Gaussian 09 GINC-KIMIK2075 CBGUSER 000195940 EM64L-G09RevD.01 1-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 162.1454 0 1 AuxInfo=1/0/N:7,8,9,10,5,6,11,4,2,3,1/E:(1,2,3)(9,10)/CRV:7.3,8.4,9.1,10.1/rA:26SO1O1N4CCCCCCC3HHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s4;s4;s6;s2s3s10;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1583.inp" -scrdir="/scratch/" chk=000195940.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 000195940 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 32 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 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 0 0 0 2 0 0 0 0 0 0 0 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 (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 1 1 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 6 26 11 11 5 7 8 9 6 12 13 10 14 15 16 17 18 19 20 21 22 23 11 24 25 1.8329 1.5302 1.2372 1.2769 1.5444 1.5115 1.508 1.5188 1.5361 1.1225 1.116 1.5165 1.1118 1.1167 1.1019 1.1032 1.0973 1.138 1.1035 1.1061 1.1041 1.1033 1.5447 1.1067 1.1118 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 5 5 5 7 7 8 4 4 4 6 6 12 1 1 1 5 5 10 4 4 4 15 15 16 4 4 4 18 18 19 4 4 4 21 21 22 6 6 6 11 11 24 2 2 3 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 26 7 8 9 8 9 9 6 12 13 12 13 13 5 10 14 10 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 11 24 25 24 25 25 3 10 10 93.3605 112.1179 110.9515 108.3112 108.9594 108.2381 108.1455 116.7054 107.6064 108.6555 109.2829 108.1991 105.8696 102.9597 107.8898 107.8586 115.1331 111.4329 110.9628 110.2303 111.8948 111.566 107.152 107.3717 108.4205 112.8025 112.0766 112.1658 106.9529 108.7973 103.505 110.9356 111.4782 111.7294 107.5293 107.1952 107.7588 111.2847 112.3824 110.4232 109.4616 108.117 104.903 125.3271 117.3711 117.1936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 26 7 7 7 8 8 8 9 9 9 5 5 5 8 8 8 9 9 9 5 5 5 7 7 7 9 9 9 5 5 5 7 7 7 8 8 8 4 4 4 12 12 12 13 13 13 1 1 1 5 5 5 14 14 14 6 6 24 24 25 25 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 6 6 6 5 5 5 5 5 5 5 5 5 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 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 5 10 14 6 12 13 6 12 13 6 12 13 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 1 10 14 1 10 14 1 10 14 11 24 25 11 24 25 11 24 25 2 3 2 3 2 3 89.4339 -32.7238 -152.6558 -25.4781 -148.6722 97.127 96.6052 -26.5889 -140.7897 -144.8413 91.9646 -22.2362 65.6186 -175.2485 -53.5781 -57.5937 61.5392 -176.7904 -174.9754 -55.8424 65.8279 -179.4108 -58.6241 57.3108 -55.5047 65.2821 -178.7831 61.9356 -177.2776 -61.3427 -57.3289 62.4782 -176.8806 -179.1063 -59.2993 61.3419 62.9904 -177.2025 -56.5613 -177.093 -59.9545 67.5409 -54.7679 62.3705 -170.1341 60.0652 177.2037 -55.3009 64.1453 -172.6844 -55.932 -50.1689 73.0014 -170.2462 -177.9009 -54.7306 62.0217 119.0614 -57.3592 -5.7647 177.8147 -119.5061 64.0732 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 156 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 26 26 26 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= 5050 NPrTT= 24585 LenC2= 4838 LenP2D= 16599. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 3.53D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00222 0.00233 0.00259 0.00395 0.00559 0.00815 0.01394 0.02353 0.03266 0.03510 0.04384 0.04599 0.04741 0.05025 0.05295 0.05361 0.05588 0.05700 0.05738 0.05786 0.05797 0.05918 0.06163 0.07493 0.07999 0.08385 0.09569 0.09829 0.13061 0.13674 0.14325 0.14751 0.15279 0.15733 0.15939 0.16000 0.16005 0.16029 0.16039 0.16052 0.16302 0.17055 0.20571 0.21850 0.22441 0.25926 0.26687 0.27747 0.28914 0.30134 0.30967 0.31270 0.31413 0.31802 0.31973 0.32359 0.32412 0.32624 0.33010 0.33081 0.33224 0.33320 0.33333 0.33462 0.33992 0.34086 0.40971 0.57275 0.65958 0.79231 1.23329 5.19126 RFO step: Lambda=-3.18704527D-07. 1 2 0.00117042 0.00000095 0.00000089 0.00000013 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 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 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 3.59277 3.65400 2.38858 2.57486 3.10588 2.86131 2.87817 2.86960 2.89735 2.08674 2.08397 2.93375 2.08698 2.07626 2.08477 2.08034 2.08516 2.07949 2.08073 2.08037 2.08061 2.08414 2.91242 2.09360 2.09000 1.40488 1.92232 1.93994 1.86609 1.92450 1.91040 1.89941 2.07617 1.81606 1.80975 1.93919 1.90078 1.91375 1.76393 1.94493 1.87006 2.04012 1.93757 1.89789 1.90428 1.90756 1.90592 1.91614 1.91013 1.91969 1.90016 1.93903 1.89546 1.93057 1.91790 1.88038 1.89869 1.90820 1.91395 1.90834 1.91604 1.91845 1.98814 1.97213 1.85029 1.87246 1.90267 1.87435 2.13891 2.12547 2.01815 1.54026 -0.63934 -2.71348 -0.65118 -2.81969 1.46172 1.48705 -0.68146 -2.68323 -2.72540 1.38928 -0.61249 1.16319 -3.02462 -0.92390 -0.98411 1.11127 -3.07120 -3.07309 -0.97771 1.12300 -3.08717 -0.95697 1.10812 -0.95020 1.18000 -3.03810 1.14543 -3.00756 -0.94247 -0.94002 1.14292 -3.03574 -3.02196 -0.93902 1.16550 1.15689 -3.04335 -0.93883 3.08646 -1.08293 1.10749 -1.08953 1.02427 -3.06850 1.02020 3.13400 -0.95877 1.18104 -2.95947 -0.91111 -0.83458 1.30810 -2.92673 -3.04470 -0.90202 1.14634 2.22188 -0.88161 0.02559 -3.07789 -1.99896 1.18074 0.00000 0.00008 0.00008 0.00008 -0.00025 0.00001 0.00005 0.00002 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00004 -0.00001 0.00000 0.00000 0.00005 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00014 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00008 0.00004 0.00004 0.00000 0.00001 -0.00002 0.00005 -0.00007 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00003 0.00002 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00012 0.00003 0.00001 0.00006 0.00003 -0.00001 0.00008 0.00001 -0.00009 -0.00006 -0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00001 -0.00001 0.00004 -0.00001 -0.00001 0.00003 -0.00003 -0.00003 -0.00002 -0.00001 0.00000 -0.00003 -0.00002 -0.00001 -0.00003 -0.00002 -0.00001 0.00001 0.00002 0.00001 0.00002 -0.00003 -0.00002 -0.00022 0.00027 0.00007 -0.00015 -0.00030 0.00006 0.00003 0.00008 0.00005 -0.00001 0.00000 0.00014 0.00000 -0.00005 0.00000 -0.00001 0.00000 0.00002 0.00003 0.00000 0.00000 0.00000 -0.00008 -0.00004 0.00000 0.00008 0.00005 -0.00002 0.00011 -0.00006 -0.00007 0.00000 0.00000 0.00010 0.00014 -0.00008 -0.00011 -0.00003 0.00014 0.00005 0.00013 -0.00005 -0.00012 -0.00012 -0.00005 -0.00008 -0.00005 0.00005 0.00008 0.00005 -0.00002 0.00002 -0.00004 0.00007 -0.00004 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00003 -0.00006 -0.00007 0.00004 0.00000 0.00006 -0.00013 0.00002 0.00011 0.00022 0.00016 0.00019 0.00052 0.00055 0.00049 0.00047 0.00050 0.00044 0.00052 0.00055 0.00049 -0.00012 -0.00014 -0.00016 -0.00009 -0.00010 -0.00012 -0.00001 -0.00003 -0.00005 -0.00015 -0.00006 -0.00007 -0.00015 -0.00005 -0.00006 -0.00027 -0.00017 -0.00019 -0.00014 -0.00015 -0.00013 -0.00022 -0.00023 -0.00021 -0.00011 -0.00012 -0.00010 0.00025 0.00039 0.00008 0.00031 0.00045 0.00014 0.00015 0.00029 -0.00003 -0.00019 -0.00015 -0.00016 -0.00038 -0.00035 -0.00035 -0.00007 -0.00003 -0.00004 0.00009 0.00023 0.00010 0.00025 0.00002 0.00016 -0.00005 0.00039 0.00002 -0.00005 -0.00159 0.00012 0.00036 0.00015 0.00007 0.00001 0.00006 0.00026 0.00005 0.00008 -0.00004 0.00001 -0.00003 0.00015 -0.00001 0.00001 0.00005 -0.00005 0.00008 0.00007 -0.00004 -0.00035 0.00001 0.00013 0.00012 -0.00020 0.00001 -0.00006 -0.00002 0.00038 0.00014 -0.00004 -0.00026 -0.00018 0.00048 -0.00013 0.00002 -0.00013 0.00004 -0.00021 0.00001 0.00014 -0.00005 -0.00003 -0.00012 0.00004 -0.00009 -0.00009 -0.00010 0.00006 0.00014 0.00009 0.00001 0.00002 -0.00010 -0.00005 0.00009 0.00003 -0.00006 -0.00015 -0.00016 -0.00001 0.00045 -0.00004 0.00001 -0.00011 0.00009 -0.00131 -0.00138 -0.00105 -0.00100 -0.00125 -0.00125 -0.00116 -0.00141 -0.00141 -0.00109 -0.00134 -0.00134 -0.00023 -0.00017 -0.00007 -0.00027 -0.00021 -0.00010 -0.00007 -0.00001 0.00009 0.00266 0.00261 0.00261 0.00262 0.00257 0.00257 0.00247 0.00243 0.00242 0.00112 0.00108 0.00107 0.00103 0.00099 0.00098 0.00131 0.00127 0.00126 -0.00084 -0.00073 -0.00111 -0.00037 -0.00026 -0.00064 -0.00079 -0.00069 -0.00106 0.00044 0.00025 0.00002 0.00001 -0.00018 -0.00042 0.00025 0.00006 -0.00017 0.00097 0.00141 0.00122 0.00167 0.00104 0.00149 -0.00027 0.00066 0.00010 -0.00020 -0.00189 0.00018 0.00039 0.00023 0.00011 0.00000 0.00006 0.00040 0.00005 0.00003 -0.00004 0.00000 -0.00003 0.00017 0.00001 0.00000 0.00004 -0.00005 0.00001 0.00003 -0.00004 -0.00027 0.00006 0.00010 0.00023 -0.00026 -0.00006 -0.00006 -0.00002 0.00048 0.00028 -0.00013 -0.00037 -0.00022 0.00062 -0.00008 0.00015 -0.00018 -0.00008 -0.00033 -0.00004 0.00007 -0.00010 0.00002 -0.00003 0.00009 -0.00011 -0.00007 -0.00014 0.00013 0.00009 0.00009 -0.00001 0.00001 -0.00010 -0.00004 0.00009 0.00005 -0.00003 -0.00021 -0.00023 0.00003 0.00045 0.00001 -0.00012 -0.00010 0.00020 -0.00109 -0.00121 -0.00086 -0.00048 -0.00070 -0.00075 -0.00070 -0.00091 -0.00097 -0.00057 -0.00079 -0.00084 -0.00036 -0.00031 -0.00023 -0.00035 -0.00031 -0.00023 -0.00008 -0.00004 0.00004 0.00250 0.00256 0.00253 0.00247 0.00252 0.00250 0.00220 0.00226 0.00223 0.00098 0.00093 0.00094 0.00081 0.00077 0.00077 0.00120 0.00115 0.00116 -0.00058 -0.00034 -0.00103 -0.00005 0.00019 -0.00050 -0.00064 -0.00040 -0.00109 0.00025 0.00010 -0.00014 -0.00038 -0.00053 -0.00077 0.00018 0.00003 -0.00021 0.00105 0.00164 0.00132 0.00191 0.00106 0.00165 3.59250 3.65466 2.38868 2.57466 3.10399 2.86148 2.87856 2.86983 2.89746 2.08675 2.08403 2.93416 2.08703 2.07628 2.08472 2.08034 2.08513 2.07967 2.08074 2.08037 2.08065 2.08408 2.91242 2.09363 2.08996 1.40461 1.92238 1.94004 1.86632 1.92424 1.91034 1.89935 2.07615 1.81654 1.81003 1.93906 1.90041 1.91353 1.76455 1.94485 1.87020 2.03994 1.93749 1.89756 1.90423 1.90762 1.90582 1.91616 1.91010 1.91977 1.90006 1.93896 1.89532 1.93070 1.91800 1.88046 1.89868 1.90821 1.91385 1.90830 1.91613 1.91850 1.98811 1.97192 1.85006 1.87249 1.90313 1.87436 2.13879 2.12537 2.01835 1.53917 -0.64055 -2.71434 -0.65166 -2.82039 1.46097 1.48635 -0.68238 -2.68420 -2.72597 1.38849 -0.61333 1.16283 -3.02493 -0.92413 -0.98446 1.11096 -3.07143 -3.07318 -0.97775 1.12304 -3.08466 -0.95442 1.11065 -0.94772 1.18252 -3.03560 1.14763 -3.00531 -0.94024 -0.93905 1.14385 -3.03480 -3.02115 -0.93826 1.16628 1.15809 -3.04220 -0.93767 3.08587 -1.08327 1.10646 -1.08959 1.02446 -3.06900 1.01955 3.13360 -0.95986 1.18129 -2.95937 -0.91125 -0.83496 1.30757 -2.92750 -3.04452 -0.90199 1.14613 2.22293 -0.87997 0.02692 -3.07598 -1.99791 1.18238 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000252 0.000038 0.005881 0.001170 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.314476e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 6 26 11 11 5 7 8 9 6 12 13 10 14 15 16 17 18 19 20 21 22 23 11 24 25 1.9012 1.9336 1.264 1.3626 1.6436 1.5141 1.5231 1.5185 1.5332 1.1043 1.1028 1.5525 1.1044 1.0987 1.1032 1.1009 1.1034 1.1004 1.1011 1.1009 1.101 1.1029 1.5412 1.1079 1.106 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-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 = 0.0001|-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 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 6 5 5 5 7 7 8 4 4 4 6 6 12 1 1 1 5 5 10 4 4 4 15 15 16 4 4 4 18 18 19 4 4 4 21 21 22 6 6 6 11 11 24 2 2 3 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 26 7 8 9 8 9 9 6 12 13 12 13 13 5 10 14 10 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 11 24 25 24 25 25 3 10 10 80.4935 110.141 111.1502 106.9191 110.2656 109.4576 108.8281 118.9559 104.0526 103.6912 111.1073 108.9068 109.6496 101.0656 111.4362 107.1463 116.8903 111.0147 108.7413 109.107 109.2951 109.2013 109.7865 109.4424 109.9899 108.8712 111.098 108.6021 110.6134 109.8877 107.7377 108.7871 109.3317 109.6613 109.3399 109.7811 109.9191 113.9122 112.9945 106.0137 107.2839 109.0151 107.3923 122.5505 121.7803 115.6314 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 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 26 26 26 7 7 7 8 8 8 9 9 9 5 5 5 8 8 8 9 9 9 5 5 5 7 7 7 9 9 9 5 5 5 7 7 7 8 8 8 4 4 4 12 12 12 13 13 13 1 1 1 5 5 5 14 14 14 6 6 24 24 25 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 6 6 6 5 5 5 5 5 5 5 5 5 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 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 5 10 14 6 12 13 6 12 13 6 12 13 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 1 10 14 1 10 14 1 10 14 11 24 25 11 24 25 11 24 25 2 3 2 3 2 88.2505 -36.6313 -155.4711 -37.31 -161.5565 83.7506 85.2016 -39.045 -153.7379 -156.1537 79.5998 -35.0931 66.6457 -173.2978 -52.9357 -56.3853 63.6712 -175.9667 -176.0753 -56.0188 64.3432 -176.8817 -54.8306 63.4904 -54.4422 67.6089 -174.0701 65.6282 -172.3207 -53.9998 -53.8594 65.4844 -173.9353 -173.1457 -53.8019 66.7784 66.2848 -174.3714 -53.791 176.841 -62.0471 63.4546 -62.4257 58.6862 -175.8121 58.4529 179.5648 -54.9335 67.6688 -169.5649 -52.2025 -47.8178 74.9485 -167.6891 -174.4483 -51.6819 65.6805 127.3043 -50.5124 1.4664 -176.3503 -114.5322 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 162.1454 AuxInfo=1/0/N:7,8,9,10,5,6,11,4,2,3,1/E:(1,2,3)(9,10)/CRV:7.3,8.4,9.1,10.1/rA:26SO1O1N4CCCCCCC3HHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s4;s4;s6;s2s3s10;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.314337 0.000000 2.769057 2.233413 0.000000 4.122231 3.686845 4.368780 0.000000 2.642408 3.547192 3.383271 1.544382 0.000000 1.832941 3.436355 2.954824 2.622437 1.536144 0.000000 4.645785 4.193206 5.085962 1.511484 2.535250 2.869835 0.000000 4.862619 2.901793 4.181693 1.507979 2.514883 3.464938 2.457571 0.000000 5.048856 5.055158 5.603589 1.518811 2.483100 3.814721 2.455259 2.450989 0.000000 2.714261 2.381946 2.412339 3.186398 2.576504 1.516505 3.215345 3.448632 4.645076 0.000000 3.145725 1.237152 1.276949 3.602357 2.982022 2.527136 4.110870 3.308077 4.999516 1.544659 0.000000 2.739049 3.152307 2.790995 2.166565 1.122549 2.181458 3.417957 2.510937 2.984041 2.857564 2.649279 0.000000 2.774019 4.634652 4.184424 2.175598 1.116005 2.162419 3.090196 3.371244 2.456034 3.508749 3.992441 1.786258 0.000000 2.417765 4.343738 3.997858 2.972269 2.200890 1.111776 2.734980 4.077992 4.004100 2.177663 3.501630 3.115251 2.488829 0.000000 4.492371 3.590953 4.622449 2.167698 2.837813 2.663181 1.116699 2.688989 3.438178 2.507587 3.520731 3.608947 3.623801 2.586784 0.000000 5.739779 4.800985 5.995540 2.177398 3.503932 3.963621 1.101945 2.740247 2.686854 4.165015 4.945124 4.285719 4.000660 3.805002 1.785243 0.000000 4.532784 5.012137 5.548858 2.174266 2.756609 2.883516 1.103191 3.435354 2.764892 3.568830 4.702587 3.820832 2.975434 2.359948 1.788765 1.788737 0.000000 5.908897 3.614489 5.184465 2.181856 3.492616 4.401872 2.702970 1.097254 2.742717 4.295828 4.221555 3.586830 4.253703 4.867178 2.999932 2.524205 3.747230 0.000000 4.654803 1.856881 3.502844 2.204285 2.792518 3.273532 2.789969 1.137961 3.469488 2.779126 2.458677 2.693751 3.842096 3.987507 2.539725 3.195779 3.785837 1.796410 0.000000 4.981728 3.077410 4.093035 2.178857 2.768716 3.920560 3.441378 1.103515 2.731286 3.997189 3.493294 2.334846 3.500767 4.694816 3.722072 3.757452 4.315965 1.789420 1.760459 0.000000 5.135572 5.208537 5.560134 2.175048 2.708886 4.215959 3.433950 2.730936 1.106110 5.080070 5.155619 2.825258 2.556077 4.601626 4.306937 3.722672 3.772317 3.137706 3.770779 2.545522 0.000000 5.036219 5.819767 6.111905 2.180317 2.759154 3.912561 2.711405 3.431484 1.104087 4.988551 5.578663 3.481316 2.340030 3.845936 3.763485 3.017069 2.559746 3.751761 4.346029 3.764457 1.782736 0.000000 6.077594 5.533359 6.413116 2.182825 3.467124 4.707723 2.731573 2.688936 1.103269 5.348657 5.681660 3.923283 3.547882 4.834833 3.736090 2.495986 3.167214 2.516698 3.766167 3.053366 1.778261 1.783055 0.000000 3.726361 2.485118 3.313961 3.034188 2.976432 2.191525 2.668353 3.180134 4.532383 1.106715 2.179429 3.414073 3.955553 2.520619 1.711531 3.449694 3.178779 3.797832 2.463457 3.969790 5.140894 4.933276 5.038853 0.000000 2.860205 3.084592 2.734516 4.241042 3.523294 2.170860 4.086347 4.548801 5.671754 1.111814 2.165679 3.808456 4.318730 2.539438 3.274357 5.024252 4.270562 5.357410 3.814716 5.090561 6.126956 5.909256 6.388994 1.758936 0.000000 1.530176 3.375020 1.375132 4.441130 3.109533 2.455592 5.116295 4.702114 5.547405 2.532148 2.204025 2.727321 3.618904 3.383591 4.776819 6.148129 5.310849 5.770585 4.242128 4.668060 5.517013 5.818593 6.498328 3.621140 2.676333 0.000000 1.2694939 0.7425080 0.5732766 -9.98708 -9.97213 -9.96964 -9.95587 -9.93854 -9.89236 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0.00112 -0.07523 0.19479 -0.04011 0.11425 -0.00558 -0.05794 0.01284 -0.25610 -0.11233 -0.13384 -0.05741 0.18461 -0.06989 0.03784 0.10364 -0.12840 0.26237 0.04715 -0.38020 -0.26070 0.11789 -0.59119 0.14712 0.15483 -0.17678 -0.52473 0.03144 0.28091 -0.23639 0.60000 -0.00280 -0.44369 0.00672 -0.26771 -0.01336 0.06274 -0.07702 -0.01049 0.18847 0.26865 -0.00208 0.09075 0.01449 0.01420 0.00841 -0.00159 -0.00066 -0.00344 -0.00390 0.00741 0.00204 0.00356 -0.01028 0.01508 0.00220 0.00038 -0.00009 0.00042 -0.00008 -0.00017 -0.00006 -0.00028 -0.00012 -0.00023 -0.00021 0.00025 0.00546 0.00194 -0.00246 0.00003 -0.00046 -0.01251 -0.01119 -0.00013 -0.00071 -0.00066 -0.00970 0.01690 0.03398 0.06802 0.03238 0.03384 -0.01288 -0.03665 -0.11977 -0.04656 0.04050 0.01637 -0.04804 -0.09843 -0.01213 0.04959 0.04161 -0.05748 -0.01866 0.01460 -0.02083 -0.14499 -0.10169 -0.02974 0.06352 -0.03779 -0.01654 0.01340 0.02423 0.04759 0.04814 -0.04278 -0.07763 -0.03986 0.01539 -0.05254 0.17418 -0.45793 0.41165 0.73383 0.57157 0.23021 0.46307 0.03831 0.22984 0.57790 0.32090 0.44599 -0.13290 0.41388 0.01277 0.13067 0.36467 -0.52251 0.05207 -0.26916 0.12343 -0.25463 0.37882 -0.08468 -0.13681 -0.05952 -0.06943 -0.19430 -0.41291 0.18258 -0.32394 0.11549 0.07191 -0.17068 -0.07271 0.01531 -0.00567 -0.08526 -0.33882 0.20068 -0.21695 -0.53611 -0.76651 0.22010 0.61086 0.63596 -0.17590 -0.71562 0.28931 0.51198 -0.45903 0.09308 -0.53802 0.35429 0.74602 1.26727 -0.66930 2.56982 -0.80396 0.16007 -0.54273 0.80480 0.10112 -0.29774 0.75502 -0.22569 -0.37147 0.09490 0.12161 0.46682 -0.30245 -0.16324 0.23668 -0.05266 -0.11860 -0.32569 0.00429 -0.24012 -0.05930 -0.38622 0.01051 0.01413 -0.00423 0.00266 0.01697 -0.00455 -0.01259 0.00411 -0.02316 -0.01613 -0.08029 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74098 1.22745 0.97655 1.00966 1.04077 0.91779 1.79601 1.80044 1.80194 0.21142 0.21127 0.21157 0.66628 0.71515 0.73051 0.54285 0.72277 0.76782 1.13239 0.85933 0.95934 0.84654 1.15839 1.07979 1.18800 0.42734 0.23120 0.44519 1.13238 0.85935 0.95157 0.86251 1.12036 1.20669 1.10432 0.38910 0.35737 0.34597 1.15946 0.83081 0.83377 0.75425 0.99742 1.01626 0.98491 0.16288 0.16629 0.14369 1.17451 0.81393 0.74056 0.64616 0.84715 0.83822 0.89662 0.09060 0.12316 0.16055 1.17432 0.81413 0.70688 0.73064 0.86931 0.87628 0.87321 0.17302 0.17364 0.16765 1.17426 0.81422 0.73281 0.70845 0.96435 0.95690 0.75512 0.20442 0.20949 0.06938 1.17424 0.81419 0.72814 0.73327 0.97136 0.72717 0.98514 0.21297 0.06467 0.23486 1.17430 0.81423 0.73620 0.69774 0.80369 0.97213 0.89395 0.10957 0.22197 0.16889 1.17426 0.81416 0.72360 0.64268 0.89133 0.91082 0.88042 0.19742 0.17991 0.13356 1.17448 0.81405 0.79639 0.20942 0.80453 0.88208 0.81407 0.13178 0.06398 0.13409 0.49832 0.20173 0.50490 0.22938 0.51227 0.21747 0.50094 0.22862 0.50916 0.24096 0.50825 0.23249 0.51172 0.25521 0.47121 0.17484 0.50560 0.23968 0.50625 0.21928 0.50828 0.23256 0.50876 0.23936 0.51911 0.29121 0.50390 0.22740 0.41011 0.40126 -12.7142 -1.4927 -1.3888 12.8766 -73.1215 -89.8562 -72.6915 5.7322 -3.4214 -6.1920 5.4349 -11.2998 5.8649 5.7322 -3.4214 -6.1920 -72.9978 -93.7886 -10.6711 -30.5239 -13.5679 -6.0379 -10.1800 -23.3916 -7.7257 -3.6045 -1418.3333 -1077.3494 -401.3731 -100.7619 -25.4972 -159.2990 -102.2216 2.8803 -81.9416 -410.2884 -288.1265 -236.0655 -20.6679 9.3538 -41.7624 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 0 162.1454 AuxInfo=1/0/N:7,8,9,10,5,6,11,4,3,2,1/E:(1,2,3)/CRV:7.3,8.4,10.1,11.1/rA:26S1O1ON4CCCCCCC3HHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s4;s4;s6;s2s3s10;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.619864 0.000000 2.958608 2.303800 0.000000 4.262009 4.064527 4.465147 0.000000 2.661633 3.831272 3.375941 1.643559 0.000000 1.901213 3.613975 2.987113 2.737149 1.533210 0.000000 4.789143 4.748187 5.356856 1.514138 2.589921 3.039530 0.000000 5.020281 3.190178 4.246166 1.523060 2.612930 3.480678 2.491963 0.000000 5.106101 5.331782 5.537729 1.518527 2.541626 3.933430 2.475954 2.473552 0.000000 2.860454 2.454549 2.459389 3.362435 2.629455 1.552476 3.580903 3.463436 4.794677 0.000000 3.386810 1.263983 1.362556 3.785657 3.083500 2.593277 4.465678 3.389073 5.082282 1.541184 0.000000 2.834388 3.444980 2.787847 2.191355 1.104258 2.188495 3.460801 2.619029 2.869794 2.903204 2.771948 0.000000 2.760436 4.917162 4.199999 2.185273 1.102787 2.159309 2.953369 3.452265 2.493473 3.552006 4.104675 1.804026 0.000000 2.464202 4.462854 4.031901 3.038286 2.187422 1.104382 2.807171 4.012165 4.177867 2.175220 3.524616 3.107566 2.478682 0.000000 4.655241 4.214962 5.005871 2.142165 2.853230 2.776540 1.098707 2.691326 3.428761 2.913473 3.954373 3.687520 3.455005 2.496309 0.000000 5.878855 5.364953 6.256218 2.147931 3.554252 4.125362 1.103210 2.756054 2.674621 4.525044 5.291715 4.306317 3.868350 3.889751 1.801350 0.000000 4.609141 5.537785 5.780917 2.144982 2.737169 3.081914 1.100867 3.444365 2.741526 3.980531 5.046316 3.768895 2.714408 2.562562 1.795625 1.805364 0.000000 6.053983 3.960440 5.295610 2.150437 3.570928 4.419476 2.676570 1.103418 2.744889 4.350731 4.349042 3.677315 4.288087 4.785378 2.952756 2.477089 3.708057 0.000000 4.791273 2.248956 3.660440 2.176520 2.811021 3.195043 2.816364 1.100420 3.442228 2.717029 2.577040 2.806696 3.833406 3.781122 2.564337 3.233237 3.785791 1.812020 0.000000 5.135422 3.246190 4.063069 2.145222 2.845749 3.913408 3.436456 1.101073 2.642306 3.948077 3.488847 2.424919 3.618760 4.636282 3.721748 3.717567 4.267279 1.804574 1.778078 0.000000 5.064179 5.304915 5.280266 2.143509 2.674823 4.198954 3.425104 2.747212 1.100883 5.050801 5.053492 2.587767 2.605308 4.666902 4.259138 3.711999 3.699355 3.189188 3.708139 2.454251 0.000000 5.067883 6.113717 6.065390 2.150599 2.787822 4.058001 2.658048 3.431741 1.101010 5.177218 5.688786 3.345449 2.318113 4.085341 3.690108 2.926616 2.460705 3.711027 4.292635 3.683536 1.796380 0.000000 6.145351 5.793486 6.342630 2.156209 3.522220 4.826786 2.771052 2.656634 1.102878 5.504404 5.751457 3.810166 3.574276 5.006890 3.740009 2.509265 3.197704 2.465241 3.710869 2.887631 1.802797 1.804426 0.000000 3.860671 2.536239 3.357448 3.241079 3.059599 2.231899 3.135835 3.167181 4.756770 1.107885 2.148779 3.469225 4.013211 2.507444 2.252047 3.924500 3.715212 3.838453 2.314008 3.890783 5.190243 5.202615 5.278889 0.000000 2.910449 3.125933 2.798290 4.390466 3.513997 2.140259 4.437857 4.562829 5.801627 1.105980 2.170060 3.810757 4.289005 2.490564 3.674863 5.400107 4.686242 5.418647 3.774666 5.041685 6.065838 6.077648 6.543628 1.784129 0.000000 1.933616 3.181931 1.083654 4.423997 3.040669 2.477733 5.237475 4.574358 5.432267 2.433360 2.009354 2.628296 3.662821 3.471407 4.950541 6.236224 5.456934 5.661426 4.113362 4.474812 5.209636 5.772034 6.355873 3.500827 2.615240 0.000000 1.1418523 0.7074602 0.5315137 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= 148 148 148 148 148 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5050 NPrTT= 24585 LenC2= 4808 LenP2D= 16392. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 3.49D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 147 147 147 147 147 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -877.962657696881 -877.481880860320 0.480776836560 -878.002520692315 -0.520639831994 -878.063682986038 -0.061162293724 -878.189575826530 -0.125892840492 -878.231722049730 -0.042146223200 -878.236134692410 -0.004412642680 -878.236469246023 -0.000334553613 -878.236499284012 -0.000030037989 -878.236502515403 -0.000003231391 -878.236512113841 -0.000009598438 -878.236512005775 0.000000108066 -878.236512230490 -0.000000224715 -878.236512473847 -0.000000243357 -878.236512521251 -0.000000047403 -878.236512522369 -0.000000001119 -878.236512522411 -0.000000000042 -878.236512522410 0.000000000001 -878.236512522423 -0.000000000012 -878.236512522 19 8.753508093768e+02 -3.663580732224e+03 1.111773866110e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 402653184 MDV= 341775244 LenX= 341775244 LenY= 341752899 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.00214600e+00 -5.87269556e-01 -5.46387122e-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 16 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003899057 0.045839809 0.021185552 -0.005670562 -0.068479168 -0.014302668 0.038094601 0.021265692 0.038686866 -0.021700486 -0.011631132 0.000107134 0.011231419 0.009422759 0.016300408 -0.005488993 0.000255305 -0.003945377 0.003244690 0.005467727 -0.021337491 0.026641537 -0.019880209 -0.009839463 -0.012795346 0.000684877 0.011536805 0.009748061 -0.001480931 -0.020532742 -0.016222692 0.029460584 -0.021226926 -0.007095690 0.002533747 -0.008796948 0.000533038 -0.005305555 -0.006587641 0.002765207 -0.002535456 0.003814786 -0.009634010 -0.000655155 0.010295980 -0.000784258 -0.002959411 0.006325359 0.000107480 -0.000914015 0.005229723 -0.009531481 0.002959452 -0.000672044 -0.010747263 0.006640728 0.006472069 -0.004991107 0.006101308 0.002198679 0.005044937 0.000762395 -0.003921766 0.004315285 0.000991036 -0.003161504 0.003865426 -0.001397854 -0.004251445 0.005004691 -0.003309185 0.001751965 -0.004314095 0.002923038 0.004661389 -0.005519447 -0.016760386 -0.009990700 0.068479168 0.015023286 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -878.267057394995 -878.267082524726 -0.000025129732 -878.267082257299 0.000000267427 -878.267082703357 -0.000000446058 -878.267082769445 -0.000000066088 -878.267082790179 -0.000000020734 -878.267082790804 -0.000000000626 -878.267082790815 -0.000000000011 -878.267082790828 -0.000000000013 -878.267082791 9 8.748094002889e+02 -3.618405417534e+03 1.089419143579e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 402653184 MDV= 341775244 LenX= 341775244 LenY= 341752899 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= 11026 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 O O O O O O O O O O O O O O O O O O O O O O O O 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 -87.988484 -18.751686 -18.726209 -14.154186 -10.002874 -9.992474 -9.989046 -9.972037 -9.968098 -9.934218 -9.907119 -7.589034 -5.614298 -5.603085 -5.601327 -0.964445 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -87.98848 -18.75169 -18.72621 -14.15419 -10.00287 -9.99247 -9.98905 -9.97204 -9.96810 -9.93422 -9.90712 -7.58903 -5.61430 -5.60308 -5.60133 -0.96444 -0.95413 -0.89078 -0.74532 -0.72314 -0.71342 -0.67131 -0.62073 -0.58269 -0.51907 -0.50629 -0.50390 -0.49658 -0.48748 -0.44665 -0.43431 -0.42446 -0.40951 -0.40547 -0.40091 -0.39376 -0.38630 -0.37949 -0.35579 -0.35191 -0.33141 -0.31045 -0.28234 -0.25644 -0.23040 -0.19525 -0.15006 -0.14045 -0.02566 -0.01873 0.02057 0.02677 0.02883 0.04260 0.05400 0.06768 0.08051 0.08659 0.09635 0.10481 0.11337 0.11548 0.13166 0.13763 0.14359 0.15157 0.15764 0.17764 0.18231 0.19792 0.20159 0.20580 0.23541 0.24155 0.25262 0.25637 0.26460 0.27422 0.28666 0.29431 0.30552 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-0.28540 0.23655 0.24325 -0.01299 -0.13839 0.05092 -0.44361 -0.00643 0.02307 0.00149 -0.00399 -0.01341 -0.02402 0.01445 0.00345 -0.06839 -0.00440 -0.09162 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 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0.21318 0.21262 0.68508 0.65001 0.68785 0.74810 0.72360 0.75489 1.13251 0.85921 0.97014 0.86397 1.11714 1.04968 1.21293 0.41942 0.23015 0.44424 1.13238 0.85934 0.95311 0.88343 1.17913 1.13713 1.11875 0.45207 0.27892 0.35527 1.15954 0.83076 0.83403 0.76884 0.99220 1.00000 0.97175 0.19345 0.19391 0.14744 1.17466 0.81382 0.75024 0.64336 0.83523 0.80778 0.89631 0.08773 0.13241 0.17011 1.17440 0.81417 0.70366 0.74260 0.85039 0.85642 0.87198 0.17835 0.17376 0.21397 1.17429 0.81424 0.73712 0.70227 0.94138 0.95332 0.77983 0.18969 0.20065 0.08268 1.17429 0.81420 0.73540 0.72269 0.94889 0.74048 0.98420 0.18266 0.06758 0.21724 1.17431 0.81423 0.73785 0.69700 0.83257 0.97082 0.86631 0.12456 0.21444 0.14226 1.17429 0.81418 0.72637 0.63409 0.88554 0.90433 0.88105 0.19825 0.16256 0.14064 1.17464 0.81404 0.79952 0.26495 0.76226 0.87065 0.79689 0.14751 0.03832 0.12141 0.50769 0.21065 0.50953 0.22717 0.51488 0.22814 0.50915 0.21677 0.50950 0.25345 0.50918 0.22927 0.51030 0.26090 0.49925 0.17616 0.50797 0.23906 0.50854 0.21942 0.50946 0.23454 0.50925 0.24631 0.51328 0.29522 0.50339 0.21693 0.41866 0.29878 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 S O O N C C C C C C C H H H H H H H H H H H H H H H -0.226062 -0.299394 -0.349535 -0.091925 -0.311630 -0.579716 -0.575455 -0.587627 -0.574355 -0.521306 0.209803 0.281661 0.263298 0.256978 0.274081 0.237046 0.261549 0.228794 0.324586 0.252975 0.272043 0.256006 0.244440 0.191496 0.279682 0.282568 0.00000 -4.83790085e+00 -1.33298159e+00 -8.40385342e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -12.2967 -3.3881 -2.1360 12.9326 -71.7450 -94.5995 -73.4315 5.6435 -4.1788 -6.4791 8.1803 -14.6742 6.4939 5.6435 -4.1788 -6.4791 -73.9078 -117.8846 -13.9082 -36.3089 -15.4453 -9.8092 -11.7186 -26.8301 -10.6050 -3.7212 -1497.2118 -1229.0291 -404.4416 -89.5803 -35.1287 -148.7491 -105.7780 -8.7149 -85.2291 -449.6821 -311.4646 -252.5824 -25.5120 6.0717 -37.8112 0 -878.2670828 6.536E-9 5.955E-5 6.0818846,-10.9099141,4.8280295,4.1958367,-3.1068616,-4.8170881 C01 [X(C7H15N1O2S1)] -4.8379008 -1.3329816 -0.8403853 @ 0.000011677 0.000083093 -0.000014022 -0.000015543 -0.000069681 -0.000055889 0.000013428 0.000097758 0.000034748 0.000157161 0.000229477 0.000096381 -0.000204012 -0.000253018 -0.000088473 -0.000020617 0.000013831 0.000040178 -0.000053584 -0.000026250 0.000025963 0.000007989 -0.000106732 0.000005081 -0.000020500 -0.000031477 0.000044078 0.000047714 0.000006118 -0.000057933 -0.000004575 0.000026046 -0.000009913 0.000023076 0.000019652 0.000011745 0.000018490 0.000016359 0.000027854 -0.000000887 0.000005223 -0.000009034 0.000022784 0.000014071 -0.000022882 -0.000003235 0.000006744 0.000007585 -0.000006306 -0.000002682 0.000015355 -0.000005200 0.000013997 -0.000009696 0.000055352 0.000025648 -0.000024704 -0.000005191 0.000020439 -0.000018487 0.000017004 -0.000004078 0.000004217 0.000006842 -0.000007948 0.000017869 0.000020005 -0.000004047 0.000006885 -0.000034234 -0.000006537 -0.000015894 -0.000037967 0.000022685 -0.000005757 0.000010329 -0.000088692 -0.000005255 162.1454 AuxInfo=1/0/N:7,8,9,10,5,6,11,4,3,2,1/E:(1,2,3)/CRV:7.3,8.4,10.1,11.1/rA:26S1O1ON4CCCCCCC3HHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s4;s4;s6;s2s3s10;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000195940 EM64L-G09RevD.01 1-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C7H15NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 162.1454 0 1 AuxInfo=1/0/N:7,8,9,10,5,6,11,4,3,2,1/E:(1,2,3)/CRV:7.3,8.4,10.1,11.1/rA:26S1O1ON4CCCCCCC3HHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s4;s4;s6;s2s3s10;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22590.inp" -scrdir="/scratch/" chk=000195940-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 000195940 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 32 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 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 0 0 0 2 0 0 0 0 0 0 0 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 (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| 0.000455 0.000109 0.061125 0.023544 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.601194e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 775.9097324368 148 336 148 48 48 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 26 26 26 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 0 162.1454 AuxInfo=1/0/N:7,8,9,10,5,6,11,4,3,2,1/E:(1,2,3)/CRV:7.3,8.4,10.1,11.1/rA:26S1O1ON4CCCCCCC3HHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s4;s4;s6;s2s3s10;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.619864 0.000000 2.958608 2.303800 0.000000 4.262009 4.064527 4.465148 0.000000 2.661634 3.831272 3.375942 1.643559 0.000000 1.901213 3.613975 2.987113 2.737149 1.533210 0.000000 4.789144 4.748188 5.356856 1.514138 2.589921 3.039531 0.000000 5.020282 3.190178 4.246166 1.523060 2.612930 3.480678 2.491963 0.000000 5.106101 5.331782 5.537729 1.518527 2.541626 3.933430 2.475954 2.473552 0.000000 2.860455 2.454550 2.459390 3.362435 2.629455 1.552476 3.580903 3.463436 4.794677 0.000000 3.386810 1.263983 1.362556 3.785657 3.083501 2.593277 4.465678 3.389073 5.082282 1.541183 0.000000 2.834389 3.444980 2.787847 2.191355 1.104258 2.188496 3.460802 2.619030 2.869794 2.903205 2.771948 0.000000 2.760436 4.917163 4.199999 2.185273 1.102787 2.159309 2.953369 3.452266 2.493473 3.552006 4.104674 1.804026 0.000000 2.464202 4.462855 4.031902 3.038286 2.187422 1.104383 2.807172 4.012166 4.177867 2.175221 3.524617 3.107566 2.478682 0.000000 4.655241 4.214962 5.005871 2.142165 2.853230 2.776541 1.098706 2.691326 3.428760 2.913473 3.954373 3.687520 3.455004 2.496309 0.000000 5.878856 5.364953 6.256218 2.147931 3.554252 4.125363 1.103210 2.756054 2.674621 4.525044 5.291715 4.306318 3.868351 3.889751 1.801350 0.000000 4.609142 5.537786 5.780918 2.144983 2.737170 3.081915 1.100868 3.444366 2.741526 3.980531 5.046316 3.768896 2.714408 2.562562 1.795625 1.805364 0.000000 6.053983 3.960440 5.295610 2.150438 3.570928 4.419476 2.676570 1.103418 2.744889 4.350731 4.349042 3.677315 4.288087 4.785379 2.952756 2.477090 3.708058 0.000000 4.791273 2.248955 3.660440 2.176520 2.811021 3.195043 2.816364 1.100421 3.442228 2.717028 2.577039 2.806696 3.833406 3.781122 2.564337 3.233237 3.785792 1.812021 0.000000 5.135423 3.246190 4.063069 2.145222 2.845749 3.913408 3.436456 1.101072 2.642306 3.948077 3.488847 2.424920 3.618761 4.636283 3.721748 3.717567 4.267279 1.804573 1.778078 0.000000 5.064180 5.304915 5.280267 2.143508 2.674823 4.198955 3.425104 2.747212 1.100883 5.050801 5.053492 2.587767 2.605309 4.666902 4.259138 3.711999 3.699355 3.189188 3.708139 2.454251 0.000000 5.067883 6.113717 6.065391 2.150600 2.787822 4.058002 2.658049 3.431742 1.101010 5.177219 5.688786 3.345450 2.318113 4.085341 3.690107 2.926617 2.460706 3.711027 4.292636 3.683536 1.796380 0.000000 6.145351 5.793485 6.342630 2.156209 3.522219 4.826786 2.771052 2.656634 1.102878 5.504404 5.751457 3.810167 3.574277 5.006890 3.740008 2.509266 3.197705 2.465240 3.710869 2.887631 1.802797 1.804427 0.000000 3.860672 2.536240 3.357448 3.241080 3.059600 2.231900 3.135836 3.167181 4.756771 1.107885 2.148779 3.469225 4.013212 2.507445 2.252047 3.924501 3.715213 3.838453 2.314008 3.890783 5.190244 5.202615 5.278889 0.000000 2.910449 3.125934 2.798290 4.390466 3.513998 2.140259 4.437857 4.562829 5.801627 1.105980 2.170060 3.810757 4.289005 2.490565 3.674863 5.400107 4.686242 5.418647 3.774666 5.041685 6.065839 6.077648 6.543628 1.784130 0.000000 1.933616 3.181931 1.083655 4.423997 3.040670 2.477732 5.237476 4.574359 5.432267 2.433360 2.009354 2.628296 3.662821 3.471407 4.950541 6.236224 5.456934 5.661426 4.113362 4.474813 5.209637 5.772034 6.355873 3.500827 2.615240 0.000000 C7H15NO2S 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 0 162.1454 AuxInfo=1/0/N:7,8,9,10,5,6,11,4,3,2,1/E:(1,2,3)/CRV:7.3,8.4,10.1,11.1/rA:26S1O1ON4CCCCCCC3HHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s4;s4;s6;s2s3s10;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1418521 0.7074601 0.5315136 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= 5050 NPrTT= 24585 LenC2= 4808 LenP2D= 16392. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 3.49D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 147 147 147 147 147 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -878.002993307135 -878.091141298818 -0.088147991682 -878.179470113810 -0.088328814992 -877.422239503320 0.757230610490 -878.178423168944 -0.756183665624 -878.263973796824 -0.085550627880 -878.266640888369 -0.002667091545 -878.266990097349 -0.000349208980 -878.267037704841 -0.000047607492 -878.267046950913 -0.000009246072 -878.267023278896 0.000023672017 -878.267023327333 -0.000000048437 -878.267023403076 -0.000000075743 -878.267023571595 -0.000000168519 -878.267023615376 -0.000000043781 -878.267023616258 -0.000000000882 -878.267023616318 -0.000000000060 -878.267023616344 -0.000000000027 -878.267023616325 0.000000000019 -878.267023616 19 8.748097134052e+02 -3.618405641605e+03 1.089419172147e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532089. IVT= 86338 IEndB= 86338 NGot= 402653184 MDV= 341774996 LenX= 341774996 LenY= 341752651 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= 11026 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652772 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62453377. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 5.93D-15 1.23D-09 XBig12= 1.95D+02 5.67D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.93D-15 1.23D-09 XBig12= 4.00D+01 1.19D+00. 78 vectors produced by pass 2 Test12= 5.93D-15 1.23D-09 XBig12= 9.25D-02 4.98D-02. 78 vectors produced by pass 3 Test12= 5.93D-15 1.23D-09 XBig12= 2.87D-05 4.79D-04. 41 vectors produced by pass 4 Test12= 5.93D-15 1.23D-09 XBig12= 1.69D-09 4.66D-06. 3 vectors produced by pass 5 Test12= 5.93D-15 1.23D-09 XBig12= 1.37D-13 6.19D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 356 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 128.802 -14.555 115.085 -4.240 1.895 86.992 220.419 -50.994 221.486 -22.173 9.412 150.559 (Enter /mnt/data/applications/G09/g09/l716.exe) PT997.100S Wed Nov 1 05:47:15 2017 -87.98848 -18.75168 -18.72621 -14.15418 -10.00287 -9.99248 -9.98904 -9.97204 -9.96809 -9.93420 -9.90711 -7.58903 -5.61429 -5.60308 -5.60132 -0.96444 -0.95413 -0.89078 -0.74531 -0.72314 -0.71342 -0.67131 -0.62073 -0.58269 -0.51907 -0.50629 -0.50390 -0.49658 -0.48748 -0.44666 -0.43431 -0.42447 -0.40951 -0.40547 -0.40091 -0.39377 -0.38630 -0.37949 -0.35578 -0.35191 -0.33141 -0.31045 -0.28234 -0.25644 -0.23040 -0.19525 -0.15007 -0.14045 -0.02565 -0.01872 0.02057 0.02677 0.02883 0.04260 0.05401 0.06768 0.08053 0.08658 0.09636 0.10481 0.11337 0.11547 0.13166 0.13763 0.14360 0.15158 0.15764 0.17764 0.18232 0.19792 0.20159 0.20580 0.23541 0.24155 0.25261 0.25638 0.26460 0.27423 0.28665 0.29430 0.30552 0.31340 0.32637 0.33862 0.36791 0.37464 0.38892 0.39979 0.40811 0.41970 0.45824 0.46373 0.49306 0.50849 0.53326 0.57265 0.62221 0.63022 0.64638 0.66233 0.66800 0.70976 0.72696 0.75464 0.76812 0.79303 0.83417 0.85028 0.86476 0.88977 0.90316 0.91427 0.95507 0.98022 1.00349 1.01379 1.03951 1.04504 1.06544 1.07309 1.09549 1.11192 1.14188 1.16770 1.18919 1.20369 1.23179 1.26480 1.29851 1.37947 1.51423 1.67458 1.75394 5.21362 5.22053 5.25171 7.49920 22.40727 22.44933 22.51594 22.53618 22.54706 22.60248 22.65468 31.41848 41.53020 41.58719 191.73445 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 S O O N C C C C C C C H H H H H H H H H H H H H H H -0.226081 -0.299418 -0.349568 -0.091831 -0.311720 -0.579897 -0.575309 -0.587741 -0.574426 -0.520880 0.209797 0.281716 0.263323 0.256995 0.274031 0.237019 0.261484 0.228812 0.324596 0.252994 0.272065 0.256016 0.244447 0.191388 0.279604 0.282585 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 S O O N C C C C C C C -0.226081 -0.299418 -0.066984 -0.091831 0.233320 -0.322902 0.197225 0.218661 0.198102 -0.049888 0.209797 0.00000 -5.02573909e+00 -3.28243068e-01 7.24172605e-01 1.28802411e+02 -1.45546759e+01 1.15085284e+02 -4.24033366e+00 1.89478723e+00 8.69920988e+01 -13.4307 -9.4316 -0.0026 -0.0017 0.0022 6.9395 64.0442 74.7915 119.2282 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 64.0335 74.7749 119.2182 149.3543 162.5362 208.1859 230.2728 260.3888 269.0656 277.2969 289.8610 324.1782 340.4859 392.5833 423.3934 432.8380 483.7990 490.9918 553.6749 561.1564 661.7183 694.3529 775.3574 822.5371 871.8008 911.4331 932.2740 946.1468 963.5202 1003.9001 1041.8823 1074.7669 1097.6464 1103.4364 1151.3747 1166.2741 1188.0446 1212.2901 1228.0115 1231.9305 1262.4694 1297.7794 1306.2066 1354.0236 1393.0303 1417.6788 1422.9568 1425.2594 1436.1212 1452.7945 1458.3669 1464.8654 1467.2518 1481.3984 1486.1742 1496.6195 1616.8572 2141.5631 2978.2330 3003.3102 3010.0220 3015.6487 3027.3265 3033.3798 3048.0185 3114.9543 3119.4046 3121.6979 3124.9564 3129.2295 3135.7701 3148.6870 3.9318 5.0604 7.7058 2.5461 3.5975 1.0826 4.9067 2.4907 1.2208 1.3536 3.0167 3.8663 2.7835 2.5571 2.7785 2.2335 2.7420 2.8783 4.3321 4.7757 4.7009 4.7831 3.8720 4.6795 2.4569 2.0984 1.0810 2.5769 2.4176 1.9164 1.2011 1.5471 1.2740 1.2849 1.8143 1.1828 1.5962 1.4929 1.9050 2.3964 1.7893 1.4056 1.3352 1.3382 1.2749 1.1266 1.1150 1.1378 1.0938 1.0606 1.1181 1.0440 1.0649 1.0503 1.0515 1.0580 5.5291 1.0911 1.0625 1.0333 1.0327 1.0345 1.0840 1.0589 1.0978 1.1057 1.1045 1.1073 1.1057 1.1037 1.1041 1.1037 0.0095 0.0167 0.0645 0.0335 0.0560 0.0276 0.1533 0.0995 0.0521 0.0613 0.1493 0.2394 0.1901 0.2322 0.2935 0.2465 0.3781 0.4088 0.7825 0.8860 1.2128 1.3587 1.3715 1.8653 1.1002 1.0271 0.5536 1.3591 1.3224 1.1379 0.7682 1.0529 0.9044 0.9218 1.4170 0.9479 1.3274 1.2927 1.6926 2.1428 1.6802 1.3948 1.3422 1.4455 1.4577 1.3341 1.3301 1.3617 1.3292 1.3189 1.4011 1.3199 1.3507 1.3580 1.3683 1.3962 8.5162 2.9483 5.5528 5.4914 5.5124 5.5429 5.8535 5.7403 6.0090 6.3210 6.3320 6.3578 6.3616 6.3678 6.3964 6.4468 0.0707 2.0661 15.1385 1.7287 7.1259 0.3344 4.7631 8.5750 2.5115 5.0369 12.4135 7.4419 1.4121 3.1549 32.9586 19.2507 1.8222 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