Gaussian 09 GINC-KIMIK2032 CBGUSER 000036919 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 238.52066099999985 0 1 AuxInfo=1/0/N:14,15,10,12,9,7,8,13,11,1,6,4,5,3,2/E:(1,2)(12,13)/CRV:3.3,4.3,8.3,9.3,11.1,15.4/rA:27ClP4OOOO1CCCC3C3C3C3CCHHHHHHHHHHHH/rB:;s2;s2;s2;s2;;s7;s7;s7;s3s8;s8s10;s1s9s11;s4;s5;s7;s8;s9;s9;s10;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16279.inp" -scrdir="/scratch/" chk=000036919.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000036919 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 35 31 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 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 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 1 2 2 2 2 3 4 5 7 7 7 7 8 8 8 9 9 9 10 10 11 12 14 14 14 15 15 15 13 3 4 5 6 11 14 15 8 9 10 16 11 12 17 13 18 19 12 20 13 21 22 23 24 25 26 27 1.7012 1.6146 1.6203 1.6204 1.5021 1.3623 1.4169 1.417 1.5605 1.541 1.52 1.0964 1.4757 1.5153 1.095 1.4978 1.0955 1.0952 1.346 1.0851 1.3362 1.0855 1.0927 1.0929 1.0932 1.0927 1.0931 1.0919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 2 2 2 8 8 8 9 9 10 7 7 7 11 11 12 7 7 7 13 13 18 7 7 12 3 3 8 8 8 10 1 1 9 4 4 4 22 22 23 5 5 5 25 25 26 2 2 2 2 2 2 3 4 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 4 5 6 5 6 6 11 14 15 9 10 16 10 16 16 11 12 17 12 17 17 13 18 19 18 19 19 12 20 20 8 13 13 10 21 21 9 11 11 22 23 24 23 24 24 25 26 27 26 27 27 102.9763 103.3783 115.2597 103.1918 115.1179 115.2248 122.9992 118.4272 118.3991 105.742 85.8078 115.0798 117.6292 113.4248 115.6726 105.5739 86.0857 113.6467 115.5682 114.7449 117.0837 103.6811 110.2873 111.7128 110.1829 112.007 108.8995 94.0143 132.5883 133.396 121.5574 127.3533 111.0867 94.0886 132.6272 133.284 120.1069 126.0397 113.8534 108.7449 109.9958 109.9932 109.0662 109.0833 109.9296 110.563 108.3638 110.7748 108.5322 110.0445 108.4916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 6 3 5 6 3 4 6 2 2 2 2 2 2 2 2 9 9 9 10 10 10 16 16 16 8 8 8 10 10 10 16 16 16 8 8 9 9 16 16 7 7 12 12 17 17 7 7 11 11 17 17 7 7 18 18 19 19 7 7 20 20 3 3 8 8 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 3 3 3 4 4 4 5 5 5 11 11 14 14 14 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 12 12 12 12 13 13 13 13 11 11 11 14 14 14 15 15 15 8 13 22 23 24 25 26 27 11 12 17 11 12 17 11 12 17 13 18 19 13 18 19 13 18 19 12 20 12 20 12 20 3 13 3 13 3 13 10 21 10 21 10 21 1 11 1 11 1 11 8 21 8 21 1 9 1 9 -173.8147 -66.6254 60.0008 -66.2782 -173.6092 59.9974 -53.3578 53.6688 179.9939 -29.365 150.0062 -176.9775 63.6442 -57.58 -58.4578 -177.2876 63.8077 -2.4894 -117.9577 124.1232 115.0559 -0.4123 -118.3315 -128.5012 116.0305 -1.8887 2.2576 -115.6834 123.0579 -91.2866 150.7725 29.5137 129.2766 11.3356 -109.9231 0.4643 -179.9203 106.05 -74.3346 -115.4061 64.2094 -178.7387 1.797 -85.598 94.9377 55.3212 -124.1431 0.4656 -179.7065 -104.9362 74.8917 115.0832 -65.0889 178.6 -1.2975 -63.3866 116.7159 57.9985 -121.899 -0.4781 179.6959 179.9116 0.0856 0.3554 -179.7542 179.7811 -0.3285 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 162 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 27 27 27 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= 7503 NPrTT= 36934 LenC2= 6843 LenP2D= 21944. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.53D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 119 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.00160 0.00237 0.00428 0.00539 0.00637 0.01105 0.01322 0.01577 0.01647 0.01790 0.01943 0.03012 0.03369 0.03866 0.05026 0.05492 0.05699 0.06253 0.07063 0.07904 0.08090 0.09569 0.09926 0.10010 0.10565 0.10757 0.11002 0.11360 0.11745 0.12384 0.12963 0.13288 0.14151 0.14693 0.15472 0.15781 0.16045 0.16167 0.16745 0.16917 0.17767 0.17922 0.18205 0.20947 0.24072 0.24170 0.24780 0.25846 0.27909 0.28107 0.29630 0.30399 0.32351 0.33068 0.33900 0.34174 0.34263 0.34416 0.34444 0.34464 0.34572 0.34640 0.34711 0.35281 0.35496 0.35746 0.37033 0.40153 0.42028 0.43457 0.44292 0.46288 0.50797 0.53796 RFO step: Lambda=-1.06126984D-07. 1 2 3 0.00291918 0.00000321 0.00000000 0.00000168 0.00000014 0.00000014 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 3.42352 3.33560 3.24222 3.22213 2.98657 2.65339 2.80965 2.81156 3.03300 2.95977 2.90586 2.08364 2.86219 2.92777 2.08797 2.85786 2.09105 2.09182 2.58344 2.06589 2.56770 2.06152 2.07761 2.08552 2.08628 2.08244 2.07808 2.08636 1.70610 1.83066 2.03848 1.76131 2.09631 1.98568 2.16100 2.07210 2.09754 1.87958 1.49209 2.00437 2.05142 1.96156 2.02231 1.79610 1.49516 2.05459 2.03621 1.98185 2.03582 1.78941 1.96083 1.95256 1.94203 1.94712 1.87314 1.65821 2.29218 2.33247 2.18021 2.14712 1.95474 1.63769 2.27608 2.36830 2.11372 2.16645 2.00300 1.82207 1.92317 1.92742 1.93168 1.92350 1.93324 1.92173 1.81612 1.92974 1.93571 1.92747 1.93048 2.72422 -1.75204 0.46419 -1.11730 -2.98268 1.10313 -0.96264 0.80280 3.07227 0.66598 -2.53054 -3.12802 1.08050 -1.06088 -1.13177 3.07607 1.00293 -0.02491 -2.05619 2.16893 2.02572 -0.00556 -2.06362 -2.22460 2.02731 -0.03076 0.04892 -2.03755 2.13739 -1.59518 2.60153 0.49328 2.27368 0.18721 -1.92104 0.00631 -3.11003 1.88459 -1.23174 -2.00911 1.15774 3.07917 -0.01275 -1.60487 1.58640 0.83903 -2.25289 0.00625 3.10268 -1.77883 1.31760 2.08212 -1.10464 3.07637 -0.06144 -1.10728 2.03810 0.98411 -2.15369 -0.00653 -3.09888 3.10886 0.01651 0.10151 -3.04400 -3.08866 0.04902 0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00002 -0.00002 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00003 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00007 0.00002 0.00004 0.00000 0.00002 -0.00001 0.00013 -0.00003 -0.00005 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00006 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00003 0.00001 0.00001 0.00001 0.00004 -0.00003 -0.00002 0.00002 0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00008 -0.00004 0.00002 0.00007 0.00008 -0.00001 0.00007 0.00002 0.00005 -0.00004 0.00000 0.00001 0.00006 0.00005 0.00003 0.00004 0.00003 0.00000 0.00000 0.00001 -0.00007 0.00000 0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 -0.00008 -0.00007 0.00012 0.00003 -0.00013 0.00011 0.00000 -0.00013 -0.00011 -0.00001 0.00002 -0.00003 0.00006 -0.00001 -0.00002 -0.00003 -0.00003 0.00002 -0.00001 -0.00005 0.00010 0.00003 -0.00007 0.00005 -0.00008 0.00005 0.00001 -0.00001 0.00002 -0.00002 -0.00001 -0.00003 0.00003 0.00002 0.00000 -0.00002 0.00000 0.00003 -0.00003 0.00001 -0.00006 -0.00005 0.00005 0.00002 0.00003 -0.00007 0.00000 0.00002 0.00000 0.00002 0.00004 0.00124 0.00124 0.00140 -0.00050 -0.00041 -0.00050 -0.00016 -0.00025 -0.00032 -0.00034 -0.00068 0.00101 0.00098 0.00101 0.00007 0.00010 0.00006 -0.00010 -0.00008 -0.00018 -0.00003 -0.00001 -0.00011 -0.00005 -0.00003 -0.00013 0.00016 0.00027 0.00027 0.00013 0.00023 0.00023 0.00011 0.00022 0.00021 0.00001 0.00010 0.00001 0.00009 0.00004 0.00012 -0.00034 -0.00002 -0.00039 -0.00008 -0.00030 0.00001 0.00001 0.00000 0.00006 0.00005 0.00003 0.00002 0.00005 -0.00019 -0.00006 -0.00030 -0.00006 -0.00030 -0.00001 0.00000 -0.00010 -0.00008 0.00020 0.00045 -0.00010 0.00014 0.00034 0.00009 0.00013 0.00008 -0.00011 -0.00003 -0.00011 -0.00007 -0.00012 0.00010 -0.00005 0.00003 -0.00005 0.00000 0.00008 -0.00002 -0.00003 0.00008 -0.00015 0.00002 0.00008 -0.00005 0.00002 0.00004 0.00002 0.00004 0.00000 0.00006 -0.00025 0.00030 0.00006 -0.00020 0.00033 -0.00025 0.00026 -0.00003 -0.00038 0.00001 -0.00002 0.00019 -0.00033 -0.00004 0.00022 0.00011 0.00001 0.00004 -0.00005 0.00010 -0.00019 -0.00009 0.00016 -0.00018 0.00014 -0.00001 -0.00001 0.00004 -0.00006 0.00002 -0.00001 0.00016 -0.00015 -0.00003 0.00023 -0.00020 0.00009 -0.00021 0.00012 -0.00002 -0.00004 0.00007 -0.00004 0.00004 -0.00001 0.00009 0.00003 -0.00001 0.00003 -0.00022 0.00010 -0.00167 -0.00189 -0.00193 0.00033 0.00012 0.00041 0.00059 0.00034 0.00045 0.00445 0.00446 -0.00083 -0.00074 -0.00075 -0.00037 -0.00047 -0.00060 0.00043 0.00047 0.00068 0.00007 0.00011 0.00032 0.00033 0.00037 0.00058 -0.00029 -0.00047 -0.00044 -0.00015 -0.00034 -0.00030 -0.00006 -0.00025 -0.00021 -0.00013 -0.00029 -0.00016 -0.00032 -0.00037 -0.00053 -0.00041 -0.00043 -0.00035 -0.00037 -0.00060 -0.00062 -0.00013 -0.00023 -0.00026 -0.00037 -0.00012 -0.00023 0.00001 0.00002 0.00021 0.00022 0.00028 0.00029 0.00013 0.00023 0.00030 0.00040 0.00028 0.00026 0.00029 0.00028 0.00026 0.00006 0.00015 0.00015 -0.00003 -0.00004 -0.00004 -0.00005 -0.00008 0.00006 -0.00004 0.00004 0.00002 0.00004 0.00011 0.00001 0.00000 0.00008 -0.00015 0.00003 0.00001 -0.00005 0.00003 0.00005 0.00004 0.00005 0.00001 0.00007 -0.00033 0.00023 0.00018 -0.00017 0.00020 -0.00015 0.00026 -0.00016 -0.00049 -0.00001 0.00000 0.00016 -0.00028 -0.00005 0.00019 0.00009 -0.00003 0.00005 -0.00006 0.00005 -0.00009 -0.00006 0.00009 -0.00013 0.00006 0.00004 0.00000 0.00003 -0.00003 0.00000 -0.00003 0.00013 -0.00012 -0.00001 0.00023 -0.00023 0.00009 -0.00018 0.00009 -0.00001 -0.00011 0.00002 0.00001 0.00006 0.00003 0.00001 0.00003 0.00001 0.00004 -0.00020 0.00013 -0.00042 -0.00065 -0.00053 -0.00017 -0.00029 -0.00009 0.00043 0.00009 0.00012 0.00411 0.00378 0.00019 0.00024 0.00026 -0.00030 -0.00037 -0.00054 0.00033 0.00039 0.00050 0.00004 0.00010 0.00021 0.00028 0.00034 0.00045 -0.00012 -0.00020 -0.00017 -0.00002 -0.00010 -0.00007 0.00005 -0.00003 0.00000 -0.00012 -0.00020 -0.00015 -0.00023 -0.00033 -0.00041 -0.00074 -0.00045 -0.00074 -0.00045 -0.00090 -0.00061 -0.00011 -0.00024 -0.00020 -0.00032 -0.00009 -0.00021 0.00005 -0.00017 0.00015 -0.00007 0.00022 0.00000 0.00012 0.00023 0.00021 0.00032 0.00048 0.00071 0.00019 0.00042 3.42378 3.33566 3.24237 3.22228 2.98654 2.65335 2.80961 2.81151 3.03293 2.95983 2.90582 2.08368 2.86221 2.92781 2.08808 2.85787 2.09105 2.09190 2.58330 2.06592 2.56770 2.06147 2.07764 2.08557 2.08632 2.08249 2.07809 2.08643 1.70578 1.83088 2.03866 1.76114 2.09651 1.98554 2.16127 2.07194 2.09705 1.87957 1.49209 2.00454 2.05114 1.96151 2.02251 1.79619 1.49513 2.05464 2.03615 1.98190 2.03573 1.78935 1.96092 1.95243 1.94210 1.94715 1.87314 1.65824 2.29215 2.33247 2.18018 2.14726 1.95462 1.63769 2.27631 2.36807 2.11381 2.16627 2.00309 1.82206 1.92307 1.92744 1.93169 1.92356 1.93326 1.92174 1.81615 1.92975 1.93575 1.92727 1.93061 2.72379 -1.75270 0.46366 -1.11747 -2.98298 1.10304 -0.96221 0.80289 3.07240 0.67009 -2.52676 -3.12784 1.08074 -1.06062 -1.13207 3.07570 1.00238 -0.02458 -2.05580 2.16943 2.02576 -0.00546 -2.06342 -2.22432 2.02765 -0.03031 0.04880 -2.03775 2.13721 -1.59521 2.60143 0.49321 2.27373 0.18718 -1.92104 0.00619 -3.11023 1.88445 -1.23197 -2.00944 1.15732 3.07842 -0.01321 -1.60561 1.58595 0.83813 -2.25350 0.00613 3.10244 -1.77903 1.31728 2.08203 -1.10485 3.07642 -0.06161 -1.10713 2.03803 0.98434 -2.15369 -0.00641 -3.09865 3.10907 0.01682 0.10199 -3.04329 -3.08847 0.04943 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000130 0.000019 0.009926 0.002920 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.703040e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 2 2 2 3 4 5 7 7 7 7 8 8 8 9 9 9 10 10 11 12 14 14 14 15 15 15 13 3 4 5 6 11 14 15 8 9 10 16 11 12 17 13 18 19 12 20 13 21 22 23 24 25 26 27 1.8116 1.7651 1.7157 1.7051 1.5804 1.4041 1.4868 1.4878 1.605 1.5662 1.5377 1.1026 1.5146 1.5493 1.1049 1.5123 1.1065 1.1069 1.3671 1.0932 1.3588 1.0909 1.0994 1.1036 1.104 1.102 1.0997 1.1041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 5 2 2 2 8 8 8 9 9 10 7 7 7 11 11 12 7 7 7 13 13 18 7 7 12 3 3 8 8 8 10 1 1 9 4 4 4 22 22 23 5 5 5 25 25 26 2 2 2 2 2 2 3 4 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 4 5 6 5 6 6 11 14 15 9 10 16 10 16 16 11 12 17 12 17 17 13 18 19 18 19 19 12 20 20 8 13 13 10 21 21 9 11 11 22 23 24 23 24 24 25 26 27 26 27 27 97.7525 104.8889 116.7961 100.9154 120.1096 113.7712 123.8162 118.7228 120.18 107.6919 85.4905 114.8422 117.5375 112.3893 115.87 102.9089 85.6663 117.7192 116.6662 113.5518 116.6439 102.5257 112.3474 111.8734 111.2704 111.5615 107.3231 95.0082 131.3322 133.6407 124.9166 123.0212 111.9981 93.8329 130.4099 135.6936 121.1075 124.1286 114.7636 104.3967 110.1897 110.433 110.6773 110.2085 110.7663 110.107 104.0559 110.5658 110.908 110.4361 110.6086 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 4 5 6 3 5 6 3 4 6 2 2 2 2 2 2 2 2 9 9 9 10 10 10 16 16 16 8 8 8 10 10 10 16 16 16 8 8 9 9 16 16 7 7 12 12 17 17 7 7 11 11 17 17 7 7 18 18 19 19 7 7 20 20 3 3 8 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 3 3 3 4 4 4 5 5 5 11 11 14 14 14 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 12 12 12 12 13 13 13 11 11 11 14 14 14 15 15 15 8 13 22 23 24 25 26 27 11 12 17 11 12 17 11 12 17 13 18 19 13 18 19 13 18 19 12 20 12 20 12 20 3 13 3 13 3 13 10 21 10 21 10 21 1 11 1 11 1 11 8 21 8 21 1 9 1 156.0861 -100.3847 26.5958 -64.0163 -170.8951 63.2046 -55.1555 45.9973 176.0282 38.1579 -144.9895 -179.2225 61.9083 -60.7841 -64.8456 176.2456 57.4636 -1.4272 -117.8109 124.2707 116.0651 -0.3186 -118.237 -127.4601 116.1561 -1.7623 2.8032 -116.7428 122.4633 -91.3973 149.0567 28.2628 130.2724 10.7264 -110.0675 0.3614 -178.1917 107.9793 -70.5738 -115.1135 66.3334 176.4232 -0.7308 -91.9521 90.8938 48.0731 -129.081 0.358 177.7703 -101.9196 75.4926 119.2965 -63.2912 176.2629 -3.5201 -63.4422 116.7748 56.3856 -123.3974 -0.374 -177.553 178.1247 0.9457 5.8161 -174.4084 -176.9671 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 238.52066099999985 AuxInfo=1/0/N:14,15,10,12,9,7,8,13,11,1,6,4,5,3,2/E:(1,2)(12,13)/CRV:3.3,4.3,8.3,9.3,11.1,15.4/rA:27ClP4OOOO1CCCC3C3C3C3CCHHHHHHHHHHHH/rB:;s2;s2;s2;s2;;s7;s7;s7;s3s8;s8s10;s1s9s11;s4;s5;s7;s8;s9;s9;s10;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.689881 0.000000 3.177180 1.614619 0.000000 5.280271 1.620322 2.531278 0.000000 4.892581 1.620389 2.538381 2.539580 0.000000 5.741621 1.502052 2.633051 2.635872 2.637487 0.000000 4.023504 4.580970 3.727783 6.059656 4.777811 4.626537 0.000000 3.975131 3.087257 2.477474 4.605747 3.514072 3.078269 1.560527 0.000000 2.773792 4.932969 3.698738 6.191223 5.060070 5.387382 1.541044 2.472844 0.000000 4.846774 5.013336 4.209250 6.435580 5.608648 4.704473 1.520013 2.097352 2.618745 0.000000 2.711888 2.618958 1.362337 3.845297 3.134088 3.253305 2.418558 1.475683 2.376454 3.090347 0.000000 4.818479 3.905946 3.324654 5.297382 4.732332 3.439915 2.099682 1.515344 3.178745 1.346018 2.530633 0.000000 1.701218 3.843232 2.418733 4.895053 4.108906 4.588767 2.389585 2.319885 1.497813 3.283378 1.336189 3.245073 0.000000 5.666909 2.611335 3.084255 1.416945 3.879340 3.210415 6.638736 5.205632 6.732761 6.744651 4.406962 5.558490 5.404912 0.000000 4.483216 2.611026 2.966765 2.968121 1.416960 3.924067 5.353805 4.321105 5.243336 6.377357 3.561694 5.660303 4.165517 4.290803 0.000000 4.794562 5.147034 4.516149 6.696337 5.061340 5.126033 1.096427 2.255642 2.218194 2.226345 3.260050 2.878000 3.227739 7.418533 5.647153 0.000000 4.708932 2.879208 2.833656 4.495414 2.977408 2.722487 2.237214 1.095025 3.274348 2.883478 2.174740 2.237479 3.125085 5.305192 3.977750 2.464732 0.000000 3.052148 5.470920 4.340304 6.721981 5.280073 6.037446 2.178455 3.185159 1.095509 3.489900 3.085162 4.104250 2.139121 7.415633 5.283084 2.365404 3.735802 0.000000 3.039608 5.748169 4.393262 6.923907 6.046870 6.139150 2.196113 3.251671 1.095156 2.737213 3.135458 3.534321 2.161514 7.292853 6.213873 2.901602 4.175067 1.782338 0.000000 5.562898 6.052292 5.210048 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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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|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 0.74381 1.22406 0.97425 1.00987 1.08888 0.91166 1.80288 1.78761 1.79868 0.22689 0.22794 0.22759 0.92998 0.73770 0.87245 0.92998 0.60974 0.86724 0.74217 1.22742 0.95265 1.02743 1.03664 0.10599 1.83043 1.83515 1.82997 0.16527 0.16354 0.16548 0.57265 0.62637 0.56651 0.28962 0.14005 0.28878 1.13207 0.85965 0.91469 0.92149 1.02873 1.27161 1.23069 0.23999 0.45641 0.46409 1.13218 0.85958 0.92272 0.93247 1.13846 1.29511 1.05996 0.38793 0.49473 0.27428 1.13221 0.85954 0.92477 0.94005 1.31489 1.03884 1.13283 0.51570 0.24438 0.38251 1.13257 0.85910 0.95834 0.99941 1.20072 0.99473 1.18631 0.46309 0.31505 0.46684 1.17431 0.81408 0.72855 0.59237 0.85162 0.85873 0.91625 0.06022 0.04509 0.18843 1.17423 0.81403 0.73325 0.56699 0.88313 0.87774 0.91084 0.03475 0.08323 0.20343 1.17424 0.81418 0.72894 0.61178 0.88095 0.88716 0.92448 0.13191 0.10292 0.18003 1.17448 0.81407 0.76155 0.48381 0.94534 0.83359 0.80138 0.13639 0.14364 0.17286 1.17430 0.81404 0.76539 0.17699 0.76239 0.94182 0.87710 -0.03236 -0.02998 0.11059 1.17451 0.81401 0.76643 0.48408 0.91272 0.85042 0.80831 0.04078 0.18431 0.18945 1.17433 0.81393 0.74127 0.65139 0.92705 0.82199 0.86261 0.16414 0.02105 0.22897 1.17426 0.81438 0.74836 0.66673 0.98966 0.97524 0.70636 0.20605 0.17653 0.05096 1.17425 0.81434 0.74783 0.67244 0.98730 0.68995 0.99812 0.17752 0.04182 0.21576 0.51854 0.22437 0.51541 0.18360 0.51574 0.24764 0.51403 0.23962 0.51703 0.22687 0.51497 0.21308 0.51472 0.24092 0.51625 0.23780 0.51541 0.23631 0.51499 0.23155 0.51485 0.24155 0.51776 0.23611 -0.7428 2.2148 -0.7583 2.4560 -91.2397 -108.4728 -98.0698 6.7764 -8.2435 8.8487 8.0211 -9.2120 1.1909 6.7764 -8.2435 8.8487 -29.5617 -35.3035 12.8618 -8.3239 -9.5059 -17.6983 6.7860 -13.3229 7.0869 9.9262 -2736.8043 -1424.1116 -646.9545 96.1761 -101.1040 125.1374 81.1926 -53.8528 62.7982 -711.2539 -529.0730 -322.5626 61.9122 5.4521 36.9984 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 0 238.52066099999985 AuxInfo=1/0/N:14,15,10,12,9,7,8,13,11,1,6,4,5,3,2/E:(1,2)(12,13)/CRV:3.3,4.3,8.3,9.3,11.1,15.4/rA:27ClP4OOOO1CCCC3C3C3C3CCHHHHHHHHHHHH/rB:;s2;s2;s2;s2;;s7;s7;s7;s3s8;s8s10;s1s9s11;s4;s5;s7;s8;s9;s9;s10;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.735529 0.000000 3.159744 1.765125 0.000000 4.993484 1.715708 2.622282 0.000000 5.898912 1.705078 2.751292 2.637964 0.000000 5.392720 1.580427 2.851081 2.856910 2.752721 0.000000 4.153276 4.870924 3.812352 6.277429 5.491271 4.826091 0.000000 4.133486 3.378375 2.588459 4.898477 3.901318 3.450950 1.604996 0.000000 2.898300 5.176950 3.754096 6.259617 6.043197 5.357671 1.566241 2.560666 0.000000 4.960407 4.966476 4.360111 6.463654 5.750599 4.424001 1.537716 2.133656 2.654178 0.000000 2.809003 2.801045 1.404114 3.948948 3.698315 3.321029 2.440531 1.514606 2.419673 3.136823 0.000000 4.961019 3.774133 3.526044 5.362213 4.517651 3.146829 2.144893 1.549309 3.259008 1.367099 2.607806 0.000000 1.811648 3.995390 2.428407 4.863970 5.001105 4.446452 2.401585 2.383701 1.512313 3.305100 1.358768 3.309208 0.000000 4.541684 2.757906 3.143378 1.486804 4.048896 3.514270 6.613933 5.466811 6.301084 6.747712 4.293082 5.817835 4.858924 0.000000 6.113917 2.769749 3.241175 3.032929 1.487813 4.123848 6.224105 4.737961 6.586666 6.776575 4.313862 5.669263 5.465071 4.418933 0.000000 4.935709 5.655616 4.591089 7.100888 6.014713 5.685752 1.102615 2.297551 2.232590 2.249430 3.281659 2.925347 3.243504 7.549932 6.632592 0.000000 4.886348 3.488019 2.899923 5.050818 3.493666 3.750862 2.333786 1.104906 3.400071 2.952548 2.202779 2.270793 3.209133 5.873800 4.217181 2.582439 0.000000 3.187461 5.945490 4.384614 6.950669 6.646165 6.302907 2.235053 3.304265 1.106537 3.546678 3.145885 4.209919 2.173857 7.017082 6.991683 2.414518 3.913300 0.000000 3.138367 5.782800 4.468241 6.799212 6.837194 5.756573 2.229408 3.341062 1.106941 2.771429 3.189351 3.609798 2.177804 6.644663 7.482219 2.926893 4.299336 1.783025 0.000000 5.638127 5.908506 5.362199 7.367320 6.762915 5.192791 2.404190 3.226673 3.278336 1.093221 4.142763 2.264279 4.126376 7.540729 7.840002 2.918280 4.016137 4.109699 3.052745 0.000000 5.617258 3.562828 3.824916 5.144864 4.330933 2.538068 3.235297 2.404525 4.267152 2.278938 3.252717 1.090910 4.113230 5.646501 5.658564 3.984589 2.915696 5.256357 4.535487 2.902415 0.000000 5.288067 3.644530 4.065327 2.057223 4.676140 4.473882 7.653001 6.493974 7.281033 7.839084 5.286219 6.901126 5.806036 1.099424 4.801801 8.563131 6.832691 7.931397 7.634310 8.637785 6.711597 0.000000 3.506190 3.019438 2.744244 2.135684 4.375119 3.873331 6.064778 5.097721 5.538180 6.358003 3.749348 5.600384 4.066084 1.103608 4.642438 6.998137 5.601209 6.180706 5.864003 7.150176 5.628717 1.812056 0.000000 4.925559 3.014470 3.631591 2.139049 4.484025 3.240829 6.705189 5.609593 6.464003 6.592527 4.579769 5.662720 5.131366 1.104013 5.137405 7.708732 6.126692 7.299092 6.664234 7.274176 5.348626 1.807248 1.816804 0.000000 6.390032 3.060380 3.685215 2.686174 2.134295 4.455805 7.055162 5.572448 7.270843 7.562736 4.942832 6.431098 6.014588 4.019013 1.101981 7.551091 5.180893 7.698583 8.104732 8.606173 6.342800 4.166918 4.384238 4.814583 0.000000 7.065395 3.642977 4.178389 4.045367 2.053674 4.804722 6.732354 5.259084 7.262323 7.279991 5.090568 6.167083 6.277092 5.473056 1.099670 7.001406 4.545464 7.614876 8.206648 8.339666 6.132049 5.823461 5.737219 6.142055 1.813438 0.000000 5.388618 3.011724 2.829605 3.329438 2.141631 4.470998 5.699554 4.357206 5.908887 6.471962 3.794702 5.522792 4.799231 4.512722 1.104056 6.055924 3.863205 6.186963 6.858160 7.558054 5.720375 4.948459 4.469487 5.327003 1.811883 1.811876 0.000000 0.6400564 0.3579227 0.2834886 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= 186 186 186 186 186 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 7503 NPrTT= 36934 LenC2= 6782 LenP2D= 21489. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.87D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 185 185 185 185 185 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1450.77237106929 -1450.64659038471 0.125780684583 -1451.01211769557 -0.365527310860 -1451.17336006179 -0.161242366215 -1451.22885268874 -0.055492626960 -1451.23214631303 -0.003293624290 -1451.23310937295 -0.000963059912 -1451.23332630955 -0.000216936599 -1451.23334699877 -0.000020689225 -1451.23334916415 -0.000002165375 -1451.23353228841 -0.000183124263 -1451.23353181822 0.000000470190 -1451.23353265394 -0.000000835720 -1451.23353278944 -0.000000135504 -1451.23353280868 -0.000000019241 -1451.23353280970 -0.000000001015 -1451.23353280982 -0.000000000122 -1451.23353280983 -0.000000000010 -1451.23353280985 -0.000000000017 -1451.23353281 19 1.447715186321e+03 -6.118926211813e+03 1.873040819931e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 939524096 MDV= 774765328 LenX= 774765328 LenY= 774728787 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.92248409e-01 8.71374060e-01 -2.98327459e-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 17 15 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.010991834 0.045975978 -0.024015883 0.018576790 -0.008633686 0.017219876 -0.018118007 0.041761056 -0.047675715 0.032986587 0.028689911 0.006927774 0.000248036 -0.010236403 0.040229649 -0.012814198 -0.080200842 0.005430776 -0.008971188 0.006441531 0.002702926 0.004595921 -0.016113523 0.016653622 -0.006452503 0.000598735 0.005054430 -0.019924533 -0.000932868 -0.000898036 -0.012562090 -0.003543937 0.010655326 0.014039960 -0.020990988 -0.010751646 -0.012419515 -0.017587257 0.009482767 0.008216797 -0.006962718 -0.029150744 0.006875599 0.033344867 0.009327366 -0.001507058 0.000496169 0.003330090 0.006705512 -0.004381128 0.002396829 -0.004129011 0.007337326 0.002498991 -0.005637078 0.003177987 -0.004353364 -0.005152034 -0.000817576 -0.001694418 0.004568780 -0.002218905 -0.001287955 0.004592997 0.002397100 0.001526278 -0.004787246 0.002730263 -0.007347192 -0.000054705 -0.008382344 -0.003196181 0.006084492 0.003577103 -0.004173877 -0.000292285 -0.001836995 0.005642112 -0.005661852 0.006311147 -0.004533803 0.080200842 0.017143310 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1451.27820875076 -1451.27823821371 -0.000029462959 -1451.27823664313 0.000001570589 -1451.27823852521 -0.000001882087 -1451.27823853505 -0.000000009837 -1451.27823855871 -0.000000023663 -1451.27823856006 -0.000000001349 -1451.27823856012 -0.000000000061 -1451.27823856012 0.000000000006 -1451.27823856014 -0.000000000023 -1451.27823856 10 1.445887019410e+03 -6.014163347601e+03 1.822294869431e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 939524096 MDV= 774765328 LenX= 774765328 LenY= 774728787 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= 18145 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.705052 -76.533597 -18.818630 -18.810913 -18.810192 -18.765829 -9.977028 -9.961175 -9.960582 -9.959534 -9.928011 -9.925763 -9.919156 -9.908796 -9.908006 -9.183846 -7.009461 -6.996081 -6.995542 -6.502273 -4.718793 -4.718400 -4.718132 -1.004363 -0.961138 -0.946492 -0.899696 -0.820842 -0.782167 -0.709662 -0.677919 -0.657281 -0.643783 -0.596687 -0.573695 -0.550356 -0.500856 -0.482041 -0.472691 -0.457210 -0.454695 -0.432325 -0.415452 -0.413639 -0.409343 -0.401445 -0.396402 -0.391457 -0.373818 -0.353806 -0.349696 -0.334242 -0.332694 -0.317233 -0.308712 -0.296072 -0.287068 -0.283078 -0.277470 -0.266052 -0.265592 -0.263099 -0.254492 -0.226149 -0.200497 -0.080009 -0.037600 -0.020763 -0.011961 -0.000749 0.007503 0.048363 0.066101 0.075754 0.080564 0.084231 0.109566 0.114824 0.117138 0.125162 0.132157 0.138179 0.156040 0.162127 0.168302 0.171954 0.172312 0.173937 0.181049 0.191693 0.213073 0.215567 0.227240 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0.00974 -0.02643 0.08921 0.07621 -0.01520 0.00228 0.10503 0.01397 -0.24282 0.11858 0.12913 0.10836 -0.11147 0.12808 0.08042 -0.14090 -0.08691 -0.06433 -0.28913 0.16303 0.12854 0.28335 0.33962 0.30308 -0.16567 0.17206 -0.30782 -0.89795 -0.07101 -0.65773 -0.39517 -0.35944 -0.02001 -1.01234 -0.30089 0.31397 -0.68263 0.17198 -0.57372 0.20785 -0.59373 -0.75851 -0.73261 -0.78820 -0.56812 -1.10472 0.10414 -0.20992 0.69191 -0.17907 0.03374 0.11464 -0.02710 -0.15698 -0.11534 -0.23582 -0.30858 0.00575 -0.02613 0.00987 -0.00440 0.00757 0.00758 0.05237 -0.02821 0.00389 -0.00874 0.11888 -0.14744 -0.01950 -0.00073 -0.00962 -0.03209 -0.00269 0.01960 0.00574 -0.00016 0.03160 0.01114 -0.00538 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|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 0.74383 1.22403 0.97455 1.01037 1.08860 0.92179 1.80174 1.79520 1.79055 0.22738 0.22818 0.22842 0.91044 0.82404 0.76633 0.93945 0.83147 0.73610 0.74229 1.22726 0.95476 1.02616 1.05080 0.22545 1.82819 1.83082 1.82865 0.16576 0.16468 0.16570 0.53909 0.57451 0.54376 0.28580 0.15421 0.27761 1.13237 0.85938 0.93765 0.93340 0.99231 1.13652 1.29179 0.26961 0.45615 0.51281 1.13243 0.85937 0.93985 0.95221 1.12687 1.26979 1.00209 0.44892 0.50753 0.27724 1.13245 0.85934 0.94214 0.95210 1.26102 1.09069 1.04555 0.48502 0.35959 0.37087 1.13274 0.85900 0.97002 1.01041 1.17520 0.94957 1.18291 0.47635 0.33694 0.48784 1.17439 0.81411 0.72973 0.60108 0.85175 0.85948 0.87946 0.10726 0.05768 0.13778 1.17435 0.81407 0.72997 0.61386 0.84782 0.86118 0.90855 0.06025 0.07777 0.22623 1.17429 0.81421 0.72825 0.64052 0.86423 0.90581 0.89846 0.11054 0.16692 0.14361 1.17452 0.81409 0.76074 0.50847 0.91872 0.86162 0.77788 0.11532 0.10224 0.24231 1.17444 0.81405 0.76770 0.24407 0.74125 0.88576 0.89776 -0.04251 0.09250 -0.01707 1.17457 0.81404 0.76925 0.50518 0.91373 0.87469 0.75354 0.06667 0.13901 0.18670 1.17451 0.81395 0.74148 0.67764 0.90397 0.82737 0.79350 0.11522 0.16337 0.08696 1.17439 0.81437 0.75095 0.68355 0.98975 0.97784 0.65313 0.20717 0.18842 0.04523 1.17439 0.81434 0.75225 0.68209 0.94084 0.72788 0.95129 0.17266 0.07716 0.18826 0.51544 0.23689 0.51165 0.22894 0.51095 0.25414 0.50851 0.24907 0.51344 0.23477 0.50788 0.19854 0.51119 0.24482 0.50875 0.23303 0.51106 0.24637 0.51021 0.23392 0.51097 0.24675 0.51084 0.24714 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 Cl P O O O O C C C C C C C C C H H H H H H H H H H H H -0.042466 1.414521 -0.521995 -0.516308 -0.498771 -0.580981 -0.212722 -0.314050 -0.446843 -0.275912 0.442054 -0.197354 -0.297965 -0.484785 -0.481151 0.247670 0.259411 0.234908 0.242425 0.251791 0.293579 0.243998 0.258220 0.242568 0.255868 0.242273 0.242018 0.00000 -1.85968773e-01 9.74670649e-01 2.14600140e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4727 2.4774 0.5455 2.5804 -89.0443 -110.3492 -95.8888 8.5208 -3.6385 6.5186 9.3831 -11.9217 2.5386 8.5208 -3.6385 6.5186 -33.3707 -15.7895 56.7053 -14.7485 13.8776 7.6037 25.6320 2.2707 23.8630 3.1025 -2945.8599 -1080.9257 -1111.3551 77.8044 -128.8720 56.7189 232.5079 -144.5688 248.7805 -683.6231 -615.5723 -376.9171 115.4604 -34.6547 39.2282 0 -1451.2782386 4.215E-9 1.444E-5 6.9761121,-8.8635054,1.8873933,6.3350126,-2.7051049,4.8464362 C01 [X(C9H12Cl1O4P1)] -0.1859688 0.9746706 0.2146001 @ 0.000010262 0.000002635 -0.000016395 -0.000034479 0.000013451 -0.000019684 0.000032083 -0.000000787 -0.000024811 -0.000012548 0.000023656 -0.000001658 0.000025010 0.000010079 0.000039610 0.000028977 0.000001328 0.000009147 0.000018217 -0.000024447 0.000011381 -0.000027873 0.000000417 -0.000016382 0.000004259 0.000019331 0.000000557 0.000020800 -0.000002261 -0.000007351 0.000008416 0.000003760 -0.000006679 -0.000015813 -0.000005354 -0.000000892 0.000007991 -0.000042433 0.000020315 0.000003973 -0.000004551 0.000005463 -0.000013270 -0.000008953 -0.000007999 -0.000006075 0.000003846 -0.000004208 0.000001775 0.000003837 0.000021915 -0.000007651 -0.000012209 -0.000003825 -0.000006397 -0.000018718 -0.000012367 -0.000002915 -0.000013000 0.000000148 -0.000011886 0.000008609 -0.000002464 0.000004866 0.000010903 0.000005102 -0.000009609 0.000011131 0.000010841 0.000002953 -0.000004922 0.000012100 -0.000004942 0.000008694 -0.000006366 -0.000007598 0.000001547 0.000006909 -0.000008527 0.000014409 -0.000012408 238.52066099999985 AuxInfo=1/0/N:14,15,10,12,9,7,8,13,11,1,6,4,5,3,2/E:(1,2)(12,13)/CRV:3.3,4.3,8.3,9.3,11.1,15.4/rA:27ClP4OOOO1CCCC3C3C3C3CCHHHHHHHHHHHH/rB:;s2;s2;s2;s2;;s7;s7;s7;s3s8;s8s10;s1s9s11;s4;s5;s7;s8;s9;s9;s10;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000036919 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C9H12ClO4P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.52066099999985 0 1 AuxInfo=1/0/N:14,15,10,12,9,7,8,13,11,1,6,4,5,3,2/E:(1,2)(12,13)/CRV:3.3,4.3,8.3,9.3,11.1,15.4/rA:27ClP4OOOO1CCCC3C3C3C3CCHHHHHHHHHHHH/rB:;s2;s2;s2;s2;;s7;s7;s7;s3s8;s8s10;s1s9s11;s4;s5;s7;s8;s9;s9;s10;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6107.inp" -scrdir="/scratch/" chk=000036919-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 000036919 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 35 31 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 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 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| 0.000385 0.000079 0.120978 0.033091 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.389300e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1294.7032341915 190 432 190 65 65 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 27 27 27 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 0 238.52066099999985 AuxInfo=1/0/N:14,15,10,12,9,7,8,13,11,1,6,4,5,3,2/E:(1,2)(12,13)/CRV:3.3,4.3,8.3,9.3,11.1,15.4/rA:27ClP4OOOO1CCCC3C3C3C3CCHHHHHHHHHHHH/rB:;s2;s2;s2;s2;;s7;s7;s7;s3s8;s8s10;s1s9s11;s4;s5;s7;s8;s9;s9;s10;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.735529 0.000000 3.159743 1.765126 0.000000 4.993484 1.715708 2.622283 0.000000 5.898912 1.705077 2.751292 2.637964 0.000000 5.392719 1.580427 2.851081 2.856911 2.752720 0.000000 4.153276 4.870925 3.812352 6.277429 5.491271 4.826090 0.000000 4.133486 3.378375 2.588458 4.898477 3.901317 3.450950 1.604997 0.000000 2.898300 5.176950 3.754095 6.259617 6.043197 5.357670 1.566241 2.560666 0.000000 4.960407 4.966476 4.360110 6.463654 5.750598 4.424000 1.537715 2.133655 2.654177 0.000000 2.809002 2.801046 1.404113 3.948948 3.698315 3.321028 2.440531 1.514606 2.419673 3.136823 0.000000 4.961019 3.774133 3.526044 5.362214 4.517651 3.146828 2.144893 1.549309 3.259008 1.367099 2.607806 0.000000 1.811648 3.995391 2.428406 4.863970 5.001105 4.446452 2.401586 2.383701 1.512313 3.305100 1.358767 3.309208 0.000000 4.541684 2.757907 3.143378 1.486805 4.048896 3.514271 6.613933 5.466812 6.301084 6.747712 4.293082 5.817835 4.858924 0.000000 6.113917 2.769749 3.241175 3.032929 1.487814 4.123848 6.224106 4.737961 6.586666 6.776575 4.313862 5.669264 5.465071 4.418933 0.000000 4.935709 5.655617 4.591089 7.100889 6.014713 5.685752 1.102615 2.297551 2.232590 2.249430 3.281660 2.925347 3.243504 7.549933 6.632593 0.000000 4.886348 3.488019 2.899923 5.050818 3.493665 3.750862 2.333786 1.104906 3.400072 2.952548 2.202779 2.270793 3.209133 5.873800 4.217181 2.582440 0.000000 3.187462 5.945490 4.384614 6.950670 6.646165 6.302907 2.235053 3.304265 1.106538 3.546678 3.145885 4.209919 2.173858 7.017082 6.991684 2.414518 3.913300 0.000000 3.138368 5.782801 4.468241 6.799212 6.837194 5.756572 2.229408 3.341062 1.106941 2.771428 3.189351 3.609798 2.177805 6.644664 7.482219 2.926893 4.299336 1.783025 0.000000 5.638127 5.908506 5.362198 7.367320 6.762914 5.192790 2.404190 3.226673 3.278336 1.093221 4.142763 2.264279 4.126376 7.540730 7.840002 2.918280 4.016137 4.109699 3.052745 0.000000 5.617258 3.562828 3.824915 5.144864 4.330932 2.538067 3.235297 2.404525 4.267152 2.278938 3.252716 1.090911 4.113229 5.646501 5.658564 3.984589 2.915696 5.256357 4.535487 2.902415 0.000000 5.288067 3.644530 4.065328 2.057223 4.676140 4.473882 7.653001 6.493974 7.281033 7.839083 5.286219 6.901126 5.806035 1.099423 4.801801 8.563131 6.832691 7.931397 7.634311 8.637784 6.711596 0.000000 3.506190 3.019438 2.744244 2.135684 4.375119 3.873331 6.064778 5.097720 5.538179 6.358002 3.749348 5.600384 4.066084 1.103607 4.642438 6.998138 5.601209 6.180706 5.864003 7.150176 5.628717 1.812056 0.000000 4.925558 3.014470 3.631591 2.139049 4.484025 3.240830 6.705190 5.609594 6.464003 6.592527 4.579769 5.662721 5.131366 1.104013 5.137405 7.708732 6.126693 7.299092 6.664234 7.274176 5.348626 1.807247 1.816803 0.000000 6.390032 3.060380 3.685215 2.686174 2.134295 4.455805 7.055163 5.572448 7.270843 7.562735 4.942832 6.431098 6.014587 4.019013 1.101981 7.551091 5.180892 7.698584 8.104732 8.606172 6.342800 4.166919 4.384238 4.814584 0.000000 7.065396 3.642976 4.178389 4.045367 2.053674 4.804721 6.732354 5.259083 7.262323 7.279991 5.090568 6.167083 6.277092 5.473056 1.099671 7.001407 4.545464 7.614876 8.206648 8.339666 6.132049 5.823461 5.737219 6.142056 1.813438 0.000000 5.388618 3.011723 2.829606 3.329439 2.141632 4.470997 5.699554 4.357205 5.908887 6.471961 3.794701 5.522791 4.799230 4.512722 1.104056 6.055924 3.863205 6.186962 6.858159 7.558054 5.720375 4.948459 4.469486 5.327003 1.811883 1.811877 0.000000 C9H12ClO4P 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 0 238.52066099999985 AuxInfo=1/0/N:14,15,10,12,9,7,8,13,11,1,6,4,5,3,2/E:(1,2)(12,13)/CRV:3.3,4.3,8.3,9.3,11.1,15.4/rA:27ClP4OOOO1CCCC3C3C3C3CCHHHHHHHHHHHH/rB:;s2;s2;s2;s2;;s7;s7;s7;s3s8;s8s10;s1s9s11;s4;s5;s7;s8;s9;s9;s10;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6400565 0.3579228 0.2834886 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= 7503 NPrTT= 36934 LenC2= 6782 LenP2D= 21489. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.87D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 185 185 185 185 185 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1450.82698725234 -1450.49557950281 0.331407749532 -1450.87102372055 -0.375444217744 -1450.34632598951 0.524697731044 -1451.26703791440 -0.920711924893 -1451.27257681850 -0.005538904100 -1451.27788900885 -0.005312190354 -1451.27814406969 -0.000255060839 -1451.27819056719 -0.000046497500 -1451.27820366871 -0.000013101520 -1451.27822409540 -0.000020426683 -1451.27821658574 0.000007509658 -1451.27822518460 -0.000008598863 -1451.27822520827 -0.000000023667 -1451.27822532251 -0.000000114242 -1451.27822532645 -0.000000003943 -1451.27822532661 -0.000000000153 -1451.27822532666 -0.000000000056 -1451.27822532663 0.000000000031 -1451.27822533 19 1.445887095974e+03 -6.014163906191e+03 1.822295350699e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242921. IVT= 129496 IEndB= 129496 NGot= 939524096 MDV= 774765016 LenX= 774765016 LenY= 774728475 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= 18145 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168121566. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 9.67D-15 1.19D-09 XBig12= 2.49D+02 6.55D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.67D-15 1.19D-09 XBig12= 1.02D+02 2.36D+00. 81 vectors produced by pass 2 Test12= 9.67D-15 1.19D-09 XBig12= 4.24D-01 7.07D-02. 81 vectors produced by pass 3 Test12= 9.67D-15 1.19D-09 XBig12= 2.07D-04 1.97D-03. 60 vectors produced by pass 4 Test12= 9.67D-15 1.19D-09 XBig12= 3.90D-08 2.02D-05. 7 vectors produced by pass 5 Test12= 9.67D-15 1.19D-09 XBig12= 3.90D-12 2.04D-07. 3 vectors produced by pass 6 Test12= 9.67D-15 1.19D-09 XBig12= 1.05D-15 3.23D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 394 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 162.272 -1.022 142.380 2.900 2.710 109.429 279.232 -21.889 261.365 7.840 19.548 196.565 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1428.200S Thu May 4 20:38:11 2017 -100.70503 -76.53361 -18.81865 -18.81093 -18.81017 -18.76583 -9.97703 -9.96118 -9.96058 -9.95953 -9.92801 -9.92576 -9.91915 -9.90877 -9.90798 -9.18382 -7.00944 -6.99606 -6.99552 -6.50228 -4.71880 -4.71841 -4.71814 -1.00437 -0.96114 -0.94649 -0.89970 -0.82084 -0.78215 -0.70965 -0.67792 -0.65728 -0.64378 -0.59668 -0.57369 -0.55035 -0.50086 -0.48204 -0.47269 -0.45720 -0.45469 -0.43233 -0.41546 -0.41364 -0.40934 -0.40145 -0.39640 -0.39145 -0.37382 -0.35381 -0.34969 -0.33424 -0.33269 -0.31723 -0.30871 -0.29607 -0.28707 -0.28307 -0.27746 -0.26604 -0.26559 -0.26310 -0.25449 -0.22613 -0.20049 -0.08001 -0.03759 -0.02076 -0.01196 -0.00075 0.00749 0.04835 0.06608 0.07574 0.08057 0.08424 0.10956 0.11482 0.11715 0.12515 0.13217 0.13819 0.15604 0.16213 0.16830 0.17196 0.17231 0.17396 0.18105 0.19168 0.21307 0.21556 0.22723 0.23237 0.24922 0.25793 0.26305 0.27654 0.28491 0.29113 0.29669 0.30214 0.30281 0.32299 0.33332 0.34674 0.35693 0.36822 0.37511 0.39278 0.39775 0.40578 0.42519 0.43803 0.43967 0.45535 0.46287 0.48729 0.50628 0.51182 0.51669 0.53176 0.54937 0.55881 0.58825 0.62614 0.62716 0.65074 0.68009 0.68575 0.69415 0.70883 0.71203 0.73171 0.74333 0.78416 0.80810 0.83602 0.84919 0.86143 0.88004 0.88855 0.90269 0.94243 0.96379 0.98693 0.99709 1.00089 1.02670 1.04669 1.05393 1.07445 1.08490 1.09538 1.10452 1.11986 1.14289 1.16886 1.18552 1.21164 1.27836 1.30590 1.44632 1.48627 1.54346 1.60722 1.78292 4.63229 4.66546 4.70621 5.88210 5.90462 5.91355 6.21469 8.81187 22.30895 22.44766 22.47825 22.50001 22.54976 22.60616 22.63699 22.70105 22.71801 41.41748 41.46718 41.47937 41.55889 166.56872 217.71289 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 Cl P O O O O C C C C C C C C C H H H H H H H H H H H H -0.042491 1.414603 -0.521905 -0.516373 -0.498790 -0.580946 -0.212785 -0.313847 -0.446743 -0.275931 0.441778 -0.197232 -0.298105 -0.484775 -0.481186 0.247682 0.259350 0.234914 0.242429 0.251804 0.293587 0.243991 0.258200 0.242565 0.255866 0.242293 0.242048 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 Cl P O O O O C C C C C C C C C -0.042491 1.414603 -0.521905 -0.516373 -0.498790 -0.580946 0.034896 -0.054497 0.030600 -0.024127 0.441778 0.096355 -0.298105 0.259981 0.259021 0.00000 -2.09490611e-01 4.61905455e-01 8.79517332e-01 1.62271975e+02 -1.02248519e+00 1.42380123e+02 2.89961359e+00 2.70958761e+00 1.09428900e+02 -6.0634 -0.0027 -0.0020 -0.0016 0.9642 7.8165 14.4894 17.6882 65.3751 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.4225 16.5513 65.3543 68.0623 94.3540 96.3489 105.6045 109.9063 132.1572 145.4207 155.4474 194.4950 238.2899 244.2109 281.4107 305.4446 340.8441 352.4648 381.8016 408.0461 429.2441 468.6997 497.3135 601.3828 620.7073 681.6033 704.0952 741.7906 773.8206 815.6445 862.8638 873.9166 915.7000 934.0203 961.8282 963.5050 974.7149 1009.6786 1024.7834 1071.3149 1081.3707 1111.5773 1116.1375 1118.0950 1128.7367 1132.5493 1137.0299 1143.1556 1174.8053 1192.7194 1241.6420 1263.8660 1274.9792 1300.6543 1423.1598 1425.5782 1454.8841 1461.0151 1463.2590 1471.7833 1474.0368 1566.7290 1675.5376 2987.9382 2993.2415 2999.4809 3025.2798 3035.0924 3055.9951 3100.7424 3109.9564 3138.3571 3140.1042 3160.9165 3213.2344 5.1705 5.9571 3.5485 2.9904 1.5722 1.5665 2.1062 2.0413 3.9145 4.6723 7.0025 4.2780 3.4526 6.9088 6.0962 5.2803 5.7576 6.2128 7.0729 6.1464 3.5973 5.2149 9.3882 6.4246 6.2546 6.1694 9.2230 7.0177 1.6024 2.2244 2.4970 2.2451 3.0255 1.8547 10.6791 8.2324 2.3800 2.0506 1.3442 14.2691 1.9497 1.2358 1.2686 1.9843 1.2805 1.2946 2.0066 1.3928 2.0082 1.4073 1.4317 2.0197 2.8355 1.6292 1.1218 1.1224 1.0518 1.0495 1.0939 1.0537 1.0539 5.6503 9.1572 1.0590 1.0292 1.0288 1.0858 1.1011 1.0897 1.1065 1.1051 1.1039 1.1054 1.0907 1.1142 0.0005 0.0010 0.0089 0.0082 0.0082 0.0086 0.0138 0.0145 0.0403 0.0582 0.0997 0.0953 0.1155 0.2428 0.2844 0.2903 0.3941 0.4547 0.6075 0.6030 0.3905 0.6750 1.3680 1.3690 1.4198 1.6887 2.6939 2.2751 0.5653 0.8719 1.0953 1.0102 1.4947 0.9533 5.8208 4.5028 1.3323 1.2317 0.8317 9.6490 1.3433 0.8997 0.9311 1.4616 0.9612 0.9784 1.5285 1.0724 1.6330 1.1795 1.3004 1.9008 2.7158 1.6238 1.3387 1.3439 1.3117 1.3199 1.3800 1.3448 1.3491 8.1716 15.1468 5.5705 5.4331 5.4535 5.8551 5.9764 5.9962 6.2682 6.2973 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