Gaussian 09 GINC-KIMIK2025 CBGUSER 000100252 EM64L-G09RevD.01 5-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 311.08136099999984 0 1 AuxInfo=1/0/N:18,19,16,14,15,21,20,17,13,12,11,10,3,4,9,6,7,8,5,2,1/E:(16,17)/CRV:2.3,6.3,7.3,10.2,11.2,15.1,18.1,21.4/rA:34P4OOOOOOO1O1NN2N2NCCCCCC3C3C3HHHHHHHHHHHHH/rB:;;;s1;s1;s1;s1;;;s10;;;s3;s4s14;s2s14;s2s10s15;s5s16;s10s12;s11s12;s9s13s20;s14;s15;s16;s17;s18;s18;s3;s4;s19;s6;s7;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17042.inp" -scrdir="/scratch/" chk=000100252.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000100252 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 31 16 16 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 2 2 3 3 4 4 5 6 7 9 10 10 10 11 12 12 13 13 13 14 14 14 15 15 16 16 17 18 18 19 20 5 6 7 8 16 17 14 28 15 29 18 31 32 21 11 17 19 20 19 20 21 33 34 15 16 22 17 23 18 24 25 26 27 30 21 1.6479 1.6526 1.631 1.4585 1.4633 1.423 1.4355 0.9848 1.4112 1.0054 1.4453 0.9934 1.0377 1.229 1.3573 1.4926 1.4206 1.3649 1.3463 1.409 1.3797 1.0107 1.0111 1.5561 1.5427 1.114 1.5606 1.1133 1.537 1.1154 1.1186 1.1085 1.1123 1.0816 1.4903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 7 16 14 15 1 1 1 11 11 17 10 19 21 21 33 3 3 3 15 15 16 4 4 4 14 14 17 2 2 2 14 14 18 2 2 2 10 10 15 5 5 5 16 16 26 10 10 12 11 11 12 9 9 13 1 1 1 1 1 1 2 3 4 5 6 7 10 10 10 11 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 6 7 8 7 8 8 17 28 29 18 31 32 17 19 19 20 20 33 34 34 15 16 22 16 22 22 14 17 23 17 23 23 14 18 24 18 24 24 10 15 25 15 25 25 16 26 27 26 27 27 12 30 30 12 21 21 13 20 20 101.304 105.482 111.0649 95.2564 119.606 121.2729 111.2336 110.073 110.3319 117.1127 116.1886 119.4063 123.1521 109.4303 127.352 104.8952 104.6431 122.2583 119.6211 117.0635 106.9584 105.85 110.7282 106.1045 113.0851 113.6113 111.881 108.2658 104.8145 104.7377 113.6115 113.5792 106.8248 107.5814 102.7229 114.8569 111.453 112.4243 107.6988 108.1933 105.6194 113.1012 108.407 113.4086 105.3497 108.1852 111.1713 111.3032 110.4879 110.2314 108.7042 124.2966 126.999 112.3159 124.6811 122.999 120.4502 123.6323 115.8992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 8 5 7 8 5 6 8 17 17 17 16 16 16 28 28 28 29 29 29 1 1 1 17 19 11 11 11 19 19 19 11 11 17 17 10 10 20 20 19 19 33 33 34 34 3 3 3 16 16 16 22 22 22 3 3 3 15 15 15 22 22 22 4 4 4 14 14 14 23 23 23 2 2 2 14 14 14 24 24 24 11 11 12 12 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 10 10 10 10 10 10 10 10 10 10 10 10 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 20 20 20 20 5 5 5 6 6 6 7 7 7 16 16 16 17 17 17 14 14 14 15 15 15 18 18 18 11 11 17 17 17 17 17 17 19 19 19 19 20 20 19 19 20 20 21 21 21 21 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 18 18 18 31 31 31 32 32 32 14 18 24 10 15 25 15 16 22 14 17 23 16 26 27 20 20 2 15 25 2 15 25 12 30 12 30 12 21 10 30 11 21 9 20 9 20 4 17 23 4 17 23 4 17 23 2 18 24 2 18 24 2 18 24 2 10 25 2 10 25 2 10 25 5 26 27 5 26 27 5 26 27 9 13 9 13 58.2999 -40.461 -173.6117 -125.1105 -18.1474 112.5349 -100.8825 155.8359 26.3169 -17.8576 105.9555 -135.2437 -106.1632 16.4117 138.1546 102.1517 -145.0158 -21.4689 28.0449 -86.8684 151.5965 165.2545 -75.6201 45.549 -178.0773 -0.8274 86.4696 -33.0309 -159.698 -90.2674 150.2321 23.5649 1.1328 -178.9955 178.2363 -1.892 0.27 179.5549 -0.9027 179.23 0.413 -178.8858 -172.7857 8.7135 -4.8928 176.6064 -6.7965 110.2616 -125.2387 -119.4552 -2.3972 122.1026 115.3583 -127.5837 -3.0839 -101.6448 139.1541 9.8267 11.781 -107.42 123.2526 136.6434 17.4423 -111.885 111.3997 -129.3845 -5.4153 -8.1137 111.1021 -124.9287 -132.634 -13.4182 110.551 -130.8483 112.1247 -10.6912 -12.0701 -129.0971 108.0871 116.7757 -0.2514 -123.0672 -34.6169 143.8308 144.5943 -36.958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 62607 LenC2= 10738 LenP2D= 34065. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.97D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00177 0.00332 0.00389 0.00560 0.00646 0.00837 0.01134 0.01428 0.01651 0.01767 0.01891 0.01970 0.02164 0.02587 0.02792 0.03335 0.03538 0.04041 0.04347 0.04750 0.05077 0.05410 0.05662 0.05733 0.05828 0.06096 0.06213 0.06709 0.07238 0.07663 0.07945 0.08723 0.09742 0.11124 0.11262 0.12391 0.13462 0.13769 0.14338 0.14566 0.15717 0.15916 0.16021 0.16059 0.16211 0.16283 0.17619 0.18221 0.19554 0.20755 0.22208 0.23189 0.23947 0.24565 0.25172 0.25262 0.26082 0.26584 0.27094 0.27839 0.30641 0.31536 0.31774 0.31891 0.32143 0.32344 0.32440 0.32762 0.33307 0.34126 0.34338 0.35677 0.35816 0.36846 0.39164 0.39426 0.39825 0.41867 0.42389 0.42574 0.43061 0.45124 0.45838 0.45853 0.46840 0.47052 0.48985 0.49730 0.50180 0.50746 0.54938 0.66050 0.85751 0.91165 1.97546 5.96487 RFO step: Lambda=-7.43736714D-07. 1 2 0.00112869 0.00000099 0.00000065 0.00000026 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 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 3.26295 3.27029 3.17796 2.98729 2.82919 2.74267 2.78941 1.86453 2.73054 1.88956 2.78935 1.87148 1.97789 2.41714 2.61979 2.79565 2.61547 2.57253 2.55140 2.64008 2.57831 1.93249 1.92553 2.94348 2.91814 2.08337 2.96160 2.07757 2.90299 2.08665 2.08878 2.09065 2.08883 2.05252 2.80647 1.70617 1.91859 1.91964 1.72073 2.07048 2.08547 1.91398 1.93193 1.84668 2.10425 1.97718 2.08586 2.11025 1.92438 2.24845 1.78196 1.79881 2.07580 2.08830 2.11907 1.82901 1.95203 1.95156 1.81646 1.94122 1.96434 1.96956 1.95812 1.89464 1.80142 1.91440 1.92447 1.83326 1.95667 1.82774 1.98249 1.94870 1.90832 1.91367 1.88728 1.91491 1.97774 1.84891 1.92094 1.87522 1.89309 1.93105 1.93261 1.91624 1.91527 1.91734 2.16208 2.20375 2.00225 2.14013 2.14072 2.14350 2.15403 1.98564 0.98627 -0.79583 -3.12676 -2.68784 -0.73970 1.53822 -1.60362 2.90746 0.63938 -0.37879 1.78202 -2.43392 -2.10773 0.05641 2.15174 2.70413 -1.62185 0.59928 0.46805 -1.55808 2.59396 2.83383 -1.35947 0.74216 -3.12470 0.00281 0.97750 -1.13280 3.04263 -2.14714 2.02575 -0.08200 0.00314 3.13883 3.12923 -0.01827 -0.00795 3.11976 -0.00744 3.14023 0.00990 -3.11781 -3.12979 0.00561 0.00659 -3.14119 -0.56515 1.55243 -2.67987 -2.61727 -0.49969 1.55120 1.54655 -2.61906 -0.56817 -1.42080 2.71811 0.55038 0.54426 -1.60002 2.51543 2.64815 0.50388 -1.66386 2.40840 -1.74965 0.31686 0.28310 2.40823 -1.80844 -1.76070 0.36443 2.43095 -1.60616 2.61251 0.49491 0.46868 -1.59584 2.56975 2.65812 0.59360 -1.52399 -0.06936 3.07847 3.05726 -0.07809 0.00000 0.00004 -0.00011 0.00002 0.00005 0.00002 0.00007 0.00004 0.00003 0.00002 0.00000 0.00002 -0.00001 -0.00005 0.00001 0.00006 0.00001 0.00003 -0.00006 0.00002 -0.00002 -0.00001 0.00000 0.00004 -0.00012 0.00002 0.00000 -0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00005 -0.00006 0.00021 -0.00005 -0.00005 0.00005 -0.00008 0.00002 -0.00003 0.00003 0.00007 -0.00003 0.00000 0.00028 0.00001 -0.00029 -0.00006 -0.00004 0.00002 -0.00001 0.00000 -0.00003 0.00001 -0.00001 0.00003 0.00002 -0.00002 -0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00004 -0.00002 0.00020 -0.00006 -0.00019 0.00007 0.00001 -0.00007 -0.00003 0.00005 0.00020 -0.00010 -0.00005 -0.00006 -0.00001 0.00006 -0.00003 0.00005 0.00000 0.00004 -0.00002 -0.00001 0.00005 0.00006 -0.00012 0.00003 -0.00005 0.00002 -0.00007 -0.00004 -0.00007 -0.00008 0.00011 0.00000 -0.00004 0.00000 0.00002 0.00001 -0.00012 -0.00004 -0.00022 -0.00004 -0.00008 -0.00001 0.00001 -0.00002 -0.00003 0.00001 -0.00002 0.00011 0.00003 0.00005 0.00009 0.00004 -0.00004 -0.00009 -0.00008 0.00001 -0.00004 -0.00003 -0.00002 0.00000 -0.00006 -0.00005 -0.00006 -0.00008 -0.00002 -0.00003 0.00005 0.00007 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00004 0.00000 0.00001 -0.00005 0.00000 0.00000 -0.00005 -0.00001 0.00003 -0.00010 -0.00002 0.00001 -0.00011 -0.00003 0.00005 -0.00008 0.00001 0.00000 0.00002 -0.00002 0.00003 0.00005 0.00002 0.00000 0.00003 -0.00001 -0.00005 0.00002 0.00001 -0.00006 0.00001 0.00000 -0.00010 -0.00003 -0.00004 -0.00002 0.00000 -0.00005 -0.00003 0.00017 0.00034 -0.00032 -0.00002 -0.00008 0.00021 0.00031 0.00009 -0.00011 -0.00002 -0.00005 0.00006 -0.00048 -0.00006 0.00018 -0.00005 -0.00003 -0.00011 0.00003 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1.90821 1.91352 1.88741 1.91513 1.97793 1.84878 1.92069 1.87483 1.89322 1.93113 1.93292 1.91590 1.91549 1.91742 2.16193 2.20382 2.00236 2.14022 2.14052 2.14359 2.15386 1.98572 0.98366 -0.79805 -3.12925 -2.68831 -0.73912 1.53799 -1.60194 2.90953 0.64171 -0.37756 1.78313 -2.43290 -2.10887 0.05549 2.15071 2.70403 -1.62167 0.59928 0.46776 -1.55823 2.59366 2.83368 -1.35940 0.74262 -3.12446 0.00292 0.97693 -1.13355 3.04217 -2.14754 2.02516 -0.08230 0.00321 3.13839 3.12915 -0.01886 -0.00820 3.11953 -0.00764 3.14056 0.01018 -3.11754 -3.12971 0.00567 0.00604 3.14141 -0.56450 1.55292 -2.67934 -2.61657 -0.49915 1.55178 1.54669 -2.61907 -0.56815 -1.42186 2.71733 0.54986 0.54323 -1.60076 2.51496 2.64765 0.50365 -1.66382 2.40855 -1.74949 0.31682 0.28324 2.40839 -1.80849 -1.76043 0.36472 2.43103 -1.60500 2.61358 0.49574 0.46989 -1.59471 2.57063 2.65909 0.59448 -1.52336 -0.06880 3.07905 3.05783 -0.07750 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000290 0.000063 0.004990 0.001129 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.328496e-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 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 2 2 3 3 4 4 5 6 7 9 10 10 10 11 12 12 13 13 13 14 14 14 15 15 16 16 17 18 18 19 20 5 6 7 8 16 17 14 28 15 29 18 31 32 21 11 17 19 20 19 20 21 33 34 15 16 22 17 23 18 24 25 26 27 30 21 1.7267 1.7306 1.6817 1.5808 1.4971 1.4514 1.4761 0.9867 1.4449 0.9999 1.4761 0.9903 1.0467 1.2791 1.3863 1.4794 1.384 1.3613 1.3501 1.3971 1.3644 1.0226 1.0189 1.5576 1.5442 1.1025 1.5672 1.0994 1.5362 1.1042 1.1053 1.1063 1.1054 1.0861 1.4851 -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 = 0.0|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 5 5 5 6 6 7 16 14 15 1 1 1 11 11 17 10 19 21 21 33 3 3 3 15 15 16 4 4 4 14 14 17 2 2 2 14 14 18 2 2 2 10 10 15 5 5 5 16 16 26 10 10 12 11 11 12 9 9 13 1 1 1 1 1 1 2 3 4 5 6 7 10 10 10 11 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 6 7 8 7 8 8 17 28 29 18 31 32 17 19 19 20 20 33 34 34 15 16 22 16 22 22 14 17 23 17 23 23 14 18 24 18 24 24 10 15 25 15 25 25 16 26 27 26 27 27 12 30 30 12 21 21 13 20 20 97.7566 109.9272 109.9875 98.5906 118.6299 119.4885 109.6631 110.6917 105.8067 120.5644 113.2841 119.5112 120.9085 110.2586 128.827 102.0986 103.0643 118.9347 119.6508 121.4137 104.7946 111.8431 111.8163 104.0757 111.2235 112.5483 112.8473 112.1919 108.5549 103.2135 109.6873 110.2639 105.038 112.1089 104.7218 113.5884 111.6523 109.3384 109.6455 108.1333 109.7162 113.3161 105.9345 110.062 107.4421 108.4661 110.6412 110.7306 109.7923 109.7371 109.8555 123.8781 126.2655 114.7202 122.6205 122.6543 122.8133 123.4167 113.7689 -DE/DX = -0.0001|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-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 = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = 0.0|-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 = -0.0001|-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 6 7 8 5 7 8 5 6 8 17 17 17 16 16 16 28 28 28 29 29 29 1 1 1 17 19 11 11 11 19 19 19 11 11 17 17 10 10 20 20 19 19 33 33 34 34 3 3 3 16 16 16 22 22 22 3 3 3 15 15 15 22 22 22 4 4 4 14 14 14 23 23 23 2 2 2 14 14 14 24 24 24 11 11 12 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 10 10 10 10 10 10 10 10 10 10 10 10 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 20 20 20 5 5 5 6 6 6 7 7 7 16 16 16 17 17 17 14 14 14 15 15 15 18 18 18 11 11 17 17 17 17 17 17 19 19 19 19 20 20 19 19 20 20 21 21 21 21 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 18 18 18 31 31 31 32 32 32 14 18 24 10 15 25 15 16 22 14 17 23 16 26 27 20 20 2 15 25 2 15 25 12 30 12 30 12 21 10 30 11 21 9 20 9 20 4 17 23 4 17 23 4 17 23 2 18 24 2 18 24 2 18 24 2 10 25 2 10 25 2 10 25 5 26 27 5 26 27 5 26 27 9 13 9 56.5093 -45.5975 -179.1501 -154.0018 -42.3815 88.1337 -91.8805 166.5851 36.6338 -21.7033 102.1024 -139.4535 -120.7643 3.2319 123.2854 154.9354 -92.925 34.3363 26.8173 -89.2712 148.6227 162.3662 -77.8918 42.5228 -179.0321 0.1612 56.0066 -64.9046 174.33 -123.0218 116.0669 -4.6984 0.1801 179.8419 179.2916 -1.0466 -0.4556 178.7494 -0.4262 179.922 0.5671 -178.6376 -179.3237 0.3214 0.3778 180.0229 -32.3806 88.9477 -153.545 -149.9586 -28.6303 88.877 88.6108 -150.0609 -32.5537 -81.4059 155.7363 31.5342 31.1835 -91.6743 144.1236 151.728 28.8702 -95.3319 137.9913 -100.2476 18.155 16.2205 137.9816 -103.6158 -100.8808 20.8803 139.2829 -92.0259 149.6859 28.3565 26.8536 -91.4346 147.236 152.2991 34.0109 -87.3184 -3.9739 176.3834 175.1684 -DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 311.08136099999984 AuxInfo=1/0/N:18,19,16,14,15,21,20,17,13,12,11,10,3,4,9,6,7,8,5,2,1/E:(16,17)/CRV:2.3,6.3,7.3,10.2,11.2,15.1,18.1,21.4/rA:34P4OOOOOOO1O1NN2N2NCCCCCC3C3C3HHHHHHHHHHHHH/rB:;;;s1;s1;s1;s1;;;s10;;;s3;s4s14;s2s14;s2s10s15;s5s16;s10s12;s11s12;s9s13s20;s14;s15;s16;s17;s18;s18;s3;s4;s19;s6;s7;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.790081 0.000000 5.345066 3.195503 0.000000 6.276900 3.306672 2.506601 0.000000 1.647909 3.465369 3.731528 4.875371 0.000000 1.652617 5.391401 6.086319 7.397524 2.552330 0.000000 1.630972 4.654405 6.098332 6.552052 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1.08123 1.22493 1.18206 0.37023 0.51739 0.52803 1.13253 0.85913 0.96189 0.97097 1.17958 1.20177 1.02652 0.46798 0.47579 0.30711 1.13237 0.85936 0.96009 0.85910 1.12350 1.19014 1.11538 0.26333 0.38992 0.38576 1.15940 0.83081 0.85213 0.68771 1.02538 0.99595 1.00583 0.23272 0.11995 0.19981 1.15995 0.83002 0.90083 0.84885 1.04996 0.86165 0.94048 0.24786 0.00982 0.19240 1.15986 0.83024 0.89215 0.77324 1.02112 0.97715 0.89813 0.29404 0.14541 0.14284 1.15912 0.83129 0.83047 0.72381 0.97804 1.04903 1.12035 0.17234 0.30149 0.43260 1.17440 0.81405 0.74740 0.58378 0.87609 0.75191 0.93981 0.12265 0.02591 0.19770 1.17440 0.81407 0.74660 0.54570 0.88462 0.76274 0.92287 0.06584 0.04685 0.19053 1.17447 0.81388 0.75137 0.57564 0.74836 0.92484 0.87652 0.03748 0.06462 0.12559 1.17454 0.81393 0.76075 0.57669 0.82823 0.81841 0.87166 0.04515 0.10096 0.10880 1.17439 0.81412 0.74727 0.62875 0.97283 0.90763 0.71912 0.20114 0.08635 0.02364 1.17443 0.81420 0.78631 0.41374 0.81352 0.86629 0.88475 0.13890 0.12195 0.14347 1.17435 0.81415 0.78182 0.34252 0.82655 0.89015 0.86364 0.18889 0.02227 0.13461 1.17449 0.81409 0.80002 0.18907 0.85353 0.86840 0.78955 -0.02126 0.14467 0.13431 0.50148 0.16759 0.50896 0.20262 0.50864 0.21278 0.50552 0.22975 0.51319 0.24260 0.50400 0.23768 0.48379 0.14064 0.46367 0.16913 0.50918 0.20645 0.46144 0.12879 0.41765 0.13819 0.48924 0.16069 0.49077 0.16370 -5.0032 1.3818 -2.8135 5.9039 -123.6828 -117.7374 -136.7059 18.1431 -12.4153 3.7587 2.3592 8.3046 -10.6639 18.1431 -12.4153 3.7587 -174.9148 -7.3073 -126.9869 -27.2639 -9.4462 -44.0393 -49.3440 24.7397 -25.4039 78.5196 -3581.7889 -3302.0760 -1012.4421 156.6149 -306.5537 113.4197 299.9701 -186.0805 380.6958 -924.3974 -748.2899 -747.3462 66.0159 -88.0641 45.3904 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 311.08136099999984 AuxInfo=1/0/N:18,19,16,14,15,21,20,17,13,12,11,10,3,4,9,6,7,8,5,2,1/E:(16,17)/CRV:2.3,6.3,7.3,10.2,11.2,15.1,18.1,21.4/rA:34P4OOOOOOO1O1NN2N2NCCCCCC3C3C3HHHHHHHHHHHHH/rB:;;;s1;s1;s1;s1;;;s10;;;s3;s4s14;s2s14;s2s10s15;s5s16;s10s12;s11s12;s9s13s20;s14;s15;s16;s17;s18;s18;s3;s4;s19;s6;s7;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.653425 0.000000 5.855506 3.087939 0.000000 5.677664 3.607263 2.613054 0.000000 1.726678 3.241505 4.141773 4.289332 0.000000 1.730563 5.474854 6.418407 6.839358 2.604391 0.000000 1.681705 4.731461 6.714090 6.500155 2.790861 2.586972 0.000000 1.580804 5.636217 6.425939 5.724584 2.710416 2.848754 2.818565 0.000000 3.720988 5.556564 7.895327 6.931831 4.575494 5.054319 2.551719 4.011718 0.000000 4.641917 2.395576 4.523557 3.400665 3.766515 6.049747 4.523785 5.125021 4.241030 0.000000 3.583671 2.940178 5.230489 4.250818 3.164341 5.074141 3.246496 4.111397 2.925470 1.386332 0.000000 5.752348 4.483417 6.725338 5.199735 5.455274 7.313127 5.190757 5.976817 3.699935 2.237823 2.322857 0.000000 5.791533 6.444016 8.842763 7.399281 6.305640 7.276921 4.797672 5.826327 2.321432 4.493140 3.660352 2.791391 0.000000 4.385906 2.413654 1.476094 2.502359 2.678066 5.055270 5.277240 4.998798 6.552965 3.674276 4.070383 5.872509 7.695069 0.000000 4.424654 2.445081 2.404008 1.444942 2.962927 5.560181 5.160499 4.743956 5.834213 2.545607 3.152836 4.619829 6.613374 1.557620 0.000000 4.053787 1.497143 2.501924 3.700118 2.428578 4.551346 4.541736 5.097666 5.976145 3.457335 3.656441 5.606239 7.265039 1.544212 2.445552 0.000000 4.824880 1.451359 3.088927 2.500935 3.482390 5.988554 5.050307 5.428838 5.402517 1.479396 2.493498 3.679884 5.941871 2.449145 1.567210 2.410433 0.000000 2.784277 2.516459 3.835405 4.688247 1.476058 3.082059 3.257015 4.087071 5.145312 3.898530 3.515393 5.758300 6.830040 2.577411 3.290777 1.536198 3.358823 0.000000 5.795935 3.560204 5.595157 4.132500 5.098605 7.286678 5.494176 6.119974 4.578818 1.384048 2.272943 1.350143 4.095846 4.931261 3.661088 4.777568 2.582965 5.258398 0.000000 4.463722 4.120483 6.476536 5.194760 4.403357 6.015317 3.813990 4.769679 2.435977 2.136873 1.361322 1.397069 2.387570 5.383756 4.311587 4.990700 3.560072 4.809422 2.151147 0.000000 4.488052 5.318725 7.712466 6.482890 4.967190 5.974946 3.516894 4.686135 1.279093 3.578706 2.497697 2.529110 1.364382 6.491848 5.537886 6.010153 4.934466 5.487916 3.584580 1.485120 0.000000 4.023494 3.356840 2.145658 3.016953 2.425762 4.530037 5.209057 4.494217 6.724326 4.418728 4.561360 6.516685 8.067769 1.102471 2.210186 2.214878 3.385333 2.678303 5.706250 5.873804 6.822600 0.000000 3.647275 3.043296 3.326585 2.075464 2.462525 4.964452 4.491829 3.742737 5.113899 2.590347 2.755885 4.390004 6.016886 2.188303 1.099403 2.925855 2.204163 3.257733 3.709978 3.865147 4.915219 2.397854 0.000000 4.906806 2.073870 2.605324 4.432737 3.341011 5.100739 5.330213 6.049756 6.890778 4.359914 4.640588 6.490669 8.194546 2.205032 3.358542 1.104209 3.219009 2.168553 5.604472 5.937729 6.950565 2.814596 3.970857 0.000000 5.927071 2.100149 3.211154 2.537500 4.555120 7.074786 6.118989 6.472564 6.273737 2.075631 3.359382 3.950369 6.503133 3.069173 2.205990 3.178093 1.105335 4.342181 2.652107 4.194164 5.649891 4.090743 3.029946 3.751617 0.000000 3.157766 3.417447 4.195103 5.448280 2.106464 2.827680 3.770556 4.492809 5.960162 4.997897 4.597854 6.855837 7.796937 3.102820 4.135866 2.187932 4.357915 1.106326 6.359835 5.868932 6.441267 2.944789 4.125090 2.372527 5.279816 0.000000 2.922612 2.566535 4.656334 5.330290 2.133279 3.271929 2.773594 4.372184 4.549327 3.769584 3.212944 5.367782 6.245140 3.457287 3.893462 2.175245 3.544292 1.105361 5.025953 4.366528 4.924585 3.721998 3.827142 2.691976 4.515775 1.808794 0.000000 6.202232 3.835614 0.986666 3.434787 4.509424 6.528956 7.174181 6.793332 8.583912 5.440161 6.041638 7.657691 9.678626 2.044891 3.252325 2.966138 4.021053 4.144995 6.556973 7.329038 8.502407 2.309124 4.049403 2.818213 4.183447 4.250157 5.056787 0.000000 6.253699 3.730857 1.972449 0.999910 4.719368 7.236063 7.111227 6.427600 7.735389 4.054876 4.978324 5.975286 8.266633 2.431711 1.968449 3.700258 2.885923 4.892883 4.811341 5.995898 7.318070 3.011479 2.827946 4.209029 2.730021 5.529504 5.606082 2.737227 0.000000 6.768136 3.980356 5.698098 4.177710 5.918066 8.226744 6.541798 7.067422 5.648075 2.184318 3.308892 2.176579 4.962091 5.303619 4.021532 5.272474 2.927852 5.990619 1.086148 3.214258 4.606830 6.168073 4.282734 5.993267 2.558200 7.069047 5.826675 6.682229 4.742115 0.000000 2.308803 6.192214 7.359979 7.739226 3.478329 0.990343 2.643880 3.310882 5.051729 6.668321 5.576520 7.721369 7.353426 5.990673 6.435865 5.374599 6.747033 3.856926 7.835608 6.369244 6.112582 5.509642 5.808001 5.886162 7.840561 3.595513 3.821620 7.481568 8.169163 8.821134 0.000000 2.378594 4.881800 7.061320 6.505101 3.364870 3.580607 1.046656 3.092688 1.507684 4.175000 2.802581 4.424980 3.760926 5.647502 5.244725 4.979498 4.990019 3.906007 4.935196 3.031748 2.509670 5.695288 4.532712 5.847315 6.000891 4.596456 3.354183 7.633353 7.210230 6.014328 3.619147 0.000000 6.470740 6.513200 8.864398 7.272276 6.771400 8.015656 5.578468 6.483258 3.224107 4.393366 3.860914 2.346103 1.022631 7.836477 6.636444 7.481682 5.872640 7.248878 3.694631 2.501176 2.063347 8.305636 6.142335 8.399333 6.272156 8.273685 6.701929 9.752777 8.131926 4.403940 8.173298 4.570729 0.000000 6.204723 7.327835 9.740605 8.325095 6.939714 7.601033 5.117069 6.174707 2.568620 5.465331 4.533113 3.807822 1.018947 8.538715 7.509535 8.073174 6.893741 7.501960 5.114315 3.335395 2.067686 8.842050 6.849154 8.995939 7.495975 8.407869 6.878184 10.548053 9.205228 5.974772 7.554988 4.075654 1.780518 0.000000 0.3279621 0.2630857 0.1684447 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= 236 237 237 237 237 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 62607 LenC2= 10712 LenP2D= 33942. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 2.32D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 235 235 235 235 236 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1472.64036628905 -1471.95317538264 0.687190906417 -1472.84961050344 -0.896435120798 -1473.11042676273 -0.260816259291 -1473.20276099945 -0.092334236723 -1473.22966558015 -0.026904580695 -1473.23012617283 -0.000460592684 -1473.23045837824 -0.000332205406 -1473.23049081304 -0.000032434808 -1473.23049366839 -0.000002855348 -1473.23022229291 0.000271375485 -1473.23022220551 0.000000087395 -1473.23022263102 -0.000000425508 -1473.23022333945 -0.000000708429 -1473.23022340215 -0.000000062699 -1473.23022340411 -0.000000001962 -1473.23022340460 -0.000000000487 -1473.23022340472 -0.000000000122 -1473.23022340466 0.000000000058 -1473.23022340 19 1.468673362849e+03 -7.607069498008e+03 2.595610226946e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274089. IVT= 200154 IEndB= 200154 NGot= 939524096 MDV= 492602948 LenX= 492602948 LenY= 492542971 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.96839702e+00 5.43624085e-01 -1.10689970e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 15 8 8 8 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012073205 -0.001348967 -0.086429035 -0.001706451 0.007525887 -0.019076962 0.016466610 0.024180734 -0.001428977 -0.008204674 0.033343298 0.004284911 0.000777113 0.021459730 0.001542065 0.030533976 -0.015650903 -0.026966747 -0.048031792 -0.026977857 0.003151230 0.026639639 -0.009996107 0.136635425 0.065497093 -0.022788705 0.016557685 -0.032068943 0.003776344 -0.019591199 0.013247191 -0.012777820 0.018616348 -0.002929245 -0.004202066 0.003571302 0.000963890 0.006198227 -0.008245582 0.008634029 -0.009660811 0.003235693 -0.016738997 -0.013422977 0.003020610 0.007246247 -0.002708824 -0.009467711 -0.010288835 -0.010454451 -0.000467988 0.005916033 0.008310345 -0.012141187 0.017061965 0.001029348 0.017266051 -0.009653981 0.014020283 -0.016142465 -0.053499508 0.020232026 -0.009345472 -0.007184460 0.000510122 -0.010251311 0.003932920 -0.003047023 -0.010289638 0.001007459 -0.004466062 0.011362054 -0.000009160 -0.007246365 0.012107001 -0.003346705 -0.000672087 -0.000609034 0.004531072 0.003540730 0.001492924 0.001266771 0.002588965 0.000796681 0.000094152 -0.008379238 0.004685953 -0.001110253 0.001867358 -0.002229828 0.001908569 0.004729846 0.005043892 0.001689348 -0.000440873 -0.010546100 -0.004845202 0.008017530 -0.004726893 0.004277335 -0.007089639 0.004586305 0.136635425 0.021974464 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1473.28391581427 -1473.28394862718 -0.000032812911 -1473.28394725126 0.000001375919 -1473.28394924489 -0.000001993623 -1473.28394928546 -0.000000040569 -1473.28394933552 -0.000000050059 -1473.28394933775 -0.000000002230 -1473.28394933791 -0.000000000165 -1473.28394933789 0.000000000022 -1473.28394934 9 1.467480568483e+03 -7.585573228389e+03 2.585991443557e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274089. IVT= 200154 IEndB= 200154 NGot= 939524096 MDV= 492602948 LenX= 492602948 LenY= 492542971 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.509711 -18.802254 -18.793654 -18.788336 -18.781706 -18.777438 -18.769440 -18.763421 -18.732783 -14.117734 -14.068743 -14.052859 -14.038939 -10.050238 -10.018918 -10.001580 -9.990610 -9.984892 -9.980163 -9.974024 -9.963793 -6.477738 -4.694374 -4.693992 -4.693436 -1.036623 -0.988772 -0.985894 -0.974676 -0.962888 -0.938527 -0.926878 -0.907985 -0.874891 -0.866149 -0.855769 -0.808762 -0.733641 -0.714113 -0.665144 -0.638130 -0.601630 -0.579227 -0.573977 -0.561962 -0.548181 -0.532308 -0.515849 -0.502398 -0.493766 -0.483263 -0.463305 -0.459838 -0.451967 -0.446705 -0.431987 -0.422916 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431.391841 1.467480568483D+03 PT12395.100S Thu Oct 5 01:43:08 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 P O O O O O O O O N N N N C C C C C C C C H H H H H H H H H H H H H 1.463420 -0.228955 -0.470212 -0.431872 -0.551468 -0.703934 -0.773932 -0.583264 -0.278944 -0.109687 -0.041824 -0.134189 -0.598548 -0.233704 -0.154231 -0.092782 -0.099114 -0.275241 -0.157565 -0.038959 0.253130 0.330934 0.288423 0.278576 0.264736 0.244209 0.258323 0.375568 0.367199 0.284373 0.409772 0.444158 0.350079 0.345525 0.00000 -18.77744 -18.76944 -18.76342 -18.73278 -14.11773 -14.06874 -14.05286 -14.03894 -10.05024 -10.01892 -10.00158 -9.99061 -9.98489 -9.98016 -9.97402 -9.96379 -6.47774 -4.69437 -4.69399 -4.69344 -1.03662 -0.98877 -0.98589 -0.97468 -0.96289 -0.93853 -0.92688 -0.90799 -0.87489 -0.86615 -0.85577 -0.80876 -0.73364 -0.71411 -0.66514 -0.63813 -0.60163 -0.57923 -0.57398 -0.56196 -0.54818 -0.53231 -0.51585 -0.50240 -0.49377 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7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74225 1.22733 0.95381 1.02768 1.04259 0.20485 1.82840 1.82788 1.83215 0.16614 0.16630 0.16410 0.53557 0.52794 0.59358 0.29232 0.31106 0.14804 1.13242 0.85929 0.94979 0.91135 0.94839 1.33295 1.12372 0.17195 0.46630 0.34332 1.13230 0.85954 0.93641 0.92472 1.10157 1.02188 1.32608 0.34957 0.31038 0.53041 1.13234 0.85945 0.94503 0.91681 1.25456 0.96579 1.22292 0.49242 0.20863 0.44905 1.13240 0.85942 0.93129 0.96736 1.31247 1.07638 1.02297 0.53565 0.41706 0.30636 1.13237 0.85951 0.93715 0.95441 1.08114 1.07429 1.28109 0.44251 0.36466 0.56343 1.13232 0.85951 0.93042 0.95457 1.11808 1.15223 1.17863 0.40022 0.48235 0.52298 1.13274 0.85901 0.97099 0.99492 1.18016 1.19735 0.93210 0.49619 0.49717 0.33621 1.13240 0.85935 0.95663 0.88006 1.08594 1.22685 1.09866 0.25863 0.41464 0.41997 1.15937 0.83083 0.85384 0.66863 0.98829 0.95742 1.09127 0.09516 0.07233 0.38298 1.16006 0.82984 0.91031 0.86373 1.12506 0.81087 0.88487 0.21297 -0.03795 0.25277 1.15984 0.83025 0.89037 0.77335 1.09720 0.92881 0.87991 0.27572 0.02493 0.29031 1.15911 0.83129 0.82995 0.72940 0.98307 1.01492 1.14841 0.18015 0.23095 0.48762 1.17445 0.81402 0.74682 0.58156 0.94215 0.70768 0.89546 0.22393 0.00350 0.09676 1.17443 0.81402 0.74559 0.55841 0.82931 0.83941 0.88998 0.02548 0.10047 0.16388 1.17449 0.81391 0.74925 0.56873 0.71967 0.90494 0.91549 0.03897 0.04089 0.14930 1.17449 0.81399 0.75757 0.55578 0.85403 0.84264 0.82791 0.04632 0.10777 0.07388 1.17442 0.81416 0.74768 0.62717 0.96786 0.91487 0.70475 0.17763 0.09711 0.02820 1.17439 0.81420 0.78554 0.40649 0.82870 0.93127 0.82078 0.09816 0.11700 0.18615 1.17434 0.81413 0.78427 0.32622 0.82740 0.90796 0.85496 0.12860 -0.02732 0.22573 1.17453 0.81412 0.79868 0.19535 0.84726 0.89883 0.74485 -0.03671 0.14293 0.13866 0.51113 0.20860 0.50914 0.16413 0.51337 0.23422 0.51297 0.25682 0.51124 0.25546 0.50611 0.23386 0.48287 0.14972 0.46875 0.16079 0.50789 0.20731 0.47022 0.13709 0.41714 0.14991 0.47781 0.15219 0.48508 0.16477 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 P O O O O O O O O N N N N C C C C C C C C H H H H H H H H H H H H H 1.408015 -0.239463 -0.492870 -0.446995 -0.561366 -0.690555 -0.731310 -0.596842 -0.333143 -0.100124 -0.012540 -0.150698 -0.594870 -0.186329 -0.140973 -0.075632 -0.054400 -0.253840 -0.162668 -0.016296 0.281504 0.280266 0.326726 0.252411 0.230204 0.233299 0.260027 0.367406 0.370457 0.284803 0.392697 0.432947 0.370002 0.350150 0.00000 -9.38742701e-01 9.26322107e-01 -1.72230323e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3860 2.3545 -4.3777 5.5137 -104.7433 -109.9631 -147.8305 20.0602 -12.1393 -3.6899 16.1024 10.8825 -26.9849 20.0602 -12.1393 -3.6899 -62.4917 32.4859 -160.8215 -3.5739 -14.3947 -52.7432 -25.6258 12.4606 -39.2266 26.9510 -3231.4221 -3261.3277 -1054.7292 -17.4294 -194.1683 116.4853 230.0901 -158.0088 399.5830 -645.2292 -749.2029 -839.3877 -3.5040 -75.3058 -7.9482 0 -1473.2839493 8.823E-9 4.656E-5 11.9717064,8.0908889,-20.0625953,14.9142521,-9.0252925,-2.7433847 C01 [X(C8H13N4O8P1)] -0.9387427 0.9263221 -1.7223032 @ -0.000061606 0.000010511 -0.000146334 -0.000020931 -0.000029197 -0.000010647 -0.000027306 0.000062804 -0.000044934 -0.000043507 0.000019723 -0.000032883 -0.000047924 0.000047522 0.000040228 0.000044132 0.000020231 -0.000028261 0.000061073 -0.000000542 0.000145912 -0.000011230 0.000001316 0.000023936 -0.000025319 0.000045128 -0.000047069 0.000077647 -0.000110016 0.000053422 -0.000039176 -0.000031258 0.000059624 -0.000078111 0.000011878 0.000021240 0.000014111 0.000035432 0.000003213 -0.000013246 -0.000183984 -0.000060743 -0.000032478 -0.000051056 0.000028721 -0.000052832 0.000022932 0.000017698 0.000002349 0.000085039 -0.000029214 0.000129572 0.000054557 0.000066218 -0.000002233 0.000008814 -0.000028855 0.000123458 -0.000003210 -0.000036811 -0.000077473 -0.000037232 -0.000018509 0.000024919 0.000013782 0.000006109 0.000017140 0.000014029 -0.000002183 0.000018774 0.000006275 -0.000004882 -0.000017716 -0.000001597 0.000007999 -0.000007908 -0.000003824 -0.000003048 -0.000009242 0.000004885 -0.000004277 0.000034281 0.000006760 0.000014944 0.000012293 0.000022455 0.000011159 0.000001001 0.000002892 0.000002467 -0.000014819 -0.000013332 -0.000011267 0.000012318 -0.000010956 0.000009467 0.000001237 -0.000015342 0.000001575 0.000008752 -0.000005419 -0.000004016 311.08136099999984 AuxInfo=1/0/N:18,19,16,14,15,21,20,17,13,12,11,10,3,4,9,6,7,8,5,2,1/E:(16,17)/CRV:2.3,6.3,7.3,10.2,11.2,15.1,18.1,21.4/rA:34P4OOOOOOO1O1NN2N2NCCCCCC3C3C3HHHHHHHHHHHHH/rB:;;;s1;s1;s1;s1;;;s10;;;s3;s4s14;s2s14;s2s10s15;s5s16;s10s12;s11s12;s9s13s20;s14;s15;s16;s17;s18;s18;s3;s4;s19;s6;s7;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000100252 EM64L-G09RevD.01 5-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C8H13N4O8P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 311.08136099999984 0 1 AuxInfo=1/0/N:18,19,16,14,15,21,20,17,13,12,11,10,3,4,9,6,7,8,5,2,1/E:(16,17)/CRV:2.3,6.3,7.3,10.2,11.2,15.1,18.1,21.4/rA:34P4OOOOOOO1O1NN2N2NCCCCCC3C3C3HHHHHHHHHHHHH/rB:;;;s1;s1;s1;s1;;;s10;;;s3;s4s14;s2s14;s2s10s15;s5s16;s10s12;s11s12;s9s13s20;s14;s15;s16;s17;s18;s18;s3;s4;s19;s6;s7;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29853.inp" -scrdir="/scratch/" chk=000100252-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 000100252 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 31 16 16 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000293 0.000089 0.115393 0.028137 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.059329e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2058.8172568738 244 568 244 84 84 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 311.08136099999984 AuxInfo=1/0/N:18,19,16,14,15,21,20,17,13,12,11,10,3,4,9,6,7,8,5,2,1/E:(16,17)/CRV:2.3,6.3,7.3,10.2,11.2,15.1,18.1,21.4/rA:34P4OOOOOOO1O1NN2N2NCCCCCC3C3C3HHHHHHHHHHHHH/rB:;;;s1;s1;s1;s1;;;s10;;;s3;s4s14;s2s14;s2s10s15;s5s16;s10s12;s11s12;s9s13s20;s14;s15;s16;s17;s18;s18;s3;s4;s19;s6;s7;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.653424 0.000000 5.855506 3.087939 0.000000 5.677664 3.607263 2.613054 0.000000 1.726677 3.241506 4.141773 4.289332 0.000000 1.730564 5.474854 6.418407 6.839359 2.604390 0.000000 1.681704 4.731460 6.714089 6.500155 2.790860 2.586972 0.000000 1.580805 5.636216 6.425939 5.724584 2.710415 2.848754 2.818565 0.000000 3.720988 5.556564 7.895326 6.931830 4.575494 5.054319 2.551719 4.011717 0.000000 4.641917 2.395576 4.523557 3.400666 3.766516 6.049747 4.523784 5.125021 4.241029 0.000000 3.583670 2.940178 5.230488 4.250818 3.164341 5.074141 3.246496 4.111397 2.925470 1.386332 0.000000 5.752348 4.483417 6.725337 5.199735 5.455274 7.313128 5.190757 5.976817 3.699935 2.237822 2.322858 0.000000 5.791533 6.444016 8.842763 7.399282 6.305640 7.276922 4.797672 5.826327 2.321432 4.493140 3.660353 2.791392 0.000000 4.385906 2.413654 1.476094 2.502359 2.678067 5.055270 5.277240 4.998798 6.552964 3.674276 4.070383 5.872509 7.695069 0.000000 4.424654 2.445081 2.404008 1.444942 2.962928 5.560181 5.160498 4.743955 5.834212 2.545608 3.152836 4.619829 6.613374 1.557620 0.000000 4.053786 1.497143 2.501924 3.700119 2.428578 4.551346 4.541735 5.097666 5.976145 3.457336 3.656440 5.606239 7.265039 1.544213 2.445552 0.000000 4.824880 1.451360 3.088926 2.500934 3.482390 5.988555 5.050307 5.428838 5.402517 1.479396 2.493498 3.679884 5.941871 2.449145 1.567210 2.410433 0.000000 2.784277 2.516459 3.835406 4.688248 1.476058 3.082059 3.257014 4.087071 5.145311 3.898530 3.515393 5.758299 6.830040 2.577412 3.290777 1.536198 3.358824 0.000000 5.795936 3.560205 5.595157 4.132499 5.098606 7.286679 5.494177 6.119974 4.578818 1.384048 2.272944 1.350143 4.095846 4.931261 3.661089 4.777569 2.582966 5.258399 0.000000 4.463722 4.120483 6.476536 5.194760 4.403358 6.015318 3.813990 4.769679 2.435977 2.136873 1.361322 1.397068 2.387570 5.383756 4.311587 4.990700 3.560072 4.809422 2.151147 0.000000 4.488052 5.318725 7.712466 6.482890 4.967190 5.974947 3.516894 4.686135 1.279094 3.578705 2.497697 2.529110 1.364381 6.491848 5.537886 6.010153 4.934466 5.487916 3.584581 1.485120 0.000000 4.023494 3.356840 2.145658 3.016953 2.425762 4.530037 5.209057 4.494217 6.724326 4.418728 4.561360 6.516685 8.067769 1.102471 2.210186 2.214879 3.385332 2.678303 5.706250 5.873805 6.822600 0.000000 3.647274 3.043296 3.326584 2.075465 2.462525 4.964452 4.491828 3.742736 5.113898 2.590347 2.755884 4.390004 6.016886 2.188302 1.099402 2.925855 2.204162 3.257732 3.709979 3.865147 4.915219 2.397853 0.000000 4.906806 2.073870 2.605324 4.432738 3.341012 5.100740 5.330213 6.049756 6.890778 4.359915 4.640588 6.490669 8.194547 2.205033 3.358542 1.104210 3.219009 2.168554 5.604473 5.937729 6.950565 2.814596 3.970857 0.000000 5.927070 2.100149 3.211153 2.537500 4.555121 7.074786 6.118989 6.472564 6.273737 2.075631 3.359382 3.950369 6.503133 3.069173 2.205990 3.178093 1.105335 4.342181 2.652107 4.194164 5.649891 4.090743 3.029946 3.751618 0.000000 3.157766 3.417447 4.195104 5.448280 2.106464 2.827680 3.770556 4.492809 5.960162 4.997898 4.597854 6.855837 7.796937 3.102821 4.135866 2.187933 4.357915 1.106326 6.359836 5.868933 6.441267 2.944790 4.125090 2.372527 5.279816 0.000000 2.922613 2.566535 4.656334 5.330291 2.133279 3.271929 2.773594 4.372184 4.549328 3.769584 3.212944 5.367782 6.245141 3.457288 3.893462 2.175244 3.544293 1.105361 5.025954 4.366529 4.924586 3.721998 3.827142 2.691975 4.515775 1.808793 0.000000 6.202232 3.835613 0.986667 3.434787 4.509424 6.528955 7.174181 6.793331 8.583911 5.440162 6.041638 7.657690 9.678626 2.044891 3.252325 2.966138 4.021052 4.144996 6.556973 7.329038 8.502407 2.309124 4.049403 2.818213 4.183447 4.250157 5.056786 0.000000 6.253699 3.730857 1.972449 0.999911 4.719369 7.236064 7.111227 6.427600 7.735389 4.054877 4.978324 5.975286 8.266634 2.431711 1.968449 3.700258 2.885923 4.892884 4.811341 5.995898 7.318070 3.011479 2.827946 4.209029 2.730021 5.529504 5.606083 2.737227 0.000000 6.768136 3.980356 5.698098 4.177709 5.918066 8.226744 6.541797 7.067421 5.648075 2.184317 3.308891 2.176579 4.962090 5.303619 4.021531 5.272473 2.927852 5.990618 1.086147 3.214257 4.606829 6.168072 4.282734 5.993267 2.558200 7.069046 5.826675 6.682229 4.742115 0.000000 2.308802 6.192213 7.359979 7.739226 3.478328 0.990343 2.643880 3.310882 5.051729 6.668321 5.576520 7.721369 7.353426 5.990673 6.435864 5.374599 6.747033 3.856926 7.835608 6.369244 6.112583 5.509642 5.808000 5.886162 7.840561 3.595513 3.821620 7.481568 8.169163 8.821133 0.000000 2.378595 4.881800 7.061320 6.505102 3.364870 3.580608 1.046656 3.092689 1.507683 4.175000 2.802580 4.424980 3.760925 5.647503 5.244725 4.979498 4.990019 3.906007 4.935197 3.031748 2.509670 5.695288 4.532712 5.847316 6.000891 4.596457 3.354184 7.633354 7.210231 6.014328 3.619147 0.000000 6.470740 6.513200 8.864398 7.272277 6.771401 8.015657 5.578468 6.483259 3.224107 4.393366 3.860915 2.346104 1.022631 7.836477 6.636444 7.481682 5.872641 7.248878 3.694632 2.501176 2.063347 8.305636 6.142335 8.399333 6.272156 8.273685 6.701929 9.752778 8.131927 4.403940 8.173298 4.570729 0.000000 6.204723 7.327835 9.740605 8.325095 6.939714 7.601033 5.117069 6.174707 2.568621 5.465330 4.533113 3.807822 1.018947 8.538714 7.509535 8.073174 6.893742 7.501960 5.114315 3.335395 2.067685 8.842050 6.849154 8.995939 7.495974 8.407869 6.878185 10.548052 9.205228 5.974771 7.554988 4.075654 1.780518 0.000000 C8H13N4O8P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 311.08136099999984 AuxInfo=1/0/N:18,19,16,14,15,21,20,17,13,12,11,10,3,4,9,6,7,8,5,2,1/E:(16,17)/CRV:2.3,6.3,7.3,10.2,11.2,15.1,18.1,21.4/rA:34P4OOOOOOO1O1NN2N2NCCCCCC3C3C3HHHHHHHHHHHHH/rB:;;;s1;s1;s1;s1;;;s10;;;s3;s4s14;s2s14;s2s10s15;s5s16;s10s12;s11s12;s9s13s20;s14;s15;s16;s17;s18;s18;s3;s4;s19;s6;s7;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3279620 0.2630857 0.1684447 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= 12246 NPrTT= 62607 LenC2= 10712 LenP2D= 33942. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 2.32D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 235 235 235 235 236 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1472.68596553300 -1471.88844101836 0.797524514638 -1472.80642794948 -0.917986931123 -1473.14556696412 -0.339139014638 -1473.23747298030 -0.091906016181 -1473.27802407734 -0.040551097038 -1473.28308616821 -0.005062090877 -1473.28380166412 -0.000715495901 -1473.28397755036 -0.000175886245 -1473.28399513923 -0.000017588872 -1473.28404335927 -0.000048220032 -1473.28403293567 0.000010423597 -1473.28404474486 -0.000011809191 -1473.28404490426 -0.000000159403 -1473.28404502883 -0.000000124569 -1473.28404504094 -0.000000012109 -1473.28404504210 -0.000000001161 -1473.28404504216 -0.000000000063 -1473.28404504217 -0.000000000001 -1473.28404504 19 1.467480166637e+03 -7.585572741928e+03 2.585991273375e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274489. IVT= 200554 IEndB= 200554 NGot= 939524096 MDV= 492602548 LenX= 492602548 LenY= 492542571 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523508 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454084165. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.34D-14 1.00D-09 XBig12= 2.79D+02 7.15D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 1.30D+02 2.77D+00. 102 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 6.51D-01 9.05D-02. 102 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 6.47D-04 2.01D-03. 93 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 1.37D-07 2.93D-05. 16 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 1.31D-11 2.92D-07. 3 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 2.57D-15 8.05D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 520 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.176 -3.577 172.117 7.283 -7.854 111.015 327.547 -9.904 307.629 18.710 -22.062 217.255 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3081.200S Thu Oct 5 01:56:13 2017 -76.50972 -18.80226 -18.79368 -18.78836 -18.78172 -18.77745 -18.76944 -18.76342 -18.73278 -14.11773 -14.06870 -14.05286 -14.03892 -10.05024 -10.01893 -10.00157 -9.99059 -9.98490 -9.98019 -9.97404 -9.96381 -6.47774 -4.69438 -4.69400 -4.69344 -1.03661 -0.98878 -0.98590 -0.97468 -0.96290 -0.93853 -0.92689 -0.90799 -0.87489 -0.86615 -0.85576 -0.80875 -0.73365 -0.71412 -0.66514 -0.63813 -0.60162 -0.57923 -0.57398 -0.56196 -0.54818 -0.53231 -0.51586 -0.50240 -0.49378 -0.48327 -0.46331 -0.45984 -0.45196 -0.44670 -0.43199 -0.42292 -0.41846 -0.40492 -0.40084 -0.38966 -0.38270 -0.37144 -0.36134 -0.34148 -0.32529 -0.31935 -0.31201 -0.31138 -0.29989 -0.29923 -0.28914 -0.27559 -0.27410 -0.27340 -0.26571 -0.26445 -0.26250 -0.25571 -0.24794 -0.23866 -0.23138 -0.23002 -0.22451 -0.10258 -0.06495 -0.04113 -0.00542 0.02199 0.02347 0.03339 0.04115 0.04771 0.05517 0.06444 0.06992 0.07950 0.08886 0.08996 0.09394 0.09849 0.10891 0.11405 0.11590 0.13109 0.13165 0.13613 0.14441 0.14764 0.16273 0.17286 0.18572 0.19801 0.20121 0.20407 0.21517 0.22825 0.23807 0.24205 0.25405 0.25981 0.27279 0.27728 0.29477 0.30806 0.31027 0.32066 0.32377 0.33209 0.34067 0.34738 0.35406 0.36462 0.36985 0.38767 0.39350 0.40390 0.40831 0.41300 0.41720 0.42634 0.43053 0.43352 0.45048 0.46202 0.46533 0.47160 0.48716 0.49064 0.50575 0.51523 0.53510 0.54534 0.57923 0.58294 0.59056 0.60153 0.61683 0.62243 0.62969 0.64719 0.65131 0.67006 0.68104 0.70159 0.71576 0.71962 0.73636 0.74661 0.77139 0.77680 0.78173 0.80710 0.81145 0.81673 0.83435 0.84181 0.84687 0.86124 0.86910 0.87722 0.88247 0.89813 0.92162 0.93358 0.93886 0.95296 0.96337 0.98283 0.98869 1.00709 1.01411 1.04159 1.04441 1.04761 1.07970 1.09473 1.09717 1.12068 1.12787 1.14382 1.17435 1.19491 1.22705 1.26502 1.30847 1.32333 1.35892 1.38059 1.46279 1.49423 1.51440 1.57088 1.58767 1.66412 1.70838 1.76228 1.78827 1.83513 4.63911 4.64463 4.71208 6.20799 22.31066 22.39317 22.44127 22.49525 22.54359 22.56398 22.60289 22.62744 31.39070 31.41595 31.47748 31.52728 41.41212 41.46467 41.48301 41.49835 41.52790 41.53424 41.53977 41.58332 166.55129 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 P O O O O O O O O N N N N C C C C C C C C H H H H H H H H H H H H H 1.407923 -0.239168 -0.492824 -0.446981 -0.561229 -0.690553 -0.731269 -0.596869 -0.333137 -0.100216 -0.012419 -0.150749 -0.594897 -0.186354 -0.140755 -0.075940 -0.055001 -0.254013 -0.162565 -0.016146 0.281461 0.280268 0.326719 0.252504 0.230332 0.233344 0.260113 0.367400 0.370461 0.284730 0.392692 0.432959 0.370014 0.350164 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 P O O O O O O O O N N N N C C C C C C C C 1.407923 -0.239168 -0.125424 -0.076520 -0.561229 -0.297861 -0.298309 -0.596869 -0.333137 -0.100216 -0.012419 -0.150749 0.125281 0.093914 0.185964 0.176563 0.175331 0.239444 0.122165 -0.016146 0.281461 0.00000 -6.29044952e-01 -1.52373390e+00 -1.40965409e+00 1.99176410e+02 -3.57720337e+00 1.72116916e+02 7.28337803e+00 -7.85409522e+00 1.11014762e+02 -6.5967 0.0014 0.0015 0.0020 5.9840 8.3664 22.6321 50.5923 57.8556 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.4758 50.5543 57.8468 72.3020 76.5728 89.6228 103.5758 122.9388 129.0575 147.8011 171.4599 184.9288 217.6961 222.8347 231.5070 253.7756 261.1608 280.3191 307.0276 337.1997 349.1891 362.8615 368.7145 382.0415 396.9157 420.3067 434.1741 512.7696 526.1334 557.4679 575.5702 588.8081 640.5909 652.0498 661.7801 668.3257 681.1943 691.6282 703.7678 752.5740 774.3166 795.3473 817.9723 831.5171 833.6786 856.8877 921.1573 951.7167 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