Gaussian 09 GINC-KIMIK2070 CBGUSER 000264825 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 176.12719999999996 0 1 AuxInfo=1/0/N:5,6,7,8,9,10,11,12,3,4,13,14,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)/CRV:11.3,12.3,13.1,14.1/rA:32O1O1CCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s5;s6;s7;s8;s1s9s10;s2s11s12;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4074.inp" -scrdir="/scratch/" chk=000264825.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000264825 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 14 4 5 6 15 7 8 16 9 17 18 10 19 20 11 21 22 12 23 24 13 25 26 13 27 28 14 29 30 14 31 32 1.2101 1.2101 1.5508 1.5433 1.5433 1.1167 1.5433 1.5433 1.1167 1.5298 1.1081 1.1082 1.5298 1.1083 1.1081 1.5298 1.1081 1.1082 1.5298 1.1083 1.1081 1.5147 1.1102 1.1092 1.5147 1.1092 1.1102 1.5147 1.1102 1.1092 1.5147 1.1092 1.1102 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 4 4 4 5 5 6 3 3 3 7 7 8 3 3 3 9 9 17 3 3 3 10 10 19 4 4 4 11 11 21 4 4 4 12 12 23 5 5 5 13 13 25 6 6 6 13 13 27 7 7 7 14 14 29 8 8 8 14 14 31 1 1 9 2 2 11 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 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 14 14 14 5 6 15 6 15 15 7 8 16 8 16 16 9 17 18 17 18 18 10 19 20 19 20 20 11 21 22 21 22 22 12 23 24 23 24 24 13 25 26 25 26 26 13 27 28 27 28 28 14 29 30 29 30 30 14 31 32 31 32 32 9 10 10 11 12 12 111.1525 111.1281 108.5682 108.6266 108.6492 108.6521 111.1525 111.1281 108.5681 108.6268 108.6492 108.652 111.5963 109.9646 110.3949 109.6866 109.2705 105.7589 111.595 110.3903 109.9639 109.2777 109.6873 105.7576 111.5962 109.9646 110.3949 109.6866 109.2704 105.7589 111.595 110.3903 109.964 109.2776 109.6872 105.7577 112.0839 110.2934 110.6754 109.5611 108.6605 105.3326 112.0757 110.6781 110.2966 108.6627 109.5621 105.3323 112.0838 110.2935 110.6754 109.5611 108.6606 105.3327 112.0757 110.6781 110.2966 108.6628 109.5621 105.3323 121.7862 121.7866 116.3951 121.7863 121.7865 116.395 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 5 5 5 6 6 6 15 15 15 4 4 4 6 6 6 15 15 15 4 4 4 5 5 5 15 15 15 3 3 3 8 8 8 16 16 16 3 3 3 7 7 7 16 16 16 3 3 3 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 25 25 26 26 6 6 27 27 28 28 7 7 29 29 30 30 8 8 31 31 32 32 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 7 8 16 7 8 16 7 8 16 9 17 18 9 17 18 9 17 18 10 19 20 10 19 20 10 19 20 11 21 22 11 21 22 11 21 22 12 23 24 12 23 24 12 23 24 13 25 26 13 25 26 13 25 26 13 27 28 13 27 28 13 27 28 14 29 30 14 29 30 14 29 30 14 31 32 14 31 32 14 31 32 1 10 1 10 1 10 1 9 1 9 1 9 2 12 2 12 2 12 2 11 2 11 2 11 58.8246 179.9343 -60.6262 179.934 -58.9564 60.4832 -60.6263 60.4834 179.9229 -178.1303 59.9132 -56.4041 59.3036 -62.6529 -178.9702 -58.7277 179.3157 62.9984 178.1029 56.3717 -59.941 -59.3163 178.9525 62.6398 58.7133 -63.018 -179.3307 -178.1303 59.9131 -56.4043 59.3034 -62.6531 -178.9705 -58.7279 179.3156 62.9981 178.1032 56.372 -59.9407 -59.3158 178.953 62.6402 58.7137 -63.0175 -179.3302 -52.2389 -174.6007 69.2395 69.8779 -52.484 -168.6438 -174.6127 63.0254 -53.1344 52.2583 -69.2191 174.618 174.6305 53.1531 -63.0098 -69.8571 168.6655 52.5025 -52.2392 -174.601 69.2391 69.8775 -52.4842 -168.6442 -174.6131 63.0252 -53.1348 52.2582 -69.2193 174.6178 174.6304 53.1529 -63.01 -69.8573 168.6652 52.5023 -136.4103 45.6139 -13.6328 168.3914 100.9611 -77.0146 136.4016 -45.6226 -100.9703 77.0055 13.625 -168.3992 -136.4134 45.6147 -13.636 168.3921 100.9581 -77.0138 136.405 -45.6232 -100.9669 77.005 13.6285 -168.3997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 192 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= 7260 NPrTT= 36394 LenC2= 6725 LenP2D= 22929. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.62D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00147 0.00288 0.00425 0.00503 0.00538 0.00552 0.00572 0.00926 0.01645 0.02128 0.02179 0.02586 0.03204 0.03617 0.03732 0.04050 0.04052 0.04175 0.04240 0.04486 0.04743 0.04810 0.04867 0.04917 0.05012 0.05615 0.05627 0.05870 0.05875 0.05928 0.06057 0.07622 0.08074 0.08345 0.08346 0.08388 0.08606 0.08780 0.08966 0.09252 0.09290 0.09298 0.09315 0.09874 0.10344 0.12533 0.12826 0.14125 0.15075 0.16525 0.17409 0.18052 0.21706 0.21962 0.23210 0.24999 0.25004 0.27099 0.27381 0.27417 0.28050 0.28132 0.28166 0.28570 0.29445 0.29822 0.30202 0.30398 0.30400 0.31239 0.31899 0.31951 0.32453 0.32578 0.32578 0.32578 0.32620 0.32681 0.32681 0.32681 0.32784 0.32787 0.32803 0.32803 0.32804 0.32892 0.34032 0.34139 0.78688 0.99894 RFO step: Lambda=-9.96587360D-07. 1 2 3 0.00265069 0.00000320 0.00000000 0.00000824 0.00000804 0.00000804 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 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 2.38090 2.38090 2.96023 2.93571 2.93556 2.10576 2.93571 2.93556 2.10576 2.93756 2.09715 2.08727 2.93754 2.08739 2.09712 2.93756 2.09715 2.08727 2.93754 2.08739 2.09712 2.88252 2.08558 2.09871 2.88249 2.09871 2.08558 2.88251 2.08558 2.09871 2.88249 2.09871 2.08558 1.95443 1.95307 1.87784 1.90540 1.88533 1.88512 1.95443 1.95307 1.87783 1.90541 1.88533 1.88512 1.97121 1.90055 1.93355 1.90522 1.88498 1.86521 1.97127 1.93339 1.90043 1.88539 1.90511 1.86513 1.97121 1.90055 1.93355 1.90522 1.88498 1.86521 1.97127 1.93339 1.90043 1.88539 1.90511 1.86513 1.95175 1.94446 1.89634 1.90535 1.88278 1.88076 1.95154 1.89646 1.94444 1.88288 1.90535 1.88079 1.95174 1.94446 1.89634 1.90536 1.88278 1.88076 1.95153 1.89646 1.94444 1.88288 1.90535 1.88079 2.14106 2.14106 2.00105 2.14106 2.14106 2.00104 0.99887 -3.13835 -1.07026 -3.13836 -0.99240 1.07569 -1.07027 1.07570 -3.13940 3.13229 1.01279 -1.03371 0.95958 -1.15993 3.07676 -1.08620 3.07748 1.03098 -3.13338 1.03216 -1.01406 -0.95987 -3.07751 1.15945 1.08605 -1.03160 -3.07782 3.13229 1.01278 -1.03371 0.95957 -1.15993 3.07675 -1.08621 3.07747 1.03097 -3.13338 1.03217 -1.01406 -0.95986 -3.07751 1.15946 1.08605 -1.03159 -3.07782 -0.91847 -3.05610 1.15775 1.19839 -0.93923 -3.00858 -3.06293 1.08263 -0.98671 0.91892 -1.15737 3.05638 3.06351 0.98722 -1.08222 -1.19775 3.00914 0.93971 -0.91847 -3.05610 1.15774 1.19839 -0.93924 -3.00858 -3.06293 1.08263 -0.98672 0.91893 -1.15737 3.05638 3.06352 0.98722 -1.08222 -1.19774 3.00915 0.93971 -2.26841 0.86669 -0.10861 3.02649 1.93055 -1.21753 2.26827 -0.86683 -1.93060 1.21749 0.10864 -3.02646 -2.26845 0.86671 -0.10865 3.02651 1.93051 -1.21752 2.26830 -0.86685 -1.93056 1.21747 0.10868 -3.02648 0.00001 0.00001 -0.00012 -0.00005 0.00009 0.00001 -0.00005 0.00009 0.00001 0.00002 0.00000 0.00005 -0.00003 -0.00006 0.00002 0.00002 0.00000 0.00005 -0.00003 -0.00006 0.00002 0.00005 -0.00001 -0.00001 0.00008 -0.00001 0.00000 0.00005 -0.00001 -0.00001 0.00008 -0.00001 0.00000 -0.00022 0.00023 0.00000 0.00000 0.00004 -0.00004 -0.00022 0.00023 0.00000 0.00000 0.00004 -0.00004 0.00000 -0.00001 -0.00001 0.00003 0.00000 0.00000 0.00002 0.00003 0.00000 -0.00004 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00000 0.00000 0.00002 0.00003 0.00000 -0.00004 -0.00002 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00003 0.00002 -0.00003 0.00000 0.00002 0.00001 -0.00002 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00003 0.00002 -0.00003 0.00000 0.00002 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00008 -0.00007 0.00000 -0.00007 -0.00007 0.00001 0.00000 0.00001 0.00008 0.00012 0.00009 0.00011 -0.00002 -0.00004 -0.00002 0.00002 -0.00001 0.00001 0.00010 0.00011 0.00009 -0.00003 -0.00001 -0.00004 -0.00001 0.00001 -0.00002 0.00012 0.00009 0.00011 -0.00002 -0.00004 -0.00002 0.00002 -0.00001 0.00001 0.00010 0.00011 0.00009 -0.00003 -0.00001 -0.00004 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00004 0.00004 0.00001 0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00004 0.00004 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00004 0.00004 0.00024 -0.00007 0.00006 0.00000 -0.00008 0.00005 0.00000 -0.00001 0.00009 -0.00002 0.00000 -0.00012 0.00011 -0.00001 0.00009 -0.00002 0.00000 -0.00012 0.00011 -0.00010 0.00011 -0.00005 -0.00009 -0.00005 0.00011 -0.00010 0.00011 -0.00005 -0.00009 -0.00005 0.00011 -0.00048 0.00048 0.00000 -0.00005 -0.00007 0.00011 -0.00048 0.00048 0.00001 -0.00005 -0.00007 0.00011 0.00004 0.00006 -0.00007 0.00010 -0.00020 0.00008 0.00001 0.00006 0.00013 -0.00049 0.00016 0.00014 0.00004 0.00006 -0.00007 0.00010 -0.00020 0.00008 0.00001 0.00006 0.00013 -0.00049 0.00016 0.00014 -0.00017 0.00001 0.00009 0.00011 -0.00004 -0.00001 -0.00005 0.00002 0.00002 -0.00010 0.00012 -0.00003 -0.00017 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-0.00116 -0.00027 -0.00124 -0.00035 -0.00125 -0.00036 -0.00009 -0.00009 -0.00071 0.00003 0.00007 0.00003 0.00003 0.00007 0.00003 0.00004 -0.00011 0.00009 0.00005 0.00006 -0.00010 0.00004 -0.00011 0.00009 0.00005 0.00006 -0.00010 0.00048 -0.00013 -0.00001 0.00049 -0.00001 -0.00012 0.00048 -0.00013 -0.00001 0.00049 -0.00001 -0.00012 -0.00002 0.00033 0.00011 -0.00025 -0.00012 -0.00006 -0.00002 0.00033 0.00011 -0.00025 -0.00012 -0.00006 -0.00012 -0.00022 0.00024 -0.00015 0.00034 -0.00010 -0.00014 0.00028 -0.00019 0.00023 -0.00012 -0.00007 -0.00012 -0.00022 0.00024 -0.00015 0.00034 -0.00010 -0.00014 0.00028 -0.00019 0.00023 -0.00012 -0.00007 -0.00016 0.00009 0.00000 -0.00022 -0.00003 0.00033 -0.00011 -0.00003 0.00010 -0.00005 -0.00022 0.00032 -0.00015 0.00009 0.00000 -0.00022 -0.00003 0.00033 -0.00010 -0.00003 0.00010 -0.00006 -0.00022 0.00032 0.00003 0.00003 -0.00005 0.00003 0.00003 -0.00005 -0.00079 -0.00089 -0.00071 -0.00089 -0.00099 -0.00081 -0.00071 -0.00081 -0.00062 0.00113 0.00155 0.00166 0.00090 0.00132 0.00143 0.00118 0.00160 0.00171 -0.00085 -0.00126 -0.00123 -0.00083 -0.00124 -0.00120 -0.00114 -0.00155 -0.00151 0.00113 0.00155 0.00166 0.00091 0.00133 0.00144 0.00118 0.00160 0.00171 -0.00086 -0.00127 -0.00123 -0.00084 -0.00125 -0.00121 -0.00115 -0.00156 -0.00152 -0.00045 -0.00013 -0.00059 -0.00092 -0.00059 -0.00105 -0.00092 -0.00059 -0.00105 0.00035 0.00050 0.00006 0.00078 0.00093 0.00050 0.00076 0.00091 0.00047 -0.00045 -0.00012 -0.00058 -0.00091 -0.00059 -0.00104 -0.00092 -0.00059 -0.00105 0.00034 0.00050 0.00006 0.00078 0.00093 0.00049 0.00075 0.00091 0.00047 -0.00086 -0.00010 -0.00101 -0.00024 -0.00075 0.00002 0.00090 0.00013 0.00076 -0.00001 0.00100 0.00023 -0.00083 -0.00011 -0.00098 -0.00026 -0.00072 0.00000 0.00087 0.00014 0.00073 0.00001 0.00096 0.00024 -0.00005 -0.00005 -0.00047 -0.00005 0.00013 0.00003 -0.00005 0.00012 0.00003 0.00003 -0.00002 0.00007 0.00005 -0.00006 0.00001 0.00003 -0.00002 0.00007 0.00005 -0.00006 0.00001 0.00038 -0.00002 -0.00006 0.00040 -0.00006 -0.00002 0.00038 -0.00002 -0.00006 0.00040 -0.00006 -0.00002 -0.00050 0.00080 0.00012 -0.00028 -0.00019 0.00005 -0.00050 0.00080 0.00012 -0.00029 -0.00019 0.00005 -0.00007 -0.00016 0.00016 -0.00005 0.00014 -0.00002 -0.00011 0.00033 -0.00006 -0.00026 0.00004 0.00007 -0.00007 -0.00016 0.00016 -0.00005 0.00014 -0.00002 -0.00011 0.00033 -0.00006 -0.00026 0.00004 0.00007 -0.00030 0.00009 0.00008 -0.00011 -0.00007 0.00032 -0.00013 -0.00002 0.00012 -0.00015 -0.00010 0.00030 -0.00030 0.00009 0.00008 -0.00011 -0.00007 0.00032 -0.00012 -0.00002 0.00012 -0.00015 -0.00010 0.00030 0.00005 0.00006 -0.00012 0.00005 0.00006 -0.00011 -0.00366 -0.00381 -0.00321 -0.00381 -0.00396 -0.00336 -0.00321 -0.00336 -0.00276 0.00134 0.00157 0.00159 0.00087 0.00109 0.00112 0.00107 0.00130 0.00132 -0.00032 -0.00015 -0.00039 -0.00061 -0.00044 -0.00068 -0.00097 -0.00079 -0.00103 0.00135 0.00157 0.00160 0.00088 0.00110 0.00113 0.00108 0.00130 0.00133 -0.00033 -0.00015 -0.00039 -0.00062 -0.00045 -0.00069 -0.00097 -0.00080 -0.00104 -0.00072 -0.00043 -0.00093 -0.00101 -0.00071 -0.00122 -0.00098 -0.00068 -0.00119 0.00032 0.00060 0.00017 0.00048 0.00076 0.00034 0.00044 0.00072 0.00029 -0.00071 -0.00042 -0.00093 -0.00100 -0.00071 -0.00121 -0.00097 -0.00068 -0.00118 0.00031 0.00059 0.00017 0.00047 0.00075 0.00033 0.00043 0.00071 0.00029 0.00038 0.00029 0.00021 0.00013 0.00050 0.00041 -0.00025 -0.00016 -0.00045 -0.00037 -0.00023 -0.00015 0.00043 0.00027 0.00027 0.00010 0.00055 0.00038 -0.00030 -0.00014 -0.00050 -0.00034 -0.00029 -0.00012 2.38084 2.38084 2.95976 2.93566 2.93568 2.10579 2.93566 2.93568 2.10579 2.93759 2.09713 2.08733 2.93759 2.08733 2.09713 2.93759 2.09713 2.08733 2.93759 2.08733 2.09713 2.88289 2.08556 2.09865 2.88289 2.09865 2.08556 2.88290 2.08556 2.09865 2.88289 2.09865 2.08556 1.95392 1.95387 1.87795 1.90512 1.88514 1.88517 1.95392 1.95387 1.87795 1.90512 1.88514 1.88517 1.97114 1.90040 1.93371 1.90517 1.88513 1.86520 1.97116 1.93373 1.90037 1.88513 1.90515 1.86519 1.97114 1.90040 1.93371 1.90517 1.88513 1.86520 1.97116 1.93373 1.90037 1.88513 1.90515 1.86519 1.95144 1.94456 1.89642 1.90524 1.88271 1.88109 1.95141 1.89644 1.94456 1.88273 1.90525 1.88109 1.95145 1.94455 1.89642 1.90524 1.88271 1.88109 1.95141 1.89644 1.94456 1.88273 1.90525 1.88109 2.14112 2.14112 2.00093 2.14112 2.14112 2.00093 0.99521 3.14102 -1.07348 3.14102 -0.99636 1.07233 -1.07348 1.07233 3.14102 3.13363 1.01436 -1.03212 0.96044 -1.15883 3.07788 -1.08514 3.07877 1.03230 -3.13370 1.03201 -1.01445 -0.96048 -3.07795 1.15877 1.08508 -1.03239 -3.07885 3.13363 1.01436 -1.03212 0.96045 -1.15883 3.07788 -1.08513 3.07877 1.03230 -3.13370 1.03201 -1.01445 -0.96049 -3.07795 1.15877 1.08508 -1.03239 -3.07886 -0.91919 -3.05653 1.15681 1.19739 -0.93995 -3.00979 -3.06390 1.08195 -0.98790 0.91924 -1.15678 3.05655 3.06399 0.98798 -1.08188 -1.19731 3.00986 0.94000 -0.91919 -3.05652 1.15682 1.19739 -0.93995 -3.00979 -3.06390 1.08195 -0.98790 0.91923 -1.15678 3.05655 3.06399 0.98797 -1.08188 -1.19732 3.00986 0.94000 -2.26803 0.86699 -0.10840 3.02662 1.93105 -1.21712 2.26802 -0.86700 -1.93105 1.21712 0.10841 -3.02661 -2.26801 0.86698 -0.10838 3.02661 1.93106 -1.21713 2.26800 -0.86699 -1.93107 1.21713 0.10839 -3.02660 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000225 0.000048 0.008630 0.002650 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.355141e-06 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 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 14 4 5 6 15 7 8 16 9 17 18 10 19 20 11 21 22 12 23 24 13 25 26 13 27 28 14 29 30 14 31 32 1.2599 1.2599 1.5665 1.5535 1.5534 1.1143 1.5535 1.5534 1.1143 1.5545 1.1098 1.1045 1.5545 1.1046 1.1098 1.5545 1.1098 1.1045 1.5545 1.1046 1.1098 1.5254 1.1036 1.1106 1.5253 1.1106 1.1036 1.5254 1.1036 1.1106 1.5253 1.1106 1.1036 -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 = 0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 4 4 4 5 5 6 3 3 3 7 7 8 3 3 3 9 9 17 3 3 3 10 10 19 4 4 4 11 11 21 4 4 4 12 12 23 5 5 5 13 13 25 6 6 6 13 13 27 7 7 7 14 14 29 8 8 8 14 14 31 1 1 9 2 2 11 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 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 14 14 14 5 6 15 6 15 15 7 8 16 8 16 16 9 17 18 17 18 18 10 19 20 19 20 20 11 21 22 21 22 22 12 23 24 23 24 24 13 25 26 25 26 26 13 27 28 27 28 28 14 29 30 29 30 30 14 31 32 31 32 32 9 10 10 11 12 12 111.9804 111.9027 107.592 109.1716 108.0213 108.0094 111.9805 111.9027 107.592 109.1717 108.0213 108.0093 112.9421 108.8938 110.7844 109.1611 108.0015 106.8689 112.9454 110.7754 108.8867 108.0252 109.1548 106.8639 112.9421 108.8938 110.7844 109.1611 108.0015 106.8689 112.9453 110.7754 108.8868 108.0251 109.1548 106.8639 111.8268 111.4095 108.6523 109.1688 107.8753 107.7597 111.8148 108.6594 111.4082 107.8811 109.1685 107.7612 111.8266 111.4096 108.6523 109.1688 107.8754 107.7598 111.8146 108.6594 111.4083 107.8812 109.1685 107.7612 122.6739 122.6734 114.6516 122.674 122.6735 114.6514 -DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 5 5 5 6 6 6 15 15 15 4 4 4 6 6 6 15 15 15 4 4 4 5 5 5 15 15 15 3 3 3 8 8 8 16 16 16 3 3 3 7 7 7 16 16 16 3 3 3 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 25 25 26 26 6 6 27 27 28 28 7 7 29 29 30 30 8 8 31 31 32 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 7 8 16 7 8 16 7 8 16 9 17 18 9 17 18 9 17 18 10 19 20 10 19 20 10 19 20 11 21 22 11 21 22 11 21 22 12 23 24 12 23 24 12 23 24 13 25 26 13 25 26 13 25 26 13 27 28 13 27 28 13 27 28 14 29 30 14 29 30 14 29 30 14 31 32 14 31 32 14 31 32 1 10 1 10 1 10 1 9 1 9 1 9 2 12 2 12 2 12 2 11 2 11 2 57.231 180.1855 -61.3216 180.1854 -56.8601 61.6328 -61.3217 61.6329 180.1257 179.4672 58.0285 -59.2271 54.9797 -66.459 176.2854 -62.2349 176.3264 59.0708 -179.5294 59.1386 -58.1015 -54.9963 -176.3284 66.4316 62.2258 -59.1062 -176.3462 179.4669 58.0283 -59.2274 54.9793 -66.4593 176.285 -62.2353 176.3261 59.0705 -179.5292 59.1388 -58.1013 -54.9961 -176.3281 66.4319 62.2261 -59.1059 -176.346 -52.6245 -175.1016 66.3339 68.6629 -53.8142 -172.3787 -175.4928 62.0301 -56.5344 52.6503 -66.3126 175.1174 175.5262 56.5633 -62.0066 -68.626 172.4111 53.8412 -52.6247 -175.1017 66.3337 68.6627 -53.8143 -172.3789 -175.4931 62.0299 -56.5346 52.6506 -66.3123 175.1177 175.5265 56.5637 -62.0064 -68.6257 172.4115 53.8414 -129.9702 49.6579 -6.2228 173.4052 110.6123 -69.7596 129.9621 -49.666 -110.6151 69.7568 6.2248 -173.4032 -129.9724 49.6589 -6.2251 173.4062 110.6102 -69.7585 129.9643 -49.667 -110.6131 69.7556 6.227 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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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 H 1S 2S 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 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|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|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13246 0.85921 0.97607 0.83373 1.08186 1.36363 0.95806 0.20515 0.43239 0.32236 1.13246 0.85921 0.97607 0.83373 1.08186 1.36363 0.95806 0.20515 0.43239 0.32236 1.17433 0.81405 0.71942 0.59523 0.86523 0.85979 0.89137 0.01446 -0.02617 0.10423 1.17433 0.81405 0.71942 0.59523 0.86523 0.85979 0.89137 0.01446 -0.02617 0.10423 1.17426 0.81418 0.72038 0.64296 0.86508 0.89878 0.90596 0.07116 0.16313 0.20602 1.17426 0.81418 0.72038 0.64290 0.86509 0.89879 0.90590 0.07120 0.16323 0.20585 1.17426 0.81418 0.72038 0.64296 0.86508 0.89878 0.90596 0.07116 0.16313 0.20602 1.17426 0.81418 0.72038 0.64290 0.86509 0.89879 0.90590 0.07120 0.16323 0.20585 1.17423 0.81413 0.72427 0.64666 0.89124 0.89136 0.91301 0.10706 0.16475 0.21937 1.17423 0.81413 0.72427 0.64665 0.89125 0.89134 0.91303 0.10703 0.16468 0.21943 1.17423 0.81413 0.72427 0.64666 0.89124 0.89136 0.91301 0.10706 0.16475 0.21937 1.17423 0.81413 0.72427 0.64665 0.89125 0.89134 0.91303 0.10703 0.16468 0.21944 1.17461 0.81386 0.79589 0.32652 0.85843 0.93957 0.67368 0.03621 0.05657 0.14131 1.17461 0.81386 0.79589 0.32652 0.85844 0.93957 0.67367 0.03620 0.05657 0.14132 0.51348 0.28208 0.51348 0.28208 0.51344 0.27176 0.51635 0.26706 0.51634 0.26718 0.51344 0.27176 0.51344 0.27176 0.51635 0.26706 0.51634 0.26718 0.51344 0.27176 0.50791 0.24927 0.50723 0.26449 0.50724 0.26449 0.50791 0.24927 0.50791 0.24926 0.50723 0.26449 0.50724 0.26449 0.50791 0.24927 0.0000 -0.0004 0.0001 0.0005 -134.3769 -79.7990 -81.4003 0.0001 -9.0619 0.0000 -35.8515 18.7264 17.1251 0.0001 -9.0619 0.0000 -0.0010 -0.4251 -0.0006 0.0003 -0.2508 0.0015 0.0006 -0.1438 -0.0003 -0.0191 -5940.0072 -687.0246 -183.4600 0.0079 -168.7507 0.0036 -0.0001 20.3937 -0.0001 -773.6621 -713.5440 -148.7703 0.0004 10.2117 0.0012 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 0 176.12719999999996 AuxInfo=1/0/N:5,6,7,8,9,10,11,12,3,4,13,14,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)/CRV:11.3,12.3,13.1,14.1/rA:32O1O1CCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s5;s6;s7;s8;s1s9s10;s2s11s12;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.783225 0.000000 4.208125 5.601292 0.000000 5.601282 4.208133 1.566486 0.000000 3.594617 6.545401 1.553510 2.586306 0.000000 3.594383 6.540081 1.553429 2.585055 2.532107 0.000000 6.545392 3.594626 2.586307 1.553511 3.058393 3.967887 0.000000 6.540072 3.594392 2.585055 1.553430 3.967887 3.051461 2.532110 0.000000 2.447272 7.952509 2.590851 3.982135 1.554491 2.986328 4.507900 5.175805 0.000000 2.447255 7.947978 2.590821 3.981319 2.986523 1.554477 5.177024 4.501645 2.567947 0.000000 7.952500 2.447272 3.982136 2.590851 4.507901 5.175805 1.554491 2.986328 6.010022 6.532935 0.000000 7.947969 2.447255 3.981319 2.590821 5.177023 4.501646 2.986523 1.554477 6.532935 6.004124 2.567944 0.000000 1.259916 8.604495 3.004972 4.468333 2.550760 2.550557 5.399934 5.395454 1.525362 1.525349 6.841547 6.837899 0.000000 8.604482 1.259916 4.468327 3.004969 5.399930 5.395450 2.550756 2.550553 6.841541 6.837893 1.525361 1.525348 7.452362 0.000000 4.608946 5.601699 1.114319 2.179618 2.173985 2.173756 2.812266 2.813345 2.833689 2.833409 4.251200 4.252012 3.349266 4.617008 0.000000 5.601686 4.608951 2.179617 1.114319 2.812264 2.813344 2.173984 2.173755 4.251200 4.252012 2.833692 2.833410 4.617017 3.349270 3.087231 0.000000 3.658900 6.773450 2.182086 2.800589 1.109764 2.809924 3.373228 4.243693 2.186429 3.397075 4.605477 5.285210 2.864152 5.564669 3.089129 2.567979 0.000000 4.481736 6.284997 2.202538 2.837500 1.104533 3.503319 2.700431 4.281912 2.167413 3.988434 4.139778 5.323196 3.484327 5.228838 2.511848 3.181444 1.778473 0.000000 4.481785 6.274974 2.202401 2.835113 3.503347 1.104599 4.278590 2.691157 3.988573 2.167760 5.318182 4.130669 3.484464 5.220353 2.511716 3.182524 3.827597 4.365249 0.000000 3.658194 6.768365 2.181914 2.799485 2.809556 1.109750 4.245093 3.365261 3.396344 2.186325 5.285268 4.598087 2.863508 5.560391 3.088889 2.569306 2.631437 3.827417 1.778456 0.000000 6.773440 3.658918 2.800587 2.182087 3.373224 4.243693 1.109764 2.809931 4.605470 5.285209 2.186429 3.397079 5.564666 2.864146 2.567979 3.089129 3.982114 2.902990 4.456035 4.769564 0.000000 6.284989 4.481743 2.837503 2.202538 2.700434 4.281913 1.104533 3.503321 4.139780 5.323200 2.167413 3.988432 5.228845 3.484323 3.181450 2.511846 2.902995 2.074363 4.830849 4.461361 1.778473 0.000000 6.274966 4.481791 2.835115 2.202401 4.278590 2.691159 3.503349 1.104599 5.318184 4.130670 3.988571 2.167759 5.220360 3.484461 3.182528 2.511713 4.456033 4.830848 2.064130 2.891187 3.827604 4.365250 0.000000 6.768356 3.658210 2.799484 2.181915 4.245093 3.365258 2.809562 1.109750 5.285267 4.598082 3.396346 2.186325 5.560389 2.863501 2.569306 3.088889 4.769564 4.461363 2.891183 3.973831 2.631448 3.827424 1.778457 0.000000 2.570518 8.696376 3.549662 4.790698 2.210648 3.970421 5.144588 6.107252 1.103641 3.500036 6.592525 7.378724 2.156451 7.581468 3.855891 4.920523 2.504523 2.535902 5.018493 4.192151 5.307213 4.566590 6.286665 6.278992 0.000000 3.084719 7.999869 2.876081 4.310171 2.180398 3.421978 4.669373 5.360752 1.110587 2.878820 6.220973 6.762653 2.144783 6.986724 2.669004 4.822654 3.092500 2.461462 4.248989 4.097579 4.497684 4.388910 5.586713 5.238126 1.788620 0.000000 3.084794 7.994961 2.876003 4.309296 3.422064 2.180479 5.360484 4.664509 2.878880 1.110588 6.761352 6.216125 2.144849 6.982818 2.668632 4.823359 4.098124 4.248587 2.462148 3.092514 5.236459 5.589434 4.382615 4.491299 3.873149 2.747086 0.000000 2.570493 8.689425 3.549611 4.789542 3.970648 2.210618 6.108043 5.136491 3.500034 1.103640 7.377938 6.584367 2.156435 7.575941 3.855541 4.921670 4.192997 5.018434 2.536109 2.504547 6.278053 6.291956 4.555220 5.297476 4.296125 3.873081 1.788637 0.000000 8.696368 2.570521 4.790699 3.549663 5.144590 6.107252 2.210649 3.970423 6.592525 7.378726 1.103641 3.500035 7.581473 2.156451 4.920526 3.855893 5.307220 4.566590 6.286665 6.278994 2.504525 2.535902 5.018494 4.192157 7.089448 6.706712 7.531885 8.284706 0.000000 7.999860 3.084709 4.310172 2.876079 4.669377 5.360750 2.180398 3.421972 6.220976 6.762653 1.110587 2.878809 6.986734 2.144784 4.822655 2.669004 4.497693 4.388911 5.586707 5.238126 3.092500 2.461462 4.248980 4.097576 6.706716 6.611689 7.157997 7.532970 1.788621 0.000000 7.994950 3.084784 4.309294 2.875999 5.360479 4.664511 3.422056 2.180478 6.761350 6.216128 2.878869 1.110588 6.982826 2.144850 4.823358 2.668630 5.236456 5.589425 4.382616 4.491305 4.098121 4.248576 2.462150 3.092514 7.531880 7.157995 6.608073 6.700112 3.873138 2.747065 0.000000 8.689417 2.570496 4.789543 3.549612 6.108043 5.136492 3.970651 2.210619 7.377939 6.584367 3.500032 1.103640 7.575946 2.156435 4.921673 3.855541 6.278054 6.291955 4.555219 5.297480 4.193006 5.018435 2.536108 2.504550 8.284706 7.532972 6.700110 7.078084 4.296126 3.873070 1.788637 0.000000 2.0554295 0.2842275 0.2592849 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= 172 172 172 172 172 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 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= 7260 NPrTT= 36394 LenC2= 6707 LenP2D= 22807. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.58D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 171 171 171 171 171 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -617.353995151170 -617.476503493448 -0.122508342279 -617.618105157083 -0.141601663634 -617.022355869433 0.595749287650 -617.638211254063 -0.615855384631 -617.698925930965 -0.060714676902 -617.699433608765 -0.000507677800 -617.699464424777 -0.000030816012 -617.699466096838 -0.000001672062 -617.698712548707 0.000753548132 -617.698713452027 -0.000000903320 -617.698713411173 0.000000040854 -617.698713476394 -0.000000065222 -617.698713483975 -0.000000007581 -617.698713484558 -0.000000000582 -617.698713484573 -0.000000000015 -617.698713484576 -0.000000000003 -617.698713485 17 6.151926727791e+02 -3.253108148882e+03 1.112957730720e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199858. IVT= 113654 IEndB= 113654 NGot= 402653184 MDV= 281225855 LenX= 281225855 LenY= 281194438 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.73540373e-06 -1.75775921e-04 2.32681408e-05 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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.073409786 0.000011248 -0.025922978 0.073409018 0.000011142 0.025922224 0.002539686 -0.000007140 -0.007287265 -0.002540177 -0.000007103 0.007286942 0.007245262 0.005457322 0.003829754 0.007250759 -0.005454711 0.003843772 -0.007245137 0.005457769 -0.003830496 -0.007250712 -0.005455271 -0.003843752 -0.003726389 0.014542571 -0.000399433 -0.003729596 -0.014543458 -0.000416822 0.003725224 0.014542463 0.000402477 0.003728311 -0.014543873 0.000420121 0.052040583 -0.000015590 0.023434660 -0.052037355 -0.000015802 -0.023439669 0.000262306 -0.000000046 -0.002223596 -0.000262214 0.000000012 0.002223565 0.000147326 -0.002171636 -0.001018624 -0.003156598 -0.001311296 0.000404308 -0.003179912 0.001318254 0.000399568 0.000144907 0.002176866 -0.001016322 -0.000147379 -0.002171585 0.001019202 0.003156318 -0.001311504 -0.000404168 0.003179735 0.001318642 -0.000399343 -0.000145024 0.002176876 0.001016296 -0.001327051 -0.004427168 0.000483049 0.002362558 -0.002684327 0.001273175 0.002365161 0.002682464 0.001279040 -0.001328159 0.004426629 0.000484105 0.001327100 -0.004426613 -0.000483025 -0.002362151 -0.002684652 -0.001273202 -0.002364643 0.002682962 -0.001279275 0.001328028 0.004426556 -0.000484286 0.073409786 0.014531190 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -617.710704971967 -617.710749095815 -0.000044123848 -617.710747016152 0.000002079663 -617.710749572844 -0.000002556692 -617.710749596677 -0.000000023833 -617.710749601517 -0.000000004840 -617.710749601592 -0.000000000075 -617.710749601589 0.000000000003 -617.710749602 8 6.145519077025e+02 -3.230098353620e+03 1.101820371815e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199858. IVT= 113654 IEndB= 113654 NGot= 402653184 MDV= 281225855 LenX= 281225855 LenY= 281194438 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= 15576 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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2.731550 2.655577 2.861247 2.662966 2.640764 2.579919 2.656479 2.631555 2.724432 2.913671 2.882549 2.908604 3.243979 5.123611 4.965265 57.420407 57.416088 57.411519 57.404768 57.414181 57.415494 57.375010 57.372037 57.391349 57.391172 57.388853 57.381478 105.845407 105.845030 6.145519077025D+02 PT1502.400S Mon Mar 5 22:56:58 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.164915 -0.164917 -0.011931 -0.011929 -0.461899 -0.461775 -0.461900 -0.461776 -0.546084 -0.546047 -0.546085 -0.546050 0.183345 0.183348 0.204435 0.204435 0.214796 0.216592 0.216483 0.214799 0.214797 0.216591 0.216482 0.214799 0.242828 0.228274 0.228272 0.242827 0.242829 0.228276 0.228275 0.242827 0.00000 -9.91979 -9.91190 -9.91189 -9.91186 -9.91185 -9.91011 -9.91011 -9.91009 -9.91009 -0.95055 -0.95054 -0.78158 -0.75319 -0.69553 -0.69148 -0.68864 -0.63588 -0.58489 -0.56229 -0.55253 -0.52157 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.75645 -18.75645 -9.98938 -9.98938 -9.91985 -9.91979 -9.91190 -9.91189 -9.91186 -9.91185 -9.91011 -9.91011 -9.91009 -9.91009 -0.95055 -0.95054 -0.78158 -0.75319 -0.69553 -0.69148 -0.68864 -0.63588 -0.58489 -0.56229 -0.55253 -0.52157 -0.49124 -0.47924 -0.43517 -0.41758 -0.41599 -0.41214 -0.41142 -0.39499 -0.39470 -0.38692 -0.38089 -0.36409 -0.35890 -0.35137 -0.33974 -0.33744 -0.32513 -0.32144 -0.31071 -0.30895 -0.30530 -0.29535 -0.29034 -0.27769 -0.27414 -0.19845 -0.19541 -0.06844 -0.06603 0.06525 0.07912 0.08057 0.08210 0.08351 0.09297 0.10556 0.11168 0.11862 0.12568 0.12797 0.13510 0.14075 0.14203 0.14257 0.14777 0.15823 0.16738 0.17523 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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 H 1S 2S 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 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|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|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13256 0.85914 0.97942 0.85757 1.04220 1.35951 0.96096 0.23608 0.44636 0.32727 1.13256 0.85914 0.97942 0.85757 1.04220 1.35951 0.96096 0.23608 0.44636 0.32728 1.17435 0.81407 0.71974 0.59641 0.85637 0.85462 0.89354 0.01939 -0.02516 0.11172 1.17435 0.81407 0.71974 0.59641 0.85637 0.85462 0.89354 0.01939 -0.02516 0.11172 1.17429 0.81419 0.72072 0.65231 0.85171 0.89696 0.90824 0.06856 0.16285 0.21260 1.17429 0.81419 0.72069 0.65247 0.85190 0.89680 0.90827 0.06862 0.16231 0.21267 1.17429 0.81419 0.72072 0.65231 0.85171 0.89696 0.90824 0.06856 0.16285 0.21261 1.17429 0.81419 0.72069 0.65247 0.85190 0.89680 0.90827 0.06862 0.16231 0.21267 1.17426 0.81415 0.72405 0.65794 0.88025 0.89171 0.91103 0.10532 0.16111 0.20547 1.17426 0.81415 0.72404 0.65805 0.88016 0.89191 0.91094 0.10516 0.16149 0.20536 1.17426 0.81415 0.72405 0.65794 0.88025 0.89171 0.91103 0.10532 0.16111 0.20547 1.17426 0.81415 0.72404 0.65805 0.88016 0.89192 0.91094 0.10516 0.16149 0.20536 1.17471 0.81388 0.79553 0.34823 0.82374 0.93115 0.67320 0.04449 0.05435 0.13914 1.17471 0.81388 0.79553 0.34823 0.82375 0.93115 0.67320 0.04448 0.05435 0.13914 0.51432 0.28810 0.51432 0.28810 0.51250 0.27537 0.51703 0.26053 0.51703 0.26042 0.51251 0.27534 0.51250 0.27537 0.51703 0.26053 0.51703 0.26042 0.51251 0.27534 0.50962 0.24652 0.50691 0.27537 0.50690 0.27540 0.50962 0.24654 0.50962 0.24652 0.50691 0.27537 0.50690 0.27540 0.50962 0.24654 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 O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.201081 -0.201082 -0.015044 -0.015044 -0.462431 -0.462215 -0.462432 -0.462216 -0.525283 -0.525506 -0.525284 -0.525507 0.201584 0.201587 0.197587 0.197587 0.212131 0.222442 0.222546 0.212150 0.212132 0.222442 0.222546 0.212150 0.243863 0.217722 0.217697 0.243837 0.243863 0.217723 0.217698 0.243838 0.00000 -1.56045394e-06 4.81981186e-03 7.58793732e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0123 0.0000 0.0123 -135.9507 -79.7411 -82.5743 0.0001 -12.8955 0.0000 -36.5287 19.6810 16.8477 0.0001 -12.8955 0.0000 0.0000 -0.3147 -0.0009 0.0003 0.1956 0.0002 0.0004 -0.1009 -0.0003 0.0325 -6127.2127 -684.6403 -195.5540 0.0087 -292.1590 0.0038 -0.0001 -6.5532 -0.0001 -794.8760 -763.7746 -152.4727 0.0007 2.5689 0.0014 0 -617.7107496 5.584E-9 4.746E-5 -27.1581889,14.632308,12.5258809,0.0001027,-9.5874989,0.0000225 C01 [X(C12H18O2)] -0.0000016 0.0048198 0.0000076 @ -0.000008040 0.000003106 -0.000016654 0.000006833 0.000003100 0.000018580 0.000151962 -0.000018692 -0.000069468 -0.000151835 -0.000018691 0.000069354 0.000057283 -0.000020459 -0.000011710 -0.000073774 -0.000007863 0.000010539 -0.000057447 -0.000020150 0.000011649 0.000073609 -0.000008176 -0.000010600 0.000036438 0.000116707 0.000044396 0.000064269 -0.000135750 0.000030074 -0.000037497 0.000116758 -0.000042118 -0.000065345 -0.000135802 -0.000027786 -0.000069209 0.000003462 -0.000057004 0.000072696 0.000003464 0.000050336 -0.000018414 0.000011379 0.000012297 0.000018440 0.000011381 -0.000012343 0.000004640 -0.000017326 -0.000003753 0.000055653 0.000038059 -0.000015409 -0.000098163 0.000020281 -0.000000618 0.000010221 0.000004097 -0.000026984 -0.000004678 -0.000017307 0.000003756 -0.000055862 0.000038018 0.000015479 0.000097951 0.000020322 0.000000684 -0.000010260 0.000004076 0.000026985 -0.000002002 -0.000017458 -0.000028730 -0.000008297 -0.000032039 -0.000015051 0.000001097 0.000035360 -0.000019209 -0.000008928 0.000017145 -0.000025525 0.000001873 -0.000017336 0.000028714 0.000008688 -0.000032459 0.000015224 -0.000000697 0.000035773 0.000019382 0.000008795 0.000017020 0.000025512 176.12719999999996 AuxInfo=1/0/N:5,6,7,8,9,10,11,12,3,4,13,14,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)/CRV:11.3,12.3,13.1,14.1/rA:32O1O1CCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s5;s6;s7;s8;s1s9s10;s2s11s12;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000264825 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.12719999999996 0 1 AuxInfo=1/0/N:5,6,7,8,9,10,11,12,3,4,13,14,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)/CRV:11.3,12.3,13.1,14.1/rA:32O1O1CCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s5;s6;s7;s8;s1s9s10;s2s11s12;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16536.inp" -scrdir="/scratch/" chk=000264825-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000264825 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000140 0.000046 0.010506 0.004312 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.220137e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 896.0153568181 176 408 176 53 53 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 0 176.12719999999996 AuxInfo=1/0/N:5,6,7,8,9,10,11,12,3,4,13,14,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)/CRV:11.3,12.3,13.1,14.1/rA:32O1O1CCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s5;s6;s7;s8;s1s9s10;s2s11s12;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.783225 0.000000 4.208125 5.601292 0.000000 5.601283 4.208133 1.566486 0.000000 3.594617 6.545400 1.553510 2.586306 0.000000 3.594383 6.540081 1.553429 2.585055 2.532107 0.000000 6.545392 3.594626 2.586307 1.553511 3.058392 3.967887 0.000000 6.540072 3.594391 2.585055 1.553429 3.967886 3.051461 2.532109 0.000000 2.447272 7.952509 2.590851 3.982136 1.554491 2.986328 4.507900 5.175805 0.000000 2.447254 7.947978 2.590821 3.981319 2.986523 1.554477 5.177024 4.501645 2.567947 0.000000 7.952500 2.447273 3.982136 2.590851 4.507901 5.175805 1.554491 2.986327 6.010022 6.532935 0.000000 7.947969 2.447255 3.981319 2.590821 5.177023 4.501646 2.986522 1.554477 6.532935 6.004125 2.567943 0.000000 1.259916 8.604494 3.004972 4.468333 2.550760 2.550557 5.399934 5.395454 1.525361 1.525348 6.841547 6.837899 0.000000 8.604482 1.259916 4.468328 3.004969 5.399930 5.395451 2.550756 2.550552 6.841541 6.837894 1.525361 1.525348 7.452362 0.000000 4.608946 5.601698 1.114318 2.179618 2.173984 2.173755 2.812266 2.813345 2.833689 2.833409 4.251200 4.252012 3.349266 4.617008 0.000000 5.601685 4.608951 2.179617 1.114318 2.812264 2.813343 2.173984 2.173755 4.251199 4.252012 2.833691 2.833410 4.617017 3.349270 3.087230 0.000000 3.658900 6.773450 2.182087 2.800589 1.109764 2.809924 3.373228 4.243693 2.186428 3.397075 4.605477 5.285210 2.864152 5.564669 3.089129 2.567979 0.000000 4.481736 6.284996 2.202537 2.837500 1.104533 3.503319 2.700431 4.281911 2.167413 3.988434 4.139778 5.323195 3.484326 5.228838 2.511848 3.181443 1.778473 0.000000 4.481784 6.274974 2.202401 2.835114 3.503347 1.104599 4.278590 2.691157 3.988573 2.167759 5.318182 4.130669 3.484464 5.220354 2.511715 3.182524 3.827597 4.365248 0.000000 3.658195 6.768364 2.181914 2.799485 2.809557 1.109750 4.245093 3.365261 3.396344 2.186325 5.285268 4.598086 2.863508 5.560391 3.088889 2.569305 2.631437 3.827418 1.778456 0.000000 6.773440 3.658918 2.800588 2.182088 3.373224 4.243694 1.109764 2.809931 4.605470 5.285209 2.186430 3.397079 5.564666 2.864147 2.567979 3.089129 3.982115 2.902989 4.456036 4.769564 0.000000 6.284989 4.481743 2.837504 2.202539 2.700434 4.281913 1.104534 3.503321 4.139780 5.323200 2.167413 3.988432 5.228845 3.484324 3.181450 2.511845 2.902995 2.074363 4.830850 4.461362 1.778474 0.000000 6.274966 4.481791 2.835115 2.202401 4.278590 2.691159 3.503349 1.104599 5.318184 4.130670 3.988571 2.167760 5.220359 3.484461 3.182528 2.511713 4.456033 4.830848 2.064131 2.891186 3.827605 4.365250 0.000000 6.768355 3.658210 2.799484 2.181914 4.245092 3.365258 2.809562 1.109750 5.285266 4.598082 3.396345 2.186325 5.560388 2.863501 2.569306 3.088888 4.769564 4.461362 2.891182 3.973831 2.631448 3.827424 1.778456 0.000000 2.570518 8.696376 3.549662 4.790698 2.210648 3.970420 5.144588 6.107251 1.103641 3.500036 6.592525 7.378724 2.156451 7.581468 3.855891 4.920523 2.504522 2.535903 5.018493 4.192151 5.307213 4.566590 6.286665 6.278992 0.000000 3.084720 7.999869 2.876081 4.310171 2.180398 3.421978 4.669373 5.360752 1.110588 2.878820 6.220973 6.762653 2.144783 6.986724 2.669004 4.822654 3.092500 2.461462 4.248989 4.097579 4.497684 4.388910 5.586713 5.238126 1.788621 0.000000 3.084793 7.994961 2.876003 4.309296 3.422064 2.180479 5.360484 4.664509 2.878881 1.110588 6.761352 6.216126 2.144849 6.982818 2.668633 4.823359 4.098124 4.248587 2.462148 3.092514 5.236460 5.589435 4.382616 4.491299 3.873149 2.747087 0.000000 2.570492 8.689425 3.549611 4.789542 3.970649 2.210618 6.108043 5.136491 3.500033 1.103640 7.377938 6.584367 2.156435 7.575941 3.855541 4.921670 4.192997 5.018434 2.536109 2.504547 6.278054 6.291956 4.555220 5.297476 4.296125 3.873081 1.788636 0.000000 8.696368 2.570521 4.790699 3.549663 5.144590 6.107252 2.210649 3.970422 6.592525 7.378726 1.103641 3.500034 7.581473 2.156450 4.920526 3.855892 5.307221 4.566589 6.286665 6.278994 2.504525 2.535902 5.018494 4.192156 7.089448 6.706712 7.531885 8.284706 0.000000 7.999860 3.084710 4.310172 2.876079 4.669376 5.360750 2.180397 3.421971 6.220976 6.762654 1.110587 2.878809 6.986734 2.144785 4.822655 2.669004 4.497693 4.388910 5.586707 5.238126 3.092501 2.461462 4.248981 4.097576 6.706716 6.611689 7.157997 7.532970 1.788621 0.000000 7.994950 3.084784 4.309294 2.875999 5.360479 4.664511 3.422056 2.180478 6.761350 6.216127 2.878869 1.110589 6.982825 2.144851 4.823357 2.668630 5.236456 5.589424 4.382616 4.491304 4.098121 4.248576 2.462150 3.092514 7.531880 7.157995 6.608073 6.700112 3.873138 2.747066 0.000000 8.689417 2.570496 4.789543 3.549612 6.108043 5.136492 3.970651 2.210619 7.377939 6.584367 3.500032 1.103640 7.575946 2.156435 4.921673 3.855542 6.278055 6.291955 4.555220 5.297480 4.193007 5.018436 2.536109 2.504550 8.284706 7.532973 6.700111 7.078085 4.296126 3.873070 1.788638 0.000000 C12H18O2 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 0 176.12719999999996 AuxInfo=1/0/N:5,6,7,8,9,10,11,12,3,4,13,14,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)/CRV:11.3,12.3,13.1,14.1/rA:32O1O1CCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s5;s6;s7;s8;s1s9s10;s2s11s12;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.0554300 0.2842275 0.2592849 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= 7260 NPrTT= 36394 LenC2= 6707 LenP2D= 22807. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.58D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 171 171 171 171 171 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -617.376439655178 -617.489774212882 -0.113334557704 -617.594402850265 -0.104628637384 -616.936142476562 0.658260373704 -617.649475305915 -0.713332829353 -617.708551610520 -0.059076304605 -617.711229718242 -0.002678107722 -617.711281277704 -0.000051559462 -617.711287134827 -0.000005857123 -617.710742384461 0.000544750367 -617.710742974718 -0.000000590258 -617.710742700198 0.000000274521 -617.710743135722 -0.000000435524 -617.710743150658 -0.000000014937 -617.710743150860 -0.000000000202 -617.710743150889 -0.000000000029 -617.710743150877 0.000000000013 -617.710743151 17 6.145519411712e+02 -3.230098469172e+03 1.101820428032e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200154. IVT= 113950 IEndB= 113950 NGot= 402653184 MDV= 281225559 LenX= 281225559 LenY= 281194142 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= 15576 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= 402652684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124095548. 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= 15576 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= 6.58D-15 1.01D-09 XBig12= 1.70D+02 5.23D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 6.58D-15 1.01D-09 XBig12= 7.05D+01 2.06D+00. 96 vectors produced by pass 2 Test12= 6.58D-15 1.01D-09 XBig12= 1.15D-01 4.09D-02. 96 vectors produced by pass 3 Test12= 6.58D-15 1.01D-09 XBig12= 5.56D-05 1.08D-03. 50 vectors produced by pass 4 Test12= 6.58D-15 1.01D-09 XBig12= 3.82D-09 7.01D-06. 5 vectors produced by pass 5 Test12= 6.58D-15 1.01D-09 XBig12= 1.27D-13 5.21D-08. 1 vectors produced by pass 6 Test12= 6.58D-15 1.01D-09 XBig12= 1.44D-16 1.57D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 440 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 164.851 0.000 117.854 6.281 0.000 98.285 248.246 0.000 186.434 29.521 0.000 187.864 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1616.600S Mon Mar 5 23:03:53 2018 -18.75645 -18.75645 -9.98938 -9.98938 -9.91985 -9.91979 -9.91190 -9.91189 -9.91186 -9.91185 -9.91011 -9.91011 -9.91009 -9.91009 -0.95055 -0.95054 -0.78158 -0.75319 -0.69553 -0.69148 -0.68864 -0.63588 -0.58489 -0.56229 -0.55253 -0.52157 -0.49124 -0.47924 -0.43517 -0.41758 -0.41599 -0.41214 -0.41142 -0.39499 -0.39470 -0.38692 -0.38089 -0.36409 -0.35890 -0.35137 -0.33974 -0.33744 -0.32513 -0.32144 -0.31071 -0.30895 -0.30530 -0.29535 -0.29034 -0.27769 -0.27414 -0.19845 -0.19541 -0.06844 -0.06603 0.06525 0.07912 0.08057 0.08210 0.08351 0.09297 0.10556 0.11168 0.11862 0.12568 0.12797 0.13510 0.14075 0.14203 0.14257 0.14777 0.15823 0.16738 0.17523 0.17917 0.19148 0.19156 0.19339 0.19796 0.20416 0.20644 0.20771 0.23139 0.23276 0.23528 0.24473 0.26631 0.28613 0.28620 0.28640 0.29941 0.30406 0.32077 0.32099 0.34607 0.35005 0.35096 0.35564 0.36029 0.36204 0.37241 0.38637 0.38926 0.39133 0.44039 0.44183 0.44771 0.45791 0.46266 0.47426 0.48836 0.49743 0.51042 0.51628 0.51713 0.52541 0.53858 0.56483 0.58007 0.59625 0.66320 0.68737 0.69661 0.71786 0.72255 0.76775 0.77500 0.80159 0.84099 0.85099 0.88036 0.88297 0.88924 0.90162 0.93482 0.94748 0.94827 0.96383 0.97840 0.99186 1.02186 1.05886 1.08093 1.08685 1.11288 1.12038 1.12452 1.14971 1.16652 1.17358 1.18376 1.19707 1.24693 1.25613 1.32481 1.32875 1.33354 1.42704 1.47630 1.53773 1.64920 1.65003 22.38195 22.44267 22.52145 22.59094 22.59820 22.60137 22.63197 22.64226 22.66560 22.67573 22.68185 22.68880 41.52962 41.53164 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 O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.201084 -0.201084 -0.015039 -0.015039 -0.462431 -0.462214 -0.462432 -0.462215 -0.525288 -0.525512 -0.525289 -0.525512 0.201597 0.201600 0.197585 0.197585 0.212129 0.222443 0.222546 0.212148 0.212130 0.222442 0.222546 0.212148 0.243863 0.217721 0.217697 0.243838 0.243863 0.217723 0.217698 0.243838 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 O O C C C C C C C C C C C C -0.201084 -0.201084 0.182546 0.182546 -0.027858 -0.027520 -0.027860 -0.027521 -0.063704 -0.063977 -0.063704 -0.063977 0.201597 0.201600 0.00000 6.22341691e-07 4.81984694e-03 -7.39490685e-06 1.64851224e+02 6.14554532e-06 1.17854354e+02 6.28121384e+00 2.00226424e-06 9.82845897e+01 -17.8447 -5.6420 -0.0003 0.0005 0.0007 10.9825 22.5061 36.8758 62.6392 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 22.4940 36.8757 62.6387 120.5844 125.8716 155.1162 160.7508 184.3090 245.6246 338.4414 365.9338 392.0336 400.9281 413.8523 416.8766 467.9166 483.7220 487.1216 532.4384 658.4055 685.0628 748.9128 750.7685 754.5903 761.9397 833.1755 846.1206 894.5029 896.6373 931.9882 934.3930 954.2731 958.3554 1025.1485 1028.3100 1061.1544 1062.8433 1076.2905 1089.2039 1102.4199 1109.5952 1114.1820 1160.5144 1167.4247 1183.6663 1216.1968 1238.6205 1248.2350 1257.4335 1258.2434 1260.2312 1271.7292 1282.8316 1306.2596 1312.7804 1312.7837 1317.5524 1322.5753 1333.4870 1350.1376 1355.4529 1370.5974 1437.2628 1437.2696 1446.6930 1447.0655 1461.1058 1468.9138 1472.1622 1480.3682 1637.5510 1638.9581 2923.4399 2938.2743 2964.1024 2964.1475 2970.7008 2970.9113 2972.6863 2973.1570 2978.0903 2980.1740 3043.3110 3049.6453 3053.2820 3057.3948 3069.4862 3069.5680 3072.1714 3072.2611 2.9365 7.4795 6.2073 4.0561 3.3401 2.0496 2.0228 2.7660 4.5414 3.5460 1.8876 2.5069 3.6075 3.7377 1.7585 2.2425 3.2738 3.3715 2.7901 3.6860 2.9747 2.8222 3.5013 1.5376 1.5974 2.7114 2.0069 1.3749 1.4671 2.4414 2.2405 2.0584 2.0928 2.2005 3.3477 1.1802 1.9300 1.1493 2.4721 2.9861 2.1867 2.1820 1.2753 1.8457 2.1924 1.3755 1.3371 1.2426 1.5206 1.3466 1.5739 1.3581 1.3682 1.3438 1.3279 1.3220 1.5468 1.2886 1.6145 1.4761 1.5713 1.4535 1.0928 1.0926 1.0867 1.0869 1.0887 1.0836 1.0863 1.0848 9.2145 9.2425 1.0795 1.0833 1.0660 1.0659 1.0672 1.0665 1.0620 1.0629 1.0630 1.0624 1.0989 1.0993 1.0951 1.0962 1.0958 1.0959 1.0968 1.0967 0.0009 0.0060 0.0143 0.0347 0.0312 0.0291 0.0308 0.0554 0.1614 0.2393 0.1489 0.2270 0.3417 0.3772 0.1801 0.2893 0.4513 0.4714 0.4660 0.9414 0.8225 0.9326 1.1627 0.5158 0.5464 1.1090 0.8465 0.6482 0.6949 1.2494 1.1525 1.1044 1.1325 1.3625 2.0857 0.7830 1.2845 0.7844 1.7280 2.1382 1.5862 1.5960 1.0120 1.4820 1.8098 1.1987 1.2086 1.1407 1.4165 1.2560 1.4727 1.2941 1.3266 1.3510 1.3484 1.3423 1.5820 1.3280 1.6914 1.5854 1.7009 1.6087 1.3300 1.3299 1.3401 1.3410 1.3693 1.3776 1.3871 1.4007 14.5583 14.6277 5.4359 5.5103 5.5180 5.5176 5.5490 5.5461 5.5295 5.5359 5.5547 5.5593 5.9968 6.0235 6.0149 6.0373 6.0832 6.0838 6.0993 6.0988 1.8535 8.6901 0.0003 3.5348 2.2018 0.0000 1.3607 0.0001 0.0000 0.0000 1.8225 3.2164 0.0000 6.6188 0.0000 0.0002 11.1790 0.0000 0.3004 0.0000 4.8133 10.3968 0.0032 0.0010 5.2588 2.0102 0.0003 0.0000 2.1283 31.9233 0.0006 16.1262 0.0018 5.9235 0.0000 0.0081 7.9898 1.1993 0.0028 1.3414 0.0000 0.0013 11.5636 104.5828 0.0001 0.0013 7.2653 0.0064 13.6431 3.7375 0.0000 17.6038 0.0001 0.0002 0.0818 16.4163 0.0059 2.5558 0.0001 0.5233 9.3183 0.0097 30.4749 0.0506 37.8544 0.0004 14.6923 0.0006 0.0005 12.6515 388.8333 0.0010 0.0001 22.4919 13.0433 0.0046 0.0004 22.9404 0.0213 25.0154 0.0004 143.4869 0.0082 77.1972 81.1223 0.0000 0.0120 44.3846 44.3285 0.0093 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 -0.09 0.00 0.00 -0.09 0.00 0.00 0.05 0.00 0.00 0.05 0.00 0.02 -0.01 0.13 -0.02 -0.01 -0.13 -0.02 -0.01 -0.13 0.02 -0.01 0.13 0.02 0.03 0.13 -0.02 0.03 -0.13 -0.02 0.03 -0.13 0.02 0.03 0.13 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.16 0.00 0.00 0.16 0.00 0.03 -0.13 0.14 0.03 0.04 0.24 -0.03 0.04 -0.24 -0.03 -0.13 -0.14 -0.03 -0.13 -0.14 -0.03 0.04 -0.24 0.03 0.04 0.24 0.03 -0.13 0.14 0.03 -0.02 0.22 0.02 0.15 0.14 -0.02 0.15 -0.14 -0.03 -0.02 -0.22 -0.03 -0.02 -0.22 -0.02 0.15 -0.14 0.02 0.15 0.14 0.03 -0.02 0.22 -0.12 0.00 0.36 -0.12 0.00 0.36 0.02 0.00 -0.17 0.02 0.00 -0.17 0.00 0.01 -0.15 0.00 -0.01 -0.15 0.00 -0.01 -0.15 0.00 0.01 -0.15 0.05 -0.01 -0.02 0.05 0.01 -0.02 0.05 0.01 -0.02 0.05 -0.01 -0.02 0.00 0.00 0.12 0.00 0.00 0.12 0.04 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