245788 -0.240673 -0.236669 -0.232613 -0.229731 -0.221978 -0.210886 -0.194795 -0.085631 -0.067152 -0.066062 -0.057530 -0.050278 -0.044980 -0.019072 -0.012946 0.000644 0.032773 0.037035 0.079533 0.087888 0.090068 0.096375 0.106712 0.109261 0.118516 0.125031 0.131686 0.139112 0.144141 0.146955 0.150881 0.155127 0.162281 0.172491 0.173886 0.184304 0.195807 0.201560 0.211526 0.213949 0.226508 0.241022 0.246291 0.253573 0.256748 0.260483 0.272373 0.276307 0.279176 0.284923 0.307528 0.310653 0.323907 0.326896 0.334012 0.339310 0.341881 0.344258 0.350143 0.358117 0.363444 0.366845 0.371774 0.385551 0.387379 0.391729 0.394046 0.395629 0.402246 0.405080 0.415834 0.422995 0.428579 0.432453 0.435709 0.454372 0.458373 0.478872 0.486876 0.488469 0.514029 0.528628 0.541695 0.555902 0.567843 0.582151 0.601701 0.604261 0.613084 0.620220 0.630969 0.640584 0.651933 0.654843 0.674516 0.682737 0.706522 0.720825 0.737888 0.746332 0.748330 0.767304 0.782185 0.824605 0.834779 0.838604 0.864705 0.885262 0.897298 0.909107 0.924002 0.930743 0.950832 0.964275 0.984010 0.990825 0.995670 1.002170 1.021133 1.035026 1.046195 1.065666 1.076635 1.082800 1.103211 1.111907 1.131085 1.169409 1.175766 1.198798 1.215544 1.259131 1.263570 1.314608 1.339673 1.440527 1.454409 1.494384 1.597804 5.070797 5.082709 5.123878 5.145610 5.174028 5.197130 7.364577 7.476272 22.268144 22.287430 22.507326 22.517407 22.533452 22.537509 22.562805 22.603759 22.624289 22.645842 22.653962 22.689145 22.762081 22.770844 31.374454 41.436360 41.470060 191.601184 191.728636 121.098139 121.096492 29.119189 29.119474 22.048923 15.954988 15.953257 15.955271 15.955331 15.956810 15.956203 15.956189 15.954640 15.954684 15.955943 15.954135 15.955034 15.955079 15.956023 18.407004 18.397812 17.470502 17.474264 17.476472 17.460527 17.464383 17.474517 2.562414 2.844175 2.005322 1.543653 1.656177 1.856467 1.711465 1.625292 1.622621 1.680730 1.787051 1.845982 2.035849 1.505309 1.461993 1.673168 1.680112 1.178007 1.548249 1.759723 1.371204 1.363331 1.468768 1.624810 1.171226 1.260381 1.311028 1.357712 1.183249 1.286531 0.938057 2.342286 1.167567 1.220266 1.288424 1.240247 1.482656 1.433461 1.356659 1.817083 2.096193 1.235000 1.160401 1.229237 1.729194 1.679682 1.968932 2.280347 2.180281 1.968959 2.658223 1.888226 2.059706 1.395141 1.392234 2.301234 2.283274 2.430585 2.633406 2.885201 2.535558 1.635595 1.650308 1.277216 1.300632 1.230950 1.318040 1.182534 1.181812 1.113606 1.230661 1.085964 1.275473 1.240014 1.216968 1.235505 1.110467 1.342859 1.441693 0.871251 1.178964 1.018439 1.243113 1.340296 1.419172 1.351805 1.404571 1.288371 1.279463 1.397022 1.223946 1.270336 1.420865 1.621914 1.575398 1.508884 1.402664 2.092694 1.794731 1.435967 1.550400 1.595468 1.683040 1.875291 1.608289 1.785457 1.785743 1.678753 1.829224 1.944339 1.921647 2.276985 1.733754 2.077922 1.596763 1.766845 1.999868 2.099781 1.877288 2.311412 1.941425 1.795650 2.016872 2.286716 2.312798 2.231040 2.473300 2.102478 2.355524 2.611559 3.184609 3.428562 2.481441 2.382004 2.092611 2.402605 2.065283 2.444304 2.419267 2.456829 2.563364 2.504023 2.533649 2.379952 2.616501 2.510783 2.794873 2.778275 2.633855 2.921625 3.101144 2.929246 2.979888 2.982166 2.972760 3.108855 2.979650 2.970012 3.114651 3.079409 2.962581 2.960712 3.010127 2.949473 2.865565 2.669056 2.716881 2.724484 2.747282 3.105808 2.541220 2.720622 3.242931 2.858231 2.829762 2.652704 3.270589 2.771667 3.118789 3.157087 4.190671 4.394798 13.832175 13.862793 13.850633 13.881817 13.877076 13.843343 29.716619 29.776674 57.407790 57.407609 57.402635 57.410081 57.402656 57.402399 57.407943 57.402149 57.393829 57.384069 57.394701 57.395810 57.382509 57.383507 80.078180 105.855913 105.853028 495.326958 495.408124 1.536556431062D+03 PT4841.400S Thu Feb 8 17:58:34 2018 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 S S O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 1.043489 0.771008 -0.571626 -0.602268 -0.808792 -0.013015 -0.276653 -0.202779 0.484115 -0.134633 -0.377481 -0.383765 -0.904628 -0.245639 -0.249614 -0.816857 -0.233244 -0.212487 -0.227730 0.282541 0.268924 0.246946 0.246309 0.359532 0.283034 0.273515 0.330450 0.244740 0.230673 0.230224 0.242964 0.245779 0.238355 0.238614 0.00000 -9.95709 -9.94604 -9.93868 -9.93566 -9.93124 -9.92891 -9.92551 -9.92438 -9.92350 -9.92342 -9.92050 -9.91758 -9.91717 -9.90092 -7.86566 -7.79140 -5.88528 -5.88415 -5.88272 -5.81236 -5.81067 -5.80306 -0.94757 -0.85325 -0.82573 -0.79730 -0.79132 -0.72877 -0.71049 -0.69565 -0.69063 -0.68535 -0.65033 -0.61698 -0.58395 -0.56580 -0.56438 -0.54246 -0.52479 -0.48579 -0.46746 -0.43713 -0.43199 -0.42598 -0.42278 -0.41599 -0.40799 -0.40421 -0.39456 -0.39203 -0.38936 -0.38924 -0.38212 -0.37861 -0.34971 -0.34865 -0.33454 -0.32923 -0.32768 -0.32380 -0.31280 -0.30568 -0.29501 -0.24836 -0.24579 -0.24067 -0.23667 -0.23261 -0.22973 -0.22198 -0.21089 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0.89299 0.17545 0.19370 -0.03952 1.17439 0.81411 0.75449 0.52773 0.89659 0.77180 0.94365 -0.06930 0.23478 0.20026 1.17419 0.81433 0.72360 0.73217 0.87497 0.92805 0.93051 0.14969 0.23528 0.23840 1.17443 0.81413 0.75917 0.52675 0.90460 0.75057 0.94253 -0.03470 0.23151 0.15998 1.17443 0.81417 0.75782 0.51650 0.92836 0.76021 0.91206 0.13216 0.23068 -0.01778 1.17444 0.81417 0.75830 0.52834 0.92849 0.75148 0.91838 0.08209 0.23565 0.03102 0.50825 0.21605 0.50725 0.21161 0.51484 0.24577 0.51471 0.24515 0.49401 0.17264 0.50506 0.23745 0.50426 0.22038 0.49470 0.17845 0.51332 0.23933 0.50947 0.26160 0.50964 0.26231 0.50584 0.25256 0.51377 0.24245 0.51469 0.24852 0.51473 0.24960 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 S S O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.878015 0.486577 -0.561432 -0.560217 -0.539356 -0.027080 -0.241387 -0.235058 0.452073 -0.064686 -0.366073 -0.364050 -0.785350 -0.253938 -0.248499 -0.801210 -0.228975 -0.208618 -0.222359 0.275698 0.281138 0.239399 0.240137 0.333346 0.257496 0.275363 0.326849 0.247356 0.228930 0.228054 0.241607 0.243787 0.236798 0.235666 0.00000 5.94695096e-01 -3.87635761e-01 1.06231120e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5116 -0.9853 2.7001 3.2475 -78.9107 -131.3808 -125.0319 5.4531 0.6661 11.1847 32.8638 -19.6064 -13.2574 5.4531 0.6661 11.1847 -50.1412 66.7992 41.0426 -37.7667 -16.7832 18.8227 8.9048 26.8772 13.8174 -0.6566 -7679.4214 -923.8106 -1042.3342 -140.7604 27.8696 -37.1792 -129.7388 80.5185 -118.5934 -1682.6090 -1577.0626 -307.2554 58.0759 75.5999 -61.7057 0 -1542.4307326 3.86E-9 2.779E-5 24.4334392,-14.5768526,-9.8565867,4.0542322,0.4952152,8.3155313 C01 [X(C14H15N1O2S2)] 0.5946951 -0.3876358 1.0623112 @ 0.000053998 -0.000085057 0.000037378 0.000152517 0.000027584 -0.000014541 0.000006821 0.000004223 0.000014859 -0.000003415 0.000046960 -0.000004829 -0.000151102 0.000018143 -0.000090245 -0.000015412 0.000008112 0.000030315 0.000007091 0.000000817 -0.000018042 0.000001777 -0.000008371 -0.000007617 -0.000002874 0.000003719 0.000001064 -0.000048526 0.000013882 0.000052638 -0.000004706 -0.000006030 -0.000000191 -0.000002261 0.000003180 0.000002833 -0.000002094 -0.000031038 0.000001037 0.000008729 -0.000002814 -0.000005305 0.000009725 -0.000010778 -0.000008408 0.000002245 0.000000371 -0.000002810 -0.000000329 0.000003354 -0.000002326 -0.000004726 0.000005396 0.000003355 0.000001831 -0.000009727 0.000001793 -0.000002601 0.000000589 0.000000835 0.000002140 -0.000000500 0.000002880 0.000001757 0.000002005 0.000000138 0.000001481 -0.000002900 0.000002409 0.000000802 0.000010717 0.000005204 -0.000003442 0.000003143 -0.000004470 -0.000004316 0.000007161 -0.000010086 -0.000001170 -0.000003991 0.000002704 -0.000002534 0.000001821 0.000000518 -0.000001056 0.000001292 0.000002870 -0.000001267 0.000002104 0.000000118 0.000000764 -0.000001453 0.000000979 0.000000069 -0.000001562 0.000001593 -0.000000169 0.000000176 0.000001522 0.000000250 -0.000000531 0.000001827 278.28529999999984 AuxInfo=1/0/N:16,13,19,17,18,14,15,11,12,7,8,9,10,6,5,3,4,2,1/E:(4,5)(6,7)(8,9)(10,11)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.1,17.1,18.3/rA:34SS3O1O1N2C3C3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;s1;s1;s1s2;s1;s6;s6;;s2;s7s9;s8s9;s2;s10;s10;s9;s14;s15;s17s18;s7;s8;s11;s12;s13;s13;s13;s14;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000251745 EM64L-G09RevD.01 8-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H15NO2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 278.28529999999984 0 1 AuxInfo=1/0/N:16,13,19,17,18,14,15,11,12,7,8,9,10,6,5,3,4,2,1/E:(4,5)(6,7)(8,9)(10,11)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.1,17.1,18.3/rA:34SS3O1O1N2C3C3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;s1;s1;s1s2;s1;s6;s6;;s2;s7s9;s8s9;s2;s10;s10;s9;s14;s15;s17s18;s7;s8;s11;s12;s13;s13;s13;s14;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3067.inp" -scrdir="/scratch/" chk=000251745-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 000251745 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 32 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000173 0.000044 0.087868 0.029551 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.716282e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1625.2973237904 236 540 236 77 77 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 34 34 34 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 0 278.28529999999984 AuxInfo=1/0/N:16,13,19,17,18,14,15,11,12,7,8,9,10,6,5,3,4,2,1/E:(4,5)(6,7)(8,9)(10,11)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.1,17.1,18.3/rA:34SS3O1O1N2C3C3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;s1;s1;s1s2;s1;s6;s6;;s2;s7s9;s8s9;s2;s10;s10;s9;s14;s15;s17s18;s7;s8;s11;s12;s13;s13;s13;s14;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.120797 0.000000 1.644545 3.929118 0.000000 1.645281 3.558643 2.808329 0.000000 1.897318 1.782896 2.966773 2.935405 0.000000 1.879567 4.486168 2.836731 2.869566 2.809569 0.000000 2.828339 5.082796 4.081090 3.156984 3.539448 1.403314 0.000000 2.829778 5.324752 3.102780 4.100187 3.584500 1.403228 2.470706 0.000000 4.680561 6.997939 5.390411 5.431242 5.253631 2.801193 2.467000 2.467252 0.000000 3.908645 1.906274 3.942594 4.443704 3.113747 5.551513 6.441036 6.141748 8.204612 0.000000 4.140969 6.346735 5.205036 4.539224 4.728062 2.410579 1.411960 2.834557 1.420452 7.730159 0.000000 4.142099 6.539114 4.488300 5.232862 4.760465 2.410489 2.834161 1.412305 1.420148 7.484679 2.444434 0.000000 3.582748 1.928522 4.565648 3.073748 3.070227 5.093054 5.371943 6.230683 7.663091 2.916040 6.732397 7.428115 0.000000 3.689679 2.910293 3.148379 4.397748 3.477954 5.360520 6.447111 5.754976 8.031297 1.406652 7.709613 7.146998 3.789469 0.000000 5.289436 2.810874 5.336669 5.693156 4.316010 6.904256 7.727780 7.495115 9.509966 1.411793 9.008511 8.811099 3.568771 2.474117 0.000000 6.198210 8.443868 6.852413 6.894183 6.704014 4.319074 3.856370 3.856928 1.518068 9.683338 2.552882 2.553139 9.117317 9.513016 10.970014 0.000000 4.997299 4.208889 4.171047 5.647300 4.874985 6.639598 7.784830 6.899113 9.261954 2.416614 9.024546 8.280935 4.953298 1.416790 2.830613 10.723065 0.000000 6.263964 4.146077 5.986388 6.697573 5.502587 7.929512 8.866314 8.395769 10.560224 2.429575 10.147929 9.743337 4.790001 2.850388 1.413952 12.024542 2.451492 0.000000 6.140995 4.698916 5.502539 6.675793 5.729719 7.814152 8.889529 8.135169 10.448195 2.795547 10.153517 9.506966 5.368149 2.461301 2.448928 11.911519 1.413668 1.414774 0.000000 2.933618 4.843503 4.400302 2.715003 3.580275 2.172411 1.094540 3.452743 3.467548 6.318210 2.196030 3.928333 4.777799 6.471234 7.538255 4.747063 7.837609 8.732168 8.861023 0.000000 2.933843 5.278765 2.646588 4.401836 3.656625 2.170993 3.451836 1.094488 3.468583 5.769226 3.928604 2.197842 6.348587 5.198251 7.111954 4.748991 6.209672 7.871246 7.478830 4.338979 0.000000 4.999216 7.014865 6.177000 5.136202 5.508507 3.406752 2.170997 3.930755 2.179972 8.520010 1.096198 3.438476 7.221752 8.598156 9.753359 2.755465 9.941985 10.948119 11.030993 2.527229 5.024762 0.000000 5.000580 7.321641 5.079622 6.199021 5.557332 3.406440 3.930335 2.170889 2.179887 8.120456 3.438634 1.096175 8.346202 7.685185 9.426710 2.756356 8.715442 10.273394 9.953665 5.024479 2.529352 4.345397 0.000000 3.094956 2.504342 3.953476 2.302061 3.206559 4.734565 5.071810 5.887283 7.395391 3.152310 6.475023 7.125187 1.098345 3.627489 4.029506 8.874437 4.769099 5.080212 5.388271 4.488077 5.984610 7.003386 8.047382 0.000000 4.567385 2.464546 5.355336 4.071301 3.957451 6.152169 6.470643 7.238885 8.744095 2.928474 7.827979 8.467004 1.100286 3.952759 3.143979 10.199930 4.892379 4.273921 5.026556 5.869686 7.274991 8.308069 9.355506 1.839854 0.000000 3.887146 2.462533 5.150990 3.227435 3.288069 5.083262 5.080367 6.324766 7.423660 3.867867 6.366326 7.386715 1.098888 4.781864 4.475232 8.810571 6.004558 5.766601 6.421598 4.347921 6.618995 6.711769 8.365828 1.808849 1.824828 0.000000 2.845481 3.078066 2.063844 3.728308 3.071980 4.463274 5.625916 4.799200 7.120709 2.195361 6.856341 6.203462 3.931783 1.099799 3.473693 8.600127 2.190111 3.950147 3.457844 5.745895 4.225953 7.784140 6.740176 3.562752 4.361293 4.824955 0.000000 5.780493 2.893949 6.085820 6.079989 4.567606 7.298370 7.974993 7.978057 9.816295 2.190054 9.231424 9.233036 3.541100 3.464968 1.096394 11.246514 3.926768 2.182636 3.444321 7.701613 7.705607 9.893326 9.895340 4.255927 2.973743 4.264978 4.377540 0.000000 6.693585 8.811647 7.204075 7.585358 7.051317 4.841182 4.614248 4.113048 2.180712 9.969665 3.426401 2.721445 9.681111 9.766809 11.229671 1.103891 10.923015 12.238990 12.098550 5.577136 4.841058 3.747876 2.518797 9.487182 10.740557 9.430105 8.871957 11.521663 0.000000 6.691810 8.713738 7.545093 7.247541 7.040616 4.840195 4.106932 4.618042 2.180409 10.109392 2.714083 3.431044 9.304117 10.076089 11.348610 1.103864 11.346167 12.481115 12.478804 4.830638 5.583872 2.505238 3.756389 9.139768 10.382943 8.872830 9.216425 11.527336 1.787856 0.000000 6.652407 9.145906 7.189628 7.230563 7.408271 4.812814 4.349520 4.341197 2.173541 10.309302 3.083413 3.072306 9.695780 10.036630 11.639687 1.107333 11.206942 12.651299 12.453193 5.195601 5.184387 3.194077 3.175721 9.344699 10.789351 9.416238 9.065726 11.974907 1.780546 1.780875 0.000000 5.300222 5.079227 4.170416 5.999038 5.479690 6.852969 8.075422 6.966510 9.392782 3.409187 9.263294 8.325242 5.779822 2.170160 3.925750 10.823146 1.095148 3.444705 2.180809 8.214937 6.177657 10.224235 8.671709 5.438046 5.803905 6.823426 2.504732 5.021854 10.995543 11.530023 11.225059 0.000000 7.307591 4.984655 7.079466 7.681703 6.446559 8.960654 9.856330 9.440727 11.569421 3.424355 11.135396 10.772528 5.530252 3.945602 2.175001 13.024042 3.446017 1.095249 2.184134 9.683704 8.925121 11.907935 11.298356 5.918068 4.861061 6.448463 5.045338 2.508223 13.226052 13.448845 13.678891 4.352887 0.000000 7.123402 5.794125 6.347093 7.650490 6.793360 8.783320 9.897887 9.031329 11.392612 3.891036 11.149354 10.395933 6.406077 3.451051 3.440693 12.843797 2.178616 2.178253 1.095495 9.893470 8.309013 12.047887 10.783519 6.385036 6.006051 7.469676 4.358833 4.348798 13.000375 13.450674 13.357385 2.512203 2.514741 0.000000 C14H15NO2S2 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 0 278.28529999999984 AuxInfo=1/0/N:16,13,19,17,18,14,15,11,12,7,8,9,10,6,5,3,4,2,1/E:(4,5)(6,7)(8,9)(10,11)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.1,17.1,18.3/rA:34SS3O1O1N2C3C3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;s1;s1;s1s2;s1;s6;s6;;s2;s7s9;s8s9;s2;s10;s10;s9;s14;s15;s17s18;s7;s8;s11;s12;s13;s13;s13;s14;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8074491 0.1404644 0.1320119 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= 11628 NPrTT= 57733 LenC2= 9672 LenP2D= 29496. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 8.73D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 222 222 222 222 222 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1541.69023712832 -1539.96737827321 1.722858855113 -1541.09515104322 -1.127772770010 -1539.00740826242 2.087742780795 -1542.36301817866 -3.355609916235 -1542.28873802430 0.074280154353 -1542.23294875570 0.055789268599 -1542.42065785969 -0.187709103982 -1542.42942713554 -0.008769275857 -1542.43053859080 -0.001111455257 -1542.43061213708 -0.000073546275 -1542.43063518584 -0.000023048761 -1542.43065868787 -0.000023502028 -1542.43065819724 0.000000490622 -1542.43065873107 -0.000000533827 -1542.43065900090 -0.000000269833 -1542.43065916898 -0.000000168079 -1542.43065917377 -0.000000004786 -1542.43065917389 -0.000000000123 -1542.43065917418 -0.000000000289 -1542.43065917416 0.000000000020 -1542.43065917420 -0.000000000035 -1542.43065917 22 1.536556834620e+03 -6.879939208401e+03 2.175654390816e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907395. IVT= 188926 IEndB= 188926 NGot= 939524096 MDV= 548272610 LenX= 548272610 LenY= 548216473 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= 27966 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523516 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397728760. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 5.87D+02 8.86D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 2.76D+02 5.16D+00. 102 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 8.87D-01 1.49D-01. 102 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 4.37D-04 2.00D-03. 83 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 7.49D-08 2.84D-05. 14 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 6.73D-12 3.72D-07. 3 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 1.78D-15 6.09D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 508 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 340.245 1.570 199.067 -2.435 -2.510 128.504 536.551 1.000 467.576 -5.774 -15.447 299.942 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2390.700S Thu Feb 8 18:08:40 2018 -88.27445 -88.19380 -18.74483 -18.74481 -14.02102 -9.95708 -9.94604 -9.93868 -9.93566 -9.93125 -9.92891 -9.92551 -9.92438 -9.92350 -9.92342 -9.92050 -9.91758 -9.91717 -9.90092 -7.86565 -7.79139 -5.88527 -5.88414 -5.88271 -5.81235 -5.81066 -5.80305 -0.94757 -0.85325 -0.82573 -0.79731 -0.79133 -0.72877 -0.71049 -0.69565 -0.69063 -0.68535 -0.65033 -0.61698 -0.58395 -0.56580 -0.56438 -0.54247 -0.52479 -0.48579 -0.46746 -0.43713 -0.43199 -0.42598 -0.42278 -0.41599 -0.40799 -0.40421 -0.39456 -0.39203 -0.38936 -0.38924 -0.38211 -0.37861 -0.34971 -0.34865 -0.33454 -0.32923 -0.32768 -0.32380 -0.31279 -0.30568 -0.29500 -0.24836 -0.24579 -0.24067 -0.23667 -0.23261 -0.22972 -0.22198 -0.21088 -0.19479 -0.08563 -0.06715 -0.06606 -0.05754 -0.05028 -0.04498 -0.01907 -0.01295 0.00067 0.03277 0.03705 0.07953 0.08789 0.09007 0.09637 0.10671 0.10926 0.11851 0.12502 0.13169 0.13911 0.14414 0.14696 0.15089 0.15513 0.16228 0.17249 0.17389 0.18430 0.19582 0.20155 0.21154 0.21396 0.22649 0.24102 0.24630 0.25359 0.25675 0.26048 0.27237 0.27631 0.27917 0.28493 0.30752 0.31065 0.32393 0.32692 0.33402 0.33931 0.34187 0.34424 0.35011 0.35812 0.36345 0.36684 0.37177 0.38554 0.38741 0.39173 0.39407 0.39563 0.40224 0.40506 0.41584 0.42299 0.42858 0.43245 0.43570 0.45438 0.45838 0.47889 0.48686 0.48847 0.51407 0.52864 0.54171 0.55597 0.56784 0.58214 0.60172 0.60426 0.61309 0.62023 0.63097 0.64059 0.65194 0.65489 0.67455 0.68276 0.70654 0.72082 0.73787 0.74635 0.74833 0.76731 0.78219 0.82460 0.83480 0.83863 0.86470 0.88527 0.89729 0.90910 0.92401 0.93074 0.95085 0.96427 0.98400 0.99081 0.99566 1.00216 1.02112 1.03505 1.04618 1.06567 1.07665 1.08279 1.10320 1.11189 1.13108 1.16940 1.17576 1.19878 1.21554 1.25913 1.26356 1.31459 1.33968 1.44055 1.45440 1.49439 1.59780 5.07084 5.08273 5.12389 5.14561 5.17404 5.19714 7.36459 7.47628 22.26815 22.28743 22.50733 22.51741 22.53345 22.53751 22.56280 22.60375 22.62429 22.64584 22.65396 22.68914 22.76208 22.77084 31.37447 41.43637 41.47006 191.60120 191.72865 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 S S O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.878399 0.486590 -0.561523 -0.560307 -0.539455 -0.027390 -0.241277 -0.234884 0.452158 -0.064591 -0.366082 -0.364127 -0.785409 -0.253941 -0.248509 -0.801186 -0.229026 -0.208608 -0.222391 0.275662 0.281119 0.239401 0.240141 0.333340 0.257506 0.275381 0.326802 0.247370 0.228927 0.228043 0.241593 0.243797 0.236802 0.235674 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 S S O O N C C C C C C C C C C C C C C 0.878399 0.486590 -0.561523 -0.560307 -0.539455 -0.027390 0.034385 0.046235 0.452158 -0.064591 -0.126680 -0.123987 0.080817 0.072862 -0.001138 -0.102624 0.014771 0.028195 0.013282 0.00000 -5.51734871e-01 6.28915033e-01 -9.65598160e-01 3.40245223e+02 1.57029234e+00 1.99066675e+02 -2.43465815e+00 -2.51047776e+00 1.28503591e+02 -19.9620 -12.7687 -6.6223 -3.2816 -0.0025 -0.0010 -0.0006 13.6735 29.3083 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -19.6310 10.8324 29.1176 39.1971 44.6804 76.9945 99.0130 114.6185 129.0947 139.1304 156.6939 164.7128 185.2961 229.3205 242.6302 279.1793 282.1016 317.5060 323.4834 366.3184 377.5055 389.4356 402.7976 407.0375 460.2161 480.4109 495.0232 530.2501 557.2628 593.6925 603.5753 622.6144 624.9746 650.2796 695.9722 709.6033 755.8960 773.1264 790.5129 827.4458 848.9737 858.3495 890.4609 939.4018 960.5920 976.6365 979.6028 983.5098 988.6311 989.9825 990.9596 996.6104 1008.2304 1017.3474 1048.9073 1052.7498 1058.6798 1087.0705 1117.4961 1174.6925 1183.3591 1202.2892 1218.4225 1295.6593 1324.9579 1328.9950 1378.0841 1382.0737 1392.1564 1398.2722 1407.8691 1430.2977 1440.0159 1467.3094 1471.1699 1473.3365 1474.6706 1579.4468 1593.7126 1596.5743 1597.8863 2979.5786 3019.3140 3062.0635 3062.9275 3090.9328 3126.7122 3133.4220 3135.5812 3138.3075 3153.5348 3162.9526 3165.4806 3166.1512 3168.5830 3169.8230 1.0542 5.7255 3.4917 4.8518 4.8260 6.1866 4.8626 2.5367 4.3117 1.8518 5.7737 3.3554 3.5816 7.5340 4.2839 6.2250 6.2543 5.5017 6.2025 5.7302 9.0583 5.4008 2.9787 2.8613 5.7994 3.5701 6.0702 5.1328 7.5070 6.2213 6.7021 6.9644 14.1043 6.9708 2.5429 3.2612 1.3790 6.7875 7.6661 1.3811 1.2511 1.2436 15.8559 1.3361 1.3126 4.1492 1.4027 1.3803 1.2486 1.3864 1.3544 5.1016 4.4574 1.3444 1.5914 2.0037 2.5137 1.6581 1.2811 1.0568 1.1431 1.1507 2.9806 1.2640 1.1276 1.2985 8.0120 6.0118 3.0484 1.2221 1.0541 2.1173 1.0599 1.8690 1.0981 1.0763 2.3074 5.5295 6.1254 6.9218 6.1418 1.0388 1.0255 1.0949 1.0980 1.1000 1.0871 1.0893 1.0895 1.0893 1.0948 1.0952 1.1069 1.0965 1.1009 1.1074 0.0002 0.0004 0.0017 0.0044 0.0057 0.0216 0.0281 0.0196 0.0423 0.0211 0.0835 0.0536 0.0725 0.2334 0.1486 0.2859 0.2933 0.3268 0.3824 0.4530 0.7606 0.4826 0.2847 0.2793 0.7237 0.4855 0.8764 0.8503 1.3735 1.2920 1.4386 1.5906 3.2458 1.7367 0.7257 0.9675 0.4642 2.3904 2.8225 0.5571 0.5313 0.5398 7.4075 0.6947 0.7136 2.3317 0.7931 0.7867 0.7190 0.8006 0.7836 2.9854 2.6697 0.8198 1.0316 1.3084 1.6599 1.1544 0.9426 0.8592 0.9431 0.9800 2.6071 1.2502 1.1663 1.3512 8.9648 6.7657 3.4809 1.4078 1.2310 2.5520 1.2950 2.3708 1.4003 1.3766 2.9564 8.1273 9.1665 10.3955 9.2393 5.4335 5.5081 6.0487 6.0694 6.1920 6.2615 6.3012 6.3111 6.3209 6.4146 6.4554 6.5351 6.4760 6.5125 6.5559 0.4845 2.7474 0.0826 2.1414 1.5995 1.1268 0.7730 0.6677 4.2495 1.1321 2.3620 2.4769 0.4655 20.7530 6.0767 10.4306 12.2153 5.3565 3.9172 14.1770 4.0930 9.5908 0.1776 0.0311 88.6521 10.9621 44.8749 75.3111 5.6218 35.5717 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