Gaussian 09 GINC-KIMIK2079 CBGUSER 000258753 EM64L-G09RevD.01 21-Feb-2018 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 196.12189999999993 0 1 AuxInfo=1/0/N:14,8,9,10,11,13,7,12,15,6,3,4,5,1,2/E:(2,3)(4,5)/CRV:6.3,8.3,9.3,12.2,14.1,15.1/rA:31O1O1NN2NNCCCCCC3C3CC3HHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s7;s8;s9;s4s10s11;s1s3;s13;s2s5s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s14;s14;s14;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29942.inp" -scrdir="/scratch/" chk=000258753.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000258753 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 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 14 14 14 13 15 7 13 25 5 12 15 29 15 30 31 8 9 16 10 17 18 11 19 20 12 21 22 12 23 24 14 26 27 28 1.2197 1.2095 1.4865 1.3989 1.0117 1.3775 1.3009 1.4373 1.0286 1.4246 1.0163 1.0089 1.5417 1.5442 1.1295 1.5321 1.1097 1.1079 1.533 1.1079 1.1086 1.5124 1.1139 1.1082 1.5093 1.1104 1.1072 1.5035 1.1033 1.0974 1.0969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 13 5 4 4 15 15 15 30 3 3 3 8 8 9 7 7 7 10 10 17 7 7 7 11 11 19 8 8 8 12 12 21 9 9 9 12 12 23 4 4 10 1 1 3 13 13 13 26 26 27 2 2 5 3 3 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 13 25 25 12 15 29 29 30 31 31 8 9 16 9 16 16 10 17 18 17 18 18 11 19 20 19 20 20 12 21 22 21 22 22 12 23 24 23 24 24 10 11 11 3 14 14 26 27 28 27 28 28 5 6 6 121.2194 116.9187 121.8462 121.8196 115.4798 120.4442 118.8335 114.5689 120.1686 112.7164 110.3177 110.7372 107.3542 111.2274 108.8334 108.2488 113.4587 108.4865 109.9854 109.2973 109.6919 105.6132 113.067 109.6587 108.4809 109.8843 109.6065 105.8824 110.8922 109.6572 111.1136 110.7575 108.9852 105.2996 110.785 110.1565 109.354 108.874 112.2093 105.3198 115.7076 129.002 115.2904 120.8078 124.0257 115.1661 109.6534 112.4132 112.5263 106.8714 106.9478 108.1303 126.4153 121.4658 112.1013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 25 25 25 7 7 25 25 12 12 5 5 4 4 29 29 30 30 31 31 3 3 3 9 9 9 16 16 16 3 3 3 8 8 8 16 16 16 7 7 7 17 17 17 18 18 18 7 7 7 19 19 19 20 20 20 8 8 21 21 22 22 9 9 23 23 24 24 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 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 11 11 11 11 11 11 13 13 13 13 13 13 7 7 7 7 7 7 13 13 13 13 5 5 12 12 15 15 15 15 15 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 8 9 16 8 9 16 1 14 1 14 15 29 10 11 2 6 2 6 2 5 2 5 10 17 18 10 17 18 10 17 18 11 19 20 11 19 20 11 19 20 12 21 22 12 21 22 12 21 22 12 23 24 12 23 24 12 23 24 4 11 4 11 4 11 4 10 4 10 4 10 26 27 28 26 27 28 -129.6163 106.809 -11.1683 51.7996 -71.7751 170.2476 0.2402 -179.9795 178.754 -1.4658 162.4739 8.3492 176.3968 -3.6528 -2.4758 179.0432 152.0891 -26.3919 11.9839 -169.4492 151.1745 -30.2586 -72.1576 166.1787 51.1191 51.1324 -70.5313 174.4091 170.3037 48.64 -66.4196 71.4697 -51.534 -166.7354 -51.58 -174.5837 70.215 -171.1001 65.8963 -49.3051 -50.8787 -173.5066 70.4985 70.3311 -52.2967 -168.2917 -174.3162 63.0559 -52.939 51.9247 -68.5998 176.108 174.8032 54.2787 -61.0135 -69.2357 170.2398 54.9477 -127.5457 52.4969 -5.5583 174.4843 109.834 -70.1234 126.9671 -53.0823 -111.749 68.2016 4.4298 -175.6196 0.2003 118.9286 -118.6956 -179.572 -60.8437 61.5321 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 186 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 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 38038 LenC2= 6597 LenP2D= 21868. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 2.14D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00048 0.00058 0.00277 0.00468 0.00516 0.00568 0.00770 0.01016 0.01253 0.01277 0.01387 0.01765 0.01839 0.02161 0.03032 0.03962 0.04091 0.04097 0.04491 0.04799 0.04869 0.05057 0.05594 0.05709 0.05853 0.05959 0.06419 0.06687 0.07572 0.07736 0.08145 0.08179 0.08487 0.09094 0.09283 0.10014 0.12636 0.13729 0.14239 0.14794 0.15600 0.16017 0.16042 0.16410 0.16469 0.16612 0.17597 0.21759 0.22297 0.23095 0.24889 0.25081 0.25370 0.26427 0.27452 0.27779 0.28327 0.28720 0.29724 0.30607 0.30874 0.31460 0.32087 0.32282 0.32608 0.32650 0.32772 0.32802 0.32838 0.32861 0.32964 0.33606 0.33961 0.34436 0.34574 0.37001 0.41167 0.42899 0.43352 0.45333 0.45854 0.46670 0.47495 0.53245 0.72498 0.85978 0.96571 RFO step: Lambda=-4.25521024D-09. 1 2 0.00062762 0.00000046 0.00000040 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 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 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 2.40091 2.37370 2.80141 2.61835 1.92978 2.62019 2.48759 2.67721 1.94285 2.64430 1.92103 1.92354 2.92141 2.93276 2.09139 2.93790 2.09000 2.09194 2.93809 2.08603 2.09281 2.86978 2.08399 2.10224 2.88037 2.09682 2.09228 2.88582 2.08543 2.08597 2.08649 2.12855 2.07008 2.08280 2.08985 2.07937 2.11789 2.08590 2.03059 2.17522 2.07694 1.91997 1.94817 1.86129 1.93378 1.92118 1.87759 1.96182 1.88564 1.92340 1.89637 1.92484 1.86877 1.95904 1.90016 1.88636 1.92831 1.91075 1.87695 1.94420 1.93452 1.91685 1.89692 1.90673 1.86259 1.93197 1.89448 1.89896 1.89995 1.97956 1.85582 2.02488 2.24472 2.01341 2.12556 2.13463 2.02297 1.90495 1.90179 1.98514 1.86916 1.90064 1.89870 2.17967 2.14249 1.96102 -2.81461 1.31447 -0.73158 0.26311 -1.89100 2.34614 -0.03905 3.09623 -3.11632 0.01897 -3.12599 0.00754 -3.13206 0.03046 0.02783 -3.11652 -3.10585 0.03299 0.00683 -3.13207 -3.10241 0.04187 -1.22048 2.97049 0.93422 0.94202 -1.15020 3.09671 3.01662 0.92440 -1.11187 1.18935 -0.95113 -2.98495 -0.95691 -3.09739 1.15198 -3.05766 1.08504 -0.94877 -0.90097 -3.01546 1.21391 1.18501 -0.92948 -2.98330 -3.05486 1.11383 -0.93999 0.92277 -1.16147 3.10917 3.04726 0.96302 -1.04953 -1.17200 3.02695 1.01440 -2.22895 0.89455 -0.09264 3.03085 1.93347 -1.22622 2.21644 -0.90434 -1.98580 1.17661 0.07629 -3.04449 -0.99131 1.04438 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-0.00003 0.00001 -0.00001 0.00002 0.00000 0.00003 -0.00003 0.00019 0.00018 0.00020 -0.00006 -0.00008 -0.00006 -0.00014 -0.00002 0.00012 0.00024 0.00024 -0.00016 0.00003 0.00008 0.00038 0.00030 0.00078 0.00070 0.00002 0.00010 0.00065 0.00073 -0.00007 -0.00005 -0.00007 -0.00006 -0.00003 -0.00005 -0.00006 -0.00003 -0.00005 0.00006 0.00004 0.00003 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00004 -0.00003 -0.00005 -0.00003 -0.00002 -0.00004 -0.00005 -0.00004 -0.00006 0.00011 0.00011 0.00011 0.00014 0.00014 0.00014 0.00013 0.00013 0.00013 0.00021 0.00017 0.00019 0.00015 0.00022 0.00018 -0.00026 -0.00021 -0.00028 -0.00023 -0.00025 -0.00020 -0.00005 -0.00003 0.00000 -0.00018 -0.00015 -0.00013 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00004 0.00003 0.00002 0.00002 -0.00003 -0.00003 0.00007 -0.00004 -0.00002 0.00001 -0.00003 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00003 0.00000 -0.00001 0.00003 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00005 -0.00005 0.00003 -0.00003 0.00003 -0.00003 0.00000 0.00013 0.00011 0.00012 0.00026 0.00024 0.00025 0.00009 0.00007 -0.00003 -0.00006 0.00007 -0.00002 0.00000 -0.00001 0.00048 0.00049 0.00057 0.00058 0.00027 0.00026 0.00048 0.00047 -0.00011 -0.00009 -0.00010 -0.00010 -0.00008 -0.00009 -0.00007 -0.00005 -0.00006 0.00006 0.00005 0.00006 0.00006 0.00005 0.00006 0.00003 0.00002 0.00003 0.00003 0.00003 0.00003 0.00002 0.00002 0.00002 0.00000 0.00000 0.00001 0.00004 0.00001 0.00001 0.00004 0.00002 0.00002 0.00003 0.00001 0.00001 0.00007 0.00008 0.00006 0.00007 0.00006 0.00007 -0.00009 -0.00011 -0.00008 -0.00010 -0.00007 -0.00009 -0.00001 -0.00008 -0.00009 0.00001 -0.00005 -0.00007 0.00000 -0.00002 0.00004 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00003 0.00001 0.00000 0.00001 0.00003 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00005 0.00000 0.00001 -0.00001 -0.00003 -0.00001 0.00004 0.00002 0.00004 0.00005 -0.00009 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00006 0.00002 0.00002 0.00001 0.00003 0.00001 0.00002 -0.00005 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00001 -0.00002 -0.00001 -0.00004 -0.00002 0.00002 0.00003 0.00000 0.00001 -0.00008 0.00000 0.00002 0.00006 0.00002 -0.00001 0.00004 0.00002 -0.00006 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00004 0.00002 -0.00001 0.00003 -0.00001 -0.00003 0.00033 0.00029 0.00032 0.00020 0.00016 0.00019 -0.00005 0.00005 0.00008 0.00018 0.00032 -0.00018 0.00003 0.00007 0.00086 0.00079 0.00135 0.00127 0.00029 0.00036 0.00113 0.00120 -0.00019 -0.00015 -0.00017 -0.00016 -0.00012 -0.00014 -0.00013 -0.00009 -0.00011 0.00012 0.00009 0.00009 0.00008 0.00005 0.00006 0.00005 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00004 -0.00004 -0.00006 0.00014 0.00012 0.00012 0.00018 0.00016 0.00016 0.00016 0.00014 0.00014 0.00028 0.00025 0.00025 0.00022 0.00028 0.00025 -0.00035 -0.00031 -0.00037 -0.00033 -0.00033 -0.00029 -0.00007 -0.00011 -0.00010 -0.00017 -0.00021 -0.00020 2.40090 2.37368 2.80145 2.61837 1.92977 2.62020 2.48758 2.67721 1.94285 2.64433 1.92105 1.92354 2.92142 2.93279 2.09138 2.93792 2.08999 2.09194 2.93810 2.08603 2.09281 2.86977 2.08399 2.10224 2.88038 2.09681 2.09228 2.88577 2.08543 2.08598 2.08648 2.12852 2.07007 2.08284 2.08987 2.07941 2.11793 2.08581 2.03058 2.17521 2.07693 1.91999 1.94818 1.86122 1.93380 1.92120 1.87760 1.96185 1.88565 1.92342 1.89632 1.92482 1.86877 1.95905 1.90018 1.88635 1.92832 1.91073 1.87694 1.94416 1.93450 1.91687 1.89696 1.90674 1.86260 1.93189 1.89447 1.89898 1.90000 1.97957 1.85582 2.02492 2.24475 2.01334 2.12555 2.13463 2.02298 1.90493 1.90180 1.98516 1.86913 1.90066 1.89869 2.17971 2.14249 1.96099 -2.81428 1.31476 -0.73126 0.26331 -1.89084 2.34633 -0.03910 3.09628 -3.11623 0.01915 -3.12567 0.00736 -3.13203 0.03052 0.02870 -3.11573 -3.10450 0.03426 0.00712 -3.13171 -3.10128 0.04307 -1.22067 2.97034 0.93405 0.94186 -1.15032 3.09657 3.01649 0.92431 -1.11198 1.18946 -0.95105 -2.98486 -0.95683 -3.09734 1.15203 -3.05762 1.08506 -0.94875 -0.90097 -3.01547 1.21389 1.18500 -0.92949 -2.98332 -3.05490 1.11378 -0.94005 0.92291 -1.16135 3.10929 3.04744 0.96318 -1.04937 -1.17183 3.02709 1.01454 -2.22867 0.89480 -0.09239 3.03107 1.93376 -1.22596 2.21609 -0.90465 -1.98617 1.17628 0.07597 -3.04478 -0.99138 1.04428 -3.11755 2.15646 -2.09107 0.03029 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.004711 0.000628 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.115488e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 14 14 14 13 15 7 13 25 5 12 15 29 15 30 31 8 9 16 10 17 18 11 19 20 12 21 22 12 23 24 14 26 27 28 1.2705 1.2561 1.4824 1.3856 1.0212 1.3865 1.3164 1.4167 1.0281 1.3993 1.0166 1.0179 1.5459 1.552 1.1067 1.5547 1.106 1.107 1.5548 1.1039 1.1075 1.5186 1.1028 1.1125 1.5242 1.1096 1.1072 1.5271 1.1036 1.1038 1.1041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 7 7 13 5 4 4 15 15 15 30 3 3 3 8 8 9 7 7 7 10 10 17 7 7 7 11 11 19 8 8 8 12 12 21 9 9 9 12 12 23 4 4 10 1 1 3 13 13 13 26 26 27 2 2 5 3 3 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 13 25 25 12 15 29 29 30 31 31 8 9 16 9 16 16 10 17 18 17 18 18 11 19 20 19 20 20 12 21 22 21 22 22 12 23 24 23 24 24 10 11 11 3 14 14 26 27 28 27 28 28 5 6 6 121.9571 118.6071 119.3358 119.7394 119.139 121.346 119.5134 116.344 124.6307 119.0 110.0064 111.6222 106.6438 110.7975 110.0757 107.5779 112.4041 108.0393 110.2029 108.654 110.2849 107.0726 112.2448 108.8714 108.0805 110.4839 109.478 107.5411 111.3946 110.8397 109.8274 108.6855 109.2479 106.7185 110.6937 108.5455 108.8024 108.8589 113.4202 106.3308 116.0172 128.6132 115.3598 121.7857 122.3055 115.9077 109.1454 108.9645 113.7403 107.0952 108.8984 108.7875 124.8861 122.7557 112.3581 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 13 13 13 25 25 25 7 7 25 25 12 12 5 5 4 4 29 29 30 30 31 31 3 3 3 9 9 9 16 16 16 3 3 3 8 8 8 16 16 16 7 7 7 17 17 17 18 18 18 7 7 7 19 19 19 20 20 20 8 8 21 21 22 22 9 9 23 23 24 24 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 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 11 11 11 11 11 11 13 13 13 13 13 7 7 7 7 7 7 13 13 13 13 5 5 12 12 15 15 15 15 15 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 8 9 16 8 9 16 1 14 1 14 15 29 10 11 2 6 2 6 2 5 2 5 10 17 18 10 17 18 10 17 18 11 19 20 11 19 20 11 19 20 12 21 22 12 21 22 12 21 22 12 23 24 12 23 24 12 23 24 4 11 4 11 4 11 4 10 4 10 4 10 26 27 28 26 27 -161.2651 75.3136 -41.9163 15.0749 -108.3463 134.4238 -2.2377 177.4011 -178.5518 1.0869 -179.1058 0.4323 -179.454 1.7451 1.5946 -178.5632 -177.9521 1.8901 0.3916 -179.4545 -177.7549 2.3991 -69.9283 170.1964 53.5267 53.9736 -65.9017 177.4285 172.8394 52.9641 -63.7056 68.1446 -54.496 -171.025 -54.827 -177.4676 66.0035 -175.1912 62.1682 -54.3607 -51.6216 -172.7734 69.5517 67.8963 -53.2555 -170.9305 -175.0307 63.8175 -53.8575 52.871 -66.5473 178.1421 174.5951 55.1769 -60.1337 -67.1504 173.4313 58.1208 -127.7093 51.2539 -5.308 173.6552 110.7798 -70.257 126.9927 -51.8148 -113.7779 67.4146 4.3711 -174.4364 -56.7978 59.8388 -178.6167 123.5655 -119.7978 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.12189999999993 AuxInfo=1/0/N:14,8,9,10,11,13,7,12,15,6,3,4,5,1,2/E:(2,3)(4,5)/CRV:6.3,8.3,9.3,12.2,14.1,15.1/rA:31O1O1NN2NNCCCCCC3C3CC3HHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s7;s8;s9;s4s10s11;s1s3;s13;s2s5s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s14;s14;s14;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.676291 0.000000 2.278594 7.661865 0.000000 6.920189 2.761496 4.965463 0.000000 7.736532 2.364834 5.891805 1.377466 0.000000 10.013559 2.300232 8.208597 3.626881 2.374035 0.000000 2.802911 6.926745 1.486458 4.167132 5.060002 7.393891 0.000000 4.021265 6.143060 2.485557 3.513956 4.675082 7.028781 1.541735 0.000000 3.734247 6.291352 2.493903 3.614867 4.131923 6.326671 1.544183 2.546650 0.000000 5.152621 4.891114 3.136094 2.384614 3.689154 6.004408 2.570027 1.532128 2.975983 0.000000 4.923753 5.083688 3.132201 2.538035 2.977949 5.171643 2.567026 2.973534 1.533008 2.552582 0.000000 5.651920 4.028748 3.670968 1.300864 2.340770 4.701902 2.947076 2.507462 2.504057 1.512382 1.509316 0.000000 1.219664 9.050496 1.398852 6.342128 7.215751 9.506244 2.514329 3.643117 3.481938 4.496380 4.356250 5.044956 0.000000 2.408385 9.848293 2.450720 7.255161 8.135783 10.373051 3.849150 4.803740 4.703104 5.382726 5.280373 5.972110 1.503501 0.000000 9.130011 1.209459 7.215313 2.380461 1.437282 1.424604 6.420654 5.868180 5.563820 4.742488 4.367625 3.582148 8.567503 9.425781 0.000000 2.329329 7.804112 2.118249 5.067434 5.898445 8.184616 1.129520 2.185654 2.180063 3.523083 3.517421 3.930450 2.560710 4.048996 7.266605 0.000000 4.590868 6.060504 3.421538 3.565712 4.624932 6.881051 2.166428 1.109720 2.861038 2.168559 3.420191 2.835835 4.457220 5.741793 5.767649 2.421408 0.000000 3.978346 6.910368 2.672432 4.411526 5.658508 7.996919 2.184508 1.107932 3.505309 2.172306 3.972848 3.463361 3.596135 4.623578 6.769502 2.560819 1.766580 0.000000 3.460848 7.139176 2.680686 4.552210 4.890269 6.931815 2.182466 3.502244 1.107940 3.977117 2.175552 3.461962 3.306170 4.438453 6.321667 2.545750 3.867523 4.338619 0.000000 4.325639 6.216146 3.427731 3.666745 4.027405 6.102487 2.167701 2.858183 1.108645 3.413363 2.172512 2.827293 4.318117 5.652593 5.429560 2.417606 2.727936 3.868179 1.768873 0.000000 6.063959 4.538265 4.141078 2.477205 3.849514 6.000191 3.521640 2.176307 3.968875 1.113877 3.505594 2.173043 5.451846 6.309724 4.638379 4.338469 2.454090 2.529024 5.017952 4.218285 0.000000 5.128501 5.344731 2.936172 3.040625 4.290103 6.531965 2.927491 2.190612 3.452517 1.108208 2.885622 2.146144 4.258345 4.858187 5.270693 3.959110 3.093108 2.483648 4.279008 4.143559 1.766433 0.000000 4.844853 5.556893 2.896087 3.183406 3.659818 5.731088 2.894464 3.420153 2.180857 2.868794 1.110366 2.143644 4.062472 4.702140 4.928331 3.924690 4.125238 4.239794 2.481791 3.091312 3.880781 2.761238 0.000000 5.716991 4.908963 4.120366 2.747698 2.632695 4.522439 3.513709 3.974447 2.168208 3.512989 1.107233 2.183430 5.236505 6.137243 3.992115 4.328431 4.243099 5.019083 2.511113 2.467925 4.341543 3.891442 1.763101 0.000000 3.190013 7.239472 1.011727 4.670453 5.630318 7.905683 2.143560 2.727733 2.879383 2.867006 2.999081 3.413660 2.115154 2.620591 6.870828 3.016276 3.787291 2.909157 3.145767 3.904341 3.865324 2.348539 2.487128 4.013494 0.000000 2.557205 10.908154 3.378067 8.280662 9.136439 11.370329 4.652310 5.677306 5.506576 6.396410 6.233130 6.987249 2.143252 1.103277 10.454596 4.630207 6.537547 5.436364 5.122356 6.380613 7.309962 5.923134 5.698877 7.042321 3.691570 0.000000 3.134672 9.835395 2.777562 7.330085 8.331196 10.590759 4.196147 4.826656 5.225966 5.289968 5.644907 6.092774 2.173267 1.097428 9.543602 4.493884 5.826712 4.450724 5.157860 6.185112 6.095721 4.628327 5.031889 6.591489 2.704759 1.767585 0.000000 3.134347 9.685248 2.783843 7.190791 7.951163 10.079996 4.201166 5.226842 4.738440 5.566299 5.095446 5.936859 2.174219 1.096867 9.215160 4.577845 6.202891 5.220511 4.349997 5.767515 6.553948 4.963526 4.350361 5.840268 2.699960 1.768008 1.776688 0.000000 7.516241 3.215407 5.772426 2.095555 1.028621 2.553632 5.007677 4.939645 3.838772 4.092233 2.665344 2.597771 7.018529 7.914771 2.133031 5.827289 4.964053 5.983291 4.401968 3.774441 4.489606 4.611137 3.306363 1.977827 5.545236 8.879055 8.226759 7.635470 0.000000 10.983509 2.489178 9.150659 4.423885 3.278712 1.016297 8.327209 7.867093 7.307845 6.800435 6.152192 5.581081 10.467208 11.323280 2.065508 9.113828 7.678897 8.797169 7.938489 7.057096 6.676625 7.320306 6.693919 5.533862 8.823180 12.333722 11.500836 11.034950 3.561376 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13243 0.85928 0.96993 0.83577 1.27163 1.03210 1.11248 0.40994 0.37154 0.24631 1.13245 0.85924 0.97578 0.82040 1.26524 1.10149 1.04643 0.39994 0.24621 0.35532 1.15918 0.83117 0.82330 0.71336 0.96475 1.17430 0.96892 0.11955 0.48854 0.15247 1.15987 0.83011 0.90237 0.75236 0.95636 1.05716 0.87180 -0.00315 0.14626 0.27014 1.15921 0.83112 0.83269 0.72055 0.94017 0.93583 1.20948 0.15453 0.13531 0.49013 1.15920 0.83122 0.83104 0.74165 0.97228 1.00896 1.14146 0.22717 0.24959 0.46650 1.17436 0.81417 0.72747 0.59514 0.86136 0.87980 0.84212 0.06525 0.00964 0.10692 1.17427 0.81420 0.72312 0.63478 0.88973 0.88457 0.89420 0.11091 0.13455 0.16011 1.17429 0.81420 0.72508 0.62877 0.88015 0.89575 0.88740 0.08633 0.15812 0.14214 1.17424 0.81418 0.72323 0.64919 0.89947 0.89392 0.89227 0.16088 0.16805 0.15687 1.17421 0.81419 0.72070 0.64215 0.89535 0.89424 0.90407 0.18827 0.13648 0.18703 1.17436 0.81413 0.76078 0.35032 0.87215 0.90772 0.78768 -0.03648 0.03012 0.20537 1.17452 0.81421 0.79688 0.20411 0.85634 0.74226 0.90427 0.06838 0.15261 0.04730 1.17416 0.81429 0.72541 0.71183 0.92657 0.93096 0.89845 0.23259 0.21006 0.18071 1.17450 0.81451 0.79944 0.12551 0.84951 0.85910 0.78624 0.12385 0.06530 0.14866 0.50088 0.22619 0.51144 0.27188 0.51215 0.26075 0.51209 0.25497 0.51222 0.27379 0.50551 0.23538 0.51384 0.28762 0.50909 0.26062 0.51718 0.27675 0.50282 0.20028 0.50425 0.23467 0.50834 0.25297 0.50884 0.25632 0.49545 0.23424 0.49334 0.18041 0.50267 0.20566 0.1609 3.6647 1.1446 3.8427 -105.5980 -86.5592 -89.4655 23.3625 -22.8192 0.8130 -11.7238 7.3151 4.4087 23.3625 -22.8192 0.8130 134.5146 9.6016 -22.5504 8.3073 76.0732 15.7371 -5.4291 -1.1276 -14.0484 -5.6312 -5767.5217 -527.4891 -385.1766 450.4947 -612.3574 -45.8818 -9.9538 -94.7507 -0.9938 -1071.6043 -1122.0636 -161.0530 7.3253 -62.9486 -26.1418 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 0 196.12189999999993 AuxInfo=1/0/N:14,8,9,10,11,13,7,12,15,6,3,4,5,1,2/E:(2,3)(4,5)/CRV:6.3,8.3,9.3,12.2,14.1,15.1/rA:31O1O1NN2NNCCCCCC3C3CC3HHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s7;s8;s9;s4s10s11;s1s3;s13;s2s5s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s14;s14;s14;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.417515 0.000000 2.321320 7.770126 0.000000 6.667267 2.816268 4.954964 0.000000 7.274937 2.370759 5.853867 1.386547 0.000000 9.341138 2.331922 8.120760 3.627825 2.339515 0.000000 2.845362 6.947516 1.482442 4.207268 5.094708 7.341437 0.000000 4.317828 6.159541 2.481072 3.561185 4.729974 7.024264 1.545943 0.000000 3.253607 6.271990 2.510321 3.654538 4.160509 6.234933 1.551951 2.549953 0.000000 5.208603 5.028714 3.103477 2.406826 3.705185 6.018598 2.576626 1.554669 2.991886 0.000000 4.349435 5.184138 3.116472 2.561330 2.955642 5.083912 2.579296 2.999429 1.554773 2.571436 0.000000 5.384076 4.131091 3.644936 1.316374 2.337985 4.676780 2.968357 2.538840 2.532874 1.518622 1.524228 0.000000 1.270504 8.963275 1.385572 6.155858 6.904336 9.077827 2.508342 3.776251 3.220967 4.470839 3.995851 4.841003 0.000000 2.453581 9.907387 2.469992 7.120984 7.888428 10.043066 3.869335 4.903706 4.591423 5.362311 5.059509 5.832474 1.527109 0.000000 8.680212 1.256107 7.222485 2.417146 1.416716 1.399303 6.422857 5.897475 5.526956 4.819246 4.371929 3.621541 8.308065 9.274891 0.000000 2.603269 7.764244 2.088609 5.119362 5.957930 8.132941 1.106718 2.188458 2.161203 3.528942 3.512023 3.953317 2.658238 4.107645 7.250866 0.000000 4.913163 5.916197 3.416463 3.588129 4.673595 6.837789 2.161495 1.105979 2.813526 2.177180 3.399371 2.836495 4.600932 5.854402 5.718223 2.452524 0.000000 4.572185 6.960245 2.688953 4.456991 5.711127 8.009115 2.190302 1.107005 3.513198 2.199040 4.005940 3.495007 3.913431 4.850619 6.820557 2.555492 1.779756 0.000000 2.644872 7.143149 2.710452 4.592499 4.910564 6.821657 2.176083 3.498177 1.103881 3.993433 2.199336 3.491019 2.918944 4.273559 6.284064 2.491430 3.811315 4.340484 0.000000 3.980586 6.038443 3.440456 3.686099 4.079754 5.999272 2.168379 2.816980 1.107468 3.389769 2.189086 2.834048 4.144605 5.588857 5.325070 2.428882 2.627820 3.825586 1.783801 0.000000 6.242149 4.622042 4.114401 2.455409 3.841508 6.013840 3.529890 2.202963 3.964958 1.102803 3.496138 2.143706 5.497306 6.337126 4.692375 4.360862 2.482241 2.574602 5.014605 4.168688 0.000000 5.132743 5.648757 2.865705 3.073973 4.294676 6.576742 2.906781 2.197228 3.466360 1.112458 2.909500 2.158152 4.181681 4.783638 5.420213 3.921400 3.095756 2.500885 4.296136 4.124396 1.777520 0.000000 4.128169 5.821579 2.829997 3.216390 3.629662 5.684762 2.862381 3.425003 2.178509 2.880381 1.109588 2.155881 3.573487 4.369003 5.016182 3.859512 4.091710 4.256744 2.489163 3.092507 3.874773 2.779497 0.000000 4.972015 4.986520 4.103477 2.786919 2.624471 4.415256 3.523789 4.000463 2.180097 3.539411 1.107186 2.211489 4.801635 5.856450 3.978189 4.323390 4.220537 5.050228 2.523657 2.497055 4.338280 3.925385 1.774239 0.000000 3.226402 7.631221 1.021193 4.856303 5.867843 8.163416 2.165674 2.578836 3.188685 2.825855 3.383869 3.605740 2.085445 2.598555 7.183577 2.914720 3.657023 2.585999 3.542658 4.124989 3.749192 2.261672 2.934761 4.435866 0.000000 2.758397 10.235441 3.209221 7.503737 8.111428 10.139809 4.529470 5.682646 4.935152 6.009065 5.284117 6.247710 2.157620 1.103561 9.500762 4.808130 6.610199 5.773284 4.426987 5.961071 7.031732 5.420291 4.489791 5.921650 3.394978 0.000000 2.773961 10.845081 3.184719 8.039979 8.862811 11.050271 4.486593 5.488999 5.370471 6.136983 6.014681 6.738473 2.155500 1.103846 10.249786 4.493561 6.387522 5.269976 5.031949 6.284022 7.059604 5.593693 5.404985 6.831323 3.349075 1.775530 0.000000 3.372007 9.604153 2.587984 6.868677 7.722772 9.903085 4.069991 4.805653 4.883495 5.028433 5.086463 5.634342 2.215576 1.104122 9.060522 4.508668 5.851403 4.657034 4.771922 5.919137 5.920059 4.268709 4.304581 5.960734 2.266694 1.796171 1.795161 0.000000 6.867459 3.268471 5.713823 2.112502 1.028114 2.488004 5.008460 4.961119 3.836929 4.093127 2.622875 2.587981 6.606099 7.600706 2.121125 5.840624 4.963486 6.004898 4.395516 3.802968 4.466901 4.609320 3.266873 1.948104 5.845741 7.705090 8.598192 7.539650 0.000000 10.347173 2.534223 9.095431 4.457721 3.262288 1.016567 8.293799 7.894781 7.217731 6.864526 6.083785 5.590488 10.078161 11.037422 2.062509 9.072395 7.656337 8.851114 7.821318 6.935225 6.750705 7.430762 6.681429 5.430476 9.110444 11.141265 12.044558 10.870756 3.501377 0.000000 8.996642 3.263013 7.980337 3.944974 2.561042 1.017891 7.254420 7.153640 6.006612 6.229475 4.872804 4.779291 8.813271 9.769514 2.147792 8.025658 7.022584 8.187751 6.444319 5.812217 6.398328 6.739970 5.422003 4.037472 8.100308 9.768631 10.790510 9.706017 2.278318 1.752949 0.000000 1.6039068 0.2134096 0.2034660 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= 175 175 175 175 175 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 38038 LenC2= 6628 LenP2D= 21949. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.92D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 176 177 177 177 177 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -720.692014746604 -720.539380006225 0.152634740379 -720.966338587316 -0.426958581092 -721.013954738795 -0.047616151479 -721.079190159367 -0.065235420572 -721.089721937776 -0.010531778408 -721.090619678124 -0.000897740349 -721.090736644633 -0.000116966508 -721.090743286666 -0.000006642033 -721.090798921237 -0.000055634571 -721.090798124656 0.000000796581 -721.090799383426 -0.000001258770 -721.090799418802 -0.000000035376 -721.090799446045 -0.000000027243 -721.090799447607 -0.000000001563 -721.090799447769 -0.000000000162 -721.090799447785 -0.000000000016 -721.090799447812 -0.000000000027 -721.090799448 18 7.182016747438e+02 -3.658875642313e+03 1.231908308438e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 402653184 MDV= 263863486 LenX= 263863486 LenY= 263829921 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.33182867e-02 1.44180837e+00 4.50307360e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.031006509 0.015944250 -0.060206554 0.015602644 -0.059489358 0.018274301 0.000125510 0.002468730 -0.012470831 0.008006967 -0.010334339 -0.005880095 0.009650433 0.002191879 0.010287500 -0.006101944 -0.007032380 -0.003973308 -0.010365822 -0.000816927 -0.006633651 -0.005661331 -0.006577628 -0.009431307 -0.005735966 0.008000123 -0.009899802 0.006946261 -0.008749832 0.004487018 0.006607070 0.006620780 0.004948620 -0.004685067 -0.006674806 0.002803367 0.035638480 -0.014221077 0.045841398 -0.015149774 0.000809456 0.009122809 -0.009958228 0.063786603 -0.019167625 0.004512157 -0.000300333 0.015573325 0.001331570 0.001620849 0.001537859 -0.001229343 0.002064878 0.000079157 -0.000845846 -0.001961659 0.000134891 0.001299113 -0.001493013 0.000577086 -0.000386086 0.007949234 0.001261887 -0.003764794 0.000304298 0.001761414 -0.000975762 -0.000733723 -0.000268122 -0.000637197 0.001242503 -0.000120634 -0.000600692 -0.002440534 0.008924046 0.001811762 0.000087628 -0.002134992 0.002655624 -0.004846779 0.001998837 0.004185845 0.003068893 0.003481687 0.003184362 0.002871445 -0.001271043 0.003117954 -0.003806184 0.006407808 -0.007571392 0.010447024 -0.006045044 0.063786603 0.014562103 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -721.106072539760 -721.106085065978 -0.000012526218 -721.106085099965 -0.000000033988 -721.106085096097 0.000000003869 -721.106085116387 -0.000000020291 -721.106085117097 -0.000000000710 -721.106085117125 -0.000000000028 -721.106085117114 0.000000000012 -721.106085117 8 7.177133154669e+02 -3.659321091735e+03 1.232447394162e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 402653184 MDV= 263863486 LenX= 263863486 LenY= 263829921 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= 16653 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 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 -18.730081 -18.723694 -14.054720 -14.035119 -14.030223 -14.019953 -10.027779 -10.002799 -9.948537 -9.945147 -9.920481 -9.911763 -9.909937 -9.906744 -9.906433 -0.964013 -0.944268 -0.913793 -0.849225 -0.832439 -0.781109 -0.738354 -0.693275 -0.680875 -0.649931 -0.585446 -0.568264 -0.548125 -0.543232 -0.523353 -0.508049 -0.479514 -0.452914 -0.438606 -0.430582 -0.417424 -0.405243 -0.397542 -0.389603 -0.384776 -0.368851 -0.363389 -0.352871 -0.345847 -0.342236 -0.332008 -0.325540 -0.314740 -0.307348 -0.295440 -0.292577 -0.225805 -0.224445 -0.219397 -0.206310 -0.201199 -0.199094 -0.043029 -0.023111 0.019620 0.020627 0.039413 0.069283 0.084671 0.092682 0.099209 0.102320 0.104948 0.116409 0.117842 0.125850 0.137742 0.145409 0.151527 0.155986 0.163041 0.165319 0.167760 0.171721 0.183248 0.183911 0.192034 0.200348 0.211075 0.220495 0.232732 0.244195 0.248443 0.256129 0.262585 0.272604 0.280359 0.287161 0.295116 0.301077 0.309220 0.317848 0.327485 0.350035 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1.572088 1.522973 1.611394 1.665748 1.544336 1.499246 1.491784 1.213475 1.555351 1.233473 1.329176 1.198655 1.134365 1.085891 1.311303 1.264277 1.358798 1.248757 1.301958 2.298753 1.925640 1.513908 1.334733 1.313474 1.442105 1.373926 1.529393 1.925523 1.975815 1.963833 2.393076 2.323293 1.818266 1.878625 2.093635 2.280322 1.454110 1.287094 1.390868 1.111831 1.265096 1.556140 1.210196 1.311966 1.307418 1.193367 1.341035 1.309495 1.604367 1.620176 1.672693 1.591174 1.270551 1.205098 1.344292 1.504888 1.486054 1.464290 1.413938 1.454078 1.374687 1.414753 1.764071 1.472843 1.312601 1.390255 1.321208 1.395973 1.318897 1.422177 1.462143 1.496026 1.767505 2.249918 1.876387 1.801983 1.864607 1.731437 2.474689 2.021665 2.149066 2.688336 2.061594 2.486228 2.356041 2.127289 2.376203 2.086771 2.415648 3.065648 3.089715 2.363282 2.070837 2.283513 3.377048 2.102803 1.990907 1.987140 2.107740 2.095093 2.065628 2.149072 1.999138 1.946379 2.537555 2.469997 2.627413 2.677474 2.661591 2.603608 2.975677 2.958827 2.848692 2.880164 2.844031 2.988809 2.942250 2.826107 2.982377 2.836910 2.978540 2.916423 3.017312 2.612495 2.657824 2.637139 2.707755 2.682959 2.793539 2.720611 2.711890 2.820901 2.923153 2.681082 2.779605 3.098701 3.137068 3.605419 3.497482 3.248867 3.788306 5.076884 5.113397 57.397478 57.408886 57.421021 57.413610 57.389033 57.411768 57.388831 57.362994 57.389113 80.084638 80.078760 80.073418 80.052476 105.847606 105.846322 7.177133154669D+02 PT6087.800S 2018-02-21T21:04:19.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O N N N N C C C C C C C C C H H H H H H H H H H H H H H H H -0.241413 -0.202512 -0.395552 0.056727 -0.409028 -0.629088 -0.076218 -0.420442 -0.392220 -0.532304 -0.556707 0.133855 0.239121 -0.805026 0.253398 0.272929 0.216686 0.227108 0.232946 0.213995 0.259112 0.198534 0.230289 0.206072 0.296901 0.261073 0.238691 0.234837 0.270314 0.326249 0.291673 0.00000 -14.01995 -10.02778 -10.00280 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162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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 -18.73008 -18.72369 -14.05472 -14.03512 -14.03022 -14.01995 -10.02778 -10.00280 -9.94854 -9.94515 -9.92048 -9.91176 -9.90994 -9.90674 -9.90643 -0.96401 -0.94427 -0.91379 -0.84923 -0.83244 -0.78111 -0.73835 -0.69327 -0.68088 -0.64993 -0.58545 -0.56826 -0.54813 -0.54323 -0.52335 -0.50805 -0.47951 -0.45291 -0.43861 -0.43058 -0.41742 -0.40524 -0.39754 -0.38960 -0.38478 -0.36885 -0.36339 -0.35287 -0.34585 -0.34224 -0.33201 -0.32554 -0.31474 -0.30735 -0.29544 -0.29258 -0.22581 -0.22444 -0.21940 -0.20631 -0.20120 -0.19909 -0.04303 -0.02311 0.01962 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0.226337 0.225980 0.262133 0.211442 0.261639 0.194586 0.237181 0.200261 0.301755 0.252275 0.255024 0.208992 0.261368 0.343438 0.298491 0.00000 -5.30012823e-01 1.06156658e+00 8.27304101e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3472 2.6982 2.1028 3.6766 -108.3385 -84.5477 -88.5113 34.4706 -11.9445 3.7903 -14.5394 9.2515 5.2879 34.4706 -11.9445 3.7903 31.3073 5.3181 -21.8949 33.3846 69.8442 44.2534 -8.8594 -7.5105 -0.4255 -2.1480 -5649.3577 -612.9933 -378.2530 701.5477 -239.0433 52.7075 -2.5270 -30.1586 -15.0925 -1010.4574 -1030.1077 -177.2582 80.4544 -17.0852 -18.6361 0 -721.1060851 7.115E-9 6.248E-6 -10.809656,6.8782357,3.9314204,25.628049,-8.8804567,2.8180191 C01 [X(C9H16N4O2)] -0.5300128 1.0615666 0.8273041 @ 0.000002686 0.000001388 0.000006341 0.000000533 0.000005629 -0.000005537 -0.000010036 0.000001154 0.000019635 -0.000008383 0.000006271 -0.000002273 -0.000002601 -0.000013365 0.000000458 -0.000006302 0.000006040 0.000003777 0.000006891 -0.000004802 -0.000013859 -0.000006622 0.000002056 -0.000001802 0.000003001 0.000001180 0.000006205 0.000002652 0.000003259 0.000001482 -0.000003189 -0.000000998 0.000009310 0.000004924 -0.000009847 -0.000013479 -0.000018405 0.000001191 0.000006330 0.000020873 0.000003572 -0.000005058 -0.000002257 -0.000014468 -0.000008050 -0.000004707 0.000002094 0.000007227 -0.000000434 -0.000002059 0.000003171 0.000000505 -0.000002331 0.000004436 0.000002270 0.000002200 -0.000000066 -0.000000179 -0.000001812 -0.000000500 -0.000003230 -0.000001950 0.000001118 0.000000915 -0.000000033 0.000003017 0.000000441 0.000004547 -0.000003803 0.000000996 0.000000739 -0.000001312 0.000003612 0.000002921 -0.000002958 0.000000723 0.000003594 0.000000211 -0.000004727 0.000003244 0.000006938 -0.000001075 0.000003534 0.000002144 0.000010178 0.000002709 -0.000006552 0.000007177 -0.000005187 -0.000008620 0.000003772 -0.000000469 -0.000007932 196.12189999999993 AuxInfo=1/0/N:14,8,9,10,11,13,7,12,15,6,3,4,5,1,2/E:(2,3)(4,5)/CRV:6.3,8.3,9.3,12.2,14.1,15.1/rA:31O1O1NN2NNCCCCCC3C3CC3HHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s7;s8;s9;s4s10s11;s1s3;s13;s2s5s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s14;s14;s14;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000258753 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C9H16N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 196.12189999999993 0 1 AuxInfo=1/0/N:14,8,9,10,11,13,7,12,15,6,3,4,5,1,2/E:(2,3)(4,5)/CRV:6.3,8.3,9.3,12.2,14.1,15.1/rA:31O1O1NN2NNCCCCCC3C3CC3HHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s7;s8;s9;s4s10s11;s1s3;s13;s2s5s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s14;s14;s14;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31368.inp" -scrdir="/scratch/" chk=000258753-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000258753 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 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000292 0.000062 0.214338 0.030872 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.321580e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 988.0542478743 182 424 182 57 57 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 31 31 31 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 0 196.12189999999993 AuxInfo=1/0/N:14,8,9,10,11,13,7,12,15,6,3,4,5,1,2/E:(2,3)(4,5)/CRV:6.3,8.3,9.3,12.2,14.1,15.1/rA:31O1O1NN2NNCCCCCC3C3CC3HHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s7;s8;s9;s4s10s11;s1s3;s13;s2s5s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s14;s14;s14;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.417515 0.000000 2.321320 7.770127 0.000000 6.667267 2.816269 4.954964 0.000000 7.274937 2.370760 5.853868 1.386547 0.000000 9.341138 2.331922 8.120761 3.627825 2.339516 0.000000 2.845362 6.947516 1.482442 4.207268 5.094708 7.341437 0.000000 4.317828 6.159541 2.481072 3.561185 4.729974 7.024264 1.545943 0.000000 3.253606 6.271991 2.510321 3.654538 4.160509 6.234934 1.551951 2.549953 0.000000 5.208603 5.028714 3.103477 2.406826 3.705185 6.018598 2.576627 1.554669 2.991886 0.000000 4.349434 5.184139 3.116472 2.561330 2.955643 5.083913 2.579296 2.999429 1.554773 2.571437 0.000000 5.384076 4.131091 3.644937 1.316375 2.337984 4.676780 2.968357 2.538840 2.532874 1.518623 1.524228 0.000000 1.270505 8.963276 1.385572 6.155858 6.904336 9.077828 2.508341 3.776252 3.220968 4.470840 3.995851 4.841003 0.000000 2.453581 9.907387 2.469991 7.120984 7.888428 10.043067 3.869335 4.903706 4.591423 5.362312 5.059509 5.832474 1.527109 0.000000 8.680212 1.256107 7.222485 2.417146 1.416716 1.399303 6.422857 5.897475 5.526957 4.819246 4.371930 3.621541 8.308066 9.274891 0.000000 2.603268 7.764245 2.088609 5.119362 5.957931 8.132942 1.106719 2.188459 2.161203 3.528942 3.512023 3.953317 2.658238 4.107645 7.250867 0.000000 4.913163 5.916197 3.416464 3.588128 4.673595 6.837789 2.161494 1.105979 2.813525 2.177180 3.399371 2.836495 4.600931 5.854402 5.718223 2.452525 0.000000 4.572185 6.960245 2.688953 4.456990 5.711127 8.009115 2.190303 1.107006 3.513198 2.199040 4.005940 3.495007 3.913431 4.850620 6.820557 2.555492 1.779757 0.000000 2.644872 7.143149 2.710452 4.592499 4.910564 6.821657 2.176083 3.498177 1.103881 3.993433 2.199336 3.491019 2.918944 4.273559 6.284064 2.491431 3.811315 4.340484 0.000000 3.980586 6.038443 3.440457 3.686099 4.079754 5.999272 2.168378 2.816980 1.107468 3.389769 2.189085 2.834047 4.144605 5.588857 5.325071 2.428882 2.627819 3.825586 1.783801 0.000000 6.242149 4.622043 4.114401 2.455409 3.841508 6.013840 3.529889 2.202963 3.964958 1.102802 3.496138 2.143706 5.497305 6.337125 4.692375 4.360861 2.482241 2.574601 5.014605 4.168688 0.000000 5.132742 5.648757 2.865704 3.073973 4.294676 6.576743 2.906781 2.197228 3.466360 1.112459 2.909500 2.158152 4.181681 4.783638 5.420213 3.921401 3.095756 2.500886 4.296136 4.124396 1.777520 0.000000 4.128168 5.821580 2.829997 3.216390 3.629663 5.684763 2.862380 3.425002 2.178509 2.880382 1.109588 2.155881 3.573487 4.369003 5.016183 3.859511 4.091709 4.256743 2.489162 3.092507 3.874773 2.779497 0.000000 4.972015 4.986520 4.103477 2.786919 2.624472 4.415256 3.523788 4.000462 2.180097 3.539411 1.107186 2.211488 4.801635 5.856450 3.978189 4.323390 4.220536 5.050228 2.523657 2.497054 4.338280 3.925384 1.774239 0.000000 3.226402 7.631221 1.021193 4.856303 5.867843 8.163417 2.165674 2.578836 3.188685 2.825856 3.383869 3.605740 2.085445 2.598556 7.183577 2.914720 3.657023 2.585999 3.542658 4.124989 3.749191 2.261671 2.934761 4.435866 0.000000 2.758397 10.235441 3.209221 7.503737 8.111428 10.139809 4.529470 5.682646 4.935152 6.009066 5.284117 6.247710 2.157620 1.103560 9.500763 4.808130 6.610199 5.773284 4.426987 5.961071 7.031731 5.420290 4.489790 5.921650 3.394978 0.000000 2.773962 10.845081 3.184718 8.039979 8.862811 11.050272 4.486593 5.488999 5.370471 6.136983 6.014680 6.738473 2.155500 1.103846 10.249786 4.493561 6.387522 5.269976 5.031950 6.284022 7.059603 5.593692 5.404985 6.831323 3.349076 1.775529 0.000000 3.372008 9.604152 2.587983 6.868676 7.722771 9.903085 4.069991 4.805653 4.883495 5.028433 5.086462 5.634341 2.215576 1.104121 9.060522 4.508667 5.851403 4.657034 4.771922 5.919137 5.920058 4.268709 4.304580 5.960734 2.266693 1.796171 1.795160 0.000000 6.867459 3.268472 5.713823 2.112502 1.028114 2.488004 5.008460 4.961119 3.836930 4.093127 2.622875 2.587980 6.606099 7.600705 2.121125 5.840624 4.963486 6.004898 4.395516 3.802968 4.466901 4.609320 3.266873 1.948105 5.845741 7.705090 8.598192 7.539650 0.000000 10.347172 2.534223 9.095432 4.457721 3.262288 1.016567 8.293800 7.894781 7.217732 6.864526 6.083785 5.590488 10.078162 11.037422 2.062509 9.072396 7.656337 8.851114 7.821318 6.935226 6.750705 7.430763 6.681430 5.430477 9.110445 11.141266 12.044558 10.870756 3.501377 0.000000 8.996641 3.263014 7.980338 3.944974 2.561041 1.017892 7.254419 7.153639 6.006612 6.229475 4.872804 4.779290 8.813271 9.769514 2.147792 8.025658 7.022584 8.187750 6.444318 5.812217 6.398328 6.739970 5.422003 4.037472 8.100308 9.768630 10.790510 9.706016 2.278318 1.752950 0.000000 C9H16N4O2 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 0 196.12189999999993 AuxInfo=1/0/N:14,8,9,10,11,13,7,12,15,6,3,4,5,1,2/E:(2,3)(4,5)/CRV:6.3,8.3,9.3,12.2,14.1,15.1/rA:31O1O1NN2NNCCCCCC3C3CC3HHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s7;s8;s9;s4s10s11;s1s3;s13;s2s5s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s14;s14;s14;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6039065 0.2134096 0.2034660 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 38038 LenC2= 6628 LenP2D= 21949. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.92D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 177 177 177 177 177 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -720.704365171642 -720.430377435247 0.273987736395 -720.962818472393 -0.532441037146 -721.073065053468 -0.110246581075 -721.090046565292 -0.016981511825 -721.104591008053 -0.014544442761 -721.105785020479 -0.001194012426 -721.105870642166 -0.000085621686 -721.105881392325 -0.000010750159 -721.105883759770 -0.000002367445 -721.106093645495 -0.000209885725 -721.106094027253 -0.000000381758 -721.106093885851 0.000000141402 -721.106094249835 -0.000000363984 -721.106094263505 -0.000000013670 -721.106094263957 -0.000000000452 -721.106094264128 -0.000000000171 -721.106094264151 -0.000000000023 -721.106094264159 -0.000000000008 -721.106094264 19 7.177132536148e+02 -3.659320769928e+03 1.232447174174e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854155. IVT= 120472 IEndB= 120472 NGot= 402653184 MDV= 263863182 LenX= 263863182 LenY= 263829617 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= 16653 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141742853. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 7.42D-15 1.04D-09 XBig12= 2.87D+02 1.26D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 7.42D-15 1.04D-09 XBig12= 1.03D+02 2.85D+00. 93 vectors produced by pass 2 Test12= 7.42D-15 1.04D-09 XBig12= 2.03D-01 4.28D-02. 93 vectors produced by pass 3 Test12= 7.42D-15 1.04D-09 XBig12= 1.22D-04 8.34D-04. 55 vectors produced by pass 4 Test12= 7.42D-15 1.04D-09 XBig12= 1.01D-08 8.61D-06. 5 vectors produced by pass 5 Test12= 7.42D-15 1.04D-09 XBig12= 3.93D-13 4.80D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 432 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 198.311 1.043 122.416 2.684 4.516 95.465 298.352 -16.335 226.974 -2.517 21.300 164.038 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1466.200S 2018-02-21T21:10:55.000+01:00 -18.73008 -18.72369 -14.05472 -14.03512 -14.03024 -14.01995 -10.02778 -10.00280 -9.94855 -9.94515 -9.92048 -9.91177 -9.90993 -9.90675 -9.90643 -0.96401 -0.94427 -0.91379 -0.84923 -0.83244 -0.78111 -0.73836 -0.69327 -0.68087 -0.64993 -0.58545 -0.56827 -0.54813 -0.54323 -0.52335 -0.50805 -0.47951 -0.45291 -0.43861 -0.43059 -0.41743 -0.40524 -0.39754 -0.38960 -0.38478 -0.36886 -0.36339 -0.35287 -0.34585 -0.34224 -0.33201 -0.32554 -0.31474 -0.30735 -0.29544 -0.29258 -0.22581 -0.22444 -0.21940 -0.20631 -0.20120 -0.19909 -0.04304 -0.02312 0.01962 0.02063 0.03941 0.06928 0.08467 0.09268 0.09921 0.10231 0.10494 0.11641 0.11784 0.12584 0.13775 0.14540 0.15152 0.15598 0.16304 0.16531 0.16775 0.17172 0.18325 0.18390 0.19203 0.20035 0.21107 0.22049 0.23273 0.24418 0.24842 0.25613 0.26258 0.27260 0.28035 0.28716 0.29511 0.30107 0.30921 0.31784 0.32749 0.35002 0.36460 0.36772 0.37878 0.38177 0.39002 0.39699 0.40515 0.42652 0.43655 0.44753 0.45361 0.46435 0.47415 0.48370 0.50381 0.50858 0.52314 0.52801 0.53343 0.53651 0.57575 0.59283 0.59925 0.62153 0.63350 0.64044 0.66795 0.68200 0.70802 0.75246 0.76307 0.78839 0.79734 0.79997 0.81462 0.82948 0.84457 0.86255 0.87291 0.90493 0.92533 0.94208 0.94570 0.95839 0.98364 0.99769 1.03755 1.04113 1.05556 1.06054 1.08334 1.11019 1.11551 1.13398 1.15969 1.17698 1.18675 1.24119 1.25009 1.28191 1.30550 1.32940 1.35219 1.42671 1.44880 1.50680 1.65762 1.67597 22.35155 22.39311 22.42420 22.55945 22.60518 22.60964 22.64181 22.64411 22.67825 31.42674 31.44226 31.47975 31.52878 41.54840 41.55412 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 O O N N N N C C C C C C C C C H H H H H H H H H H H H H H H H -0.278079 -0.252642 -0.403928 0.045252 -0.403357 -0.652826 -0.043179 -0.475958 -0.414554 -0.530339 -0.532745 0.159166 0.251319 -0.778763 0.296361 0.273438 0.226340 0.225970 0.262157 0.211445 0.261607 0.194526 0.237148 0.200231 0.301764 0.252293 0.255041 0.209000 0.261377 0.343439 0.298495 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 O O N N N N C C C C C C C C C -0.278079 -0.252642 -0.102163 0.045252 -0.141980 -0.010892 0.230259 -0.023648 0.059048 -0.074206 -0.095365 0.159166 0.251319 -0.062429 0.296361 0.00000 5.00212328e-01 -1.13346268e+00 7.46219100e-01 1.98311276e+02 1.04254161e+00 1.22415673e+02 2.68380665e+00 4.51597534e+00 9.54645280e+01 -10.2210 -4.1502 0.0007 0.0010 0.0012 14.3398 18.5044 31.1169 41.3605 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.2690 30.1841 40.6588 69.9123 78.7562 91.4760 123.4285 139.4309 181.3856 198.3544 241.4904 282.7983 311.6742 352.0170 358.0575 380.8803 419.5001 438.3068 469.3646 488.2777 510.6681 529.1012 551.5560 579.3421 591.8810 601.8105 633.4403 701.0380 710.1131 769.5425 776.4170 839.6479 891.1678 913.5991 929.8440 958.4892 965.2523 978.5376 1012.9101 1040.8509 1041.1022 1042.2095 1085.0307 1093.0735 1117.9318 1132.5398 1158.9265 1209.1566 1242.0456 1258.1511 1270.1988 1292.7612 1297.6601 1313.2644 1322.4245 1340.1900 1354.8717 1363.3675 1387.3744 1448.3435 1449.9756 1454.1183 1460.2015 1466.9813 1472.3000 1478.1212 1487.1261 1602.3224 1613.3695 1622.2992 1682.7975 2938.5054 2966.5272 2991.8489 2994.7728 2995.7739 3016.2644 3025.0337 3054.3067 3072.6622 3075.1057 3096.0735 3098.4204 3411.5116 3537.8507 3548.4702 3696.7934 4.8869 4.0287 4.8742 1.8396 1.9591 3.0849 4.2080 3.6579 4.2266 3.2745 1.4104 3.9444 2.3402 2.7611 2.6401 2.5718 2.1765 2.6641 2.0296 1.3102 1.3881 2.0157 2.7278 2.5309 3.5982 3.2503 4.1668 2.6405 8.6100 1.5687 3.4905 3.0465 2.7407 2.6005 2.6021 1.9581 2.1452 2.5944 1.7298 2.2567 1.6549 2.3229 2.2215 1.4460 2.2442 1.6236 1.5161 1.4259 1.6081 1.6559 1.7089 2.4673 1.3403 1.8597 1.5949 1.4652 1.5077 1.2933 1.2344 1.1444 1.0465 1.3247 1.1076 1.1017 1.1218 1.4381 1.7325 1.2288 6.2950 7.6830 5.4981 1.0695 1.0602 1.0633 1.0366 1.0658 1.0866 1.0928 1.1012 1.1006 1.0917 1.0997 1.0988 1.0746 1.0460 1.0778 1.1034 0.0010 0.0022 0.0047 0.0053 0.0072 0.0152 0.0378 0.0419 0.0819 0.0759 0.0485 0.1859 0.1339 0.2016 0.1994 0.2198 0.2257 0.3016 0.2634 0.1840 0.2133 0.3325 0.4889 0.5005 0.7427 0.6936 0.9851 0.7646 2.5580 0.5473 1.2397 1.2655 1.2824 1.2788 1.3256 1.0599 1.1776 1.4637 1.0456 1.4405 1.0569 1.4866 1.5409 1.0179 1.6525 1.2270 1.1998 1.2283 1.4617 1.5444 1.6245 2.4294 1.3297 1.8897 1.6433 1.5505 1.6307 1.4164 1.3999 1.4144 1.2963 1.6503 1.3914 1.3969 1.4327 1.8512 2.2574 1.8587 9.6541 11.9136 9.1734 5.4410 5.4974 5.6076 5.4776 5.6359 5.8246 5.8921 6.0528 6.1223 6.0824 6.2107 6.2149 7.3684 7.7137 7.9958 8.8844 20.2912 1.1263 13.0988 4.3066 5.2494 4.8120 3.8023 0.0762 0.3514 8.9986 6.2928 2.4093 16.6099 3.1123 20.1717 7.9976 54.9648 6.9422 103.0429 147.0428 96.1742 16.1089 32.0286 55.9050 10.4303 2.0033 9.5517 13.6257 19.0584 1.5784 1.4767 1.2374 4.8409 6.0141 2.5209 9.3085 12.4049 2.2867 1.0374 17.9667 12.8729 10.9981 96.5056 34.0270 49.0276 15.6229 4.5478 61.4384 59.4119 18.4895 19.5298 253.9583 10.5403 96.4249 7.4343 6.7970 5.5821 4.1084 68.8807 42.4241 15.3666 212.6037 13.1943 34.4010 50.3901 185.9648 309.7450 133.5143 175.0374 2.1008 327.0640 48.0268 24.8974 26.7077 14.3224 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