Gaussian 09 GINC-KIMIK2023 CBGUSER 000186108 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 295.7428999999998 0 1 AuxInfo=1/0/N:18,15,16,11,12,9,10,13,14,7,8,5,6,17,19,1,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,18.1/rA:32ClSS1OC3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s4s5;s2s6;s5;s5;s6;s6;s9;s10;s11;s12;s1s13s14;s15s16;s2s3s4;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11372.inp" -scrdir="/scratch/" chk=000186108.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 000186108 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 35 32 32 16 12 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 34.9688527 31.9720718 31.9720718 15.9949146 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 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 3 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 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 (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 1 2 2 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 18 17 8 19 19 7 19 7 9 10 8 11 12 20 21 22 23 13 24 14 25 15 26 16 27 17 28 17 29 18 30 18 31 32 1.7255 1.8238 1.762 1.6277 1.4759 1.3254 1.5024 1.4026 1.4043 1.4919 1.4044 1.4043 1.1076 1.1064 1.1105 1.1105 1.3971 1.0948 1.3963 1.0895 1.3971 1.0894 1.3971 1.0894 1.3964 1.0905 1.3976 1.0899 1.3986 1.0893 1.3986 1.0893 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|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 8 7 7 7 9 8 8 11 4 4 4 5 5 20 2 2 2 6 6 22 5 5 13 5 5 14 6 6 15 6 6 16 9 9 17 10 10 17 11 11 18 12 12 18 1 1 13 15 15 16 2 2 3 2 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 9 10 10 11 12 12 5 20 21 20 21 21 6 22 23 22 23 23 13 24 24 14 25 25 15 26 26 16 27 27 17 28 28 17 29 29 18 30 30 18 31 31 13 14 14 16 32 32 3 4 4 103.8248 121.1201 120.9765 118.7542 120.2638 120.1442 120.1478 119.7079 104.8418 108.158 108.1316 111.5454 112.464 111.3438 103.8188 110.5188 110.5134 113.1217 113.1174 105.8455 120.1151 119.7547 120.1265 120.0527 120.4632 119.4841 119.9896 120.164 119.8464 119.9896 120.167 119.8434 118.7326 120.553 120.7144 118.7626 120.6561 120.5811 120.2097 119.8186 119.9717 120.2096 119.8173 119.973 119.0379 118.8903 122.0718 119.8935 120.0526 120.0538 128.0052 116.4235 115.5712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 19 8 8 19 19 19 7 7 9 9 9 10 10 10 7 7 10 10 7 7 9 9 11 11 11 12 12 12 8 8 12 12 8 8 11 11 5 5 24 24 5 5 25 25 6 6 26 26 6 6 27 27 9 9 28 28 10 10 29 29 11 11 30 30 12 12 31 31 2 2 2 2 2 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 8 8 8 19 19 7 7 7 19 19 7 7 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 6 22 23 3 4 5 20 21 2 3 4 20 21 4 20 21 13 24 13 24 14 25 14 25 2 22 23 2 22 23 15 26 15 26 16 27 16 27 17 28 17 28 17 29 17 29 18 30 18 30 18 31 18 31 1 14 1 14 1 13 1 13 16 32 16 32 15 32 15 32 -179.8701 58.5398 -58.2878 -0.1837 179.9168 179.5595 60.4334 -60.2604 0.7258 -179.1864 -21.0969 95.7262 -138.3515 159.7597 -83.4172 42.5051 -179.0877 1.6105 0.0429 -179.259 178.7865 -1.1817 -0.3632 179.6686 90.1016 -150.0627 -29.7254 -90.0036 29.8321 150.1694 179.7819 -0.2409 -0.1134 179.8638 -179.7834 0.2405 0.1119 -179.8642 0.2743 -179.6986 179.5735 -0.3994 0.3545 -179.8171 -179.677 0.1513 0.0525 -179.9224 -179.9249 0.1003 -0.0494 179.927 179.9268 -0.0968 179.7442 -0.2834 -0.2829 179.6895 179.9409 -0.0315 0.1124 -179.86 0.0105 -179.9456 179.9853 0.0293 -0.012 179.944 -179.9884 -0.0323 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 192 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 32 32 32 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= 57051 LenC2= 9071 LenP2D= 27697. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 7.46D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00030 0.00269 0.00427 0.00690 0.00975 0.01565 0.01576 0.01989 0.02044 0.02074 0.02085 0.02085 0.02095 0.02102 0.02107 0.02113 0.02117 0.02119 0.02120 0.02129 0.02129 0.02133 0.02152 0.02400 0.05225 0.06310 0.06597 0.07253 0.08278 0.10448 0.11248 0.13788 0.14016 0.15438 0.15940 0.15998 0.15999 0.16000 0.16001 0.16005 0.16008 0.16013 0.16039 0.17954 0.21996 0.22000 0.22002 0.22580 0.23168 0.23515 0.23892 0.24310 0.24958 0.25000 0.25045 0.25293 0.25996 0.28709 0.31670 0.32548 0.32554 0.32910 0.32985 0.33447 0.33858 0.34371 0.34778 0.34835 0.34883 0.34888 0.34892 0.34899 0.34952 0.35325 0.36071 0.40229 0.41552 0.41641 0.41767 0.42269 0.45053 0.45189 0.45497 0.45843 0.45960 0.46050 0.46400 0.46879 0.50298 0.62508 RFO step: Lambda=-1.57637751D-08. 1 2 3 0.00156844 0.00000116 0.00000000 0.00000070 0.00000004 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 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 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 3.44674 3.62680 3.48297 3.17873 2.83816 2.61033 2.85536 2.67817 2.67531 2.85050 2.68211 2.68194 2.09459 2.08919 2.08037 2.08060 2.66700 2.06798 2.67081 2.07192 2.66872 2.07242 2.66885 2.07238 2.66255 2.06659 2.65948 2.06649 2.67311 2.07034 2.67300 2.07033 2.07052 1.75030 2.11504 2.11015 2.09091 2.08157 2.10334 2.10408 2.07575 1.87637 1.87603 1.90473 1.95343 1.94985 1.90137 1.90596 1.84349 1.84091 1.98262 1.98253 1.89787 2.10496 2.08724 2.09065 2.10901 2.09761 2.07657 2.10437 2.08524 2.09357 2.10457 2.08514 2.09347 2.07390 2.10753 2.10175 2.06949 2.10953 2.10412 2.09583 2.09245 2.09490 2.09564 2.09248 2.09506 2.07790 2.07795 2.12732 2.09020 2.09647 2.09652 2.19605 1.99792 2.08921 -3.13107 1.01380 -0.99439 -0.00605 3.13145 3.06978 0.96396 -1.09558 0.05126 -3.09415 -0.70316 1.35312 -2.79248 2.47439 -1.75251 0.38508 -3.10061 0.06889 0.00521 -3.10848 3.09142 -0.05154 -0.01480 3.12542 1.56520 -2.66541 -0.48408 -1.58332 0.46926 2.65059 3.13139 -0.00647 -0.00339 -3.14125 -3.13109 0.00704 0.00369 -3.14137 0.00733 -3.13238 3.12096 -0.01874 0.01149 -3.14033 -3.12875 0.00262 0.00181 -3.13607 3.13965 0.00177 -0.00241 3.13608 -3.14052 -0.00203 3.13797 -0.01080 -0.00550 3.12892 3.13589 0.00147 0.00449 -3.12993 -0.00047 -3.13894 3.13740 -0.00107 0.00077 3.13924 -3.13772 0.00075 -0.00002 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0.00004 -0.00010 -0.00004 -0.00012 -0.00050 -0.00045 -0.00008 -0.00010 -0.00005 0.00002 0.00000 0.00005 0.00012 0.00016 0.00002 0.00006 -0.00014 -0.00015 -0.00004 -0.00005 -0.00044 -0.00048 -0.00041 -0.00041 -0.00045 -0.00038 0.00004 0.00005 0.00001 0.00001 -0.00004 -0.00004 0.00000 -0.00001 0.00002 0.00004 -0.00002 0.00000 0.00002 0.00000 0.00003 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00004 -0.00005 -0.00006 0.00001 0.00002 0.00003 0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00005 0.00007 0.00008 0.00013 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00003 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00003 0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00007 0.00001 -0.00003 0.00004 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00004 0.00001 0.00000 -0.00004 0.00007 -0.00002 -0.00007 -0.00004 0.00004 0.00001 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0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00003 0.00001 0.00003 0.00001 0.00004 0.00001 0.00003 0.00001 0.00001 0.00001 0.00001 0.00009 0.00012 -0.00002 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00002 -0.00005 0.00000 0.00002 0.00001 -0.00003 -0.00009 -0.00001 0.00011 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00003 -0.00001 -0.00002 0.00004 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00003 0.00002 -0.00006 -0.00001 0.00000 0.00000 -0.00005 -0.00003 0.00009 -0.00026 -0.00023 -0.00018 -0.00046 -0.00035 0.00017 0.00023 0.00019 -0.00074 -0.00063 -0.00041 -0.00044 -0.00044 -0.00032 -0.00035 -0.00035 0.00010 0.00008 0.00001 -0.00002 -0.00005 -0.00010 0.00004 0.00000 -0.00129 -0.00133 -0.00124 -0.00127 -0.00131 -0.00122 0.00004 0.00004 0.00002 0.00002 -0.00002 -0.00004 0.00000 -0.00002 -0.00004 -0.00002 -0.00001 0.00000 -0.00006 -0.00002 -0.00001 0.00003 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00003 0.00000 0.00006 0.00003 0.00002 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00002 0.00001 0.00000 3.44669 3.62696 3.48310 3.17876 2.83813 2.61024 2.85538 2.67817 2.67532 2.85053 2.68214 2.68194 2.09459 2.08917 2.08036 2.08061 2.66701 2.06798 2.67082 2.07193 2.66872 2.07243 2.66888 2.07239 2.66258 2.06660 2.65952 2.06651 2.67314 2.07035 2.67301 2.07034 2.07053 1.75039 2.11516 2.11014 2.09091 2.08158 2.10336 2.10406 2.07574 1.87637 1.87603 1.90475 1.95338 1.94986 1.90139 1.90596 1.84346 1.84081 1.98261 1.98264 1.89788 2.10495 2.08724 2.09065 2.10899 2.09760 2.07659 2.10438 2.08523 2.09357 2.10458 2.08514 2.09346 2.07393 2.10751 2.10174 2.06953 2.10953 2.10408 2.09584 2.09245 2.09489 2.09564 2.09247 2.09507 2.07794 2.07797 2.12726 2.09019 2.09647 2.09652 2.19599 1.99789 2.08930 -3.13133 1.01357 -0.99457 -0.00651 3.13110 3.06995 0.96418 -1.09540 0.05053 -3.09478 -0.70357 1.35268 -2.79292 2.47408 -1.75286 0.38473 -3.10051 0.06897 0.00521 -3.10849 3.09137 -0.05164 -0.01476 3.12542 1.56391 -2.66674 -0.48532 -1.58458 0.46795 2.64937 3.13143 -0.00642 -0.00337 -3.14122 -3.13111 0.00700 0.00369 -3.14139 0.00730 -3.13239 3.12095 -0.01874 0.01143 -3.14034 -3.12877 0.00265 0.00180 -3.13607 3.13963 0.00177 -0.00243 3.13607 -3.14052 -0.00201 3.13795 -0.01078 -0.00554 3.12892 3.13595 0.00150 0.00450 -3.12995 -0.00048 -3.13894 3.13738 -0.00108 0.00080 3.13925 -3.13771 0.00075 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000007 0.005207 0.001568 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.011933e-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 1 2 2 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 18 17 8 19 19 7 19 7 9 10 8 11 12 20 21 22 23 13 24 14 25 15 26 16 27 17 28 17 29 18 30 18 31 32 1.8239 1.9192 1.8431 1.6821 1.5019 1.3813 1.511 1.4172 1.4157 1.5084 1.4193 1.4192 1.1084 1.1055 1.1009 1.101 1.4113 1.0943 1.4133 1.0964 1.4122 1.0967 1.4123 1.0967 1.409 1.0936 1.4073 1.0935 1.4145 1.0956 1.4145 1.0956 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 7 7 7 9 8 8 11 4 4 4 5 5 20 2 2 2 6 6 22 5 5 13 5 5 14 6 6 15 6 6 16 9 9 17 10 10 17 11 11 18 12 12 18 1 1 13 15 15 16 2 2 3 2 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 9 10 10 11 12 12 5 20 21 20 21 21 6 22 23 22 23 23 13 24 24 14 25 25 15 26 26 16 27 27 17 28 28 17 29 29 18 30 30 18 31 31 13 14 14 16 32 32 3 4 4 100.2849 121.1829 120.9028 119.8002 119.2654 120.5123 120.5548 118.9318 107.5082 107.4886 109.1328 111.9233 111.7183 108.9402 109.2033 105.6243 105.4762 113.5959 113.5906 108.74 120.6053 119.5898 119.7856 120.8374 120.184 118.9786 120.5717 119.4755 119.9525 120.583 119.4696 119.9471 118.8259 120.7523 120.4217 118.5731 120.8674 120.557 120.0824 119.8885 120.0287 120.0712 119.8903 120.0382 119.055 119.0575 121.8862 119.7595 120.1186 120.1217 125.8242 114.4724 119.703 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 19 8 8 19 19 19 7 7 9 9 9 10 10 10 7 7 10 10 7 7 9 9 11 11 11 12 12 12 8 8 12 12 8 8 11 11 5 5 24 24 5 5 25 25 6 6 26 26 6 6 27 27 9 9 28 28 10 10 29 29 11 11 30 30 12 12 31 2 2 2 2 2 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 8 8 8 19 19 7 7 7 19 19 7 7 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 6 22 23 3 4 5 20 21 2 3 4 20 21 4 20 21 13 24 13 24 14 25 14 25 2 22 23 2 22 23 15 26 15 26 16 27 16 27 17 28 17 28 17 29 17 29 18 30 18 30 18 31 18 31 1 14 1 14 1 13 1 13 16 32 16 32 15 32 15 -179.3971 58.0866 -56.9745 -0.3467 179.4187 175.8857 55.2306 -62.7724 2.9373 -177.2817 -40.2883 77.5281 -159.9971 141.7722 -100.4114 22.0634 -177.652 3.947 0.2984 -178.1027 177.1254 -2.9533 -0.848 179.0734 89.6793 -152.7168 -27.7356 -90.7173 26.8866 151.8678 179.4156 -0.3705 -0.1941 -179.9802 -179.3982 0.4031 0.2114 -179.9874 0.4201 -179.4719 178.8181 -1.0739 0.6581 -179.9275 -179.2642 0.1502 0.1036 -179.6835 179.8887 0.1016 -0.1381 179.6842 -179.9385 -0.1161 179.7923 -0.6187 -0.3153 179.2737 179.6734 0.0844 0.257 -179.3319 -0.0271 -179.848 179.7597 -0.0612 0.0442 179.8651 -179.7779 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 295.7428999999998 AuxInfo=1/0/N:18,15,16,11,12,9,10,13,14,7,8,5,6,17,19,1,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,18.1/rA:32ClSS1OC3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s4s5;s2s6;s5;s5;s6;s6;s9;s10;s11;s12;s1s13s14;s15s16;s2s3s4;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.865119 0.000000 8.656455 3.047280 0.000000 6.558944 2.634372 2.503653 0.000000 4.497636 4.376766 4.822386 2.360374 0.000000 11.459495 2.617592 4.717311 5.202176 6.962367 0.000000 5.999675 2.889496 3.905122 1.475867 1.502408 5.461596 0.000000 10.547025 1.823762 3.237095 4.064452 6.103679 1.491938 4.652904 0.000000 3.989397 5.125498 4.742383 2.655619 1.402556 7.735476 2.528536 6.684902 0.000000 3.988439 5.307081 6.142537 3.657840 1.404283 7.778927 2.501819 7.104012 2.434018 0.000000 12.000824 3.398596 5.553270 5.921846 7.540348 1.404372 6.063267 2.510478 8.432105 8.206333 0.000000 11.987194 3.397541 5.554304 5.923417 7.534752 1.404349 6.057709 2.510504 8.304797 8.321933 2.428836 0.000000 2.695592 6.508604 6.010794 4.037269 2.426009 9.121689 3.809084 8.080023 1.397135 2.811288 9.788421 9.675459 0.000000 2.694621 6.652403 7.172249 4.759534 2.426062 9.157865 3.790360 8.431012 2.810441 1.396345 9.593583 9.688459 2.444558 0.000000 12.996171 4.567921 6.918569 7.139028 8.567937 2.426015 7.103443 3.792691 9.556563 9.100070 1.397093 2.798682 10.892333 10.491873 0.000000 12.983619 4.567144 6.919415 7.140332 8.563024 2.426015 7.098712 3.792725 9.444780 9.204117 2.798681 1.397116 10.791253 10.578415 2.421209 0.000000 1.725487 7.141713 7.093090 4.885111 2.772152 9.734134 4.274260 8.835611 2.403661 2.404439 10.285696 10.274638 1.396382 1.397644 11.290940 11.280894 0.000000 13.461873 5.053853 7.511184 7.678170 9.037469 2.802819 7.569745 4.294753 10.020888 9.566948 2.423735 2.423736 11.358006 10.956527 1.398647 1.398626 11.758250 0.000000 7.882986 1.762033 1.627669 1.325389 3.629431 4.092675 2.440654 2.822522 3.955921 4.854459 4.891273 4.892490 5.335749 6.034820 6.177655 6.178626 6.210078 6.731782 0.000000 6.475433 2.780095 4.246573 2.103256 2.169353 5.184821 1.107561 4.530549 3.110754 2.994446 5.932840 5.535677 4.345683 4.260276 6.868790 6.529904 4.782390 7.136518 2.738017 0.000000 6.500739 2.763906 4.253947 2.102030 2.179808 5.168676 1.106370 4.520728 3.366838 2.732889 5.527582 5.905898 4.541632 4.091941 6.517394 6.840192 4.804815 7.114457 2.735916 1.828313 0.000000 10.769116 2.445211 3.069611 4.282429 6.421055 2.181798 5.039413 1.110487 6.821259 7.537865 3.406106 2.701916 8.207148 8.813308 4.570630 4.074695 9.083544 4.838968 3.014947 4.814187 5.133839 0.000000 10.778958 2.445182 3.068131 4.279825 6.424584 2.181795 5.043012 1.110550 6.933173 7.443456 2.701385 3.406470 8.303190 8.735910 4.074286 4.570889 9.091429 4.838907 3.012672 5.146499 4.815345 1.771995 0.000000 4.860031 4.841005 3.925517 2.279020 2.165639 7.389059 2.740236 6.208840 1.094834 3.423722 8.187127 7.962885 2.164746 3.905208 9.385449 9.191115 3.401231 9.841294 3.428575 3.257005 3.663525 6.209705 6.417995 0.000000 4.847184 5.189784 6.527953 4.063023 2.170339 7.483168 2.706018 6.999934 3.423291 1.089503 7.783429 8.006861 3.900781 2.152750 8.555759 8.758868 3.392798 9.016274 5.092082 3.065172 2.573557 7.551116 7.377275 4.325204 0.000000 11.779237 3.490901 5.337810 5.757514 7.397187 2.167140 5.976993 2.723349 8.266763 8.052646 1.089384 3.418059 9.595354 9.411287 2.157203 3.888057 10.085792 3.409313 4.759365 6.047113 5.337729 3.731512 2.503258 8.033059 7.652010 0.000000 11.754567 3.489128 5.339792 5.760450 7.387087 2.167135 5.967009 2.723446 8.034248 8.261080 3.418065 1.089366 9.389348 9.582703 3.888038 2.157177 10.065770 3.409273 4.761655 5.335139 6.015654 2.504291 3.732187 7.621503 8.051787 4.321581 0.000000 2.848714 7.226735 6.314073 4.663908 3.417935 9.818787 4.691901 8.684777 2.165642 3.901705 10.547316 10.367517 1.090460 3.430407 11.702201 11.540923 2.166668 12.163984 5.892107 5.201283 5.479708 8.709315 8.864427 2.500985 4.991184 10.344308 10.015737 0.000000 2.844003 7.456537 8.184545 5.745434 3.418594 9.880084 4.666187 9.258197 3.900334 2.165591 10.227859 10.390525 3.428820 1.089945 11.037964 11.188377 2.165970 11.495782 6.986001 5.075436 4.813996 9.702535 9.574205 4.995118 2.488349 10.043088 10.335957 4.325408 0.000000 13.526311 5.360406 7.663606 7.835085 9.172202 3.412507 7.749732 4.665620 10.211526 9.608997 2.156841 3.887987 11.516559 10.983462 1.089305 3.408540 11.843280 2.159873 6.924014 7.606457 7.048101 5.515228 4.773119 10.096375 8.999103 2.480917 4.977343 12.355313 11.466635 0.000000 13.504791 5.359191 7.664936 7.837159 9.163986 3.412495 7.741967 4.665651 10.024705 9.783700 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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 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 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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 0.74381 1.22405 0.97428 1.01005 1.08650 0.92518 1.78332 1.80358 1.80216 0.22826 0.22689 0.22764 0.68331 0.93822 0.91311 0.52637 0.95252 0.96221 0.74106 1.22733 0.97775 1.00770 1.09049 0.79582 1.78992 1.79962 1.80696 0.21160 0.21029 0.20949 0.59773 0.72080 0.80958 0.31130 0.57925 0.82660 0.74102 1.22739 0.97715 1.00929 1.06431 0.87919 1.80927 1.79212 1.79637 0.20908 0.21295 0.21228 0.83992 0.60578 0.65783 0.89416 0.32756 0.65127 1.13235 0.85927 0.95489 0.85710 1.10843 1.10919 1.23047 0.24149 0.25357 0.39189 1.17433 0.81396 0.75477 0.39324 0.88825 0.93257 0.79295 -0.16224 -0.21946 0.21487 1.17434 0.81398 0.75210 0.37641 0.83868 0.85449 0.91381 0.03166 -0.04848 -0.16177 1.17437 0.81407 0.74586 0.69324 0.93268 0.74731 0.93012 0.08958 0.09742 0.18137 1.17427 0.81406 0.71924 0.85887 0.80275 0.91741 0.96346 0.06437 0.18698 0.34181 1.17436 0.81399 0.75279 0.56314 0.92382 0.94844 0.75284 0.01891 0.18575 0.21696 1.17435 0.81406 0.75150 0.53698 0.92580 0.93436 0.77166 0.10320 0.13959 0.24337 1.17438 0.81404 0.75443 0.53209 0.84791 0.85427 0.92208 0.14101 0.11722 0.21096 1.17438 0.81404 0.75443 0.53194 0.84606 0.86875 0.90948 0.12882 0.21128 0.12895 1.17435 0.81405 0.75291 0.50646 0.93152 0.92599 0.77317 0.04009 0.06086 0.22578 1.17435 0.81406 0.75274 0.50334 0.92375 0.93001 0.77778 0.01660 0.09485 0.22525 1.17439 0.81412 0.75700 0.50540 0.84182 0.86313 0.91551 0.11599 0.17092 0.06285 1.17439 0.81412 0.75700 0.50547 0.84339 0.85095 0.92612 0.12899 0.07396 0.14672 1.17439 0.81398 0.75626 0.60096 0.79321 0.96750 0.83579 -0.05992 0.01607 0.24984 1.17439 0.81414 0.75661 0.52190 0.85290 0.86265 0.90309 0.19233 0.15517 0.00475 1.17447 0.81399 0.79940 0.55038 0.81985 0.94349 0.81183 0.16329 0.14056 0.25024 0.50893 0.23946 0.51045 0.24179 0.50206 0.19316 0.50198 0.19309 0.50948 0.20539 0.51834 0.24073 0.51847 0.23712 0.51849 0.23724 0.51329 0.22757 0.51400 0.22885 0.51869 0.24745 0.51869 0.24744 0.51870 0.24502 3.2643 3.3601 -1.4041 4.8906 -134.0259 -132.3824 -131.5233 3.0151 -0.9028 5.8902 -1.3821 0.2615 1.1206 3.0151 -0.9028 5.8902 288.8490 67.2717 -37.2833 29.1705 39.0073 -22.3770 77.1896 18.3771 -24.5052 7.5460 -14931.7731 -1569.9381 -616.7517 354.8647 -558.4413 -70.0945 241.5547 -370.3372 223.4720 -2386.1952 -2440.2553 -378.6960 86.9514 -88.3538 -0.8196 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 0 295.7428999999998 AuxInfo=1/0/N:18,15,16,11,12,9,10,13,14,7,8,5,6,17,19,1,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,18.1/rA:32ClSS1OC3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s4s5;s2s6;s5;s5;s6;s6;s9;s10;s11;s12;s1s13s14;s15s16;s2s3s4;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.086385 0.000000 9.105128 3.139393 0.000000 6.783136 2.722951 2.653341 0.000000 4.636175 4.454415 5.057422 2.429856 0.000000 11.878729 2.804138 4.721782 5.428333 7.246812 0.000000 6.146269 2.949699 4.060912 1.501889 1.510993 5.737365 0.000000 10.853537 1.919220 3.213424 4.183442 6.256827 1.508421 4.784435 0.000000 4.106768 5.250567 5.153824 2.848309 1.417228 8.022996 2.547789 6.892923 0.000000 4.105641 5.372436 6.294604 3.665375 1.415713 8.087576 2.532497 7.241540 2.444268 0.000000 12.498936 3.596753 5.572849 6.177485 7.884547 1.419314 6.389391 2.542396 8.809889 8.552375 0.000000 12.434237 3.608368 5.583994 6.201690 7.869991 1.419220 6.392830 2.542854 8.574650 8.739724 2.444906 0.000000 2.794279 6.644070 6.437815 4.217252 2.457031 9.424498 3.844734 8.302010 1.411318 2.827919 10.185332 9.961319 0.000000 2.792980 6.744197 7.394488 4.815922 2.460298 9.482099 3.837804 8.598809 2.833162 1.413334 9.964738 10.105410 2.461829 0.000000 13.579837 4.801883 6.958885 7.456084 8.998370 2.459219 7.514962 3.841533 9.984022 9.570888 1.412225 2.824292 11.343713 10.981350 0.000000 13.520558 4.810853 6.967929 7.476398 8.985899 2.459338 7.518178 3.841973 9.777159 9.739124 2.824522 1.412295 11.143108 11.109583 2.447046 0.000000 1.823934 7.263513 7.431581 5.010587 2.812241 10.056029 4.322454 9.040469 2.427856 2.425022 10.681210 10.631245 1.408959 1.407335 11.772130 11.727071 0.000000 14.063437 5.309962 7.564898 8.032021 9.503448 2.843147 8.023156 4.351537 10.427496 10.124693 2.449072 2.448949 11.788270 11.520158 1.414547 1.414493 12.262520 0.000000 8.161022 1.843110 1.682111 1.381329 3.742708 4.244555 2.512385 2.888529 4.174359 4.917740 5.066660 5.083159 5.558262 6.144645 6.397477 6.410758 6.386335 6.977721 0.000000 6.614416 2.757843 4.338431 2.117732 2.182269 5.400891 1.108412 4.590403 3.005461 3.151451 6.194227 5.829787 4.288825 4.393408 7.226101 6.916282 4.825257 7.549250 2.755495 0.000000 6.638263 2.834610 4.424653 2.136899 2.177530 5.481050 1.105550 4.683580 3.448556 2.666276 5.903090 6.265805 4.621594 4.071382 6.978504 7.288457 4.843933 7.607904 2.830477 1.801750 0.000000 10.950170 2.456308 2.961971 4.295478 6.456168 2.194699 5.055670 1.100885 6.885287 7.581835 3.439904 2.728365 8.287161 8.880996 4.621942 4.119504 9.165583 4.895270 2.975901 4.765210 5.186015 0.000000 11.014535 2.454247 2.947754 4.278963 6.480111 2.194731 5.063659 1.101009 7.109023 7.435521 2.730623 3.437782 8.493863 8.775398 4.120686 4.620246 9.218704 4.894858 2.963000 5.101746 4.876433 1.789690 0.000000 4.967634 4.992509 4.460234 2.556143 2.176631 7.666916 2.756344 6.446389 1.094325 3.435228 8.572124 8.174446 2.173427 3.927286 9.791413 9.445145 3.421877 10.188230 3.716039 3.066521 3.788057 6.286804 6.671664 0.000000 4.961120 5.229159 6.579030 4.012176 2.183393 7.796856 2.742688 7.104901 3.441575 1.096415 8.106925 8.487006 3.924249 2.168214 9.038562 9.381594 3.416159 9.637913 5.094602 3.322460 2.434365 7.588979 7.290656 4.346036 0.000000 12.257242 3.644466 5.344703 5.965602 7.699030 2.179207 6.248806 2.746535 8.657728 8.309200 1.096679 3.438717 10.006824 9.708797 2.177984 3.921200 10.455653 3.442352 4.897901 6.245926 5.663001 3.760024 2.522348 8.467168 7.835517 0.000000 12.139333 3.664482 5.365267 6.009763 7.672114 2.179041 6.254653 2.747216 8.226981 8.648241 3.438672 1.096657 9.597377 9.963383 3.920949 2.177971 10.364356 3.442202 4.927954 5.587475 6.317259 2.517696 3.756796 7.736518 8.520276 4.344518 0.000000 2.922037 7.379226 6.820783 4.879757 3.451223 10.115924 4.728784 8.929051 2.183147 3.921432 10.955138 10.609447 1.093591 3.448751 12.144337 11.833419 2.177506 12.552610 6.153013 5.103106 5.585904 8.800755 9.114375 2.514196 5.017698 10.796789 10.164487 0.000000 2.922956 7.535674 8.358435 5.774364 3.454136 10.208077 4.717034 9.409721 3.926662 2.186144 10.588375 10.844860 3.449895 1.093540 11.538651 11.774984 2.177439 12.102422 7.067651 5.255854 4.768414 9.767953 9.571628 5.020743 2.505657 10.302745 10.765937 4.347151 0.000000 14.151926 5.589380 7.705772 8.156054 9.625561 3.449595 8.174592 4.717333 10.682650 10.090106 2.176385 3.919862 12.016606 11.491825 1.095577 3.440746 12.361217 2.179982 7.145552 7.974317 7.527160 5.571182 4.822209 10.555891 9.473853 2.505718 5.016517 12.857789 11.978198 0.000000 14.050419 5.602853 7.720135 8.188793 9.604557 3.449668 8.179574 4.717857 10.336856 10.371876 3.920086 2.176463 11.678088 11.708452 3.440813 1.095571 12.284589 2.180030 7.166469 7.470003 8.031835 4.820164 5.568729 9.979345 10.048589 5.016762 2.505715 12.331694 12.379767 4.347560 0.000000 14.966387 6.352872 8.660554 9.074839 10.451396 3.938815 8.990826 5.447193 11.409530 11.007470 3.442172 3.442119 12.753087 12.392482 2.181025 2.181010 13.179904 1.095672 8.051989 8.488567 8.541174 5.971175 5.970672 11.202255 10.469855 4.347592 4.347535 13.535431 12.927736 2.512610 2.512760 0.000000 0.7265119 0.0817120 0.0762889 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= 215 216 216 216 216 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 57051 LenC2= 8916 LenP2D= 27088. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 8.30D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 213 214 214 214 214 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1909.35539710575 -1909.41115798775 -0.055760881992 -1909.59454720901 -0.183389221268 -1909.59667816365 -0.002130954632 -1909.64390751258 -0.047229348932 -1909.64794032870 -0.004032816121 -1909.64843021416 -0.000489885460 -1909.64847278501 -0.000042570853 -1909.64848111777 -0.000008332761 -1909.64838370205 0.000097415722 -1909.64838379793 -0.000000095881 -1909.64838372026 0.000000077675 -1909.64838418017 -0.000000459915 -1909.64838423895 -0.000000058776 -1909.64838424051 -0.000000001563 -1909.64838424064 -0.000000000129 -1909.64838424066 -0.000000000025 -1909.64838424070 -0.000000000032 -1909.64838424 18 1.904138150982e+03 -7.683315994307e+03 2.280677672128e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390594. IVT= 194294 IEndB= 194294 NGot= 939524096 MDV= 521132143 LenX= 521132143 LenY= 521074102 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.28425534e+00 1.32197991e+00 -5.52434276e-01 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 17 16 16 8 6 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 -0.046092922 0.001999061 -0.003685395 -0.004553109 0.026726342 -0.011945591 0.017460290 -0.045029630 0.020573034 -0.034114821 0.018273127 -0.009764312 0.007184695 0.006035801 -0.000016799 0.006765316 -0.005924705 0.002971708 -0.003872692 -0.000948200 0.000165398 0.012776519 -0.023035663 0.010840692 0.004681662 -0.010455533 -0.000068428 0.002999530 0.002455010 -0.000125877 -0.001939593 0.000368106 0.004711101 -0.001543102 -0.003287411 -0.003571635 -0.001210242 -0.005848831 0.000040856 -0.001439378 0.007457049 -0.000975371 0.003314108 0.007854305 0.007523318 0.004168273 -0.000120304 -0.010580186 0.022130611 -0.000660852 0.001666836 0.007450956 0.006924704 -0.002650170 0.010260661 -0.005486087 0.002459773 0.002070358 0.003027899 0.000676818 -0.000180069 0.002678073 -0.003694101 -0.003519560 0.005504526 -0.000343677 -0.003327308 0.003819330 -0.004140719 -0.000723075 0.001783765 0.000426405 0.002553321 0.003937860 0.000172710 -0.002302001 -0.000814292 0.004111553 -0.001976525 -0.003677500 -0.002395068 -0.001877898 -0.001456483 -0.000039216 -0.002047285 0.002027238 -0.000135693 0.001553008 0.002906126 0.002886179 0.001904571 -0.000076909 -0.003938738 0.003445697 0.003044077 -0.001155407 0.046092922 0.010174029 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1909.66972813421 -1909.66980327298 -0.000075138773 -1909.66981464359 -0.000011370607 -1909.66981350939 0.000001134201 -1909.66981503204 -0.000001522650 -1909.66981513420 -0.000000102169 -1909.66981517008 -0.000000035880 -1909.66981517339 -0.000000003310 -1909.66981517385 -0.000000000459 -1909.66981517387 -0.000000000015 -1909.66981517385 0.000000000022 -1909.66981517 11 1.902912180054e+03 -7.598569798593e+03 2.239060810370e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390594. IVT= 194294 IEndB= 194294 NGot= 939524096 MDV= 521132143 LenX= 521132143 LenY= 521074102 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.707657 -88.118063 -88.057460 -18.830798 -10.028066 -9.982736 -9.976424 -9.947117 -9.939092 -9.934111 -9.931547 -9.931062 -9.929478 -9.926248 -9.920009 -9.919951 -9.919665 -9.919236 -9.919133 -9.186674 -7.719005 -7.659570 -7.012429 -6.998738 -6.998342 -5.741868 -5.736723 -5.729501 -5.682803 -5.676508 -5.670160 -1.004486 -0.819277 -0.795175 -0.778865 -0.757736 -0.727282 -0.701878 -0.699431 -0.687503 -0.674080 -0.633401 -0.617829 -0.577300 -0.559738 -0.547087 -0.540440 -0.516816 -0.479415 -0.472127 -0.454895 -0.448332 -0.431387 -0.428801 -0.421892 -0.417218 -0.403081 -0.396394 -0.387091 -0.383306 -0.374267 -0.369754 -0.360324 -0.348382 -0.345664 -0.332926 -0.328532 -0.322560 -0.317443 -0.311974 -0.295040 -0.290556 -0.273387 -0.251288 -0.248446 -0.238947 -0.235129 -0.229041 -0.215831 -0.197216 -0.082000 -0.067832 -0.061245 -0.058803 -0.050043 -0.024192 -0.019295 0.011840 0.027478 0.075648 0.081903 0.086685 0.092639 0.093311 0.111369 0.121202 0.127006 0.129230 0.137261 0.142916 0.143050 0.146167 0.148679 0.156619 0.158017 0.161742 0.170841 0.189914 0.200743 0.206487 0.209852 0.224481 0.232677 0.249162 0.250640 0.256216 0.265105 0.276197 0.276956 0.282336 0.290453 0.292767 0.310935 0.312559 0.322005 0.322137 0.323396 0.338229 0.340604 0.344913 0.348118 0.352960 0.355285 0.362096 0.366280 0.376943 0.381947 0.384917 0.388459 0.392756 0.397213 0.404052 0.407770 0.409876 0.416247 0.423580 0.428705 0.454361 0.460224 0.464587 0.474660 0.482162 0.496195 0.499892 0.509967 0.540572 0.575771 0.581329 0.592540 0.598865 0.602974 0.604267 0.607310 0.611993 0.621246 0.624927 0.647839 0.651878 0.679609 0.683736 0.698980 0.704044 0.715577 0.719851 0.733956 0.768199 0.798278 0.808770 0.818255 0.849408 0.881497 0.892681 0.902398 0.907471 0.929726 0.944188 0.946414 0.961115 0.972608 0.990493 1.014946 1.028214 1.044965 1.058024 1.084614 1.091732 1.112149 1.145429 1.158681 1.173066 1.203988 1.213447 1.286598 1.307737 1.318129 1.324176 1.429318 1.471976 1.674335 5.113100 5.123143 5.125663 5.174321 5.184867 5.292529 5.870321 5.901107 5.905320 7.323356 7.419548 8.799414 22.279091 22.308650 22.375736 22.483823 22.511435 22.538193 22.550660 22.566139 22.599802 22.630835 22.647370 22.653575 22.676294 22.757434 22.761860 41.478689 191.557930 191.662617 217.700293 137.016893 121.096120 121.096034 29.115708 15.958768 15.957672 15.956694 15.955847 15.954848 15.955762 15.954843 15.954995 15.954792 15.954666 15.954631 15.955678 15.955800 15.956148 15.956236 21.398080 18.392720 18.391004 20.479070 20.497500 20.497600 17.452833 17.461195 17.471724 17.449941 17.462495 17.469757 2.557164 1.814882 1.510332 2.141745 1.966180 1.822171 1.813251 1.736848 1.607378 2.116126 2.011919 1.793982 1.462318 1.432987 1.691560 1.499548 1.825653 1.314254 1.035848 1.285170 1.611614 1.218626 1.561063 1.380430 1.432321 1.692273 1.222508 1.194606 1.328229 1.250499 1.976791 1.182685 1.596663 1.427979 1.723377 1.434689 1.439342 1.510263 1.367075 1.836544 2.062710 2.381504 1.959921 1.149493 1.192419 1.277277 1.695234 1.906534 1.918053 2.060228 1.675314 1.484994 1.511416 1.400680 2.042131 2.636811 2.479541 2.335550 1.646924 1.517585 1.222805 1.299806 1.236932 1.328669 1.188208 1.203178 1.912862 1.442577 1.358563 1.347597 1.637972 1.270818 1.420090 1.399836 1.517775 1.625416 1.782333 0.951292 0.949123 1.168270 1.152549 1.352663 1.474171 1.198523 1.413401 1.588574 1.323573 1.498690 1.509072 1.341037 1.355420 1.197519 1.807881 1.611641 1.411281 1.571327 1.859168 1.641909 1.724541 1.832448 1.749636 1.883730 1.385300 1.495340 1.864113 1.814357 1.592369 1.769053 1.833732 2.043617 1.803351 1.883884 2.123958 1.876961 2.143969 2.158879 1.956002 1.937826 1.931453 1.820034 1.825638 2.206916 2.061422 2.692739 2.866280 2.673373 2.528569 2.163234 2.401282 2.838479 2.617818 2.247228 3.245339 2.817228 2.301997 2.470577 2.026186 2.433210 3.204365 2.462485 2.469971 2.902553 2.555510 2.586597 2.878443 2.757082 2.785542 2.971380 2.792622 2.764480 2.910492 2.984791 2.955044 2.945177 2.966179 3.045090 3.065399 2.980970 2.983123 3.047810 3.057408 3.120754 2.993042 2.893932 2.776423 2.695422 2.576346 2.516518 3.070604 2.920948 2.746424 2.650875 2.991482 2.737360 2.710053 2.966993 2.908736 5.146583 13.838174 13.853640 13.881768 13.881971 13.908894 13.869991 16.519121 16.515403 16.580874 29.707846 29.734382 34.857401 57.406672 57.406469 57.392419 57.408996 57.410407 57.406494 57.406886 57.401017 57.400971 57.388096 57.385008 57.395087 57.396135 57.382101 57.380864 105.846522 495.100215 495.200407 561.915540 1.902912180054D+03 PT3679.700S 2017-10-10T00:50:38.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl S S O C 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 -0.011458 0.286712 0.093073 -0.138644 0.416758 0.454771 -0.406036 -0.843220 -0.351000 -0.394863 -0.368386 -0.368112 -0.205182 -0.212734 -0.221145 -0.221121 -0.148078 -0.237939 -0.467511 0.251611 0.247758 0.304774 0.304933 0.285126 0.240925 0.244407 0.244264 0.259142 0.257154 0.233862 0.233874 0.236283 0.00000 -9.98274 -9.97642 -9.94712 -9.93909 -9.93411 -9.93155 -9.93106 -9.92948 -9.92625 -9.92001 -9.91995 -9.91966 -9.91924 -9.91913 -9.18667 -7.71900 -7.65957 -7.01243 -6.99874 -6.99834 -5.74187 -5.73672 -5.72950 -5.68280 -5.67651 -5.67016 -1.00449 -0.81928 -0.79517 -0.77887 -0.75774 -0.72728 -0.70188 -0.69943 -0.68750 -0.67408 -0.63340 -0.61783 -0.57730 -0.55974 -0.54709 -0.54044 -0.51682 -0.47941 -0.47213 -0.45489 -0.44833 -0.43139 -0.42880 -0.42189 -0.41722 -0.40308 -0.39639 -0.38709 -0.38331 -0.37427 -0.36975 -0.36032 -0.34838 -0.34566 -0.33293 -0.32853 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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 0.74383 1.22402 0.97459 1.01041 1.08815 0.92843 1.78205 1.80334 1.80213 0.22890 0.22724 0.22789 0.66011 0.93108 0.90972 0.56813 0.96962 0.97394 0.74110 1.22727 0.97856 1.00758 1.08959 0.84131 1.78948 1.79866 1.80587 0.21213 0.21097 0.21010 0.58515 0.70027 0.78916 0.36814 0.61552 0.82921 0.74106 1.22734 0.97774 1.00906 1.07197 0.88784 1.80823 1.79164 1.79585 0.20935 0.21290 0.21241 0.82467 0.60049 0.64950 0.86843 0.39196 0.64806 1.13244 0.85923 0.95691 0.88544 1.07372 1.11863 1.21163 0.25166 0.28358 0.38823 1.17436 0.81400 0.75485 0.40045 0.88379 0.92151 0.79123 -0.16595 -0.23189 0.19562 1.17439 0.81403 0.75287 0.38970 0.83892 0.84760 0.89897 -0.01644 -0.02517 -0.16117 1.17440 0.81408 0.74505 0.70404 0.91837 0.77295 0.90452 0.08972 0.12408 0.17590 1.17437 0.81404 0.72191 0.86500 0.77662 0.90422 0.95674 0.08059 0.20891 0.31829 1.17439 0.81402 0.75404 0.56189 0.91531 0.93928 0.75484 0.05401 0.15686 0.21737 1.17439 0.81406 0.75260 0.55474 0.91278 0.92640 0.77135 0.11291 0.15569 0.24696 1.17441 0.81406 0.75450 0.55030 0.85564 0.83887 0.91043 0.13421 0.12826 0.21124 1.17441 0.81406 0.75452 0.54993 0.85431 0.85627 0.89439 0.12596 0.22247 0.12731 1.17438 0.81408 0.75438 0.51887 0.91891 0.92185 0.77490 0.02158 0.07823 0.22800 1.17438 0.81409 0.75397 0.51655 0.91481 0.92477 0.77668 0.02703 0.08532 0.21605 1.17442 0.81415 0.75677 0.51717 0.85038 0.85233 0.90007 0.10102 0.18462 0.06765 1.17442 0.81415 0.75676 0.51724 0.85189 0.83862 0.91226 0.11147 0.09009 0.15163 1.17452 0.81399 0.75276 0.63978 0.75035 0.95243 0.82563 -0.03955 -0.00582 0.23779 1.17443 0.81417 0.75690 0.53368 0.86338 0.84665 0.88858 0.18469 0.14974 0.02085 1.17472 0.81401 0.79411 0.59307 0.77900 0.89104 0.78817 0.14552 0.14970 0.24484 0.50813 0.24110 0.51143 0.23948 0.50583 0.18973 0.50551 0.18916 0.51128 0.22369 0.51481 0.24612 0.51522 0.24532 0.51529 0.24578 0.51100 0.23001 0.51125 0.23029 0.51552 0.25388 0.51552 0.25384 0.51541 0.25182 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 Cl S S O C 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 -0.053585 0.199953 0.071516 -0.161458 0.462030 0.486295 -0.423100 -0.820689 -0.342017 -0.421880 -0.371928 -0.373628 -0.205194 -0.203651 -0.218578 -0.218534 -0.101895 -0.233070 -0.374169 0.250771 0.249090 0.304432 0.305330 0.265037 0.239075 0.239455 0.238932 0.258996 0.258468 0.230596 0.230636 0.232768 0.00000 1.28525270e+00 1.24286519e+00 -6.45709907e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2668 3.1590 -1.6412 4.8317 -134.1948 -131.3340 -133.3498 2.9871 -1.4851 9.1981 -1.2352 1.6255 -0.3903 2.9871 -1.4851 9.1981 347.2376 53.8671 -44.3853 25.9331 46.7679 -25.3500 80.3251 15.9461 -23.8933 -0.4913 -16233.1289 -1440.4271 -737.0250 355.7942 -706.9664 -110.2690 247.7270 -446.2862 219.3451 -2561.9478 -2671.0161 -379.8751 157.3763 -111.3360 -6.5027 0 -1909.6698152 3.71E-9 1.347E-5 -0.9183665,1.2085278,-0.2901612,2.220838,-1.1041329,6.8385544 C01 [X(C15H13Cl1O1S2)] 1.2852527 1.2428652 -0.6457099 @ 0.000022717 0.000000945 0.000000500 -0.000028384 0.000005119 -0.000001011 0.000012085 -0.000041985 0.000023650 0.000011621 0.000011593 -0.000018004 -0.000002773 0.000008749 0.000002146 0.000002761 -0.000005798 -0.000005332 0.000005017 -0.000019389 0.000020326 0.000040936 -0.000013440 0.000012380 -0.000003457 -0.000007957 -0.000001375 -0.000002639 0.000008062 -0.000003779 -0.000002250 0.000010284 0.000002027 -0.000001645 -0.000009909 0.000007309 0.000026288 0.000002934 0.000000921 0.000025053 -0.000003937 0.000001938 -0.000002484 0.000001052 0.000007637 0.000006222 0.000000436 -0.000002484 -0.000065870 0.000003570 -0.000009605 0.000004802 -0.000000042 -0.000004552 -0.000031279 0.000043862 -0.000018486 0.000000570 0.000001112 -0.000000762 -0.000001177 0.000004509 -0.000006558 -0.000007046 0.000006847 -0.000003228 -0.000007960 -0.000004290 -0.000000322 -0.000000337 0.000000029 -0.000001075 0.000002563 0.000001544 -0.000002112 -0.000001926 -0.000000756 0.000003450 -0.000000215 -0.000003737 0.000000009 -0.000003192 -0.000002626 -0.000003288 -0.000003602 0.000005343 -0.000002915 0.000001442 0.000001006 0.000002724 0.000001593 -0.000003005 -0.000000873 0.000002566 -0.000000126 0.000000743 295.7428999999998 AuxInfo=1/0/N:18,15,16,11,12,9,10,13,14,7,8,5,6,17,19,1,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,18.1/rA:32ClSS1OC3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s4s5;s2s6;s5;s5;s6;s6;s9;s10;s11;s12;s1s13s14;s15s16;s2s3s4;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000186108 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C15H13ClOS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 295.7428999999998 0 1 AuxInfo=1/0/N:18,15,16,11,12,9,10,13,14,7,8,5,6,17,19,1,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,18.1/rA:32ClSS1OC3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s4s5;s2s6;s5;s5;s6;s6;s9;s10;s11;s12;s1s13s14;s15s16;s2s3s4;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31934.inp" -scrdir="/scratch/" chk=000186108-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 000186108 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 35 32 32 16 12 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 34.9688527 31.9720718 31.9720718 15.9949146 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 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 3 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 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 (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| 0.000134 0.000037 0.098647 0.030303 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.378296e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1546.9269680518 240 544 240 80 80 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 32 32 32 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 0 295.7428999999998 AuxInfo=1/0/N:18,15,16,11,12,9,10,13,14,7,8,5,6,17,19,1,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,18.1/rA:32ClSS1OC3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s4s5;s2s6;s5;s5;s6;s6;s9;s10;s11;s12;s1s13s14;s15s16;s2s3s4;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.086386 0.000000 9.105129 3.139392 0.000000 6.783136 2.722951 2.653341 0.000000 4.636175 4.454414 5.057422 2.429855 0.000000 11.878729 2.804137 4.721781 5.428333 7.246812 0.000000 6.146269 2.949699 4.060912 1.501889 1.510993 5.737364 0.000000 10.853537 1.919220 3.213424 4.183443 6.256826 1.508421 4.784435 0.000000 4.106770 5.250567 5.153824 2.848308 1.417228 8.022995 2.547789 6.892923 0.000000 4.105641 5.372436 6.294603 3.665374 1.415713 8.087575 2.532497 7.241540 2.444268 0.000000 12.498937 3.596753 5.572849 6.177486 7.884547 1.419315 6.389392 2.542396 8.809889 8.552375 0.000000 12.434238 3.608369 5.583994 6.201691 7.869991 1.419221 6.392830 2.542854 8.574650 8.739725 2.444907 0.000000 2.794280 6.644069 6.437815 4.217251 2.457031 9.424497 3.844733 8.302010 1.411318 2.827919 10.185332 9.961319 0.000000 2.792980 6.744197 7.394488 4.815922 2.460299 9.482100 3.837805 8.598809 2.833163 1.413335 9.964739 10.105411 2.461830 0.000000 13.579837 4.801883 6.958884 7.456084 8.998369 2.459220 7.514961 3.841533 9.984021 9.570887 1.412224 2.824292 11.343712 10.981349 0.000000 13.520558 4.810853 6.967929 7.476399 8.985899 2.459339 7.518177 3.841974 9.777158 9.739124 2.824523 1.412295 11.143108 11.109583 2.447046 0.000000 1.823935 7.263513 7.431581 5.010586 2.812241 10.056029 4.322454 9.040469 2.427856 2.425022 10.681210 10.631245 1.408959 1.407335 11.772129 11.727071 0.000000 14.063437 5.309962 7.564898 8.032021 9.503447 2.843147 8.023155 4.351536 10.427496 10.124692 2.449072 2.448949 11.788269 11.520158 1.414547 1.414493 12.262519 0.000000 8.161022 1.843109 1.682111 1.381330 3.742708 4.244554 2.512385 2.888528 4.174359 4.917739 5.066660 5.083159 5.558262 6.144646 6.397476 6.410758 6.386335 6.977721 0.000000 6.614417 2.757844 4.338431 2.117732 2.182269 5.400891 1.108411 4.590403 3.005460 3.151451 6.194228 5.829788 4.288824 4.393409 7.226101 6.916282 4.825257 7.549251 2.755495 0.000000 6.638264 2.834609 4.424653 2.136900 2.177530 5.481050 1.105550 4.683580 3.448556 2.666275 5.903090 6.265806 4.621594 4.071383 6.978503 7.288456 4.843933 7.607903 2.830477 1.801750 0.000000 10.950170 2.456307 2.961971 4.295477 6.456167 2.194698 5.055669 1.100885 6.885286 7.581834 3.439904 2.728365 8.287159 8.880996 4.621941 4.119504 9.165582 4.895270 2.975900 4.765210 5.186014 0.000000 11.014535 2.454247 2.947754 4.278963 6.480111 2.194731 5.063659 1.101008 7.109023 7.435521 2.730624 3.437782 8.493862 8.775398 4.120686 4.620247 9.218704 4.894858 2.963000 5.101746 4.876433 1.789690 0.000000 4.967635 4.992509 4.460235 2.556142 2.176630 7.666915 2.756344 6.446390 1.094324 3.435227 8.572125 8.174447 2.173426 3.927286 9.791413 9.445145 3.421876 10.188230 3.716039 3.066521 3.788057 6.286804 6.671664 0.000000 4.961121 5.229159 6.579030 4.012176 2.183393 7.796855 2.742688 7.104901 3.441576 1.096416 8.106925 8.487007 3.924249 2.168214 9.038561 9.381593 3.416160 9.637913 5.094602 3.322461 2.434365 7.588978 7.290656 4.346036 0.000000 12.257242 3.644466 5.344703 5.965603 7.699030 2.179207 6.248806 2.746535 8.657728 8.309200 1.096679 3.438717 10.006824 9.708798 2.177984 3.921200 10.455653 3.442351 4.897900 6.245926 5.663001 3.760023 2.522348 8.467168 7.835517 0.000000 12.139334 3.664481 5.365267 6.009763 7.672113 2.179040 6.254653 2.747216 8.226981 8.648240 3.438672 1.096657 9.597376 9.963383 3.920948 2.177971 10.364356 3.442202 4.927953 5.587475 6.317258 2.517696 3.756796 7.736518 8.520275 4.344517 0.000000 2.922037 7.379226 6.820783 4.879757 3.451224 10.115924 4.728784 8.929052 2.183147 3.921432 10.955139 10.609448 1.093591 3.448751 12.144336 11.833419 2.177506 12.552610 6.153013 5.103106 5.585904 8.800755 9.114375 2.514196 5.017699 10.796790 10.164486 0.000000 2.922956 7.535674 8.358435 5.774364 3.454137 10.208076 4.717034 9.409721 3.926663 2.186145 10.588375 10.844860 3.449895 1.093540 11.538650 11.774984 2.177439 12.102422 7.067651 5.255854 4.768414 9.767952 9.571628 5.020742 2.505657 10.302746 10.765936 4.347152 0.000000 14.151927 5.589380 7.705772 8.156054 9.625561 3.449596 8.174592 4.717333 10.682650 10.090105 2.176384 3.919862 12.016606 11.491826 1.095578 3.440746 12.361217 2.179982 7.145552 7.974318 7.527160 5.571182 4.822209 10.555891 9.473853 2.505717 5.016517 12.857789 11.978198 0.000000 14.050420 5.602854 7.720135 8.188793 9.604557 3.449668 8.179574 4.717857 10.336856 10.371876 3.920086 2.176463 11.678088 11.708453 3.440813 1.095571 12.284589 2.180030 7.166468 7.470004 8.031835 4.820165 5.568729 9.979346 10.048589 5.016761 2.505716 12.331695 12.379767 4.347560 0.000000 14.966387 6.352871 8.660554 9.074839 10.451396 3.938815 8.990825 5.447193 11.409530 11.007470 3.442171 3.442119 12.753087 12.392482 2.181025 2.181010 13.179904 1.095671 8.051988 8.488567 8.541173 5.971175 5.970672 11.202255 10.469855 4.347591 4.347535 13.535431 12.927735 2.512610 2.512760 0.000000 C15H13ClOS2 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 0 295.7428999999998 AuxInfo=1/0/N:18,15,16,11,12,9,10,13,14,7,8,5,6,17,19,1,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,18.1/rA:32ClSS1OC3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s4s5;s2s6;s5;s5;s6;s6;s9;s10;s11;s12;s1s13s14;s15s16;s2s3s4;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7265119 0.0817120 0.0762889 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= 57051 LenC2= 8916 LenP2D= 27088. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 8.30D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 214 214 214 214 214 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1909.39171680513 -1909.40968759507 -0.017970789936 -1909.58690692228 -0.177219327215 -1909.56997636250 0.016930559781 -1909.64528147626 -0.075305113759 -1909.66768530896 -0.022403832696 -1909.66944348483 -0.001758175869 -1909.66953747059 -0.000093985760 -1909.66956117056 -0.000023699972 -1909.66956424027 -0.000003069717 -1909.66970113200 -0.000136891722 -1909.66970131031 -0.000000178318 -1909.66970110611 0.000000204201 -1909.66970141812 -0.000000312006 -1909.66970143377 -0.000000015651 -1909.66970143500 -0.000000001229 -1909.66970143516 -0.000000000158 -1909.66970143509 0.000000000067 -1909.66970144 18 1.902912536483e+03 -7.598570411515e+03 2.239061205545e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425390986. IVT= 194686 IEndB= 194686 NGot= 939524096 MDV= 521131751 LenX= 521131751 LenY= 521073710 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= 28920 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425206087. 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.29D-14 1.01D-09 XBig12= 5.22D+02 1.35D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.29D-14 1.01D-09 XBig12= 2.15D+02 3.81D+00. 96 vectors produced by pass 2 Test12= 1.29D-14 1.01D-09 XBig12= 2.39D+00 1.53D-01. 96 vectors produced by pass 3 Test12= 1.29D-14 1.01D-09 XBig12= 3.09D-03 6.13D-03. 85 vectors produced by pass 4 Test12= 1.29D-14 1.01D-09 XBig12= 9.47D-07 9.73D-05. 17 vectors produced by pass 5 Test12= 1.29D-14 1.01D-09 XBig12= 9.25D-11 9.18D-07. 3 vectors produced by pass 6 Test12= 1.29D-14 1.01D-09 XBig12= 1.11D-14 1.22D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 489 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 325.169 -21.692 194.020 0.634 14.273 138.282 494.349 -40.605 436.064 -1.169 38.827 269.340 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1966.100S 2017-10-10T00:59:01.000+02:00 -100.70768 -88.11804 -88.05745 -18.83080 -10.02805 -9.98274 -9.97643 -9.94711 -9.93909 -9.93410 -9.93155 -9.93106 -9.92948 -9.92624 -9.92000 -9.91994 -9.91966 -9.91923 -9.91913 -9.18669 -7.71899 -7.65956 -7.01245 -6.99875 -6.99836 -5.74185 -5.73671 -5.72948 -5.68280 -5.67650 -5.67015 -1.00448 -0.81928 -0.79516 -0.77887 -0.75773 -0.72728 -0.70188 -0.69943 -0.68750 -0.67408 -0.63340 -0.61782 -0.57730 -0.55973 -0.54709 -0.54044 -0.51681 -0.47941 -0.47211 -0.45489 -0.44833 -0.43138 -0.42880 -0.42189 -0.41722 -0.40308 -0.39640 -0.38709 -0.38331 -0.37426 -0.36975 -0.36032 -0.34838 -0.34566 -0.33292 -0.32853 -0.32256 -0.31744 -0.31197 -0.29504 -0.29055 -0.27338 -0.25128 -0.24845 -0.23894 -0.23512 -0.22904 -0.21582 -0.19721 -0.08199 -0.06783 -0.06125 -0.05880 -0.05004 -0.02418 -0.01929 0.01184 0.02749 0.07565 0.08190 0.08670 0.09264 0.09331 0.11139 0.12121 0.12702 0.12924 0.13726 0.14292 0.14305 0.14618 0.14868 0.15662 0.15801 0.16174 0.17085 0.18992 0.20075 0.20649 0.20986 0.22451 0.23268 0.24918 0.25066 0.25624 0.26512 0.27620 0.27696 0.28235 0.29048 0.29278 0.31096 0.31257 0.32202 0.32212 0.32340 0.33823 0.34062 0.34491 0.34813 0.35297 0.35528 0.36213 0.36627 0.37699 0.38196 0.38495 0.38848 0.39281 0.39724 0.40409 0.40776 0.40988 0.41624 0.42362 0.42871 0.45437 0.46023 0.46460 0.47465 0.48217 0.49621 0.49990 0.50997 0.54057 0.57577 0.58133 0.59253 0.59886 0.60299 0.60429 0.60731 0.61199 0.62123 0.62490 0.64782 0.65182 0.67958 0.68369 0.69898 0.70406 0.71557 0.71985 0.73396 0.76817 0.79826 0.80875 0.81824 0.84942 0.88149 0.89269 0.90240 0.90748 0.92972 0.94419 0.94642 0.96112 0.97261 0.99050 1.01491 1.02815 1.04497 1.05804 1.08461 1.09176 1.11215 1.14543 1.15869 1.17305 1.20398 1.21345 1.28661 1.30773 1.31813 1.32420 1.42932 1.47197 1.67435 5.11311 5.12315 5.12567 5.17434 5.18490 5.29256 5.87030 5.90112 5.90531 7.32337 7.41956 8.79938 22.27909 22.30866 22.37575 22.48382 22.51144 22.53820 22.55066 22.56614 22.59981 22.63083 22.64738 22.65359 22.67629 22.75743 22.76187 41.47869 191.55795 191.66263 217.70027 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 Cl S S O C 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 -0.053593 0.199918 0.071507 -0.161469 0.462126 0.486289 -0.423097 -0.820690 -0.342046 -0.421977 -0.371832 -0.373661 -0.205186 -0.203647 -0.218530 -0.218520 -0.101919 -0.233130 -0.374065 0.250764 0.249072 0.304419 0.305317 0.265045 0.239097 0.239425 0.238923 0.259001 0.258466 0.230573 0.230623 0.232795 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 Cl S S O C C C C C C C C C C C C C C C -0.053593 0.199918 0.071507 -0.161469 0.462126 0.486289 0.076739 -0.210954 -0.077001 -0.182880 -0.132407 -0.134738 0.053815 0.054819 0.012043 0.012102 -0.101919 -0.000335 -0.374065 0.00000 1.25644120e+00 -1.41492955e+00 1.80982693e-01 3.25168597e+02 -2.16916109e+01 1.94020042e+02 6.33561608e-01 1.42733219e+01 1.38282355e+02 -6.7650 -4.1106 -2.6293 0.0015 0.0020 0.0020 8.2806 11.1666 24.7508 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.7378 10.7653 24.7179 27.0852 28.4253 60.2570 74.3071 121.8204 126.2349 139.5893 146.8199 218.8267 249.1907 290.4573 324.5218 325.6682 350.3616 401.9852 406.1198 413.0533 426.9282 475.0114 488.4636 503.1318 553.6788 561.9986 616.4885 625.0456 649.1758 650.3800 702.2415 705.3773 777.1938 803.5188 809.0627 823.7417 833.1678 852.9801 868.4429 884.0117 928.5438 943.5684 969.1369 975.2558 978.7073 989.9896 992.6753 998.9244 1002.6744 1026.4103 1072.8031 1076.1677 1111.6230 1126.2585 1147.8980 1174.2282 1186.0116 1186.3461 1188.2047 1218.4143 1225.6924 1247.9330 1295.3095 1324.9931 1338.6592 1383.9021 1384.8897 1398.2176 1436.8642 1440.1712 1458.5130 1480.7736 1483.8542 1589.4924 1593.6618 1605.8101 1613.4364 2976.7422 3044.2173 3048.6886 3121.4344 3123.9601 3126.0496 3132.2208 3138.3800 3150.5139 3156.5221 3166.7920 3172.9596 3177.7151 5.4465 4.0940 5.2067 5.1655 7.8836 8.1169 6.1903 8.4170 5.0423 8.2205 7.3852 7.0479 5.8206 6.0468 2.2265 3.9034 12.5576 2.7964 3.0161 6.6690 7.4963 3.7285 3.5061 12.0114 5.9489 8.9440 6.3330 7.0874 5.2143 5.4687 1.6472 3.7448 2.1780 2.1641 3.9013 2.1827 1.2835 1.2507 7.1489 1.5360 1.4498 1.3380 1.4187 5.4260 1.3918 5.8828 2.0662 1.3227 3.9086 2.2005 2.7405 1.5059 1.3483 1.0734 6.5724 1.0527 1.1291 1.1259 1.1118 2.1963 2.3146 1.4148 1.2686 1.2798 1.8155 5.0367 8.7993 2.4421 1.1127 2.1994 1.0959 2.4959 2.3456 7.4478 6.0926 6.1788 6.1258 1.0580 1.0579 1.1044 1.1070 1.0855 1.0899 1.0902 1.0919 1.0964 1.0890 1.1017 1.0955 1.0974 0.0002 0.0003 0.0019 0.0022 0.0038 0.0174 0.0201 0.0736 0.0473 0.0944 0.0938 0.1988 0.2130 0.3006 0.1382 0.2439 0.9082 0.2662 0.2931 0.6704 0.8050 0.4957 0.4929 1.7915 1.0745 1.6644 1.4181 1.6314 1.2947 1.3629 0.4786 1.0978 0.7751 0.8232 1.5046 0.8726 0.5249 0.5361 3.1767 0.7072 0.7365 0.7019 0.7851 3.0407 0.7855 3.3970 1.1996 0.7776 2.3152 1.3659 1.8583 1.0275 0.9817 0.8022 5.1025 0.8552 0.9357 0.9336 0.9248 1.9210 2.0487 1.2981 1.2541 1.3238 1.9168 5.6834 9.9432 2.8130 1.3535 2.6877 1.3735 3.2244 3.0429 11.0865 9.1169 9.3874 9.3955 5.5238 5.7764 6.0481 6.3551 6.2414 6.2750 6.3016 6.3366 6.4116 6.3927 6.5095 6.4980 6.5289 0.2044 0.8224 1.4587 0.0869 0.1418 0.4942 3.0830 0.0928 4.2779 4.1346 1.9298 1.5931 0.2403 0.6089 0.8754 1.5751 0.2994 0.0003 6.2528 12.8294 21.3600 11.6757 30.1427 0.8215 31.6423 17.5181 0.1143 0.9010 10.3669 42.8226 61.7407 5.2085 26.3261 34.6154 12.0570 56.1107 8.2962 0.0072 13.8165 0.4962 3.9362 4.8084 15.5482 440.3725 0.0139 0.5559 71.4711 0.0951 9.6029 3.5827 51.0802 8.5651 7.7135 1.9187 555.2360 0.0214 4.3118 4.6724 0.7667 11.3889 5.9553 25.6728 4.3014 0.1928 15.4157 2.7560 0.3327 4.3445 13.8621 8.7782 26.4542 73.7723 10.0321 1.5089 1.1136 12.1805 0.8327 12.3840 2.2368 11.1817 0.7190 6.0359 2.0220 9.3843 12.5490 35.7449 2.4039 23.4918 4.7902 0.6568 17 16 16 8 6 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 0.01 0.00 0.15 0.00 0.00 -0.16 0.00 0.01 0.01 0.00 0.00 -0.09 0.00 0.00 -0.08 -0.01 0.00 0.01 0.00 0.00 -0.16 0.00 0.00 -0.07 0.05 -0.07 0.05 -0.04 0.06 -0.15 0.12 0.06 0.04 -0.14 -0.06 0.04 0.05 -0.07 0.12 -0.03 0.06 -0.08 0.12 0.06 0.11 -0.15 -0.06 0.12 0.01 0.00 0.06 -0.02 0.00 0.15 0.00 0.00 -0.08 0.05 -0.07 -0.20 -0.04 0.05 -0.21 -0.05 0.00 -0.07 0.06 0.00 -0.07 0.07 -0.11 0.11 -0.07 0.12 -0.25 0.23 0.11 0.01 -0.24 -0.11 0.02 0.08 -0.12 0.23 -0.06 0.11 -0.13 0.22 0.11 0.14 -0.26 -0.11 0.14 -0.02 0.00 0.20 0.00 -0.02 0.05 0.00 0.00 -0.06 0.00 0.02 0.09 0.00 0.01 -0.01 0.00 0.01 -0.05 0.00 0.00 0.01 0.00 0.01 -0.07 0.00 0.00 0.01 -0.01 0.13 -0.22 0.01 -0.11 0.14 0.06 0.07 0.00 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