Gaussian 09 GINC-KIMIK2080 CBGUSER 000096241 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 180.07129999999995 0 1 AuxInfo=1/0/N:13,12,9,8,10,7,11,6,3,4,5,2,1/rA:27OOOOOOCCCCCCCHHHHHHHHHHHHHH/rB:;;;;;s2;s3s7;s1s8;s4s7;s1s5s10;s6s9;s2;s7;s8;s9;s10;s11;s12;s12;s3;s4;s5;s13;s13;s13;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29398.inp" -scrdir="/scratch/" chk=000096241.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000096241 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 16 16 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 12 12 13 13 13 9 11 7 13 8 21 10 22 11 23 12 27 8 10 14 9 15 12 16 11 17 18 19 20 24 25 26 1.4286 1.4257 1.4284 1.4186 1.4252 0.9723 1.4273 0.9725 1.4273 0.9717 1.416 0.9725 1.5288 1.5286 1.0987 1.5305 1.0969 1.5254 1.0986 1.5288 1.097 1.096 1.0951 1.0937 1.0934 1.0948 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 7 8 10 11 12 2 2 2 8 8 10 3 3 3 7 7 9 1 1 1 8 8 12 4 4 4 7 7 11 1 1 1 5 5 10 6 6 6 9 9 19 2 2 2 24 24 25 1 2 3 4 5 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 13 13 13 11 13 21 22 23 27 8 10 14 10 14 14 7 9 15 9 15 15 8 12 16 12 16 16 7 11 17 11 17 17 5 10 18 10 18 18 9 19 20 19 20 20 24 25 26 25 26 26 112.554 111.2673 108.0198 108.0403 108.5678 107.6128 108.0151 109.4481 107.5493 111.2218 109.5688 110.9222 109.3071 109.3023 107.3961 110.7831 109.3835 110.5967 109.9516 107.5498 108.4615 111.7271 111.0335 107.9895 109.3906 108.25 107.0072 111.3319 109.9403 110.7998 109.735 110.5228 109.7069 107.9333 106.7946 112.0467 108.5678 107.765 108.3568 111.4836 111.7323 108.8081 111.4203 112.8131 106.7923 113.0618 105.659 106.4959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 9 9 9 13 13 13 7 7 7 21 21 21 22 22 22 23 23 23 27 27 27 2 2 2 10 10 10 14 14 14 2 2 2 8 8 8 14 14 14 3 3 3 7 7 7 15 15 15 1 1 1 8 8 8 16 16 16 4 4 4 7 7 7 17 17 17 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 9 9 9 11 11 11 7 7 7 13 13 13 8 8 8 10 10 10 11 11 11 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 8 12 16 5 10 18 8 10 14 24 25 26 7 9 15 7 11 17 1 10 18 9 19 20 3 9 15 3 9 15 3 9 15 4 11 17 4 11 17 4 11 17 1 12 16 1 12 16 1 12 16 6 19 20 6 19 20 6 19 20 1 5 18 1 5 18 1 5 18 63.2008 -174.9387 -58.3825 178.9106 -62.1698 61.8735 -179.9996 -58.7676 61.8203 84.7521 -43.6748 -160.3351 -62.2398 59.1643 179.1867 62.9459 -58.5295 -177.9932 82.4182 -38.0843 -158.7339 -58.404 62.4808 -179.9381 -69.8138 169.6829 47.5143 170.0623 49.559 -72.6095 47.0654 -73.438 164.3935 72.5526 -167.8523 -44.6763 -168.1756 -48.5805 74.5955 -45.9589 73.6361 -163.1879 -176.3918 64.2689 -56.357 -55.8856 -175.2249 64.1492 65.5714 -53.7678 -174.3937 58.7842 -59.7777 178.2261 179.5333 60.9713 -61.0248 -58.0809 -176.6428 61.3611 174.1522 -65.8403 51.4642 53.882 173.8895 -68.806 -68.8012 51.2063 168.5108 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 162 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 28756 LenC2= 5360 LenP2D= 18426. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.77D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00345 0.00411 0.00438 0.00482 0.00690 0.00796 0.00983 0.01177 0.01392 0.01502 0.02823 0.03301 0.04246 0.04555 0.05073 0.05135 0.05298 0.05707 0.05778 0.06025 0.06083 0.06388 0.06757 0.07107 0.07400 0.08319 0.09192 0.09708 0.10555 0.11610 0.11720 0.12222 0.13837 0.14558 0.15413 0.15830 0.16113 0.16176 0.16436 0.17112 0.17314 0.17680 0.18100 0.19565 0.19770 0.21029 0.22275 0.27481 0.28217 0.28353 0.28936 0.30200 0.31139 0.33310 0.33650 0.33937 0.34053 0.34116 0.34204 0.34296 0.34410 0.34458 0.34850 0.37423 0.38423 0.40139 0.42017 0.42613 0.43782 0.46488 0.49322 0.52731 0.52978 0.53125 0.56310 RFO step: Lambda=-1.14630215D-07. 1 2 0.00046185 0.00000031 0.00000029 0.00000016 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 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 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 2.82152 2.76587 2.77226 2.78629 2.76007 1.87858 2.76882 1.87767 2.72641 1.87687 2.76423 1.87593 2.91893 2.90342 2.10504 2.90542 2.10239 2.89011 2.09869 2.93471 2.10349 2.09445 2.10030 2.07909 2.08394 2.09622 2.08127 1.95131 2.00231 1.85138 1.87691 1.89348 1.87091 1.81579 1.99238 1.91654 1.92597 1.91032 1.90068 1.92408 1.87834 1.93161 1.93930 1.88143 1.90953 1.89776 1.83707 1.90141 1.99041 1.92018 1.91367 1.90039 1.90306 1.93828 1.92226 1.90796 1.89197 1.88836 1.92830 1.94714 1.93429 1.83653 1.92708 1.93613 1.94338 1.85891 1.90676 1.91185 1.90603 1.93580 1.93124 1.84071 1.90647 1.93372 1.91532 1.07453 -3.06931 -1.01821 3.08979 -1.07306 1.07768 2.76645 -1.41657 0.72335 1.12751 -0.99118 -3.06123 0.86633 2.98392 -1.21351 2.97571 0.87792 -1.20575 0.81424 -1.30240 2.89758 -0.90979 1.21781 -2.98909 -1.10371 3.09859 1.00642 3.03513 0.95425 -1.13793 0.94371 -1.13717 3.05384 1.23448 -2.96281 -0.88583 -3.01129 -0.92540 1.15158 -0.91407 1.17183 -3.03438 -3.11148 1.12792 -1.03044 -1.00343 -3.04721 1.07761 1.07195 -0.97183 -3.13019 1.06331 -1.08555 3.11049 -3.14134 0.99299 -1.09416 -0.97947 -3.12832 1.06772 3.07079 -1.11946 0.90845 0.98652 3.07945 -1.17581 -1.10019 0.99274 3.02065 -0.00002 0.00006 0.00007 -0.00012 0.00001 -0.00006 -0.00004 -0.00005 -0.00006 0.00000 -0.00001 0.00000 -0.00003 -0.00002 -0.00003 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00003 0.00003 -0.00001 0.00002 -0.00004 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00004 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00003 -0.00003 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00006 0.00001 0.00014 -0.00012 0.00003 0.00001 -0.00012 -0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00010 0.00000 0.00007 0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00002 0.00000 0.00001 0.00009 -0.00003 0.00003 0.00005 0.00013 0.00017 -0.00001 -0.00003 0.00008 -0.00009 -0.00015 0.00005 0.00001 0.00009 0.00008 -0.00006 -0.00004 -0.00012 0.00012 0.00002 0.00004 -0.00008 -0.00005 -0.00004 0.00012 0.00000 -0.00007 0.00008 -0.00003 0.00009 -0.00008 0.00002 0.00005 -0.00013 -0.00015 0.00017 0.00001 0.00006 -0.00001 -0.00004 0.00003 0.00005 -0.00001 -0.00002 0.00010 0.00007 -0.00010 -0.00032 0.00016 0.00009 0.00011 0.00004 -0.00003 -0.00010 0.00006 -0.00006 0.00003 0.00010 0.00004 0.00108 0.00136 0.00127 0.00055 0.00041 0.00037 -0.00002 -0.00014 -0.00019 -0.00032 -0.00029 -0.00046 0.00019 0.00022 0.00020 -0.00013 -0.00003 -0.00005 -0.00010 0.00000 -0.00002 -0.00025 -0.00015 -0.00018 -0.00024 -0.00014 -0.00011 -0.00016 -0.00005 -0.00003 -0.00005 0.00005 0.00008 -0.00003 0.00006 0.00000 -0.00004 0.00005 -0.00001 0.00004 0.00014 0.00007 -0.00009 -0.00008 -0.00007 -0.00012 -0.00010 -0.00010 0.00001 0.00003 0.00003 -0.00006 0.00002 0.00017 -0.00007 0.00001 0.00016 -0.00004 0.00004 0.00019 -0.00006 0.00012 0.00018 -0.00022 0.00002 -0.00008 -0.00014 -0.00006 -0.00010 0.00002 -0.00004 0.00000 -0.00013 -0.00005 -0.00011 0.00001 -0.00004 0.00007 -0.00001 -0.00005 0.00006 0.00001 -0.00002 0.00001 0.00003 -0.00001 0.00004 0.00009 0.00003 -0.00002 0.00019 0.00018 -0.00011 0.00009 -0.00029 -0.00005 0.00021 0.00002 0.00004 -0.00001 -0.00009 0.00002 0.00008 0.00001 -0.00001 -0.00001 0.00007 0.00001 0.00006 -0.00013 0.00001 -0.00005 0.00017 0.00013 0.00003 -0.00014 -0.00013 -0.00017 -0.00006 0.00016 -0.00012 0.00010 0.00008 0.00002 -0.00001 -0.00003 -0.00003 0.00004 0.00001 0.00004 0.00008 0.00030 -0.00007 -0.00016 -0.00018 -0.00002 0.00008 0.00013 0.00023 -0.00005 0.00012 -0.00078 -0.00062 -0.00082 0.00063 0.00064 0.00063 0.00089 0.00093 0.00087 0.00084 0.00073 0.00071 0.00055 0.00080 0.00071 0.00045 0.00042 0.00041 -0.00058 -0.00051 -0.00055 -0.00040 -0.00032 -0.00037 -0.00059 -0.00052 -0.00056 -0.00002 0.00017 -0.00006 0.00005 0.00024 0.00001 0.00023 0.00042 0.00019 0.00030 0.00019 0.00023 0.00028 0.00016 0.00021 0.00034 0.00022 0.00027 -0.00023 -0.00021 -0.00023 -0.00017 -0.00015 -0.00017 -0.00028 -0.00027 -0.00029 -0.00011 -0.00043 -0.00033 -0.00017 -0.00049 -0.00038 0.00007 -0.00025 -0.00015 0.00000 0.00014 0.00031 -0.00035 0.00004 -0.00007 -0.00026 -0.00009 -0.00012 0.00001 -0.00004 0.00001 -0.00023 -0.00005 -0.00004 0.00001 -0.00003 0.00005 -0.00001 -0.00006 0.00004 0.00002 0.00000 0.00001 0.00004 0.00008 0.00001 0.00012 0.00008 0.00011 0.00036 0.00017 -0.00014 0.00017 -0.00039 -0.00020 0.00026 0.00003 0.00013 0.00007 -0.00016 -0.00002 -0.00003 0.00013 0.00001 0.00003 -0.00001 -0.00004 0.00002 0.00000 0.00000 -0.00013 0.00024 0.00010 0.00012 -0.00022 -0.00012 -0.00012 -0.00019 0.00001 0.00005 0.00012 0.00015 0.00001 -0.00004 0.00000 0.00002 0.00003 -0.00001 0.00013 0.00015 0.00020 -0.00038 0.00000 -0.00009 0.00009 0.00012 0.00010 0.00013 0.00000 0.00006 -0.00074 -0.00052 -0.00077 0.00171 0.00200 0.00190 0.00144 0.00135 0.00125 0.00081 0.00060 0.00052 0.00024 0.00051 0.00025 0.00064 0.00064 0.00060 -0.00071 -0.00054 -0.00061 -0.00049 -0.00032 -0.00039 -0.00084 -0.00067 -0.00074 -0.00026 0.00004 -0.00017 -0.00010 0.00019 -0.00001 0.00017 0.00047 0.00026 0.00026 0.00025 0.00023 0.00023 0.00022 0.00020 0.00038 0.00036 0.00034 -0.00032 -0.00029 -0.00031 -0.00029 -0.00025 -0.00027 -0.00028 -0.00024 -0.00026 -0.00017 -0.00041 -0.00015 -0.00024 -0.00048 -0.00022 0.00003 -0.00022 0.00004 2.82152 2.76600 2.77257 2.78594 2.76011 1.87851 2.76855 1.87758 2.72629 1.87689 2.76419 1.87594 2.91870 2.90337 2.10500 2.90544 2.10236 2.89015 2.09868 2.93466 2.10353 2.09447 2.10030 2.07909 2.08399 2.09630 2.08128 1.95143 2.00239 1.85149 1.87727 1.89365 1.87077 1.81597 1.99200 1.91634 1.92624 1.91035 1.90082 1.92415 1.87818 1.93158 1.93926 1.88156 1.90954 1.89779 1.83706 1.90138 1.99043 1.92018 1.91368 1.90026 1.90331 1.93838 1.92238 1.90774 1.89186 1.88824 1.92812 1.94715 1.93433 1.83664 1.92722 1.93614 1.94334 1.85890 1.90678 1.91188 1.90602 1.93593 1.93140 1.84091 1.90609 1.93373 1.91523 1.07462 -3.06919 -1.01811 3.08992 -1.07306 1.07774 2.76571 -1.41709 0.72258 1.12921 -0.98918 -3.05933 0.86778 2.98527 -1.21226 2.97653 0.87851 -1.20522 0.81447 -1.30189 2.89783 -0.90915 1.21845 -2.98848 -1.10442 3.09806 1.00581 3.03464 0.95393 -1.13832 0.94287 -1.13784 3.05310 1.23422 -2.96277 -0.88600 -3.01139 -0.92521 1.15157 -0.91389 1.17230 -3.03412 -3.11122 1.12817 -1.03021 -1.00320 -3.04700 1.07781 1.07233 -0.97147 -3.12985 1.06298 -1.08584 3.11019 3.14155 0.99273 -1.09443 -0.97974 -3.12856 1.06746 3.07062 -1.11988 0.90830 0.98628 3.07897 -1.17604 -1.10017 0.99252 3.02070 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000118 0.000019 0.002390 0.000462 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.013060e-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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 12 12 13 13 13 9 11 7 13 8 21 10 22 11 23 12 27 8 10 14 9 15 12 16 11 17 18 19 20 24 25 26 1.4931 1.4636 1.467 1.4744 1.4606 0.9941 1.4652 0.9936 1.4428 0.9932 1.4628 0.9927 1.5446 1.5364 1.1139 1.5375 1.1125 1.5294 1.1106 1.553 1.1131 1.1083 1.1114 1.1002 1.1028 1.1093 1.1014 -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|-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 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 9 7 8 10 11 12 2 2 2 8 8 10 3 3 3 7 7 9 1 1 1 8 8 12 4 4 4 7 7 11 1 1 1 5 5 10 6 6 6 9 9 19 2 2 2 24 24 25 1 2 3 4 5 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 13 13 13 11 13 21 22 23 27 8 10 14 10 14 14 7 9 15 9 15 15 8 12 16 12 16 16 7 11 17 11 17 17 5 10 18 10 18 18 9 19 20 19 20 20 24 25 26 25 26 26 111.8018 114.7241 106.0761 107.5388 108.4884 107.195 104.0373 114.1552 109.8096 110.35 109.4532 108.901 110.2416 107.6208 110.6728 111.1135 107.7982 109.4082 108.7337 105.2565 108.943 114.0419 110.0184 109.6455 108.8843 109.0374 111.0555 110.1373 109.3181 108.4021 108.1952 110.4836 111.5628 110.8264 105.2252 110.4134 110.9323 111.3474 106.5075 109.2496 109.5409 109.2073 110.9129 110.6521 105.4648 109.2329 110.7942 109.7395 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 9 9 9 13 13 13 7 7 7 21 21 21 22 22 22 23 23 23 27 27 27 2 2 2 10 10 10 14 14 14 2 2 2 8 8 8 14 14 14 3 3 3 7 7 7 15 15 15 1 1 1 8 8 8 16 16 16 4 4 4 7 7 7 17 17 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 9 9 9 11 11 11 7 7 7 13 13 13 8 8 8 10 10 10 11 11 11 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 8 12 16 5 10 18 8 10 14 24 25 26 7 9 15 7 11 17 1 10 18 9 19 20 3 9 15 3 9 15 3 9 15 4 11 17 4 11 17 4 11 17 1 12 16 1 12 16 1 12 16 6 19 20 6 19 20 6 19 20 1 5 18 1 5 18 1 5 61.566 -175.8585 -58.3393 177.0319 -61.4817 61.7464 158.5061 -81.1635 41.445 64.6014 -56.7902 -175.3957 49.6372 170.9662 -69.5291 170.4958 50.301 -69.0842 46.6524 -74.6222 166.019 -52.1272 69.7756 -171.2622 -63.238 177.5364 57.6635 173.8999 54.6743 -65.1985 54.0706 -65.155 174.9721 70.7307 -169.7565 -50.7545 -172.5341 -53.0212 65.9808 -52.3721 67.1408 -173.8572 -178.2748 64.625 -59.0401 -57.4924 -174.5925 61.7424 61.4184 -55.6817 -179.3469 60.9231 -62.1973 178.2181 180.0144 56.894 -62.6906 -56.1193 -179.2396 61.1758 175.9434 -64.1405 52.0506 56.5236 176.4397 -67.3692 -63.0365 56.8796 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.07129999999995 AuxInfo=1/0/N:13,12,9,8,10,7,11,6,3,4,5,2,1/rA:27OOOOOOCCCCCCCHHHHHHHHHHHHHH/rB:;;;;;s2;s3s7;s1s8;s4s7;s1s5s10;s6s9;s2;s7;s8;s9;s10;s11;s12;s12;s3;s4;s5;s13;s13;s13;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.106974 0.000000 3.662477 2.890668 0.000000 3.653703 2.946280 4.795843 0.000000 2.333218 4.786819 5.517099 2.829851 0.000000 2.748797 6.090955 4.231576 6.255923 4.821716 0.000000 2.872170 1.428422 2.410281 2.413055 3.753529 4.905351 0.000000 2.423963 2.393424 1.425231 3.759350 4.178853 3.755808 1.528831 0.000000 1.428604 3.746470 2.411613 4.132384 3.622112 2.389020 2.518010 1.530522 0.000000 2.428547 2.414788 3.759728 1.427329 2.391232 5.039166 1.528649 2.523097 2.885265 0.000000 1.425670 3.761346 4.152920 2.396052 1.427291 4.037721 2.524698 2.886802 2.373990 1.528764 0.000000 2.383686 4.909051 2.957746 5.608453 4.709585 1.415981 3.878814 2.529399 1.525400 4.290320 3.687113 0.000000 5.002276 1.418560 4.174782 2.603968 5.084815 7.239590 2.350035 3.679843 4.859391 2.803782 4.279387 6.163152 0.000000 3.394975 2.047953 2.567432 2.584639 4.189642 5.178300 1.098747 2.160979 2.868454 2.177976 2.897207 4.274377 2.590236 0.000000 2.737823 2.543181 2.041864 4.190039 4.425189 4.046469 2.157218 1.096880 2.174122 2.864227 3.354970 2.738250 3.898616 3.052455 0.000000 2.059576 4.148770 2.659516 4.243040 3.909673 2.602372 2.811397 2.180922 1.098608 3.256893 2.603592 2.137502 5.110022 2.728416 3.088797 0.000000 2.773357 2.561038 4.201374 2.038797 2.590354 5.399266 2.164264 2.889046 3.392494 1.097020 2.175235 4.584633 2.970921 3.067690 2.802967 4.021103 0.000000 2.070655 4.211105 4.348894 2.617665 2.035294 4.171242 2.871388 3.322847 2.648097 2.190036 1.096019 3.998072 4.608630 2.819447 4.044629 2.397825 3.090820 0.000000 2.655738 5.021546 3.381846 5.887480 4.865074 2.037265 4.189255 2.805178 2.179360 4.484553 4.021995 1.095086 6.321319 4.811412 2.564959 3.064260 4.513403 4.577049 0.000000 3.350960 5.150303 2.672752 6.237153 5.676033 2.043686 4.243240 2.808718 2.181402 4.966221 4.531723 1.093708 6.458737 4.496640 3.089726 2.501555 5.323383 4.718801 1.779800 0.000000 3.854759 3.261232 0.972346 4.791046 5.613618 4.322846 2.583328 1.958094 2.560045 3.931173 4.193032 3.252422 4.351876 2.321269 2.846899 2.383394 4.587180 4.137793 3.922605 2.907636 0.000000 3.824198 3.327273 4.796099 0.972509 3.138230 6.224231 2.592516 3.924757 4.148981 1.960302 2.536372 5.669339 2.986694 2.350765 4.572264 4.003000 2.845065 2.331914 6.118917 6.222435 4.594275 0.000000 2.691297 4.637598 5.688683 2.883976 0.971700 5.268435 3.838093 4.285353 3.978747 2.393256 1.965860 5.000203 4.908334 4.471500 4.307416 4.470320 2.164024 2.822627 4.957422 5.981846 5.929470 3.459849 0.000000 5.049017 2.083455 4.915652 2.325780 4.720052 7.517029 2.831442 4.155815 5.202359 2.703584 4.206804 6.512912 1.093412 3.273015 4.215952 5.558001 2.581436 4.677748 6.561795 6.960307 5.169312 2.986180 4.387675 0.000000 5.168384 2.101217 4.368495 2.454782 5.147661 7.352478 2.534201 3.982861 4.981381 2.992635 4.291532 6.384407 1.094770 2.306471 4.461857 4.995634 3.487558 4.357468 6.714930 6.645058 4.299073 2.481369 5.154731 1.825346 0.000000 5.981423 2.027310 4.658352 3.667410 6.152993 8.093074 3.252273 4.403479 5.723001 3.864442 5.348321 6.928922 1.095374 3.443925 4.513678 5.992166 3.913038 5.681943 7.035953 7.115870 4.880119 4.021048 5.919874 1.744115 1.754815 0.000000 2.334295 6.137746 4.702782 5.939109 4.139813 0.972495 4.918928 3.945340 2.523472 4.754155 3.597313 1.945272 7.197496 5.277591 4.162542 2.846997 5.040084 3.825670 2.287553 2.843027 4.834127 5.971862 4.578978 7.338294 7.332035 8.114688 0.000000 1.0909432 0.6199565 0.4165899 -18.75282 -10.02213 -9.97705 -9.97089 -9.96830 -9.96814 -9.94550 -9.92943 -1.01833 -0.98600 -0.97479 -0.95678 -0.95460 -0.93995 -0.74283 -0.72287 -0.65487 -0.62021 -0.61517 -0.57647 -0.57038 -0.51669 -0.50007 -0.48542 -0.47262 -0.46623 -0.45951 -0.44470 -0.42435 -0.40638 -0.39313 -0.38506 -0.37677 -0.36697 -0.35628 -0.33922 -0.31460 -0.30686 -0.29493 -0.28921 -0.27929 -0.26455 -0.26110 -0.23952 -0.22991 -0.21837 -0.20630 0.01252 0.01825 0.03514 0.04616 0.05100 0.07048 0.07866 0.09510 0.10870 0.11761 0.11855 0.12494 0.13815 0.14836 0.15594 0.16593 0.17893 0.17989 0.18805 0.19465 0.20018 0.21049 0.21245 0.22284 0.23941 0.25127 0.26592 0.27686 0.29813 0.30285 0.31916 0.32830 0.34219 0.35139 0.36185 0.36411 0.37618 0.39596 0.40058 0.40833 0.43039 0.44682 0.45671 0.47484 0.48367 0.52003 0.53376 0.55358 0.62465 0.63369 0.65406 0.66906 0.67231 0.72223 0.76123 0.78295 0.79647 0.82249 0.83702 0.84363 0.85657 0.86045 0.87074 0.87928 0.89684 0.91501 0.92255 0.95449 0.96601 0.98440 1.00083 1.03472 1.04240 1.05585 1.06888 1.08861 1.09125 1.12358 1.13127 1.15084 1.18733 1.18813 1.23646 1.29797 1.30501 1.40691 1.45194 1.57071 1.65744 1.67889 1.77642 1.81811 1.88492 22.38825 22.50774 22.53207 22.55389 22.60243 22.62474 22.64920 41.44704 41.48186 41.50580 41.54590 41.55950 41.58924 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 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6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|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 1.13229 0.85941 0.93839 0.89502 1.13452 1.05493 1.26732 0.31946 0.22460 0.41058 1.13230 0.85941 0.94169 0.90033 0.95764 1.23094 1.26070 0.11818 0.39903 0.40825 1.13229 0.85948 0.94512 0.91031 1.35657 1.08777 1.02025 0.51721 0.35484 0.20684 1.13228 0.85949 0.94433 0.90333 1.14222 1.31653 1.01082 0.38411 0.48583 0.20419 1.13231 0.85946 0.95048 0.88130 1.30209 1.07616 1.08277 0.47443 0.34457 0.26709 1.13226 0.85957 0.94246 0.88745 1.18107 1.00368 1.29010 0.43028 0.20525 0.49141 1.17437 0.81392 0.74077 0.53083 0.83676 0.85982 0.88876 0.06597 0.10370 0.14897 1.17434 0.81396 0.74019 0.54836 0.89234 0.75554 0.94004 0.06005 0.03975 0.23072 1.17437 0.81396 0.74778 0.51464 0.92667 0.74106 0.92029 0.05418 0.04535 0.14872 1.17435 0.81400 0.74382 0.52913 0.78853 0.88801 0.91514 0.03328 0.13433 0.22121 1.17447 0.81393 0.75812 0.51151 0.81008 0.77133 0.93498 0.06249 0.04880 0.20322 1.17431 0.81414 0.74552 0.59776 0.79709 0.88980 0.94050 0.08518 0.14274 0.18973 1.17428 0.81426 0.75109 0.64892 0.75698 0.96259 0.94749 0.07318 0.18867 0.18936 0.52145 0.27167 0.51560 0.19869 0.51983 0.26642 0.51712 0.19571 0.52222 0.27633 0.51958 0.27638 0.51638 0.23772 0.49996 0.17446 0.49713 0.16973 0.49467 0.15188 0.51828 0.23870 0.52057 0.29316 0.51974 0.25412 0.49078 0.14821 2.5436 0.3255 -1.5606 3.0019 -89.6099 -93.0590 -67.2955 0.9272 -4.8418 6.0879 -6.2884 -9.7376 16.0260 0.9272 -4.8418 6.0879 62.2009 1.7641 -3.0813 -13.3842 -4.3732 10.2367 5.1594 6.2492 0.5782 2.7650 -2239.2543 -1234.3345 -146.0384 -83.3099 -55.5259 7.6405 54.7643 -5.9000 6.2411 -494.0060 -343.0298 -157.1040 3.0429 12.3168 22.6553 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 0 180.07129999999995 AuxInfo=1/0/N:13,12,9,8,10,7,11,6,3,4,5,2,1/rA:27OOOOOOCCCCCCCHHHHHHHHHHHHHH/rB:;;;;;s2;s3s7;s1s8;s4s7;s1s5s10;s6s9;s2;s7;s8;s9;s10;s11;s12;s12;s3;s4;s5;s13;s13;s13;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.213743 0.000000 3.730873 2.816885 0.000000 3.748886 3.050572 4.896703 0.000000 2.354257 4.973208 5.610630 2.928950 0.000000 2.829495 6.192070 4.314055 6.431135 4.910268 0.000000 2.916888 1.467016 2.465811 2.442253 3.809925 5.004345 0.000000 2.463273 2.374295 1.460565 3.806825 4.231752 3.853348 1.544631 0.000000 1.493086 3.766290 2.420054 4.244192 3.699969 2.465191 2.541783 1.537484 0.000000 2.478872 2.521391 3.815381 1.465194 2.467086 5.159887 1.536423 2.529242 2.945219 0.000000 1.463634 3.859422 4.226193 2.458244 1.442755 4.155457 2.532832 2.913034 2.448425 1.552983 0.000000 2.402095 4.943252 2.999362 5.708699 4.748169 1.462766 3.926342 2.572700 1.529378 4.337337 3.738019 0.000000 5.337458 1.474442 3.990213 3.081171 5.651837 7.439734 2.476991 3.717180 4.977821 3.246439 4.657120 6.272186 0.000000 3.358425 2.121468 2.674488 2.621550 4.152625 5.193975 1.113941 2.184677 2.827113 2.170317 2.820802 4.272822 2.616359 0.000000 2.716091 2.560231 2.125627 4.150688 4.400908 4.147936 2.161983 1.112536 2.176782 2.787213 3.308773 2.793106 4.025152 3.087086 0.000000 2.130557 4.121077 2.664723 4.361507 3.987803 2.692516 2.804002 2.183178 1.110578 3.317103 2.682940 2.171277 5.114354 2.632829 3.100262 0.000000 2.742619 2.718634 4.175480 2.134882 2.687194 5.424485 2.175121 2.815096 3.365425 1.113118 2.177659 4.523468 3.593596 3.089976 2.612752 4.015221 0.000000 2.136120 4.250226 4.432089 2.659336 2.037109 4.325586 2.846080 3.355123 2.741254 2.200194 1.108334 4.086883 4.839736 2.682374 4.022654 2.501956 3.101800 0.000000 2.646520 5.023977 3.377010 5.923729 4.879253 2.135084 4.194852 2.797225 2.166809 4.474230 4.035823 1.111429 6.446542 4.785754 2.556332 3.088513 4.381443 4.634164 0.000000 3.373559 5.138848 2.693732 6.334122 5.718359 2.065114 4.281497 2.842535 2.162189 5.007968 4.581781 1.100205 6.438501 4.505288 3.165787 2.505917 5.258280 4.804246 1.802858 0.000000 4.426809 2.329780 0.994102 4.911634 6.078006 5.282223 2.524626 1.981318 3.266501 3.988493 4.720194 3.929396 3.390235 2.782496 2.414835 3.523864 4.277638 4.961053 4.165873 3.635315 0.000000 3.926195 3.971826 5.710006 0.993618 2.479715 6.685095 3.293008 4.506813 4.718494 2.002876 2.536572 6.122282 4.024946 3.496182 4.766404 4.858682 2.441154 2.770718 6.294438 6.864048 5.803628 0.000000 2.434672 5.132357 5.772248 3.432419 0.993199 4.931876 4.104336 4.331688 3.871504 2.757614 1.994191 4.715380 5.949788 4.664455 4.250597 4.398462 2.569917 2.860665 4.620719 5.744769 6.224919 3.001913 0.000000 5.386455 2.133279 4.785525 2.429112 5.229705 7.771428 2.796052 4.225723 5.323056 3.018681 4.465586 6.706213 1.102776 2.964449 4.478672 5.469576 3.335080 4.663914 6.852264 7.027069 4.313720 3.264238 5.550550 0.000000 5.588804 2.134986 3.979031 3.431496 5.988460 7.486419 2.735807 3.950017 5.069857 3.687212 4.887504 6.396235 1.109273 2.406518 4.513380 4.969671 4.288925 4.824958 6.747119 6.457329 3.429729 4.396316 6.431559 1.803475 0.000000 6.215817 2.062278 4.482384 4.062204 6.605471 8.221085 3.375603 4.393753 5.787837 4.180107 5.641776 6.960871 1.101362 3.616748 4.530042 6.004882 4.328270 5.901321 7.036276 7.044450 3.700485 4.957699 6.809077 1.814243 1.807964 0.000000 2.367020 6.240064 4.769042 6.048100 4.165968 0.992700 4.972273 4.019231 2.564880 4.828777 3.644402 1.995916 7.448538 5.210865 4.256075 2.856777 5.056315 3.875045 2.441580 2.875702 5.695585 6.166029 4.158407 7.640856 7.557847 8.285978 0.000000 1.0017511 0.6042812 0.3933271 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= 154 154 154 154 154 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 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= 5671 NPrTT= 28756 LenC2= 5327 LenP2D= 18182. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.89D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 155 156 156 156 156 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -725.279234201888 -725.303765043511 -0.024530841624 -725.519563467253 -0.215798423741 -725.530536328558 -0.010972861305 -725.533590753724 -0.003054425167 -725.533910214188 -0.000319460463 -725.533915438758 -0.000005224571 -725.533983662792 -0.000068224034 -725.533983700759 -0.000000037967 -725.533983895115 -0.000000194356 -725.533983924196 -0.000000029081 -725.533983925351 -0.000000001155 -725.533983925561 -0.000000000210 -725.533983925582 -0.000000000021 -725.533983925587 -0.000000000005 -725.533983926 15 7.235188588210e+02 -3.586518138545e+03 1.195842735642e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 402653184 MDV= 323662152 LenX= 323662152 LenY= 323636747 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.00072248e+00 1.28052847e-01 -6.13996782e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 8 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.020602172 0.016923781 0.021777609 -0.013629632 -0.018504729 0.009760693 -0.007600847 -0.028180903 0.011256844 0.020663665 0.021794755 0.006809201 -0.014917298 0.008064845 -0.018794276 -0.030316858 0.002463649 -0.018229307 -0.008132207 0.002909177 0.021543407 0.007249688 0.007796281 -0.005924164 -0.000452167 -0.021428664 0.005998434 -0.011885210 -0.008856943 -0.017149888 0.012373302 0.016630940 0.013754122 0.007268047 -0.002115250 0.005351858 0.036472894 -0.016267175 0.009014073 -0.002725635 0.004970366 -0.015250156 -0.000210702 -0.002084435 0.003401943 0.000498573 -0.002913144 -0.012499389 -0.000212320 -0.000511176 0.005051175 0.000525089 0.001501540 -0.010969234 0.008583702 -0.005464499 0.011401198 0.000979262 -0.003109091 -0.003015526 0.000261662 -0.002551830 -0.017819012 0.000750814 0.002794251 -0.016893070 0.005972483 0.002236165 0.016113955 0.002614304 0.009753246 -0.004241116 0.001411872 0.006428975 -0.006165505 0.002503935 -0.008994626 0.002288688 0.002555752 0.016714496 0.003427444 0.036472894 0.012206184 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -725.577554120420 -725.577561587637 -0.000007467217 -725.577561449166 0.000000138471 -725.577561659666 -0.000000210500 -725.577561663008 -0.000000003342 -725.577561663872 -0.000000000864 -725.577561663918 -0.000000000046 -725.577561663900 0.000000000019 -725.577561664 8 7.223871584538e+02 -3.542173385689e+03 1.174683801186e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 402653184 MDV= 323662152 LenX= 323662152 LenY= 323636747 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= 12561 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.798108 -18.795749 -18.781427 -18.780837 -18.769407 -18.753660 -10.022125 -9.973938 -9.970704 -9.968626 -9.968406 -9.944532 -9.939316 -1.000424 -0.959150 -0.951264 -0.939358 -0.930524 -0.919013 -0.736979 -0.714398 -0.647875 -0.615594 -0.599947 -0.557217 -0.547107 -0.502176 -0.496026 -0.470081 -0.458165 -0.446553 -0.438347 -0.426422 -0.413767 -0.399297 -0.392362 -0.378306 -0.368996 -0.354373 -0.346218 -0.330164 -0.326910 -0.302764 -0.299820 -0.284362 -0.272488 -0.269699 -0.251542 -0.238237 -0.229335 -0.220241 -0.216265 0.000365 0.012060 0.042715 0.051869 0.067208 0.072193 0.083784 0.096723 0.098597 0.105760 0.116019 0.127588 0.130594 0.136298 0.144388 0.153652 0.160591 0.164018 0.170915 0.176471 0.184265 0.194703 0.210341 0.217343 0.232984 0.238364 0.255476 0.270274 0.275552 0.301962 0.306657 0.315737 0.322621 0.340435 0.353629 0.359639 0.373178 0.383444 0.394181 0.406580 0.429644 0.439657 0.462501 0.474960 0.476186 0.519834 0.535115 0.566432 0.614976 0.627413 0.663657 0.675293 0.689014 0.715746 0.762781 0.781057 0.784956 0.795121 0.808533 0.837617 0.846801 0.862249 0.868749 0.886969 0.891758 0.905391 0.920084 0.926765 0.942397 0.994857 1.010579 1.015131 1.033795 1.059315 1.066220 1.080083 1.094081 1.111909 1.129620 1.157220 1.190839 1.213770 1.234408 1.248760 1.301859 1.389388 1.468892 1.591352 1.659142 1.688369 1.739197 1.762980 1.818331 22.379988 22.510606 22.522928 22.540561 22.600205 22.627883 22.645135 41.445864 41.483328 41.495836 41.526523 41.550693 41.559362 29.117645 29.117123 29.118279 29.118123 29.118040 29.118842 15.960109 15.957789 15.957613 15.957985 15.957459 15.958240 15.958346 2.347594 2.401483 2.500367 2.634603 2.640001 2.618966 1.778664 1.787515 1.739725 1.690850 1.792078 1.727864 1.291855 1.535124 1.677338 1.361977 1.418556 1.788485 1.714772 1.736104 1.486914 1.385434 1.342634 1.446374 1.490565 1.444006 1.445065 2.159068 2.214444 2.150643 2.188895 2.146747 2.190182 2.233624 2.295857 2.162803 2.277019 2.288836 2.244952 2.134659 1.738761 1.924678 1.731244 1.752866 1.720563 1.425684 1.902071 1.738886 1.746178 1.806331 1.736051 1.404821 1.452835 1.668160 1.704968 1.721985 1.819146 2.253458 1.465625 1.631100 1.950632 1.932775 1.892980 2.009335 2.029871 1.410524 2.246054 1.659331 1.608370 1.652043 1.555210 1.793378 1.890372 1.977418 1.874062 2.130858 2.055292 1.779529 2.219121 1.974463 2.155897 2.181224 2.102909 2.045123 2.143902 2.001791 2.121674 2.470081 2.492363 2.455431 2.411594 2.564986 2.658293 2.735246 2.689791 2.773517 2.926954 2.664985 2.874396 2.860959 2.923650 2.896640 3.006005 2.955483 2.899975 3.049271 2.720044 2.734398 2.691310 2.968671 2.684829 3.040909 2.656994 2.766453 2.647668 2.841971 2.739386 2.878587 2.791270 2.726051 2.914298 2.910859 3.078094 3.156873 3.454936 3.306734 4.625820 4.810156 4.637005 5.167497 5.187943 5.204456 57.413984 57.411287 57.395655 57.394421 57.390812 57.379398 57.390973 105.853091 105.850662 105.850801 105.844895 105.842774 105.843266 7.223871584538D+02 PT4801.300S 2017-06-29T12:42:15.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 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2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|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 1.13241 0.85933 0.94414 0.91359 1.11253 1.03084 1.26540 0.33749 0.26012 0.42912 1.13237 0.85941 0.94044 0.92195 0.97986 1.21657 1.21496 0.19381 0.42423 0.41916 1.13234 0.85946 0.94298 0.92894 1.15031 0.99748 1.29330 0.38200 0.27545 0.48992 1.13234 0.85946 0.94329 0.92709 1.12269 1.03363 1.28330 0.40293 0.25886 0.48693 1.13235 0.85944 0.94870 0.90138 1.32327 1.06235 1.05803 0.52351 0.34103 0.26953 1.13236 0.85948 0.94788 0.90591 1.14634 0.99335 1.29577 0.43089 0.21761 0.50516 1.17442 0.81396 0.74011 0.55654 0.81029 0.83427 0.91207 0.00808 0.09608 0.14261 1.17441 0.81399 0.73830 0.57399 0.88995 0.74300 0.92642 0.09031 0.02517 0.14574 1.17446 0.81394 0.74854 0.54143 0.91392 0.70226 0.93083 0.03890 0.02572 0.15930 1.17443 0.81402 0.74473 0.52819 0.76610 0.87751 0.91207 0.02532 0.11722 0.15425 1.17457 0.81396 0.76053 0.52548 0.79116 0.74050 0.94547 0.08551 0.04247 0.23883 1.17438 0.81417 0.74272 0.62201 0.78254 0.89173 0.92415 0.08104 0.15696 0.17382 1.17437 0.81429 0.74956 0.67782 0.73616 0.98438 0.90771 0.08459 0.21088 0.16987 0.50896 0.26617 0.51138 0.26930 0.51127 0.24854 0.51106 0.26493 0.51384 0.24548 0.51227 0.29950 0.51189 0.23536 0.47726 0.16183 0.47951 0.16021 0.47999 0.16283 0.50989 0.23126 0.51285 0.28278 0.51408 0.26090 0.48306 0.16442 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 O O O O O O C C C C C C C H H H H H H H H H H H H H H -0.284963 -0.302751 -0.452173 -0.450519 -0.419608 -0.434760 -0.088430 -0.121267 -0.049301 -0.113845 -0.118478 -0.363484 -0.509631 0.224868 0.219328 0.240194 0.224012 0.240686 0.188231 0.252751 0.360909 0.360280 0.357183 0.258852 0.204367 0.225022 0.352528 0.00000 1.40762407e+00 3.24967463e-01 5.47528216e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5778 0.8260 1.3917 3.9268 -89.3835 -77.5090 -75.1562 -4.0498 -4.2921 4.2494 -8.7006 3.1739 5.5267 -4.0498 -4.2921 4.2494 80.3933 -7.5201 15.0220 15.1562 0.3098 14.5610 -2.9843 8.8814 20.8302 7.2849 -2293.2041 -1182.9497 -151.0352 -44.3276 -28.1305 30.1897 37.9108 17.2187 2.3464 -458.5289 -379.8791 -202.1775 6.3442 -2.8499 9.7136 0 -725.5775617 4.468E-9 4.316E-5 -6.4686771,2.3597028,4.1089743,-3.0108939,-3.1910673,3.1593107 C01 [X(C7H14O6)] 1.4076241 0.3249675 0.5475282 @ -0.000060330 -0.000055100 0.000006541 0.000182823 0.000026522 0.000004217 0.000050867 -0.000030496 -0.000009322 -0.000046615 0.000034395 0.000036939 -0.000031284 -0.000077457 0.000002856 -0.000010758 -0.000018261 0.000004197 -0.000136295 0.000023660 -0.000053296 0.000076071 0.000017681 -0.000010492 -0.000005321 0.000029332 0.000022617 0.000040109 0.000035143 -0.000056306 0.000089068 0.000075637 -0.000011216 -0.000018034 -0.000001143 0.000007149 -0.000161642 -0.000016721 0.000083331 0.000004947 -0.000005472 0.000030747 0.000000233 -0.000011720 -0.000017565 0.000005971 -0.000012268 0.000000483 -0.000011332 -0.000006870 0.000013442 -0.000005664 -0.000000692 -0.000002224 0.000001110 -0.000012715 -0.000004239 0.000002557 -0.000005936 -0.000006112 -0.000054880 0.000022487 -0.000001828 0.000012996 -0.000045411 -0.000007500 -0.000001295 0.000013308 0.000005880 0.000014635 0.000015394 -0.000002835 0.000025367 0.000015170 -0.000012569 0.000028047 0.000003081 -0.000015670 0.000008649 -0.000011549 -0.000007226 180.07129999999995 AuxInfo=1/0/N:13,12,9,8,10,7,11,6,3,4,5,2,1/rA:27OOOOOOCCCCCCCHHHHHHHHHHHHHH/rB:;;;;;s2;s3s7;s1s8;s4s7;s1s5s10;s6s9;s2;s7;s8;s9;s10;s11;s12;s12;s3;s4;s5;s13;s13;s13;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000096241 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C7H14O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 180.07129999999995 0 1 AuxInfo=1/0/N:13,12,9,8,10,7,11,6,3,4,5,2,1/rA:27OOOOOOCCCCCCCHHHHHHHHHHHHHH/rB:;;;;;s2;s3s7;s1s8;s4s7;s1s5s10;s6s9;s2;s7;s8;s9;s10;s11;s12;s12;s3;s4;s5;s13;s13;s13;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9912.inp" -scrdir="/scratch/" chk=000096241-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 000096241 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 16 16 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 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| 0.000386 0.000080 0.012788 0.003471 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.903523e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 919.5248533464 158 368 158 52 52 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.07129999999995 AuxInfo=1/0/N:13,12,9,8,10,7,11,6,3,4,5,2,1/rA:27OOOOOOCCCCCCCHHHHHHHHHHHHHH/rB:;;;;;s2;s3s7;s1s8;s4s7;s1s5s10;s6s9;s2;s7;s8;s9;s10;s11;s12;s12;s3;s4;s5;s13;s13;s13;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.213743 0.000000 3.730873 2.816885 0.000000 3.748887 3.050573 4.896704 0.000000 2.354257 4.973208 5.610630 2.928950 0.000000 2.829495 6.192070 4.314054 6.431136 4.910268 0.000000 2.916888 1.467015 2.465811 2.442253 3.809926 5.004346 0.000000 2.463273 2.374295 1.460566 3.806825 4.231752 3.853347 1.544631 0.000000 1.493086 3.766290 2.420054 4.244192 3.699968 2.465191 2.541783 1.537483 0.000000 2.478872 2.521391 3.815382 1.465194 2.467086 5.159887 1.536424 2.529242 2.945219 0.000000 1.463634 3.859423 4.226193 2.458245 1.442755 4.155457 2.532833 2.913034 2.448425 1.552983 0.000000 2.402095 4.943252 2.999362 5.708699 4.748168 1.462765 3.926342 2.572700 1.529378 4.337337 3.738019 0.000000 5.337458 1.474442 3.990213 3.081171 5.651836 7.439734 2.476990 3.717179 4.977820 3.246439 4.657120 6.272185 0.000000 3.358425 2.121468 2.674488 2.621550 4.152624 5.193975 1.113941 2.184677 2.827113 2.170317 2.820802 4.272821 2.616358 0.000000 2.716091 2.560230 2.125627 4.150689 4.400909 4.147936 2.161983 1.112535 2.176781 2.787213 3.308773 2.793106 4.025151 3.087086 0.000000 2.130557 4.121078 2.664723 4.361508 3.987803 2.692515 2.804002 2.183179 1.110578 3.317104 2.682941 2.171277 5.114354 2.632830 3.100262 0.000000 2.742619 2.718634 4.175479 2.134883 2.687194 5.424484 2.175121 2.815095 3.365424 1.113117 2.177659 4.523467 3.593595 3.089975 2.612751 4.015221 0.000000 2.136121 4.250227 4.432089 2.659336 2.037108 4.325586 2.846080 3.355124 2.741255 2.200194 1.108333 4.086883 4.839736 2.682374 4.022655 2.501957 3.101799 0.000000 2.646520 5.023976 3.377010 5.923730 4.879253 2.135084 4.194852 2.797225 2.166809 4.474230 4.035823 1.111429 6.446541 4.785753 2.556332 3.088513 4.381442 4.634164 0.000000 3.373559 5.138847 2.693732 6.334123 5.718360 2.065114 4.281497 2.842535 2.162189 5.007969 4.581782 1.100206 6.438501 4.505288 3.165787 2.505917 5.258279 4.804247 1.802858 0.000000 4.426809 2.329779 0.994102 4.911634 6.078006 5.282223 2.524626 1.981318 3.266501 3.988493 4.720194 3.929396 3.390235 2.782496 2.414834 3.523864 4.277637 4.961053 4.165872 3.635315 0.000000 3.926195 3.971827 5.710006 0.993619 2.479714 6.685095 3.293009 4.506813 4.718494 2.002876 2.536572 6.122282 4.024946 3.496182 4.766404 4.858682 2.441154 2.770718 6.294438 6.864048 5.803628 0.000000 2.434672 5.132357 5.772249 3.432420 0.993200 4.931875 4.104338 4.331688 3.871504 2.757614 1.994191 4.715380 5.949788 4.664455 4.250597 4.398462 2.569918 2.860665 4.620719 5.744770 6.224919 3.001914 0.000000 5.386455 2.133279 4.785525 2.429112 5.229705 7.771427 2.796052 4.225723 5.323055 3.018680 4.465586 6.706213 1.102776 2.964449 4.478672 5.469577 3.335080 4.663914 6.852264 7.027069 4.313719 3.264238 5.550550 0.000000 5.588804 2.134986 3.979031 3.431496 5.988460 7.486419 2.735807 3.950018 5.069857 3.687213 4.887505 6.396236 1.109273 2.406518 4.513380 4.969671 4.288925 4.824958 6.747119 6.457329 3.429729 4.396316 6.431559 1.803475 0.000000 6.215817 2.062278 4.482384 4.062204 6.605470 8.221085 3.375602 4.393754 5.787836 4.180107 5.641777 6.960871 1.101362 3.616748 4.530042 6.004882 4.328270 5.901321 7.036276 7.044450 3.700485 4.957699 6.809078 1.814242 1.807964 0.000000 2.367019 6.240064 4.769042 6.048100 4.165968 0.992701 4.972273 4.019230 2.564880 4.828778 3.644401 1.995916 7.448537 5.210865 4.256075 2.856776 5.056315 3.875045 2.441580 2.875703 5.695584 6.166029 4.158407 7.640856 7.557847 8.285978 0.000000 C7H14O6 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 0 180.07129999999995 AuxInfo=1/0/N:13,12,9,8,10,7,11,6,3,4,5,2,1/rA:27OOOOOOCCCCCCCHHHHHHHHHHHHHH/rB:;;;;;s2;s3s7;s1s8;s4s7;s1s5s10;s6s9;s2;s7;s8;s9;s10;s11;s12;s12;s3;s4;s5;s13;s13;s13;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0017510 0.6042812 0.3933271 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= 5671 NPrTT= 28756 LenC2= 5327 LenP2D= 18182. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.89D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 156 156 156 156 156 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -725.350647668374 -725.365284784860 -0.014637116487 -725.564102242512 -0.198817457651 -725.574380355960 -0.010278113448 -725.577403643861 -0.003023287901 -725.577672267561 -0.000268623700 -725.577678532534 -0.000006264973 -725.577679799656 -0.000001267122 -725.577547124763 0.000132674893 -725.577547363638 -0.000000238875 -725.577547349742 0.000000013896 -725.577547415859 -0.000000066117 -725.577547417047 -0.000000001188 -725.577547417105 -0.000000000058 -725.577547417112 -0.000000000007 -725.577547417 15 7.223873212803e+02 -3.542173585988e+03 1.174683863944e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001057. IVT= 95656 IEndB= 95656 NGot= 939524096 MDV= 860532800 LenX= 860532800 LenY= 860507395 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80913387. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 6.56D-15 1.19D-09 XBig12= 9.00D+01 1.74D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.56D-15 1.19D-09 XBig12= 1.37D+01 4.61D-01. 81 vectors produced by pass 2 Test12= 6.56D-15 1.19D-09 XBig12= 5.20D-02 2.38D-02. 81 vectors produced by pass 3 Test12= 6.56D-15 1.19D-09 XBig12= 2.32D-05 4.12D-04. 46 vectors produced by pass 4 Test12= 6.56D-15 1.19D-09 XBig12= 1.21D-09 5.04D-06. 3 vectors produced by pass 5 Test12= 6.56D-15 1.19D-09 XBig12= 1.08D-13 3.41D-08. 1 vectors produced by pass 6 Test12= 6.56D-15 1.19D-09 XBig12= 1.39D-16 1.39D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 374 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 109.889 -0.424 103.506 -1.076 1.015 73.744 153.608 0.194 161.195 -1.952 1.866 128.326 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1160.600S 2017-06-29T12:47:12.000+02:00 -18.79810 -18.79574 -18.78143 -18.78084 -18.76941 -18.75366 -10.02212 -9.97393 -9.97071 -9.96862 -9.96841 -9.94453 -9.93931 -1.00042 -0.95915 -0.95126 -0.93936 -0.93052 -0.91901 -0.73698 -0.71440 -0.64787 -0.61559 -0.59995 -0.55722 -0.54711 -0.50217 -0.49602 -0.47008 -0.45817 -0.44655 -0.43835 -0.42642 -0.41376 -0.39930 -0.39236 -0.37830 -0.36900 -0.35437 -0.34622 -0.33017 -0.32691 -0.30276 -0.29982 -0.28436 -0.27249 -0.26970 -0.25154 -0.23824 -0.22934 -0.22024 -0.21626 0.00037 0.01206 0.04272 0.05186 0.06721 0.07221 0.08378 0.09672 0.09859 0.10576 0.11601 0.12759 0.13059 0.13630 0.14439 0.15365 0.16060 0.16402 0.17092 0.17652 0.18427 0.19471 0.21034 0.21735 0.23299 0.23837 0.25553 0.27028 0.27561 0.30195 0.30667 0.31574 0.32261 0.34044 0.35363 0.35963 0.37318 0.38345 0.39417 0.40657 0.42962 0.43965 0.46252 0.47498 0.47619 0.51984 0.53513 0.56644 0.61499 0.62741 0.66367 0.67530 0.68902 0.71576 0.76277 0.78106 0.78497 0.79512 0.80854 0.83763 0.84680 0.86226 0.86875 0.88697 0.89176 0.90539 0.92008 0.92677 0.94239 0.99486 1.01059 1.01513 1.03380 1.05933 1.06622 1.08009 1.09407 1.11191 1.12961 1.15720 1.19083 1.21377 1.23440 1.24876 1.30186 1.38938 1.46888 1.59135 1.65914 1.68836 1.73921 1.76298 1.81832 22.37999 22.51061 22.52293 22.54057 22.60020 22.62788 22.64513 41.44587 41.48333 41.49584 41.52653 41.55069 41.55936 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 O O O O O O C C C C C C C H H H H H H H H H H H H H H -0.284913 -0.302762 -0.452139 -0.450494 -0.419593 -0.434753 -0.088188 -0.121546 -0.049286 -0.114126 -0.118473 -0.363459 -0.509366 0.224819 0.219420 0.240185 0.224086 0.240680 0.188230 0.252734 0.360890 0.360275 0.357172 0.258801 0.204325 0.224952 0.352531 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O O O O C C C C C C C -0.284913 -0.302762 -0.091249 -0.090219 -0.062421 -0.082223 0.136631 0.097874 0.190899 0.109960 0.122208 0.077505 0.178711 0.00000 1.35828425e+00 4.64051890e-01 5.71331123e-01 1.09889166e+02 -4.24124943e-01 1.03506199e+02 -1.07588781e+00 1.01451270e+00 7.37435730e+01 -14.3144 -4.3571 0.0005 0.0006 0.0007 10.5655 56.0924 73.2413 98.4367 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 56.0800 73.2231 98.4287 105.8143 129.3579 163.5560 175.2489 207.4515 241.9425 253.1636 271.2931 296.7287 321.9483 343.9388 366.6199 400.4191 413.9588 444.0870 462.1729 472.1115 487.9268 531.9851 574.0099 587.5214 594.9959 831.3297 881.1995 949.5766 966.1828 977.7846 992.5050 1014.6318 1032.9889 1044.2957 1050.6836 1061.6849 1077.9370 1089.2889 1116.8659 1122.2180 1156.8931 1174.2364 1190.9949 1216.5232 1236.9065 1253.9435 1270.3417 1280.9526 1298.7561 1315.4052 1333.2737 1343.1838 1348.0517 1376.8633 1378.8478 1387.7867 1398.7508 1437.1515 1453.0093 1463.1670 1483.7388 2947.6459 2954.0951 2958.7297 2960.5138 2967.3135 2989.4836 3014.0103 3069.9309 3109.8481 3118.7458 3519.0802 3523.6330 3539.7202 3540.1911 5.0073 5.5053 3.9815 2.3695 5.7338 1.4417 2.4404 4.0278 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