Gaussian 09 GINC-KIMIK2035 CBGUSER 000216656 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 247.14336099999986 0 1 AuxInfo=1/0/N:15,16,14,12,13,10,11,8,7,9,5,6,3,4,2,1/E:(1,2)(4,5)(6,7)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.1,15.4,16.1/rA:29S1P4OOOO1CC3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:s1;s2;s2;;;s2;s7;s5s6s7;s8;s8;s10;s11;s12s13;s3;s4;s7;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25010.inp" -scrdir="/scratch/" chk=000216656.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000216656 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 32 31 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 2 3 4 5 5 6 7 7 7 8 8 10 10 11 11 12 12 13 13 14 15 15 15 16 16 16 2 3 4 7 15 16 9 29 9 8 9 17 10 11 12 18 13 19 14 20 14 21 22 23 24 25 26 27 28 1.8881 1.6526 1.6646 1.9 1.4472 1.4481 1.3884 0.9952 1.2043 1.503 1.4899 1.131 1.4058 1.4031 1.3964 1.0891 1.3975 1.0957 1.3989 1.0888 1.3978 1.0897 1.0884 1.101 1.0962 1.1 1.1001 1.0967 1.0991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 3 3 4 2 2 9 2 2 2 8 8 9 7 7 10 5 5 6 8 8 12 8 8 13 10 10 14 11 11 14 12 12 13 3 3 3 23 23 24 4 4 4 26 26 27 2 2 2 2 2 2 3 4 5 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 3 4 7 4 7 7 15 16 29 8 9 17 9 17 17 10 11 11 6 7 7 12 18 18 13 19 19 14 20 20 14 21 21 13 22 22 23 24 25 24 25 25 26 27 28 27 28 28 109.3305 119.7705 119.2736 103.0873 107.3583 96.139 117.3043 115.7552 112.3851 104.8101 110.5167 107.5534 114.9691 109.7644 108.9443 118.5466 121.7148 119.7364 119.0292 108.4835 132.4861 119.9757 120.3865 119.6351 119.8878 120.4901 119.6219 120.2357 119.7882 119.9761 120.3613 119.5432 120.095 119.803 120.0846 120.1122 102.0576 112.2216 110.1921 109.9698 109.7977 112.1395 101.9451 111.3087 111.3596 110.3315 109.9634 111.5406 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 4 7 1 3 7 1 1 1 3 3 3 4 4 4 2 2 2 2 2 2 29 29 2 2 9 9 17 17 2 2 8 8 17 17 7 7 11 11 7 7 10 10 8 8 18 18 8 8 19 19 10 10 20 20 11 11 21 21 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 15 15 15 16 16 16 9 9 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 16 16 16 8 9 17 8 9 17 8 9 17 23 24 25 26 27 28 6 7 10 11 10 11 10 11 5 6 5 6 5 6 12 18 12 18 13 19 13 19 14 20 14 20 14 21 14 21 13 22 13 22 12 22 12 22 -173.5293 -45.0835 55.735 28.9127 -92.7216 157.8229 46.0283 -78.3844 162.8036 170.9747 46.562 -72.2501 -83.2283 152.359 33.5469 168.1786 50.4998 -75.2328 -179.7151 62.6573 -62.4924 -0.3434 -179.9888 93.4365 -86.0179 -145.0285 35.5171 -21.8085 158.7371 -100.3829 80.0376 141.2368 -38.3427 17.5805 -161.999 -179.4574 -0.0521 0.0081 179.4133 179.4617 -0.3824 0.0137 -179.8304 -0.0551 179.8979 -179.4649 0.4882 0.0115 -179.7206 179.857 0.1248 0.0802 179.9104 -179.8728 -0.0426 -0.0583 -179.8885 179.6724 -0.1578 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 146 174 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 29 29 29 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= 8515 NPrTT= 41989 LenC2= 7783 LenP2D= 24732. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 9.27D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00123 0.00331 0.00493 0.00951 0.01028 0.01614 0.01861 0.02057 0.02083 0.02098 0.02109 0.02116 0.02119 0.02123 0.02130 0.02355 0.02919 0.04125 0.04870 0.05665 0.06119 0.07039 0.09787 0.10018 0.10062 0.10664 0.10738 0.12763 0.14934 0.15778 0.15879 0.15976 0.16000 0.16001 0.16003 0.16004 0.16013 0.16028 0.16213 0.16503 0.17189 0.17605 0.19154 0.20077 0.21503 0.22011 0.22022 0.22942 0.23733 0.24876 0.25198 0.27267 0.28717 0.29986 0.31310 0.33552 0.33659 0.33756 0.33864 0.34028 0.34077 0.34115 0.34497 0.34848 0.34933 0.34984 0.35117 0.37075 0.38717 0.40330 0.41278 0.41642 0.42507 0.44788 0.45424 0.45786 0.45960 0.47027 0.48354 0.49124 0.99991 RFO step: Lambda=-4.24681723D-08. 1 2 0.00106428 0.00000065 0.00000053 0.00000004 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 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 3.87731 3.29761 3.31031 3.65812 2.80672 2.79466 2.65609 1.88205 2.35489 2.86866 2.87154 2.08349 2.68098 2.68164 2.66739 2.07173 2.66843 2.06597 2.67258 2.07029 2.67182 2.07006 2.07077 2.07992 2.08710 2.08668 2.07956 2.08707 2.08855 1.93986 2.05481 2.10231 1.82285 1.84033 1.66572 2.09401 2.07476 1.90433 1.94031 1.89883 1.78663 2.00999 1.92962 1.88442 2.06905 2.12888 2.08516 2.13362 1.91741 2.23215 2.10227 2.08776 2.09314 2.09197 2.09083 2.10037 2.09376 2.09169 2.09773 2.10365 2.08559 2.09394 2.08949 2.09638 2.09731 1.81968 1.93735 1.92617 1.92318 1.92034 1.93411 1.82896 1.93198 1.93071 1.92828 1.92801 1.91468 -2.92751 -0.69455 1.04980 0.41506 -1.74560 2.66132 0.95530 -1.27597 3.01589 -3.11786 0.93406 -1.05726 -1.25679 2.79513 0.80380 2.91207 0.84174 -1.30964 -2.85579 1.34837 -0.77775 -0.03411 3.10591 1.79194 -1.33501 -2.32161 0.83463 -0.18008 2.97615 -1.70002 1.43989 2.39192 -0.75135 0.22643 -2.91685 -3.13947 -0.00312 -0.01214 3.12421 3.13921 -0.00796 0.01239 -3.13478 0.00469 -3.13622 -3.13164 0.01064 -0.00530 3.14023 -3.14128 0.00424 0.00252 -3.14108 -3.13975 -0.00017 -0.00221 3.14140 3.13544 -0.00414 -0.00003 -0.00002 0.00002 0.00004 0.00001 0.00006 -0.00002 -0.00001 -0.00010 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00008 -0.00001 0.00013 0.00029 0.00001 0.00003 -0.00006 -0.00003 -0.00007 -0.00004 -0.00009 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00008 -0.00010 -0.00003 0.00006 -0.00002 0.00000 -0.00017 -0.00015 0.00003 -0.00020 -0.00010 -0.00009 0.00023 0.00004 0.00009 0.00000 0.00002 -0.00002 0.00013 -0.00013 0.00000 0.00001 0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00002 -0.00003 0.00003 0.00006 -0.00009 0.00001 -0.00002 -0.00006 -0.00001 0.00003 -0.00001 0.00007 0.00045 0.00042 0.00044 -0.00035 -0.00044 -0.00043 -0.00039 -0.00046 -0.00048 -0.00032 -0.00039 -0.00041 -0.00025 -0.00033 -0.00034 0.00072 0.00065 0.00064 0.00139 0.00140 0.00136 -0.00006 -0.00009 -0.00058 -0.00049 -0.00070 -0.00061 -0.00038 -0.00029 0.00016 0.00013 0.00034 0.00030 0.00005 0.00002 0.00009 0.00015 0.00001 0.00006 -0.00007 0.00000 0.00002 0.00009 -0.00002 0.00000 -0.00007 -0.00005 -0.00003 -0.00002 -0.00011 -0.00009 0.00000 -0.00001 -0.00002 -0.00003 0.00002 0.00003 0.00000 0.00002 -0.00013 -0.00005 0.00002 0.00016 0.00001 0.00015 0.00001 0.00001 -0.00005 0.00000 0.00006 -0.00004 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00007 -0.00001 0.00003 0.00002 0.00010 -0.00006 0.00006 0.00012 0.00015 -0.00008 0.00006 -0.00005 0.00003 -0.00001 0.00004 -0.00002 0.00003 -0.00001 -0.00005 0.00007 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00011 -0.00006 0.00004 0.00007 0.00000 0.00005 0.00003 -0.00009 0.00002 0.00001 0.00003 0.00000 0.00028 0.00024 0.00021 -0.00041 -0.00032 -0.00042 -0.00017 -0.00019 -0.00025 -0.00015 -0.00017 -0.00022 -0.00013 -0.00015 -0.00020 0.00075 0.00076 0.00071 0.00034 0.00035 0.00040 -0.00010 -0.00004 -0.00010 -0.00024 -0.00006 -0.00020 0.00002 -0.00013 0.00039 0.00045 0.00043 0.00049 0.00038 0.00044 -0.00003 -0.00013 0.00011 0.00001 0.00009 0.00001 -0.00006 -0.00014 -0.00008 -0.00007 0.00002 0.00003 -0.00001 -0.00002 0.00006 0.00006 0.00001 0.00004 -0.00001 0.00003 0.00004 0.00001 0.00004 0.00001 -0.00004 -0.00006 0.00015 0.00046 0.00002 0.00018 -0.00005 -0.00002 -0.00012 -0.00004 -0.00003 -0.00006 -0.00001 0.00003 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00004 0.00001 0.00000 -0.00003 0.00000 0.00000 -0.00010 0.00001 0.00008 0.00009 -0.00006 -0.00012 -0.00003 0.00018 -0.00028 -0.00004 -0.00014 0.00026 0.00003 0.00013 -0.00002 0.00004 -0.00003 0.00007 -0.00006 -0.00001 0.00002 0.00003 -0.00005 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00008 -0.00009 0.00007 0.00013 -0.00009 0.00006 0.00001 -0.00015 0.00001 0.00004 0.00003 0.00007 0.00072 0.00066 0.00064 -0.00075 -0.00076 -0.00085 -0.00056 -0.00066 -0.00073 -0.00046 -0.00056 -0.00063 -0.00038 -0.00048 -0.00055 0.00147 0.00141 0.00135 0.00173 0.00175 0.00177 -0.00016 -0.00013 -0.00068 -0.00073 -0.00076 -0.00082 -0.00036 -0.00041 0.00055 0.00058 0.00076 0.00079 0.00043 0.00046 0.00006 0.00001 0.00012 0.00007 0.00001 0.00001 -0.00004 -0.00005 -0.00010 -0.00007 -0.00005 -0.00002 -0.00004 -0.00003 -0.00004 -0.00003 0.00001 0.00003 -0.00002 0.00000 0.00006 0.00004 0.00005 0.00003 3.87726 3.29755 3.31046 3.65857 2.80674 2.79484 2.65603 1.88203 2.35476 2.86863 2.87151 2.08343 2.68096 2.68166 2.66739 2.07173 2.66841 2.06596 2.67257 2.07029 2.67183 2.07007 2.07077 2.07992 2.08706 2.08670 2.07956 2.08704 2.08854 1.93987 2.05471 2.10232 1.82293 1.84042 1.66566 2.09389 2.07473 1.90451 1.94003 1.89879 1.78649 2.01025 1.92965 1.88455 2.06903 2.12893 2.08514 2.13369 1.91736 2.23214 2.10229 2.08778 2.09310 2.09199 2.09082 2.10036 2.09375 2.09170 2.09773 2.10365 2.08558 2.09395 2.08948 2.09638 2.09732 1.81959 1.93726 1.92624 1.92331 1.92025 1.93417 1.82897 1.93183 1.93072 1.92832 1.92803 1.91474 -2.92679 -0.69390 1.05044 0.41431 -1.74636 2.66047 0.95474 -1.27663 3.01517 -3.11832 0.93350 -1.05789 -1.25717 2.79465 0.80326 2.91353 0.84314 -1.30829 -2.85407 1.35013 -0.77598 -0.03426 3.10579 1.79127 -1.33574 -2.32237 0.83381 -0.18044 2.97573 -1.69947 1.44047 2.39269 -0.75056 0.22686 -2.91639 -3.13940 -0.00311 -0.01202 3.12427 3.13922 -0.00795 0.01234 -3.13483 0.00459 -3.13629 -3.13169 0.01062 -0.00534 3.14019 -3.14132 0.00421 0.00253 -3.14105 -3.13978 -0.00018 -0.00215 3.14144 3.13549 -0.00412 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000013 0.004324 0.001064 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.778713e-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 1 2 2 2 3 4 5 5 6 7 7 7 8 8 10 10 11 11 12 12 13 13 14 15 15 15 16 16 16 2 3 4 7 15 16 9 29 9 8 9 17 10 11 12 18 13 19 14 20 14 21 22 23 24 25 26 27 28 2.0518 1.745 1.7517 1.9358 1.4853 1.4789 1.4055 0.9959 1.2462 1.518 1.5196 1.1025 1.4187 1.4191 1.4115 1.0963 1.4121 1.0933 1.4143 1.0956 1.4139 1.0954 1.0958 1.1006 1.1044 1.1042 1.1005 1.1044 1.1052 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 1 3 3 4 2 2 9 2 2 2 8 8 9 7 7 10 5 5 6 8 8 12 8 8 13 10 10 14 11 11 14 12 12 13 3 3 3 23 23 24 4 4 4 26 26 27 2 2 2 2 2 2 3 4 5 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 3 4 7 4 7 7 15 16 29 8 9 17 9 17 17 10 11 11 6 7 7 12 18 18 13 19 19 14 20 20 14 21 21 13 22 22 23 24 25 24 25 25 26 27 28 27 28 28 111.1459 117.7322 120.4537 104.4417 105.4434 95.4387 119.9781 118.8751 109.1101 111.1718 108.7948 102.3663 115.1642 110.559 107.9692 118.5477 121.976 119.471 122.2472 109.8598 127.893 120.4514 119.6196 119.9284 119.8612 119.7955 120.3425 119.9634 119.8453 120.1913 120.5301 119.4955 119.974 119.719 120.1139 120.167 104.2597 111.0021 110.3613 110.1899 110.0273 110.8164 104.7919 110.6941 110.6216 110.4825 110.4666 109.703 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 4 7 1 3 7 1 1 1 3 3 3 4 4 4 2 2 2 2 2 2 29 29 2 2 9 9 17 17 2 2 8 8 17 17 7 7 11 11 7 7 10 10 8 8 18 18 8 8 19 19 10 10 20 20 11 11 21 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 15 15 15 16 16 16 9 9 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 15 15 15 16 16 16 8 9 17 8 9 17 8 9 17 23 24 25 26 27 28 6 7 10 11 10 11 10 11 5 6 5 6 5 6 12 18 12 18 13 19 13 19 14 20 14 20 14 21 14 21 13 22 13 22 12 22 12 -167.7342 -39.795 60.1491 23.7811 -100.0157 152.4824 54.7344 -73.1077 172.798 -178.6402 53.5177 -60.5765 -72.009 160.1489 46.0546 166.849 48.228 -75.037 -163.6248 77.2561 -44.5617 -1.9542 177.9557 102.6706 -76.4906 -133.0182 47.8206 -10.318 170.5208 -97.4039 82.4995 137.0471 -43.0495 12.9734 -167.1232 -179.8782 -0.179 -0.6954 179.0038 179.8635 -0.4561 0.7098 -179.6098 0.2687 -179.6923 -179.4295 0.6094 -0.3034 179.9217 -179.9821 0.243 0.1444 -179.9708 -179.8946 -0.0098 -0.1266 179.9887 179.6473 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 247.14336099999986 AuxInfo=1/0/N:15,16,14,12,13,10,11,8,7,9,5,6,3,4,2,1/E:(1,2)(4,5)(6,7)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.1,15.4,16.1/rA:29S1P4OOOO1CC3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:s1;s2;s2;;;s2;s7;s5s6s7;s8;s8;s10;s11;s12s13;s3;s4;s7;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.888053 0.000000 2.891665 1.652648 0.000000 3.075171 1.664604 2.597692 0.000000 4.924589 3.533278 3.356732 4.395354 0.000000 4.029137 3.496372 3.832926 4.871850 2.236186 0.000000 3.268476 1.899992 2.866155 2.656563 2.336449 2.468575 0.000000 3.433401 2.707221 4.103685 3.216526 3.600724 3.062288 1.503036 0.000000 3.863395 2.795373 3.147557 3.941978 1.388369 1.204278 1.489913 2.523804 0.000000 4.317141 3.499891 4.957316 3.324893 4.561032 4.408182 2.500967 1.405796 3.734146 0.000000 3.476257 3.453509 4.821129 4.313868 4.279214 2.945157 2.538674 1.403052 2.976381 2.429297 0.000000 5.069651 4.656006 6.211022 4.468066 5.818822 5.354463 3.789781 2.426460 4.888986 1.396376 2.799414 0.000000 4.378967 4.621591 6.103783 5.243055 5.601718 4.237288 3.814561 2.424000 4.340228 2.796748 1.397524 2.419542 0.000000 5.099576 5.125334 6.705500 5.311519 6.259873 5.288414 4.305803 2.803186 5.136522 2.423624 2.425178 1.398871 1.397756 0.000000 4.246496 2.649464 1.447153 2.931314 3.154770 4.431602 3.260364 4.669005 3.511510 5.320142 5.635140 6.679619 6.932628 7.385386 0.000000 3.329578 2.638676 3.407347 1.448065 5.783296 6.084617 4.008462 4.328973 5.266763 4.278232 5.245019 5.155875 5.979599 5.944800 3.874140 0.000000 4.157105 2.487058 3.176407 2.603705 2.338799 3.297228 1.131041 2.165201 2.143189 2.599416 3.435973 3.984031 4.571740 4.793021 3.070309 4.043417 0.000000 4.759762 3.598790 4.889981 2.980125 4.584744 4.932281 2.701947 2.170595 4.043385 1.089149 3.419452 2.154104 3.885840 3.407512 4.990186 3.962363 2.351488 0.000000 3.322549 3.525760 4.646663 4.734197 4.072625 2.271488 2.769400 2.174650 2.701830 3.426715 1.095685 3.895056 2.160396 3.414449 5.576779 5.674305 3.815476 4.332176 0.000000 5.934716 5.449548 6.983283 4.971463 6.643952 6.378345 4.655572 3.412478 5.829927 2.155447 3.888204 1.088791 3.406660 2.159694 7.338081 5.517527 4.656995 2.475853 4.983842 0.000000 4.855372 5.395210 6.810793 6.172168 6.302574 4.647423 4.690754 3.409241 4.996475 3.886464 2.154628 3.408508 1.089727 2.160733 7.743008 6.837192 5.535020 4.975547 2.476420 4.308728 0.000000 5.978973 6.152327 7.753120 6.275220 7.321673 6.278616 5.394141 3.891569 6.196107 3.409474 3.410949 2.160514 2.159804 1.088385 8.455124 6.783107 5.857552 4.304480 4.310613 2.488456 2.490221 0.000000 4.855942 3.513021 1.992996 3.851252 3.866813 5.115095 4.285306 5.704075 4.335653 6.406690 6.581507 7.756163 7.901210 8.420512 1.100968 4.560634 4.150311 6.084471 6.412392 8.422254 8.657129 9.488525 0.000000 4.552596 2.855533 2.120365 2.473536 3.811028 5.165747 3.509978 4.771701 4.127735 5.138052 5.901762 6.478079 7.097148 7.348113 1.096245 3.307353 3.078481 4.619381 6.035122 6.997634 7.994096 8.387530 1.799521 0.000000 4.700295 3.021832 2.098395 3.450070 2.216864 3.883221 2.957409 4.448398 2.909702 5.160021 5.415560 6.546495 6.749380 7.236505 1.100026 4.629929 2.650969 4.854722 5.330794 7.235276 7.558700 8.321772 1.800718 1.822285 0.000000 4.388648 3.519776 4.220527 1.991620 6.308589 6.847218 4.582766 4.844919 5.925064 4.498629 5.896133 5.315610 6.536544 6.287149 4.376428 1.100103 4.373352 3.957677 6.453435 5.472194 7.462213 7.070218 5.069895 3.579399 5.080473 0.000000 3.459476 2.913592 3.180733 2.110439 6.045999 6.394550 4.555930 5.098744 5.625109 5.239595 5.940861 6.174575 6.777864 6.885260 3.672216 1.096733 4.633486 4.944864 6.206445 6.591289 7.571166 7.742161 4.115901 3.178877 4.608037 1.803182 0.000000 3.013325 2.914028 3.994575 2.112898 6.280191 6.212188 4.263774 4.244938 5.541581 4.164635 4.939438 4.797247 5.480867 5.421150 4.718887 1.099118 4.506393 4.071359 5.407375 5.166714 6.259247 6.166487 5.424792 4.288704 5.414629 1.801094 1.815507 0.000000 5.557364 4.341873 3.978678 5.331679 0.995190 2.355503 3.234254 4.401150 1.992573 5.436139 4.874289 6.631102 6.180968 6.952754 3.785228 6.688083 3.326004 5.526414 4.495795 7.488078 6.767463 7.989399 4.292738 4.566978 2.817691 7.253597 6.876472 7.172109 0.000000 0.5840301 0.3791444 0.3093437 -18.78220 -10.05450 -9.95462 -9.95231 -9.94410 -9.92568 -9.90713 -9.90478 -9.90388 -9.90164 -9.89996 -7.65704 -6.46249 -5.68182 -5.66967 -5.66875 -4.67911 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0.71820 0.72532 0.74083 0.75517 0.78002 0.80177 0.83770 0.84107 0.85718 0.87814 0.90182 0.91347 0.91814 0.93307 0.96429 0.98439 0.99872 1.00558 1.01784 1.03209 1.04393 1.05401 1.07494 1.08831 1.11456 1.13105 1.15295 1.16093 1.18294 1.20306 1.26918 1.33662 1.35935 1.50556 1.52198 1.57957 1.70909 1.73760 4.66749 4.73713 4.75680 5.15180 5.17537 5.25550 6.30975 7.41558 22.31626 22.44720 22.49276 22.53395 22.55152 22.56067 22.63741 22.68803 22.69786 22.79604 41.44131 41.45307 41.52737 41.54391 166.70238 191.60218 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.05080 -76.48390 -18.81853 -18.80021 -18.79088 -18.78220 -10.05450 -9.95462 -9.95231 -9.94410 -9.92568 -9.90713 -9.90478 -9.90388 -9.90164 -9.89996 -7.65704 -6.46249 -5.68182 -5.66967 -5.66875 -4.67911 -4.67856 -4.67597 -1.05061 -1.00003 -0.96198 -0.95659 -0.79833 -0.75677 -0.71951 -0.68053 -0.66874 -0.65331 -0.63591 -0.58693 -0.55441 -0.54049 -0.51799 -0.48303 -0.46935 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9.9009 -2.2242 69.7026 35.6370 -51.2152 -7.1482 -7.5248 -23.5528 35.1515 12.0842 -41.3114 11.5143 -2673.3232 -1295.2817 -891.1495 12.1941 78.8111 39.3472 -6.7742 -22.5825 95.3371 -650.8753 -616.6023 -393.7313 25.3321 -8.0251 20.2884 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 0 247.14336099999986 AuxInfo=1/0/N:15,16,14,12,13,10,11,8,7,9,5,6,3,4,2,1/E:(1,2)(4,5)(6,7)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.1,15.4,16.1/rA:29S1P4OOOO1CC3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:s1;s2;s2;;;s2;s7;s5s6s7;s8;s8;s10;s11;s12s13;s3;s4;s7;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.051782 0.000000 3.136576 1.745018 0.000000 3.259362 1.751740 2.763764 0.000000 5.005830 3.549419 3.312530 4.587618 0.000000 4.032754 3.509255 3.994762 4.961523 2.323266 0.000000 3.461686 1.935791 2.931109 2.731060 2.394936 2.487564 0.000000 3.828768 2.859080 4.276521 3.246983 3.643764 3.076914 1.518030 0.000000 3.965767 2.819882 3.220798 4.067522 1.405541 1.246152 1.519551 2.564206 0.000000 4.911936 3.765687 5.143567 3.479502 4.518799 4.385607 2.524990 1.418711 3.723050 0.000000 3.740355 3.536270 5.041800 4.230258 4.417577 3.034905 2.568989 1.419061 3.101338 2.451006 0.000000 5.741120 4.948363 6.453951 4.584396 5.798930 5.352516 3.831560 2.456610 4.907405 1.411520 2.832333 0.000000 4.776651 4.773424 6.371164 5.173335 5.717888 4.314637 3.856585 2.450117 4.451691 2.820174 1.412070 2.445763 0.000000 5.686496 5.369323 6.984046 5.328306 6.309095 5.325525 4.354393 2.836890 5.204831 2.446753 2.453845 1.414268 1.413868 0.000000 4.532584 2.800203 1.485252 3.119149 3.349946 4.788504 3.429694 4.840683 3.768284 5.416021 5.881732 6.800522 7.174274 7.575039 0.000000 3.517365 2.785259 3.702737 1.478873 6.011432 6.178742 4.103211 4.371598 5.414977 4.487386 5.116800 5.317873 5.855225 5.949928 4.151274 0.000000 4.287621 2.424258 3.026679 2.657105 2.368083 3.311915 1.102534 2.166909 2.135025 2.600053 3.467572 4.007952 4.613586 4.833686 3.017157 4.127672 0.000000 5.372343 3.883649 5.020802 3.262652 4.468298 4.876932 2.712811 2.179924 3.981396 1.096312 3.443524 2.176787 3.916447 3.439978 4.998448 4.340775 2.324964 0.000000 3.309387 3.487622 4.840822 4.579446 4.284115 2.448925 2.786909 2.179624 2.884933 3.441860 1.093262 3.925594 2.179193 3.444958 5.863038 5.445290 3.840545 4.346624 0.000000 6.677025 5.778831 7.224499 5.147278 6.584596 6.360574 4.699697 3.447123 5.827367 2.175264 3.927878 1.095552 3.440664 2.181454 7.416548 5.775937 4.679714 2.503720 5.021138 0.000000 5.152602 5.511941 7.094281 6.058881 6.460828 4.759701 4.737982 3.440221 5.138973 3.915594 2.171885 3.439141 1.095431 2.178662 8.019966 6.634790 5.586086 5.011853 2.503715 4.347452 0.000000 6.593949 6.412935 8.054245 6.293849 7.372340 6.320884 5.450156 3.932689 6.270178 3.440342 3.445854 2.180832 2.181042 1.095803 8.649556 6.784534 5.906657 4.345920 4.349430 2.514995 2.511821 0.000000 5.142613 3.670282 2.054928 4.059223 4.020888 5.491120 4.446725 5.889360 4.579870 6.513162 6.860738 7.896912 8.183758 8.643636 1.100647 4.893073 4.084516 6.093127 6.741169 8.515808 8.986325 9.720845 0.000000 4.786064 2.974990 2.145136 2.633084 4.092437 5.485844 3.684736 4.907151 4.391258 5.226224 6.059563 6.561964 7.239962 7.461843 1.104446 3.527043 3.110990 4.669163 6.208692 7.054195 8.149734 8.497734 1.808401 0.000000 5.026491 3.172328 2.136952 3.587916 2.520937 4.357183 3.137069 4.589550 3.252503 5.136276 5.693390 6.547611 6.990245 7.360304 1.104225 4.839954 2.565494 4.682088 5.714756 7.153234 7.865022 8.442655 1.806429 1.818217 0.000000 4.513139 3.661528 4.594425 2.056468 6.606664 6.895565 4.635200 4.705449 6.060651 4.480042 5.540594 5.159448 6.098844 5.935560 4.800253 1.100453 4.496368 4.197404 6.045791 5.414105 6.934958 6.680357 5.578949 4.004564 5.393616 0.000000 3.828846 3.176928 3.598254 2.135693 6.357010 6.684937 4.744080 5.258439 5.908805 5.474004 6.009756 6.385344 6.847272 7.020764 3.967971 1.104430 4.710774 5.251477 6.212650 6.843634 7.595336 7.873297 4.492926 3.320552 4.842819 1.811445 0.000000 2.981569 2.920264 4.111892 2.135381 6.368777 6.125109 4.304406 4.345671 5.557449 4.600846 4.790998 5.254210 5.418505 5.634092 4.865457 1.105211 4.589094 4.709744 5.043661 5.803849 6.064791 6.406523 5.597059 4.414220 5.535101 1.811913 1.806741 0.000000 5.540274 4.317989 3.924585 5.506921 0.995938 2.399405 3.266338 4.419526 1.970788 5.371024 4.991816 6.583865 6.276565 6.975653 4.017448 6.897473 3.355617 5.392326 4.700164 7.399076 6.911888 8.012789 4.498006 4.880616 3.198106 7.545755 7.193361 7.202676 0.000000 0.5420270 0.3447268 0.2951527 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= 197 197 197 197 197 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8515 NPrTT= 41989 LenC2= 7726 LenP2D= 24348. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.04D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 196 196 196 196 196 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1427.60858018746 -1427.60924324732 -0.000663059860 -1427.88138833600 -0.272145088679 -1427.83828101869 0.043107317309 -1427.99884299413 -0.160561975441 -1428.00781057039 -0.008967576262 -1428.00850485750 -0.000694287110 -1428.00872178313 -0.000216925629 -1428.00872816026 -0.000006377136 -1428.00881233287 -0.000084172604 -1428.00881263562 -0.000000302756 -1428.00881284447 -0.000000208849 -1428.00881326365 -0.000000419179 -1428.00881328499 -0.000000021337 -1428.00881328750 -0.000000002511 -1428.00881328767 -0.000000000175 -1428.00881328773 -0.000000000059 -1428.00881328774 -0.000000000008 -1428.00881329 18 1.423994346437e+03 -6.277206043632e+03 1.970835678222e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 939524096 MDV= 729183897 LenX= 729183897 LenY= 729142652 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.02121128e-01 -4.41744778e-01 -1.65090869e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 15 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.019268946 -0.017938303 0.086966809 0.016156728 0.029491826 -0.043703089 -0.026577794 0.015848574 0.004107492 0.004465705 -0.016534437 -0.021843041 -0.013794661 0.004820904 -0.024522305 0.027173823 0.029511267 0.058002088 0.003033764 -0.012015995 -0.014023013 0.003699774 0.004875357 -0.007153647 -0.020916256 -0.012428341 -0.042653414 -0.002734080 -0.001645416 -0.004614633 -0.002509080 0.008650686 0.010452522 0.003660094 -0.008035520 -0.005925597 0.004858499 0.003110392 0.007357429 0.009134139 -0.004218764 0.002498328 -0.023349880 0.012339031 -0.007825120 -0.001005495 -0.019388327 -0.013071810 -0.001593660 0.002713660 0.019020638 -0.003251586 -0.000551294 -0.003390534 0.000086533 -0.001721472 -0.001889483 0.001770970 -0.003384459 -0.002870390 0.002015781 0.001259210 0.003025388 0.004526047 -0.002152067 0.000987993 -0.001842507 0.000714787 -0.006376258 0.001302745 -0.003655999 -0.003140708 0.000185078 -0.000870739 -0.003886651 -0.002658799 -0.005780597 0.002922346 -0.003934748 -0.000886057 0.004000234 0.000330540 -0.000292062 0.003698300 0.002499380 -0.001835843 0.003850124 0.086966809 0.016673389 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1428.04396288750 -1428.04399418919 -0.000031301690 -1428.04399343756 0.000000751631 -1428.04399437545 -0.000000937898 -1428.04399441079 -0.000000035337 -1428.04399442461 -0.000000013822 -1428.04399442574 -0.000000001126 -1428.04399442580 -0.000000000061 -1428.04399442579 0.000000000005 -1428.04399442579 0.000000000007 -1428.04399443 10 1.422617074530e+03 -6.178974627772e+03 1.922673725457e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 939524096 MDV= 729183897 LenX= 729183897 LenY= 729142652 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74114 1.22721 0.97900 1.00862 1.08710 0.91346 1.80518 1.80416 1.78369 0.21065 0.21092 0.21392 0.77288 0.75819 0.50345 0.90945 0.89673 0.36259 0.74237 1.22711 0.95651 1.02448 1.02739 0.50814 1.82789 1.82720 1.83156 0.16650 0.16694 0.16281 0.52659 0.51151 0.60713 0.38422 0.39991 0.35089 1.13251 0.85929 0.94597 0.94998 1.09080 1.24302 1.04386 0.39870 0.48882 0.30019 1.13245 0.85939 0.93932 0.95154 1.28650 0.96323 1.13979 0.51138 0.25627 0.45112 1.13238 0.85936 0.95430 0.89179 1.21563 1.04959 1.17669 0.46216 0.26448 0.41599 1.13256 0.85912 0.98072 0.85098 1.05521 1.23514 1.08026 0.35473 0.36379 0.28692 1.17426 0.81393 0.70111 0.86106 0.87822 0.85367 0.92721 0.13384 0.11997 0.25767 1.17438 0.81398 0.75081 0.39364 0.84020 0.84248 0.90416 -0.13234 0.05988 -0.16573 1.17467 0.81390 0.80392 0.24049 0.74134 0.89597 0.78579 0.13379 0.09957 0.07061 1.17441 0.81403 0.75476 0.55217 0.89430 0.81664 0.89578 0.11193 0.18016 0.21501 1.17440 0.81399 0.75554 0.56008 0.88619 0.82811 0.89418 0.05744 0.20662 0.15800 1.17441 0.81415 0.75524 0.51997 0.88417 0.82682 0.89518 0.05408 0.21097 0.09099 1.17441 0.81413 0.75576 0.52638 0.88927 0.81364 0.90220 0.07695 0.13795 0.14133 1.17443 0.81416 0.75658 0.53655 0.90238 0.81658 0.87995 0.16253 0.16956 0.02390 1.17437 0.81435 0.74915 0.68368 0.94177 0.97866 0.70579 0.19448 0.19503 0.06560 1.17439 0.81440 0.75101 0.66618 0.95481 0.72672 0.94034 0.18503 0.07718 0.18239 0.50428 0.16254 0.51596 0.25134 0.50956 0.20707 0.51587 0.25605 0.51549 0.25384 0.51568 0.25381 0.51119 0.24527 0.51033 0.25091 0.51063 0.23771 0.51182 0.24857 0.51270 0.25642 0.50682 0.24294 0.47048 0.14321 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 S P O O O O C C C C C C C C C C H H H H H H H H H H H H H -0.188338 0.750854 -0.453122 -0.491008 -0.422359 -0.199426 -0.720940 0.518554 0.239954 -0.409178 -0.334549 -0.225998 -0.232017 -0.236623 -0.502865 -0.472442 0.333180 0.232698 0.283378 0.228081 0.230674 0.230506 0.243537 0.238757 0.251655 0.239602 0.230876 0.250240 0.386318 0.00000 -9.86091974e-02 -6.02090366e-01 -1.81087717e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2506 -1.5304 -4.6028 4.8570 -101.0355 -97.9789 -112.5367 -2.9007 10.9179 -4.0093 2.8149 5.8714 -8.6863 -2.9007 10.9179 -4.0093 92.7783 21.2687 -70.4933 -3.8500 -19.4769 -38.7714 41.5417 2.2698 -43.0278 13.2391 -2851.8801 -1266.7402 -1056.3511 30.6158 170.4449 76.1564 -21.0098 56.3589 87.8131 -699.0928 -664.0152 -434.9994 18.3370 0.6671 20.2894 0 -1428.0439944 2.546E-9 2.454E-5 2.0927962,4.365276,-6.4580722,-2.1566314,8.1172082,-2.9808419 C01 [X(C10H13O4P1S1)] -0.0986092 -0.6020904 -1.8108772 @ -0.000014842 0.000011486 -0.000028754 -0.000029552 0.000016831 0.000047187 0.000006292 -0.000004661 0.000031427 0.000006934 0.000039155 -0.000039347 0.000016964 -0.000009734 0.000007128 -0.000015113 -0.000058041 -0.000090797 0.000049562 0.000035858 -0.000056997 -0.000013379 -0.000027853 -0.000002644 0.000009354 0.000076989 0.000055772 -0.000012683 0.000011846 0.000012818 0.000010906 0.000003414 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AuxInfo=1/0/N:15,16,14,12,13,10,11,8,7,9,5,6,3,4,2,1/E:(1,2)(4,5)(6,7)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.1,15.4,16.1/rA:29S1P4OOOO1CC3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:s1;s2;s2;;;s2;s7;s5s6s7;s8;s8;s10;s11;s12s13;s3;s4;s7;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000216656 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C10H13O4PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 247.14336099999986 0 1 AuxInfo=1/0/N:15,16,14,12,13,10,11,8,7,9,5,6,3,4,2,1/E:(1,2)(4,5)(6,7)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.1,15.4,16.1/rA:29S1P4OOOO1CC3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:s1;s2;s2;;;s2;s7;s5s6s7;s8;s8;s10;s11;s12s13;s3;s4;s7;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10520.inp" -scrdir="/scratch/" chk=000216656-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 000216656 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 32 31 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000510 0.000095 0.105410 0.031857 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.151972e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1405.6398432374 202 460 202 68 68 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 29 29 29 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 0 247.14336099999986 AuxInfo=1/0/N:15,16,14,12,13,10,11,8,7,9,5,6,3,4,2,1/E:(1,2)(4,5)(6,7)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.1,15.4,16.1/rA:29S1P4OOOO1CC3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:s1;s2;s2;;;s2;s7;s5s6s7;s8;s8;s10;s11;s12s13;s3;s4;s7;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.051783 0.000000 3.136576 1.745017 0.000000 3.259361 1.751739 2.763763 0.000000 5.005830 3.549419 3.312530 4.587618 0.000000 4.032754 3.509255 3.994762 4.961522 2.323266 0.000000 3.461685 1.935791 2.931108 2.731060 2.394937 2.487565 0.000000 3.828769 2.859081 4.276521 3.246983 3.643764 3.076914 1.518031 0.000000 3.965767 2.819882 3.220798 4.067522 1.405541 1.246152 1.519551 2.564206 0.000000 4.911936 3.765687 5.143567 3.479502 4.518799 4.385607 2.524990 1.418711 3.723050 0.000000 3.740355 3.536270 5.041799 4.230258 4.417577 3.034905 2.568989 1.419061 3.101337 2.451005 0.000000 5.741121 4.948364 6.453951 4.584397 5.798930 5.352516 3.831560 2.456610 4.907405 1.411519 2.832333 0.000000 4.776651 4.773424 6.371164 5.173335 5.717888 4.314637 3.856585 2.450118 4.451691 2.820173 1.412070 2.445763 0.000000 5.686496 5.369323 6.984046 5.328307 6.309096 5.325525 4.354393 2.836891 5.204830 2.446752 2.453845 1.414268 1.413867 0.000000 4.532584 2.800203 1.485252 3.119149 3.349946 4.788505 3.429694 4.840684 3.768284 5.416022 5.881732 6.800522 7.174274 7.575039 0.000000 3.517365 2.785258 3.702737 1.478872 6.011432 6.178742 4.103210 4.371598 5.414976 4.487386 5.116800 5.317873 5.855225 5.949928 4.151274 0.000000 4.287621 2.424258 3.026679 2.657104 2.368084 3.311916 1.102534 2.166909 2.135026 2.600053 3.467572 4.007952 4.613586 4.833686 3.017157 4.127672 0.000000 5.372343 3.883649 5.020802 3.262652 4.468298 4.876932 2.712811 2.179924 3.981396 1.096312 3.443524 2.176787 3.916447 3.439979 4.998448 4.340775 2.324963 0.000000 3.309387 3.487622 4.840823 4.579446 4.284116 2.448925 2.786909 2.179624 2.884933 3.441860 1.093262 3.925594 2.179193 3.444957 5.863039 5.445290 3.840546 4.346625 0.000000 6.677025 5.778831 7.224498 5.147278 6.584596 6.360575 4.699697 3.447123 5.827367 2.175264 3.927878 1.095552 3.440664 2.181455 7.416548 5.775937 4.679714 2.503720 5.021138 0.000000 5.152602 5.511942 7.094280 6.058881 6.460828 4.759702 4.737983 3.440221 5.138972 3.915594 2.171886 3.439141 1.095431 2.178662 8.019966 6.634790 5.586087 5.011854 2.503714 4.347452 0.000000 6.593949 6.412934 8.054244 6.293849 7.372340 6.320884 5.450156 3.932689 6.270178 3.440341 3.445854 2.180831 2.181041 1.095802 8.649556 6.784533 5.906657 4.345920 4.349430 2.514995 2.511822 0.000000 5.142613 3.670281 2.054928 4.059222 4.020888 5.491120 4.446724 5.889359 4.579869 6.513162 6.860737 7.896912 8.183758 8.643636 1.100647 4.893073 4.084516 6.093127 6.741170 8.515808 8.986325 9.720844 0.000000 4.786064 2.974990 2.145136 2.633084 4.092438 5.485845 3.684736 4.907151 4.391258 5.226225 6.059563 6.561965 7.239962 7.461844 1.104446 3.527043 3.110990 4.669163 6.208692 7.054196 8.149735 8.497734 1.808401 0.000000 5.026491 3.172328 2.136952 3.587916 2.520938 4.357184 3.137069 4.589550 3.252504 5.136276 5.693390 6.547612 6.990246 7.360304 1.104225 4.839954 2.565495 4.682088 5.714757 7.153235 7.865023 8.442655 1.806428 1.818217 0.000000 4.513140 3.661528 4.594425 2.056468 6.606665 6.895566 4.635201 4.705450 6.060651 4.480043 5.540594 5.159448 6.098845 5.935561 4.800253 1.100454 4.496368 4.197404 6.045792 5.414105 6.934958 6.680357 5.578949 4.004565 5.393617 0.000000 3.828846 3.176927 3.598253 2.135693 6.357010 6.684937 4.744079 5.258439 5.908805 5.474005 6.009755 6.385344 6.847272 7.020765 3.967971 1.104430 4.710774 5.251478 6.212651 6.843635 7.595336 7.873297 4.492926 3.320553 4.842818 1.811446 0.000000 2.981569 2.920264 4.111891 2.135381 6.368778 6.125109 4.304406 4.345671 5.557449 4.600846 4.790998 5.254211 5.418506 5.634093 4.865457 1.105211 4.589094 4.709745 5.043661 5.803849 6.064791 6.406523 5.597059 4.414220 5.535101 1.811913 1.806741 0.000000 5.540275 4.317989 3.924585 5.506920 0.995938 2.399406 3.266338 4.419526 1.970788 5.371024 4.991816 6.583865 6.276565 6.975653 4.017448 6.897473 3.355617 5.392326 4.700165 7.399076 6.911888 8.012788 4.498006 4.880616 3.198106 7.545755 7.193360 7.202676 0.000000 C10H13O4PS 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 0 247.14336099999986 AuxInfo=1/0/N:15,16,14,12,13,10,11,8,7,9,5,6,3,4,2,1/E:(1,2)(4,5)(6,7)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.1,15.4,16.1/rA:29S1P4OOOO1CC3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:s1;s2;s2;;;s2;s7;s5s6s7;s8;s8;s10;s11;s12s13;s3;s4;s7;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5420270 0.3447268 0.2951527 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= 8515 NPrTT= 41989 LenC2= 7726 LenP2D= 24348. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.04D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 197 197 197 197 197 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1427.62781578136 -1427.53710832545 0.090707455907 -1427.89126124412 -0.354152918672 -1427.74877838608 0.142482858041 -1428.01348399424 -0.264705608163 -1428.04139776758 -0.027913773333 -1428.04341750707 -0.002019739489 -1428.04388426603 -0.000466758968 -1428.04393091917 -0.000046653135 -1428.04393482417 -0.000003905003 -1428.04393391572 0.000000908450 -1428.04393370724 0.000000208484 -1428.04393435705 -0.000000649815 -1428.04393451308 -0.000000156031 -1428.04393456004 -0.000000046955 -1428.04393456348 -0.000000003440 -1428.04393456385 -0.000000000366 -1428.04393456387 -0.000000000029 -1428.04393456386 0.000000000015 -1428.04393456 19 1.422617178354e+03 -6.178974807440e+03 1.922673851285e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523144. IVT= 143776 IEndB= 143776 NGot= 939524096 MDV= 729183565 LenX= 729183565 LenY= 729142320 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= 20503 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214388073. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.01D-14 1.11D-09 XBig12= 3.92D+02 6.72D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.01D-14 1.11D-09 XBig12= 1.55D+02 2.18D+00. 87 vectors produced by pass 2 Test12= 1.01D-14 1.11D-09 XBig12= 8.95D-01 1.28D-01. 87 vectors produced by pass 3 Test12= 1.01D-14 1.11D-09 XBig12= 6.04D-04 2.85D-03. 67 vectors produced by pass 4 Test12= 1.01D-14 1.11D-09 XBig12= 1.00D-07 2.42D-05. 9 vectors produced by pass 5 Test12= 1.01D-14 1.11D-09 XBig12= 1.01D-11 3.46D-07. 3 vectors produced by pass 6 Test12= 1.01D-14 1.11D-09 XBig12= 1.70D-15 3.56D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 427 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 186.824 -13.989 135.077 8.684 2.532 161.208 317.254 -39.014 219.675 29.331 4.506 399.695 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1802.100S 2017-11-22T04:05:01.000+01:00 -88.05982 -76.48822 -18.82785 -18.80103 -18.79492 -18.78448 -10.05870 -9.96164 -9.95425 -9.95179 -9.93278 -9.91474 -9.91212 -9.91178 -9.90901 -9.90722 -7.66051 -6.45912 -5.68699 -5.67326 -5.67264 -4.67624 -4.67565 -4.67349 -1.03367 -0.96008 -0.95481 -0.92948 -0.79137 -0.74618 -0.69219 -0.67950 -0.66441 -0.63898 -0.62865 -0.58324 -0.55391 -0.54286 -0.51593 -0.47578 -0.46288 -0.45704 -0.44696 -0.43139 -0.41932 -0.41143 -0.40609 -0.40495 -0.39650 -0.39402 -0.38326 -0.37561 -0.37449 -0.35565 -0.34769 -0.32518 -0.31520 -0.31113 -0.30608 -0.29237 -0.28684 -0.25817 -0.25634 -0.24920 -0.23120 -0.22759 -0.21268 -0.20821 -0.09013 -0.05889 -0.04336 -0.04116 -0.01783 -0.00311 0.02264 0.04414 0.06644 0.07850 0.09171 0.09497 0.10137 0.10567 0.12659 0.12902 0.12996 0.13927 0.15010 0.15720 0.16702 0.16930 0.17260 0.17667 0.18996 0.20240 0.21547 0.21682 0.22542 0.23849 0.23955 0.25618 0.26662 0.27399 0.28289 0.29039 0.29749 0.30396 0.31921 0.32070 0.32979 0.34234 0.35199 0.35881 0.36610 0.36934 0.38835 0.39381 0.41073 0.41675 0.42497 0.42737 0.44481 0.45616 0.46299 0.47442 0.47829 0.51015 0.51522 0.52192 0.53965 0.56813 0.58279 0.59545 0.60250 0.61111 0.62200 0.64089 0.64710 0.65934 0.68079 0.70182 0.70846 0.71564 0.72183 0.74458 0.76681 0.78474 0.81547 0.83494 0.84684 0.87426 0.87708 0.89489 0.90998 0.92058 0.94984 0.96936 0.97257 0.98703 0.99041 1.02039 1.03507 1.04038 1.06263 1.08225 1.09035 1.11109 1.12377 1.16662 1.17260 1.19822 1.23658 1.30623 1.34642 1.48763 1.49885 1.57341 1.68026 1.70352 4.63409 4.69751 4.73311 5.14553 5.15678 5.22916 6.27637 7.32126 22.30414 22.43123 22.48275 22.50830 22.54084 22.55192 22.62646 22.66690 22.68138 22.77220 41.41960 41.43915 41.49872 41.52513 166.64415 191.51142 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 S P O O O O C C C C C C C C C C H H H H H H H H H H H H H -0.188179 0.750573 -0.453043 -0.490966 -0.422344 -0.199400 -0.720901 0.518709 0.239908 -0.409050 -0.334703 -0.226081 -0.231987 -0.236648 -0.502857 -0.472499 0.333121 0.232609 0.283457 0.228091 0.230641 0.230519 0.243564 0.238760 0.251651 0.239592 0.230893 0.250252 0.386318 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S P O O O O C C C C C C C C C C -0.188179 0.750573 -0.453043 -0.490966 -0.036025 -0.199400 -0.387780 0.518709 0.239908 -0.176442 -0.051246 0.002011 -0.001346 -0.006129 0.231118 0.248237 0.00000 -5.84206782e-02 -2.20308911e-01 -1.89730653e+00 1.86823679e+02 -1.39893788e+01 1.35076520e+02 8.68442369e+00 2.53165241e+00 1.61207877e+02 -4.4795 -0.0016 -0.0012 0.0014 3.2932 9.9076 25.8935 40.1049 48.8112 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.8154 40.0908 48.6935 57.5359 76.1193 79.1423 99.1316 111.3155 123.8086 137.9525 147.5414 158.3154 184.4113 213.9128 231.1454 274.1654 299.5295 319.7014 356.1717 393.7379 403.8073 463.8665 504.1784 562.1165 590.7243 612.4337 633.3167 634.8265 643.3266 684.4806 700.8989 744.5939 791.1946 835.0803 850.1484 902.5793 933.2283 946.0358 969.4291 976.6528 990.3335 998.5858 1029.1843 1037.9069 1086.9575 1108.1435 1114.9789 1126.2711 1130.6523 1174.0273 1185.6530 1196.2178 1198.6255 1241.1044 1317.5180 1348.0230 1386.6445 1418.2801 1423.3829 1443.6720 1454.0558 1462.0268 1472.8977 1480.0978 1483.0505 1592.2812 1610.3359 1667.8641 2982.1723 2984.9863 3066.4790 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