Gaussian 09 GINC-KIMIK2035 CBGUSER 000191011 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 242.12079999999986 0 1 AuxInfo=1/0/N:16,14,13,8,18,15,9,12,11,10,17,7,6,3,2,1,4,5/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,11.3,13.1,15.1,18.1/rA:29OO1OOO1O1NCC3CC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;s1s8;s2s8s9;s7s9;s9;s12;s3s13;s14s15;s4s5s10;s6s7;s8;s8;s10;s13;s14;s16;s7;s1;s18;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25567.inp" -scrdir="/scratch/" chk=000191011.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 000191011 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 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 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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 1 2 3 3 4 4 5 6 7 7 7 8 8 8 8 9 9 9 10 10 12 13 13 14 14 15 16 18 10 26 11 15 28 17 29 17 18 12 18 25 10 11 19 20 11 12 13 17 21 14 15 22 16 23 16 24 27 1.4291 0.99 1.2247 1.3762 0.988 1.3684 0.9985 1.2073 1.2131 1.4191 1.4137 1.0475 1.5275 1.514 1.1149 1.1192 1.4823 1.4157 1.4172 1.5336 1.1257 1.4282 1.3852 1.0873 1.3745 1.1016 1.4189 1.0917 1.1046 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 15 17 12 12 18 10 10 10 11 11 19 11 11 12 1 1 1 8 8 17 2 2 8 7 7 9 9 9 15 12 12 16 3 3 13 14 14 15 4 4 5 6 6 7 1 3 4 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 26 28 29 18 25 25 11 19 20 19 20 20 12 13 13 8 17 21 17 21 21 8 9 9 9 14 14 15 22 22 16 23 23 13 16 16 15 24 24 5 10 10 7 27 27 110.914 112.1274 112.6773 127.0369 115.6827 117.2798 112.4699 110.9834 107.8313 109.514 110.3509 105.4473 121.8977 119.2715 118.8308 104.5881 107.7311 109.5708 114.5502 111.9556 108.2514 119.2743 122.1991 118.5223 120.2195 119.9865 119.7938 119.8598 120.3812 119.7582 121.0145 119.2458 119.7397 123.7083 114.4064 121.8853 118.6049 122.1934 119.2015 120.9439 112.2262 126.8168 123.8347 123.971 112.1942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 26 26 26 28 28 29 29 18 18 25 25 12 12 25 25 11 11 11 19 19 19 20 20 20 10 10 19 19 20 20 12 12 13 13 11 11 13 13 11 11 12 12 1 1 8 8 21 21 7 7 9 9 9 9 22 22 12 12 23 23 3 3 13 13 1 1 1 3 3 4 4 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 10 10 10 15 15 17 17 12 12 12 12 18 18 18 18 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 17 17 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 8 17 21 13 16 5 10 9 14 9 14 6 27 6 27 1 17 21 1 17 21 1 17 21 2 9 2 9 2 9 2 8 2 8 7 14 7 14 15 22 15 22 4 5 4 5 4 5 16 23 16 23 3 16 3 16 15 24 15 24 14 24 14 24 -174.4664 -52.1931 65.3643 -0.5658 179.4848 0.7886 -177.9803 -176.2564 3.9051 3.4559 -176.3826 -0.1811 179.8441 -179.8893 0.1358 -127.9995 114.2997 -9.4372 108.9224 -8.7785 -132.5154 -6.1039 -123.8048 112.4583 -2.1432 178.5933 121.7543 -57.5092 -122.5972 58.1393 -6.4382 172.8025 173.5757 -7.1835 1.42 -178.7412 -178.5939 1.2449 179.2054 -1.1256 -0.7811 178.888 -141.7809 39.5381 -25.8834 155.4357 99.8109 -78.8701 178.9767 -0.976 -0.8625 179.1848 179.9662 -0.0881 0.2951 -179.7592 -0.007 -179.8622 179.9455 0.0903 -179.5608 0.2988 0.4888 -179.6516 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 174 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= 44367 LenC2= 7427 LenP2D= 24437. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 3.51D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00080 0.00147 0.00648 0.00900 0.01041 0.01417 0.01513 0.01588 0.01668 0.01732 0.01947 0.01982 0.02003 0.02076 0.02093 0.02113 0.02125 0.02225 0.03419 0.03894 0.04034 0.05024 0.05515 0.05721 0.05869 0.07335 0.08212 0.09438 0.12758 0.14895 0.15237 0.15966 0.16003 0.16021 0.16122 0.16164 0.16315 0.18648 0.20140 0.22154 0.22321 0.22817 0.23233 0.23714 0.23959 0.24605 0.24672 0.25134 0.25414 0.26614 0.29439 0.29540 0.30934 0.31429 0.32110 0.32254 0.32796 0.33302 0.34112 0.34404 0.34625 0.35355 0.37941 0.39042 0.40314 0.40536 0.41738 0.42440 0.43171 0.46860 0.47525 0.48112 0.48914 0.49586 0.49975 0.50065 0.50309 0.75447 0.80596 0.92707 0.97357 RFO step: Lambda=-3.98933684D-08. 1 2 3 0.00145254 0.00000105 0.00000000 0.00000058 0.00000004 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2.75876 1.88112 2.42457 2.65369 1.86952 2.62095 1.88201 2.36886 2.38582 2.66627 2.62734 1.97092 2.90850 2.89424 2.08493 2.09418 2.80296 2.72977 2.69857 2.89203 2.10056 2.69533 2.65324 2.07031 2.64650 2.06272 2.67997 2.06742 2.10275 1.88870 1.94584 1.92415 2.24346 1.96835 2.07136 1.97968 1.93106 1.85085 1.93461 1.89760 1.86419 2.12305 2.09058 2.06955 1.88065 1.90553 1.93844 1.99499 1.88994 1.85499 2.07306 2.12471 2.08508 2.07951 2.12063 2.08305 2.11370 2.08685 2.08259 2.10594 2.06773 2.10951 2.15916 2.03110 2.09293 2.10109 2.10951 2.07259 2.15396 1.97488 2.15413 2.21695 2.13288 1.93336 -2.62374 -0.44774 1.59216 -0.00561 3.13738 0.04116 -3.07877 -3.11856 0.02316 0.02932 -3.11215 0.00271 -3.13848 3.13770 -0.00349 -2.59901 1.56291 -0.50085 1.49754 -0.62372 -2.68748 -0.51766 -2.63892 1.58051 0.19030 -2.97851 2.37503 -0.79379 -1.86408 1.25029 -0.06928 3.10037 3.06656 -0.04698 0.01064 -3.13107 -3.12527 0.01621 3.14017 -0.01199 -0.00700 3.12403 -2.82436 0.33889 -0.71685 2.44640 1.36669 -1.75324 3.12866 -0.00979 -0.01281 3.13192 3.13711 -0.00592 0.00606 -3.13698 -0.00019 -3.13754 3.13819 0.00084 -3.13327 0.00417 0.00967 -3.13608 0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00005 -0.00003 -0.00001 0.00001 0.00004 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00002 0.00003 -0.00001 -0.00002 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00005 -0.00005 0.00000 0.00000 -0.00015 0.00001 0.00007 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00004 -0.00002 0.00003 -0.00001 -0.00001 0.00000 -0.00011 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00007 0.00001 0.00003 -0.00002 0.00002 0.00000 0.00001 0.00003 -0.00002 0.00011 -0.00011 -0.00003 -0.00002 0.00002 -0.00001 0.00005 0.00002 -0.00008 -0.00010 -0.00001 0.00011 -0.00005 0.00001 0.00004 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00002 -0.00002 -0.00001 0.00002 -0.00002 0.00002 0.00000 -0.00001 -0.00002 0.00003 0.00168 0.00160 0.00170 -0.00005 -0.00005 -0.00014 0.00000 0.00006 0.00004 -0.00011 -0.00013 -0.00014 0.00000 0.00003 0.00017 -0.00083 -0.00082 -0.00089 -0.00100 -0.00100 -0.00107 -0.00097 -0.00097 -0.00104 0.00019 0.00032 0.00032 0.00046 0.00028 0.00042 -0.00008 -0.00021 -0.00017 -0.00030 -0.00011 -0.00009 -0.00002 0.00000 0.00008 0.00004 -0.00001 -0.00005 -0.00135 -0.00122 -0.00134 -0.00120 -0.00133 -0.00119 0.00003 -0.00001 0.00001 -0.00003 0.00001 0.00000 0.00005 0.00005 -0.00001 -0.00002 0.00003 0.00002 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00002 0.00001 0.00001 0.00005 0.00003 -0.00003 0.00002 -0.00002 0.00002 -0.00004 -0.00019 -0.00012 0.00000 0.00001 0.00015 0.00000 0.00002 0.00017 -0.00001 0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00003 0.00001 0.00000 -0.00008 -0.00004 -0.00016 0.00014 -0.00006 -0.00008 -0.00006 0.00004 -0.00003 0.00004 -0.00002 0.00003 -0.00002 0.00004 -0.00003 -0.00005 -0.00006 0.00009 0.00010 0.00003 -0.00009 -0.00007 0.00008 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00002 -0.00003 -0.00001 0.00004 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00003 0.00017 -0.00014 0.00006 -0.00006 0.00000 -0.00073 -0.00068 -0.00078 0.00009 0.00009 0.00004 -0.00006 0.00020 0.00025 0.00002 0.00006 -0.00010 -0.00001 0.00010 0.00019 -0.00089 -0.00084 -0.00080 -0.00093 -0.00087 -0.00084 -0.00096 -0.00091 -0.00088 -0.00028 -0.00009 -0.00024 -0.00006 -0.00020 -0.00001 0.00017 -0.00002 0.00015 -0.00004 0.00008 0.00003 0.00010 0.00005 0.00000 0.00002 -0.00002 0.00000 0.00081 0.00071 0.00077 0.00066 0.00080 0.00069 -0.00008 -0.00008 -0.00003 -0.00003 -0.00003 -0.00004 -0.00005 -0.00005 -0.00003 0.00001 -0.00002 0.00002 0.00006 0.00002 0.00006 0.00002 0.00004 0.00005 -0.00003 0.00001 0.00001 -0.00010 0.00004 0.00004 0.00000 -0.00002 0.00003 -0.00004 -0.00017 -0.00009 -0.00002 0.00004 0.00014 -0.00001 0.00001 0.00006 -0.00001 0.00003 -0.00001 -0.00002 -0.00003 -0.00001 -0.00004 0.00000 -0.00002 -0.00015 -0.00003 -0.00013 0.00013 -0.00005 -0.00008 -0.00005 0.00007 -0.00005 0.00014 -0.00013 0.00000 -0.00003 0.00006 -0.00003 0.00000 -0.00004 0.00001 0.00000 0.00002 0.00002 -0.00012 0.00009 0.00003 -0.00001 -0.00001 0.00002 0.00001 0.00005 -0.00006 0.00000 0.00003 -0.00003 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00005 0.00019 -0.00014 0.00004 -0.00007 0.00003 0.00095 0.00092 0.00092 0.00004 0.00005 -0.00009 -0.00006 0.00026 0.00029 -0.00009 -0.00006 -0.00024 -0.00001 0.00013 0.00036 -0.00172 -0.00166 -0.00170 -0.00193 -0.00187 -0.00191 -0.00194 -0.00188 -0.00192 -0.00009 0.00023 0.00008 0.00040 0.00009 0.00040 0.00009 -0.00024 -0.00002 -0.00034 -0.00003 -0.00006 0.00007 0.00005 0.00008 0.00006 -0.00002 -0.00005 -0.00054 -0.00051 -0.00057 -0.00054 -0.00053 -0.00050 -0.00004 -0.00009 -0.00001 -0.00006 -0.00003 -0.00003 0.00000 -0.00001 -0.00004 -0.00001 0.00000 0.00003 0.00006 0.00003 0.00007 0.00004 2.75880 1.88117 2.42454 2.65370 1.86953 2.62085 1.88205 2.36890 2.38582 2.66624 2.62737 1.97088 2.90833 2.89416 2.08491 2.09422 2.80310 2.72976 2.69859 2.89209 2.10055 2.69536 2.65323 2.07029 2.64647 2.06271 2.67993 2.06742 2.10273 1.88855 1.94581 1.92402 2.24359 1.96830 2.07128 1.97963 1.93113 1.85081 1.93475 1.89747 1.86419 2.12302 2.09064 2.06951 1.88065 1.90549 1.93845 1.99499 1.88997 1.85500 2.07294 2.12481 2.08511 2.07950 2.12062 2.08306 2.11371 2.08690 2.08254 2.10594 2.06777 2.10948 2.15914 2.03110 2.09295 2.10108 2.10951 2.07259 2.15391 1.97507 2.15399 2.21700 2.13280 1.93338 -2.62279 -0.44682 1.59307 -0.00557 3.13743 0.04107 -3.07884 -3.11830 0.02344 0.02922 -3.11222 0.00247 -3.13849 3.13783 -0.00313 -2.60073 1.56125 -0.50255 1.49561 -0.62559 -2.68939 -0.51959 -2.64080 1.57859 0.19021 -2.97829 2.37511 -0.79339 -1.86399 1.25070 -0.06920 3.10013 3.06654 -0.04732 0.01061 -3.13113 -3.12519 0.01625 3.14025 -0.01193 -0.00702 3.12398 -2.82490 0.33838 -0.71742 2.44586 1.36616 -1.75374 3.12862 -0.00988 -0.01282 3.13186 3.13709 -0.00596 0.00606 -3.13699 -0.00023 -3.13755 3.13819 0.00087 -3.13321 0.00420 0.00973 -3.13604 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000011 0.007916 0.001453 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.323364e-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 1 2 3 3 4 4 5 6 7 7 7 8 8 8 8 9 9 9 10 10 12 13 13 14 14 15 16 18 10 26 11 15 28 17 29 17 18 12 18 25 10 11 19 20 11 12 13 17 21 14 15 22 16 23 16 24 27 1.4599 0.9954 1.283 1.4043 0.9893 1.3869 0.9959 1.2535 1.2625 1.4109 1.3903 1.043 1.5391 1.5316 1.1033 1.1082 1.4833 1.4445 1.428 1.5304 1.1116 1.4263 1.404 1.0956 1.4005 1.0915 1.4182 1.094 1.1127 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 15 17 12 12 18 10 10 10 11 11 19 11 11 12 1 1 1 8 8 17 2 2 8 7 7 9 9 9 15 12 12 16 3 3 13 14 14 15 4 4 5 6 6 7 1 3 4 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 26 28 29 18 25 25 11 19 20 19 20 20 12 13 13 8 17 21 17 21 21 8 9 9 9 14 14 15 22 22 16 23 23 13 16 16 15 24 24 5 10 10 7 27 27 108.2147 111.4885 110.2459 128.541 112.778 118.6801 113.4275 110.6413 106.0461 110.845 108.7244 106.8103 121.6418 119.7812 118.5762 107.7531 109.1791 111.0646 114.3047 108.2858 106.2828 118.7777 121.7371 119.4661 119.1472 121.503 119.3498 121.106 119.5676 119.3237 120.6614 118.4725 120.8658 123.7105 116.3736 119.9159 120.3833 120.8658 118.7505 123.413 113.1521 123.4225 127.0221 122.2048 110.7731 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 26 26 26 28 28 29 29 18 18 25 25 12 12 25 25 11 11 11 19 19 19 20 20 20 10 10 19 19 20 20 12 12 13 13 11 11 13 13 11 11 12 12 1 1 8 8 21 21 7 7 9 9 9 9 22 22 12 12 23 23 3 3 13 1 1 1 3 3 4 4 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 10 10 10 15 15 17 17 12 12 12 12 18 18 18 18 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 17 17 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 8 17 21 13 16 5 10 9 14 9 14 6 27 6 27 1 17 21 1 17 21 1 17 21 2 9 2 9 2 9 2 8 2 8 7 14 7 14 15 22 15 22 4 5 4 5 4 5 16 23 16 23 3 16 3 16 15 24 15 24 14 24 14 -150.329 -25.6535 91.2238 -0.3214 179.7587 2.3584 -176.4007 -178.6801 1.3268 1.6798 -178.3133 0.1552 -179.8218 179.7769 -0.2 -148.9125 89.5481 -28.6967 85.8027 -35.7367 -153.9815 -29.6595 -151.1989 90.5563 10.9034 -170.6563 136.079 -45.4808 -106.8037 71.6366 -3.9696 177.6379 175.7009 -2.6916 0.6097 -179.397 -179.0647 0.9286 179.9185 -0.6868 -0.401 178.9938 -161.8239 19.4172 -41.0725 140.1686 78.3056 -100.4534 179.2592 -0.561 -0.7339 179.4459 179.7433 -0.3395 0.3471 -179.7357 -0.0108 -179.7678 179.8051 0.0481 -179.523 0.2391 0.5538 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 242.12079999999986 AuxInfo=1/0/N:16,14,13,8,18,15,9,12,11,10,17,7,6,3,2,1,4,5/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,11.3,13.1,15.1,18.1/rA:29OO1OOO1O1NCC3CC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;s1s8;s2s8s9;s7s9;s9;s12;s3s13;s14s15;s4s5s10;s6s7;s8;s8;s10;s13;s14;s16;s7;s1;s18;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.809491 0.000000 7.039590 6.037538 0.000000 3.514158 3.831960 7.020956 0.000000 2.829547 4.796310 8.579272 2.242521 0.000000 8.586636 4.950251 6.396717 7.967935 9.541262 0.000000 6.286510 2.639742 5.581244 5.878956 7.296408 2.319469 0.000000 2.339946 2.367616 5.152492 2.753592 3.697234 6.642269 4.420410 0.000000 4.736509 2.373125 3.712614 4.615827 6.090228 4.348542 2.457770 2.575379 0.000000 1.429096 2.718866 6.670447 2.410834 2.455294 7.564182 5.256871 1.527538 3.903317 0.000000 3.512057 1.224716 4.936598 3.565447 4.765330 5.164025 2.913566 1.514021 1.482268 2.528532 0.000000 5.977602 2.890413 4.162986 5.648920 7.204041 2.946594 1.419144 3.886990 1.415712 5.060723 2.533582 0.000000 4.995996 3.625585 2.434880 5.011246 6.502813 5.292746 3.742212 2.904106 1.417160 4.418779 2.501928 2.438760 0.000000 7.172539 4.313991 3.612589 6.787735 8.463526 2.789501 2.465721 5.030349 2.460357 6.337196 3.833867 1.428214 2.808882 0.000000 6.347650 4.792245 1.376184 6.240813 7.845259 5.176749 4.208833 4.286364 2.425278 5.803255 3.773502 2.789850 1.385230 2.402121 0.000000 7.341413 5.093411 2.349653 7.051591 8.752861 4.090930 3.727262 5.203020 2.840402 6.657341 4.322419 2.439717 2.451241 1.374548 1.418901 0.000000 2.393584 3.751175 7.466053 1.368395 1.207260 8.421233 6.182524 2.575276 4.900733 1.533615 3.610520 6.021411 5.338341 7.263608 6.677993 7.554467 0.000000 7.640922 3.908263 6.504872 7.091679 8.531843 1.213128 1.413674 5.822946 3.797949 6.589422 4.317215 2.535594 4.972691 2.987516 5.179007 4.361838 7.451394 0.000000 3.026412 3.099026 4.881522 2.293528 3.730828 6.918895 4.830573 1.114890 2.839032 2.189991 2.159381 4.149276 2.868913 5.138287 4.152460 5.154824 2.594867 6.198477 0.000000 2.256396 3.116185 4.794313 3.675281 4.295266 7.095089 4.948054 1.119152 2.858645 2.152406 2.173313 4.232334 2.791610 5.217211 4.111626 5.184971 3.319939 6.358479 1.777682 0.000000 2.094618 2.223951 7.230141 2.997891 2.913488 7.169812 4.863348 2.210559 4.037513 1.125747 2.559643 4.964706 4.855166 6.340081 6.213928 6.874435 2.168108 6.099122 3.025610 2.885207 0.000000 4.375171 3.933077 2.696150 4.635148 5.956367 6.338532 4.630984 2.506391 2.179287 3.999375 2.715225 3.430108 1.087335 3.895926 2.143909 3.430679 4.858932 5.935368 2.358049 2.145619 4.651331 0.000000 8.128472 4.999115 4.494340 7.649464 9.345499 2.029887 2.689128 6.014903 3.452923 7.244581 4.718694 2.188721 3.910412 1.101565 3.407530 2.145938 8.154153 2.642689 6.147483 6.254057 7.136793 4.997489 0.000000 8.372260 6.173985 2.538015 8.049278 9.793057 4.530044 4.626525 6.252706 3.931559 7.725060 5.413256 3.443977 3.425390 2.163404 2.171801 1.091744 8.597067 5.039531 6.148852 6.180136 7.963811 4.309863 2.502861 0.000000 5.593012 1.817569 6.131423 5.289570 6.510317 3.218621 1.047502 3.947592 2.601516 4.528996 2.474221 2.097556 4.009782 3.382983 4.762494 4.533109 5.456556 2.110253 4.489188 4.579357 3.990383 4.721783 3.724243 5.507654 0.000000 0.990003 4.449673 8.024079 3.837275 2.527188 9.338231 7.022695 3.234023 5.645119 2.008108 4.340329 6.836737 5.971684 8.079148 7.330141 8.302975 2.528510 8.334863 3.850174 3.245495 2.413783 5.355324 9.006080 9.342799 6.245517 0.000000 7.861026 4.081525 7.530673 7.310611 8.591035 2.046795 2.097228 6.246750 4.548103 6.782761 4.762384 3.443790 5.833659 4.071726 6.182552 5.443082 7.594040 1.104604 6.698753 6.861860 6.133618 6.725416 3.737600 6.142682 2.312866 8.453714 0.000000 6.565262 6.115938 0.988018 6.698075 8.128257 7.147757 6.076288 4.860037 3.933629 6.332959 4.938722 4.670521 2.528253 4.365451 1.973415 3.212917 7.075828 7.129945 4.529873 4.382124 7.014752 2.364404 5.327122 3.517112 6.490091 7.533381 8.105933 0.000000 4.289702 4.741400 7.766458 0.998519 2.376914 8.699846 6.695012 3.738958 5.527235 3.305102 4.533820 6.503436 5.879336 7.598758 7.048217 7.846849 1.980687 7.839472 3.184732 4.617837 3.838901 5.487525 8.428474 8.809936 6.113446 4.462170 8.016692 7.423010 0.000000 0.6120553 0.2192461 0.1764472 -18.75412 -14.03870 -10.05184 -10.00887 -10.00730 -9.98245 -9.97993 -9.97086 -9.93581 -9.92655 -9.92212 -9.92054 -9.91277 -1.05788 -1.00375 -0.99470 -0.98736 -0.97266 -0.95694 -0.86614 -0.79564 -0.74036 -0.71522 -0.69230 -0.65238 -0.60769 -0.60394 -0.57533 -0.54798 -0.53547 -0.50690 -0.49574 -0.48259 -0.47738 -0.46426 -0.44270 -0.43037 -0.42777 -0.41552 -0.40481 -0.40166 -0.39151 -0.38861 -0.38571 -0.37378 -0.36635 -0.35959 -0.35889 -0.34515 -0.33835 -0.31989 -0.31947 -0.30473 -0.29535 -0.26448 -0.26247 -0.25239 -0.24098 -0.22923 -0.21475 -0.19533 -0.10595 -0.06201 -0.05339 -0.01839 -0.00316 0.01829 0.01899 0.03951 0.07275 0.08487 0.10251 0.10424 0.10938 0.11588 0.12845 0.13721 0.13966 0.15016 0.16139 0.16944 0.17672 0.19005 0.19586 0.20600 0.21336 0.22564 0.24325 0.24855 0.25261 0.25971 0.26543 0.26836 0.27532 0.27788 0.29152 0.29349 0.30746 0.31292 0.32620 0.33587 0.34163 0.35095 0.35947 0.36279 0.37063 0.37698 0.38629 0.39133 0.40164 0.41164 0.41623 0.42328 0.44820 0.45001 0.46242 0.46911 0.48303 0.50606 0.50973 0.52087 0.52710 0.54387 0.55019 0.56582 0.58762 0.59472 0.60309 0.61527 0.62613 0.64074 0.64814 0.65562 0.66753 0.67521 0.68324 0.70235 0.72562 0.73611 0.74407 0.77586 0.78233 0.78599 0.79747 0.81055 0.81757 0.82887 0.83894 0.86006 0.90679 0.92188 0.92440 0.94278 0.95591 0.96795 0.98754 1.00241 1.01496 1.03844 1.05496 1.06238 1.09348 1.11439 1.12645 1.15053 1.17364 1.20703 1.27181 1.31874 1.33214 1.40101 1.41697 1.44880 1.56779 1.63448 1.66042 1.67676 1.71261 1.73708 22.26428 22.39264 22.41259 22.50534 22.54861 22.56669 22.61693 22.65237 22.68512 22.71854 22.78725 31.49394 41.43001 41.49174 41.50393 41.51019 41.51224 41.53726 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 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0.76919 0.12172 0.02821 0.22371 1.17439 0.81392 0.77342 0.30270 0.96828 0.77001 0.81948 -0.08737 0.00196 0.17256 1.17435 0.81401 0.75349 0.56417 0.92322 0.93685 0.77056 0.13877 0.08564 0.21597 1.17461 0.81390 0.81465 0.21173 0.88845 0.72665 0.84549 0.10274 0.15443 0.12432 1.17452 0.81423 0.79953 0.37095 0.84201 0.94112 0.74286 0.09727 0.13634 0.15773 0.49986 0.22623 0.49691 0.22711 0.49907 0.22191 0.51919 0.23497 0.49821 0.18666 0.51050 0.22397 0.46313 0.17566 0.48092 0.15285 0.51442 0.30081 0.48461 0.16027 0.46725 0.14588 2.9631 1.8087 -0.4047 3.4950 -125.0945 -94.9413 -101.7160 0.1305 -8.2358 -0.2226 -17.8439 12.3093 5.5346 0.1305 -8.2358 -0.2226 -0.8897 1.3927 -1.2854 18.8150 31.4065 11.3517 32.7907 2.2367 16.4389 -2.5905 -5964.6044 -1472.1059 -445.8801 -88.1740 -155.1606 197.3127 -96.1047 -182.7644 -177.2000 -1261.0274 -846.8687 -350.5145 -193.6224 -22.1751 20.2665 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 0 242.12079999999986 AuxInfo=1/0/N:16,14,13,8,18,15,9,12,11,10,17,7,6,3,2,1,4,5/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,11.3,13.1,15.1,18.1/rA:29OO1OOO1O1NCC3CC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;s1s8;s2s8s9;s7s9;s9;s12;s3s13;s14s15;s4s5s10;s6s7;s8;s8;s10;s13;s14;s16;s7;s1;s18;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.069463 0.000000 7.298191 6.149163 0.000000 3.660373 3.237560 6.996708 0.000000 2.750854 4.714432 8.394714 2.325898 0.000000 8.910412 4.969275 6.611907 7.255339 9.342013 0.000000 6.540283 2.617211 5.657936 5.125097 7.075085 2.375037 0.000000 2.422878 2.425665 5.224895 2.869924 3.669260 6.753090 4.439965 0.000000 4.989416 2.418335 3.774810 4.201513 5.896467 4.456809 2.462266 2.603983 0.000000 1.459873 2.786420 6.746563 2.436148 2.454965 7.648299 5.278909 1.539113 3.939051 0.000000 3.738865 1.283027 4.994862 3.166145 4.640535 5.239131 2.910052 1.531567 1.483264 2.566906 0.000000 6.267837 2.920373 4.247151 5.076672 6.997224 3.031141 1.410927 3.941357 1.444533 5.115295 2.556329 0.000000 5.248954 3.694097 2.476246 4.838221 6.321798 5.423720 3.755594 2.948059 1.428024 4.469822 2.518618 2.469684 0.000000 7.462673 4.342809 3.694114 6.257476 8.221389 2.920698 2.475526 5.080355 2.478055 6.385184 3.849224 1.426310 2.826781 0.000000 6.622616 4.880459 1.404270 6.059511 7.648234 5.350477 4.255911 4.350438 2.466214 5.871577 3.814496 2.845127 1.404033 2.445736 0.000000 7.611526 5.137260 2.398447 6.673990 8.501481 4.256919 3.752078 5.242184 2.849086 6.697543 4.332131 2.456212 2.443082 1.400467 1.418180 0.000000 2.437477 3.519312 7.372989 1.386948 1.253547 8.121759 5.841194 2.578746 4.667268 1.530395 3.406798 5.745990 5.188589 6.984683 6.526672 7.314155 0.000000 7.851578 3.829025 6.607883 6.247759 8.257534 1.262521 1.390327 5.816530 3.795052 6.568969 4.285821 2.523536 4.988804 3.025366 5.244378 4.424260 7.051407 0.000000 2.901887 3.234052 4.761879 2.794713 3.675876 7.106023 4.907081 1.103298 2.811809 2.187088 2.183014 4.199760 2.748874 5.155014 4.064617 5.101501 2.686371 6.278546 0.000000 2.395946 3.053447 5.106819 3.939986 4.372190 7.172891 4.917357 1.108195 2.960347 2.130699 2.159514 4.313698 3.037799 5.341254 4.372212 5.364669 3.436598 6.288476 1.775546 0.000000 2.129158 2.298383 7.290800 2.812942 3.008626 7.265533 4.914566 2.162874 4.071466 1.111569 2.592455 5.029888 4.888621 6.396805 6.272039 6.915680 2.128761 6.105170 3.053251 2.661677 0.000000 4.588021 4.003648 2.728274 4.665050 5.808386 6.470036 4.643769 2.535317 2.187123 4.041982 2.725981 3.465242 1.095563 3.922246 2.162919 3.432605 4.785540 5.946580 2.133037 2.468050 4.661887 0.000000 8.410588 5.005787 4.570249 7.029174 9.077911 2.167202 2.694998 6.052642 3.459728 7.278581 4.722452 2.170315 3.918271 1.091543 3.440564 2.172851 7.835440 2.699276 6.176404 6.340946 7.186926 5.013762 0.000000 8.649674 6.216343 2.585556 7.690438 9.533457 4.687131 4.646540 6.298529 3.942912 7.769866 5.425769 3.452937 3.424843 2.174923 2.168109 1.094031 8.361555 5.104790 6.098330 6.378648 8.007691 4.321454 2.521731 0.000000 5.781480 1.731483 6.143430 4.457123 6.277713 3.275067 1.042966 3.891385 2.536300 4.496000 2.401230 2.053764 3.956473 3.360834 4.749963 4.509496 5.070282 2.100622 4.507044 4.433045 4.005991 4.662131 3.715675 5.486458 0.000000 0.995445 4.732572 8.127706 3.754516 2.219793 9.643209 7.269732 3.235797 5.817760 2.007644 4.520755 7.071618 6.099474 8.292994 7.473728 8.464190 2.385265 8.549951 3.568271 3.359559 2.592922 5.422150 9.226484 9.504549 6.461197 0.000000 7.991161 3.931351 7.616768 6.351902 8.269820 2.080753 2.066048 6.179001 4.512520 6.693329 4.681479 3.419642 5.820968 4.108959 6.231479 5.500728 7.121697 1.112727 6.747178 6.694122 6.075446 6.699186 3.808026 6.212328 2.288955 8.618243 0.000000 6.783690 6.212602 0.989308 6.787584 7.955422 7.341962 6.131072 4.911986 3.976631 6.390876 4.978241 4.738333 2.557901 4.430759 1.992112 3.247292 7.019690 7.205021 4.355435 4.710721 7.047373 2.386784 5.387258 3.560407 6.474843 7.584605 8.156421 0.000000 4.388374 4.131742 7.690468 0.995915 2.424804 7.844128 5.846453 3.833389 5.065998 3.304819 4.124716 5.849966 5.657542 6.969054 6.803262 7.382589 1.967601 6.868819 3.631834 4.890525 3.662993 5.483915 7.689237 8.357553 5.209905 4.297504 6.922580 7.479366 0.000000 0.5798483 0.2282777 0.1795574 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= 194 194 194 194 194 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 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= 44367 LenC2= 7449 LenP2D= 24475. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 3.67D-04 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= 194 194 194 194 194 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -930.357485580943 -930.470999054520 -0.113513473577 -930.597539194398 -0.126540139878 -928.181710973499 2.415828220899 -930.366155264314 -2.184444290815 -930.685635302621 -0.319480038307 -930.618840459243 0.066794843378 -930.734225306240 -0.115384846997 -930.741161125065 -0.006935818824 -930.741526660557 -0.000365535492 -930.741620024155 -0.000093363598 -930.741627506440 -0.000007482286 -930.741542959812 0.000084546628 -930.741542661890 0.000000297922 -930.741543206848 -0.000000544958 -930.741543242324 -0.000000035476 -930.741543266888 -0.000000024564 -930.741543268469 -0.000000001582 -930.741543268531 -0.000000000062 -930.741543268548 -0.000000000017 -930.741543268534 0.000000000015 -930.741543269 21 9.274953076546e+02 -4.739066299483e+03 1.601656793739e+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. 1.16578938e+00 7.11597896e-01 -1.59211870e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.014397410 0.005692701 0.026179249 0.003130235 -0.076738388 -0.009169797 0.000604263 0.023228003 0.005437444 -0.017180878 0.009622668 -0.022779898 0.067356098 -0.014767094 0.013572109 -0.068580600 0.013273394 -0.014609674 0.003902328 -0.015361419 -0.002343873 0.000604775 0.014056506 -0.000786225 0.011145179 0.001866330 0.003027866 0.000366304 -0.005167748 -0.004148470 -0.008963331 0.063342099 0.005966732 -0.012694340 -0.016301321 -0.004855115 0.002313479 -0.003219279 -0.001061939 -0.012782476 -0.018995424 -0.006386544 -0.013083485 0.000701126 -0.002400920 0.007368987 0.011803365 0.003627191 -0.052196904 0.003993536 -0.004272778 0.064445771 -0.001345576 0.015884943 -0.001549774 -0.005526488 0.003639826 0.002228726 -0.007163384 -0.005254266 -0.002350559 0.009096196 -0.006808102 0.004094672 0.002345757 0.000881700 0.008143314 0.002484273 0.002049650 -0.000454135 0.000677125 0.000209123 -0.006366995 0.008981209 -0.000099832 0.001746064 -0.000849873 -0.000573897 0.004178666 -0.004871059 0.000125654 0.000287239 0.001195232 0.000250102 -0.000110032 -0.002052464 0.004699741 0.076738388 0.019274913 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -930.762552457183 -930.762592265623 -0.000039808441 -930.762590657536 0.000001608087 -930.762477839733 0.000112817803 -930.762477517561 0.000000322173 -930.762478028502 -0.000000510941 -930.762478057336 -0.000000028834 -930.762478087874 -0.000000030538 -930.762478088106 -0.000000000232 -930.762478088283 -0.000000000177 -930.762478088303 -0.000000000020 -930.762478088 11 9.266223697424e+02 -4.727891611873e+03 1.596395134546e+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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13235 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0.262781 0.366512 0.367328 0.180071 0.357219 0.391868 0.00000 1.06747415e+00 9.04174918e-01 -1.41592581e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7132 2.2982 -0.3599 3.5739 -129.4238 -97.8990 -103.1223 -3.8050 -10.4590 1.9316 -19.2754 12.2494 7.0260 -3.8050 -10.4590 1.9316 -1.9809 8.3555 -2.8554 27.9360 29.1970 18.0177 20.5333 2.7897 21.4993 15.4869 -5680.0984 -1553.7523 -520.4216 -160.9047 -180.7476 196.1734 -138.1214 -282.2073 -202.9900 -1271.7169 -949.4793 -374.7723 -172.4738 -62.4730 7.9547 0 -930.7624781 7.204E-9 1.719E-5 -14.3307887,9.1070988,5.2236899,-2.8289345,-7.776005,1.4360836 C01 [X(C11H11N1O6)] 1.0674741 0.9041749 -0.1415926 @ -0.000010884 0.000012841 0.000022625 0.000026593 0.000023504 -0.000016846 -0.000005895 0.000001214 0.000000006 0.000003168 -0.000010503 0.000025696 0.000008075 -0.000002939 -0.000001122 -0.000003333 -0.000014802 0.000008366 -0.000009562 0.000014612 0.000029667 0.000049733 -0.000024644 -0.000044133 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AuxInfo=1/0/N:16,14,13,8,18,15,9,12,11,10,17,7,6,3,2,1,4,5/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,11.3,13.1,15.1,18.1/rA:29OO1OOO1O1NCC3CC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;s1s8;s2s8s9;s7s9;s9;s12;s3s13;s14s15;s4s5s10;s6s7;s8;s8;s10;s13;s14;s16;s7;s1;s18;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000191011 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H11NO6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.12079999999986 0 1 AuxInfo=1/0/N:16,14,13,8,18,15,9,12,11,10,17,7,6,3,2,1,4,5/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,11.3,13.1,15.1,18.1/rA:29OO1OOO1O1NCC3CC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;s1s8;s2s8s9;s7s9;s9;s12;s3s13;s14s15;s4s5s10;s6s7;s8;s8;s10;s13;s14;s16;s7;s1;s18;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26510.inp" -scrdir="/scratch/" chk=000191011-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 000191011 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 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 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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| 0.000098 0.000035 0.045061 0.013858 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.780979e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1274.1116305084 202 476 202 66 66 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 0 242.12079999999986 AuxInfo=1/0/N:16,14,13,8,18,15,9,12,11,10,17,7,6,3,2,1,4,5/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,11.3,13.1,15.1,18.1/rA:29OO1OOO1O1NCC3CC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;s1s8;s2s8s9;s7s9;s9;s12;s3s13;s14s15;s4s5s10;s6s7;s8;s8;s10;s13;s14;s16;s7;s1;s18;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.069463 0.000000 7.298191 6.149163 0.000000 3.660373 3.237559 6.996708 0.000000 2.750854 4.714432 8.394714 2.325898 0.000000 8.910411 4.969274 6.611907 7.255338 9.342013 0.000000 6.540283 2.617210 5.657936 5.125096 7.075085 2.375037 0.000000 2.422877 2.425666 5.224895 2.869924 3.669259 6.753090 4.439965 0.000000 4.989416 2.418335 3.774810 4.201513 5.896467 4.456809 2.462265 2.603983 0.000000 1.459873 2.786420 6.746563 2.436148 2.454965 7.648299 5.278908 1.539113 3.939051 0.000000 3.738865 1.283028 4.994862 3.166145 4.640534 5.239132 2.910052 1.531567 1.483264 2.566905 0.000000 6.267837 2.920372 4.247151 5.076672 6.997224 3.031141 1.410927 3.941357 1.444533 5.115295 2.556329 0.000000 5.248954 3.694097 2.476246 4.838221 6.321798 5.423719 3.755593 2.948058 1.428024 4.469822 2.518618 2.469685 0.000000 7.462673 4.342810 3.694114 6.257476 8.221390 2.920698 2.475526 5.080355 2.478056 6.385184 3.849225 1.426311 2.826781 0.000000 6.622616 4.880459 1.404270 6.059511 7.648235 5.350477 4.255910 4.350438 2.466214 5.871577 3.814497 2.845127 1.404033 2.445736 0.000000 7.611527 5.137261 2.398448 6.673991 8.501481 4.256919 3.752078 5.242184 2.849086 6.697543 4.332132 2.456212 2.443082 1.400467 1.418179 0.000000 2.437477 3.519312 7.372989 1.386948 1.253547 8.121759 5.841195 2.578746 4.667268 1.530396 3.406798 5.745990 5.188589 6.984683 6.526673 7.314155 0.000000 7.851577 3.829024 6.607883 6.247758 8.257533 1.262521 1.390327 5.816530 3.795052 6.568969 4.285821 2.523535 4.988804 3.025366 5.244378 4.424259 7.051407 0.000000 2.901887 3.234052 4.761879 2.794712 3.675876 7.106023 4.907080 1.103298 2.811809 2.187088 2.183014 4.199760 2.748874 5.155014 4.064618 5.101502 2.686371 6.278545 0.000000 2.395946 3.053447 5.106819 3.939986 4.372190 7.172891 4.917356 1.108195 2.960347 2.130698 2.159513 4.313697 3.037798 5.341254 4.372212 5.364669 3.436599 6.288475 1.775546 0.000000 2.129158 2.298383 7.290800 2.812941 3.008626 7.265533 4.914565 2.162874 4.071466 1.111569 2.592455 5.029887 4.888621 6.396806 6.272039 6.915680 2.128761 6.105169 3.053251 2.661677 0.000000 4.588021 4.003649 2.728274 4.665050 5.808386 6.470036 4.643769 2.535317 2.187123 4.041982 2.725981 3.465242 1.095563 3.922246 2.162919 3.432605 4.785540 5.946580 2.133037 2.468050 4.661887 0.000000 8.410588 5.005787 4.570249 7.029173 9.077911 2.167202 2.694998 6.052642 3.459728 7.278580 4.722453 2.170315 3.918271 1.091542 3.440564 2.172851 7.835440 2.699275 6.176404 6.340945 7.186926 5.013762 0.000000 8.649674 6.216343 2.585556 7.690438 9.533457 4.687130 4.646540 6.298529 3.942912 7.769866 5.425770 3.452937 3.424844 2.174922 2.168109 1.094030 8.361555 5.104789 6.098330 6.378648 8.007691 4.321454 2.521732 0.000000 5.781480 1.731483 6.143430 4.457122 6.277713 3.275067 1.042966 3.891386 2.536300 4.495999 2.401231 2.053764 3.956473 3.360834 4.749963 4.509497 5.070282 2.100622 4.507044 4.433045 4.005991 4.662132 3.715675 5.486459 0.000000 0.995445 4.732572 8.127706 3.754516 2.219792 9.643209 7.269732 3.235796 5.817760 2.007644 4.520754 7.071617 6.099473 8.292994 7.473727 8.464190 2.385264 8.549951 3.568271 3.359559 2.592921 5.422150 9.226484 9.504549 6.461196 0.000000 7.991160 3.931350 7.616769 6.351901 8.269820 2.080754 2.066049 6.179001 4.512520 6.693328 4.681479 3.419642 5.820969 4.108960 6.231479 5.500729 7.121697 1.112728 6.747178 6.694122 6.075446 6.699186 3.808027 6.212328 2.288955 8.618242 0.000000 6.783690 6.212602 0.989307 6.787583 7.955422 7.341961 6.131071 4.911985 3.976631 6.390876 4.978241 4.738333 2.557900 4.430758 1.992112 3.247292 7.019690 7.205020 4.355436 4.710721 7.047373 2.386784 5.387258 3.560406 6.474843 7.584605 8.156421 0.000000 4.388374 4.131742 7.690468 0.995915 2.424804 7.844127 5.846453 3.833389 5.065998 3.304819 4.124715 5.849965 5.657541 6.969054 6.803262 7.382589 1.967601 6.868818 3.631834 4.890524 3.662993 5.483915 7.689236 8.357553 5.209904 4.297503 6.922579 7.479366 0.000000 C11H11NO6 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 0 242.12079999999986 AuxInfo=1/0/N:16,14,13,8,18,15,9,12,11,10,17,7,6,3,2,1,4,5/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,11.3,13.1,15.1,18.1/rA:29OO1OOO1O1NCC3CC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;s1s8;s2s8s9;s7s9;s9;s12;s3s13;s14s15;s4s5s10;s6s7;s8;s8;s10;s13;s14;s16;s7;s1;s18;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5798484 0.2282777 0.1795574 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= 44367 LenC2= 7449 LenP2D= 24475. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 3.67D-04 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= 194 194 194 194 194 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -930.376892373170 -930.368313911953 0.008578461217 -930.029114163857 0.339199748096 -930.461623683512 -0.432509519655 -930.679896418095 -0.218272734583 -930.647988233032 0.031908185063 -930.726394999475 -0.078406766443 -930.760732990497 -0.034337991021 -930.762332953784 -0.001599963287 -930.762496795486 -0.000163841702 -930.762513613738 -0.000016818251 -930.762514989260 -0.000001375522 -930.762528828573 -0.000013839313 -930.762527930019 0.000000898554 -930.762529109399 -0.000001179380 -930.762529099909 0.000000009490 -930.762529114609 -0.000000014699 -930.762529115964 -0.000000001355 -930.762529115980 -0.000000000016 -930.762529116036 -0.000000000055 -930.762529116 20 9.266221498788e+02 -4.727891105483e+03 1.596394795980e+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=214388094. 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= 9.97D-15 1.11D-09 XBig12= 6.20D+02 1.85D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.97D-15 1.11D-09 XBig12= 2.42D+02 2.38D+00. 87 vectors produced by pass 2 Test12= 9.97D-15 1.11D-09 XBig12= 7.84D-01 8.98D-02. 87 vectors produced by pass 3 Test12= 9.97D-15 1.11D-09 XBig12= 9.97D-04 3.95D-03. 73 vectors produced by pass 4 Test12= 9.97D-15 1.11D-09 XBig12= 1.82D-07 4.71D-05. 15 vectors produced by pass 5 Test12= 9.97D-15 1.11D-09 XBig12= 1.03D-11 3.43D-07. 2 vectors produced by pass 6 Test12= 9.97D-15 1.11D-09 XBig12= 1.98D-15 3.93D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 438 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 207.776 -9.683 181.315 14.538 1.733 84.376 421.976 -20.468 379.374 49.261 11.178 137.212 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1751.200S 2017-10-17T18:25:36.000+02:00 -18.84068 -18.81192 -18.79705 -18.78361 -18.77567 -18.75350 -14.04534 -10.06314 -10.01883 -10.00862 -9.99010 -9.98839 -9.97990 -9.94891 -9.93886 -9.93537 -9.93171 -9.92323 -1.04824 -0.99022 -0.97779 -0.97156 -0.95956 -0.94422 -0.87425 -0.79842 -0.74588 -0.71873 -0.69959 -0.65780 -0.61303 -0.61109 -0.57551 -0.55232 -0.53835 -0.50601 -0.49812 -0.48778 -0.47604 -0.46204 -0.44907 -0.43385 -0.42958 -0.41534 -0.40871 -0.40040 -0.39286 -0.39032 -0.38612 -0.37147 -0.36572 -0.36438 -0.35723 -0.34376 -0.34120 -0.32614 -0.31556 -0.30722 -0.30305 -0.26829 -0.26568 -0.25603 -0.24811 -0.22937 -0.21359 -0.20318 -0.12021 -0.07768 -0.06410 -0.02776 -0.01119 0.01125 0.01292 0.03981 0.06431 0.07907 0.09499 0.09784 0.10376 0.11652 0.11916 0.12716 0.13517 0.13991 0.15515 0.16280 0.16878 0.18108 0.18418 0.19355 0.20206 0.20961 0.23292 0.24517 0.24797 0.25329 0.25582 0.26291 0.26707 0.27399 0.27970 0.28493 0.29820 0.30573 0.32491 0.33032 0.33673 0.34343 0.35410 0.36262 0.36319 0.36674 0.37820 0.38243 0.38349 0.39520 0.40005 0.41109 0.42669 0.42791 0.44611 0.45255 0.46158 0.47848 0.49520 0.50432 0.51208 0.52634 0.53485 0.55673 0.57552 0.58018 0.59042 0.60245 0.60993 0.62061 0.63640 0.65479 0.66908 0.67395 0.67543 0.69961 0.72153 0.72685 0.74244 0.76839 0.77904 0.78272 0.79496 0.80778 0.81328 0.82282 0.84822 0.86622 0.88380 0.89920 0.92176 0.94469 0.96018 0.96538 0.97925 0.99988 1.00575 1.02567 1.06021 1.07208 1.08877 1.10122 1.13159 1.16603 1.18877 1.20000 1.25464 1.29349 1.33269 1.37611 1.40171 1.43343 1.53777 1.65020 1.65577 1.68570 1.71841 1.73358 22.26141 22.37205 22.40382 22.49441 22.54125 22.56070 22.61368 22.62827 22.66523 22.69661 22.76042 31.48847 41.42215 41.48730 41.49840 41.50481 41.51918 41.53471 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 O O O O O O N C C C C C C C C C C C H H H H H H H H H H H -0.468217 -0.299922 -0.425577 -0.394509 -0.248086 -0.254685 -0.398293 -0.523878 0.203231 -0.126438 0.199589 0.281353 -0.501330 -0.321800 0.274202 -0.349145 0.143829 -0.079656 0.244457 0.284336 0.279029 0.239127 0.316572 0.262803 0.366507 0.367324 0.180084 0.357231 0.391864 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O O O N C C C C C C C C C C C -0.100893 -0.299922 -0.068347 -0.002645 -0.248086 -0.254685 -0.031786 0.004915 0.203231 0.152591 0.199589 0.281353 -0.262203 -0.005228 0.274202 -0.086342 0.143829 0.100427 0.00000 -1.00681598e+00 8.47434813e-01 4.95735996e-01 2.07776051e+02 -9.68322230e+00 1.81315051e+02 1.45380685e+01 1.73297571e+00 8.43758241e+01 0.0003 0.0006 0.0008 1.2911 4.7655 6.3215 22.5902 30.6997 44.3033 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 22.5520 30.6899 44.3003 68.5115 91.0682 96.4219 148.8829 156.1889 169.1388 200.2945 240.0955 260.7321 271.4421 287.4246 328.1178 345.2494 376.0120 401.9053 407.5348 411.7200 423.3640 443.6979 463.0606 484.3315 526.7255 568.5740 602.7832 617.8924 664.0473 690.9305 721.5115 733.1826 738.5033 809.9585 839.7406 843.2621 862.5142 906.1565 933.1277 956.1441 973.8578 991.2549 999.4891 1020.9202 1070.0799 1075.4820 1108.2204 1125.0012 1145.3559 1181.1927 1214.4263 1234.0702 1248.5851 1276.0135 1279.7693 1299.1639 1306.4706 1340.2534 1381.8292 1388.9490 1394.8454 1418.9841 1440.7867 1451.9795 1526.1494 1564.0550 1592.3333 1626.5894 1632.0027 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