Gaussian 09 GINC-KIMIK2067 CBGUSER 000266388 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 182.15649999999994 0 1 AuxInfo=1/0/N:14,15,10,12,11,13,6,8,7,9,4,5,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:28NCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1s2;s2;s3;s4;s5;s4;s5;s6;s7;s8;s9;s10s12;s11s13;s2;s3;s1;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1866.inp" -scrdir="/scratch/" chk=000266388.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 000266388 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 2 3 18 3 4 16 5 17 6 8 7 9 10 19 11 20 12 21 13 22 14 23 15 24 14 25 15 26 27 28 1.4984 1.491 1.0221 1.5328 1.4906 1.1029 1.4899 1.1065 1.402 1.4047 1.4023 1.4022 1.3976 1.0922 1.3975 1.0894 1.3968 1.0876 1.3974 1.0888 1.3982 1.0888 1.3987 1.0891 1.399 1.0884 1.3988 1.089 1.0878 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 2 3 1 1 3 3 4 1 1 2 2 5 2 2 6 3 3 7 4 4 10 5 5 11 4 4 12 5 5 13 6 6 14 7 7 15 8 8 14 9 9 15 10 10 12 11 11 13 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 18 18 4 16 4 16 16 5 17 5 17 17 6 8 8 7 9 9 10 19 19 11 20 20 12 21 21 13 22 22 14 23 23 15 24 24 14 25 25 15 26 26 12 27 27 13 28 28 114.5538 115.3317 118.0587 118.8381 120.2992 118.155 112.7137 121.7795 113.9988 120.2999 118.6361 112.859 121.6764 118.4801 119.8433 120.0416 119.9231 120.0161 119.9216 119.6405 120.4377 119.8419 120.0272 120.1289 119.9119 120.2213 119.8666 119.8537 119.9538 120.192 120.2452 119.754 120.0008 120.1786 119.8394 119.9818 120.2095 119.8511 119.9394 120.1683 119.8662 119.9654 119.8682 120.0897 120.0421 119.9402 120.0307 120.029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 18 18 18 18 4 4 16 16 1 1 3 3 16 16 1 1 2 2 17 17 2 2 8 8 2 2 6 6 3 3 9 9 3 3 7 7 4 4 19 19 5 5 20 20 4 4 21 21 5 5 22 22 6 6 23 23 7 7 24 24 8 8 25 25 9 9 26 26 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 4 16 5 17 5 17 5 17 6 8 6 8 6 8 7 9 7 9 7 9 10 19 10 19 12 21 12 21 11 20 11 20 13 22 13 22 14 23 14 23 15 24 15 24 14 25 14 25 15 26 15 26 12 27 12 27 13 28 13 28 10 27 10 27 11 28 11 28 -142.9926 -0.5263 3.3491 144.2479 142.2236 -4.0509 -2.8573 -149.1318 9.9473 -170.2154 78.4652 -101.6975 -134.7044 45.1329 52.7954 -128.7988 123.4247 -58.1695 -88.502 89.9038 179.6234 -0.5248 -0.2117 179.6401 -179.7753 0.398 0.0651 -179.7616 178.7955 -0.6973 0.3911 -179.1017 -178.7421 0.9745 -0.3359 179.3807 0.1848 -179.8808 -179.6658 0.2687 -0.1528 -179.9931 179.3394 -0.5008 0.1094 -179.907 179.9367 -0.0796 0.0421 179.9674 -179.6739 0.2514 -0.0106 179.97 -179.9448 0.0357 -0.1405 -179.9771 179.6995 -0.1371 -0.1369 179.8825 179.8794 -0.1012 0.1962 -179.9672 -179.7291 0.1075 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 168 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 28 28 28 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= 6786 NPrTT= 34807 LenC2= 6152 LenP2D= 20793. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 9.82D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00183 0.00229 0.01608 0.01701 0.01933 0.02035 0.02077 0.02088 0.02096 0.02099 0.02106 0.02107 0.02111 0.02112 0.02119 0.02122 0.02125 0.02141 0.02170 0.02231 0.02341 0.02793 0.03029 0.03758 0.04064 0.09179 0.11470 0.12952 0.15420 0.15863 0.15966 0.15992 0.16000 0.16004 0.16007 0.16018 0.16062 0.16266 0.16491 0.19154 0.21580 0.22003 0.22032 0.22182 0.22698 0.23373 0.23680 0.24134 0.25446 0.25712 0.26943 0.32877 0.33076 0.34220 0.34661 0.34779 0.34931 0.34935 0.34947 0.34979 0.34999 0.35037 0.35094 0.36014 0.36679 0.39360 0.41597 0.41721 0.41878 0.42675 0.43777 0.45461 0.45661 0.46057 0.46145 0.46288 0.46669 0.49884 RFO step: Lambda=-4.52252603D-08. 1 2 0.00052303 0.00000016 0.00000030 0.00000028 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 2.86028 2.87195 1.96297 2.91302 2.82815 2.07870 2.82710 2.07233 2.68031 2.68160 2.68308 2.68729 2.66775 2.07029 2.66810 2.07284 2.66894 2.07390 2.66586 2.07591 2.67432 2.07138 2.67129 2.07073 2.67320 2.07121 2.67408 2.07086 2.07093 2.07007 1.95450 1.93792 2.05370 2.05514 2.12558 1.99049 2.00625 2.13325 1.96093 2.11930 2.01554 2.00402 2.11256 2.09068 2.07969 2.08242 2.13416 2.06652 2.09966 2.06512 2.11801 2.11025 2.08161 2.09132 2.10319 2.08870 2.09129 2.10762 2.10035 2.07520 2.10013 2.09108 2.09196 2.09757 2.09077 2.09484 2.09605 2.09233 2.09480 2.09963 2.09101 2.09255 2.08763 2.09862 2.09691 2.08476 2.09954 2.09889 -2.52834 -0.00648 0.10096 2.59205 2.49572 -0.06539 -0.03635 -2.59746 -0.19515 2.97109 1.02216 -2.09479 -2.73400 0.43225 2.50771 -0.61961 -2.53349 0.62238 0.03115 -3.09616 -3.11489 0.05649 0.00221 -3.10959 3.11355 -0.02634 -0.00386 3.13944 -3.13644 0.00632 -0.00858 3.13419 3.13462 -0.01387 0.00718 -3.14131 0.00260 -3.13360 3.11349 -0.02272 0.00544 -3.14054 -3.13733 -0.00012 0.00070 3.13963 3.14059 -0.00367 -0.00265 3.14008 -3.13745 0.00529 -0.00577 -3.14086 3.13043 -0.00466 -0.00072 3.13841 -3.13791 0.00121 0.00412 3.13921 -3.13481 0.00029 -0.00066 -3.13978 3.13979 0.00066 -0.00003 -0.00001 -0.00002 -0.00002 -0.00001 0.00004 -0.00003 0.00001 0.00002 -0.00001 0.00001 -0.00002 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 0.00001 0.00002 -0.00001 0.00003 -0.00003 -0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00003 0.00003 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 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 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00026 0.00008 -0.00006 0.00002 0.00000 0.00005 -0.00009 0.00001 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00003 0.00002 -0.00008 -0.00001 -0.00001 -0.00002 0.00000 -0.00003 -0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00010 0.00003 0.00003 0.00018 -0.00017 0.00007 -0.00009 -0.00014 0.00013 0.00000 -0.00007 0.00009 0.00000 0.00001 -0.00002 0.00005 0.00002 -0.00008 0.00000 -0.00003 0.00003 0.00003 -0.00003 0.00000 0.00001 -0.00003 0.00002 0.00005 0.00002 -0.00007 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00002 0.00000 0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00003 0.00000 0.00003 -0.00019 -0.00003 -0.00012 0.00006 0.00009 0.00001 0.00043 0.00035 -0.00077 -0.00067 -0.00071 -0.00062 -0.00101 -0.00091 -0.00020 0.00016 -0.00042 -0.00006 -0.00039 -0.00003 0.00010 0.00013 0.00001 0.00003 -0.00014 -0.00008 -0.00005 0.00001 0.00052 0.00045 0.00018 0.00011 -0.00056 -0.00071 -0.00021 -0.00036 0.00000 0.00006 -0.00002 0.00003 -0.00006 -0.00013 0.00002 -0.00005 0.00007 0.00000 0.00002 -0.00005 0.00011 0.00005 0.00026 0.00020 0.00003 0.00008 -0.00003 0.00002 -0.00004 -0.00006 0.00003 0.00001 -0.00006 -0.00012 0.00001 -0.00005 0.00002 0.00004 0.00008 0.00010 -0.00010 -0.00011 -0.00003 0.00004 0.00001 0.00006 0.00000 0.00001 0.00004 -0.00002 0.00003 -0.00003 -0.00006 0.00003 -0.00003 0.00002 -0.00002 0.00002 -0.00004 0.00002 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00004 0.00000 0.00000 -0.00001 0.00036 0.00022 0.00002 0.00044 -0.00004 0.00000 -0.00023 -0.00010 0.00005 -0.00007 0.00006 0.00005 -0.00005 0.00003 0.00002 -0.00001 -0.00003 0.00004 -0.00001 -0.00002 0.00003 -0.00002 0.00006 -0.00003 0.00000 0.00000 0.00000 -0.00002 -0.00005 0.00007 -0.00001 0.00001 0.00000 -0.00002 -0.00006 0.00007 -0.00002 0.00000 0.00002 -0.00001 -0.00003 0.00003 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00005 0.00033 -0.00038 -0.00037 0.00009 -0.00001 0.00062 0.00053 0.00017 0.00015 0.00013 0.00010 -0.00033 -0.00036 0.00024 -0.00002 0.00014 -0.00013 0.00023 -0.00003 -0.00002 -0.00006 0.00000 -0.00003 0.00000 0.00002 -0.00002 0.00000 -0.00030 0.00002 -0.00005 0.00028 0.00036 0.00003 0.00010 -0.00023 0.00007 -0.00003 0.00010 0.00000 0.00014 0.00027 -0.00019 -0.00006 -0.00002 0.00016 -0.00004 0.00014 -0.00024 -0.00011 0.00009 0.00022 -0.00011 -0.00010 -0.00001 0.00000 -0.00028 -0.00005 -0.00041 -0.00018 0.00009 0.00007 -0.00009 -0.00010 0.00033 0.00010 0.00020 -0.00003 -0.00037 -0.00004 -0.00009 0.00006 0.00001 0.00012 -0.00009 0.00002 0.00005 -0.00002 0.00002 -0.00001 -0.00006 0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00002 -0.00007 0.00001 -0.00001 -0.00001 0.00000 -0.00003 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00046 0.00025 0.00004 0.00061 -0.00020 0.00007 -0.00032 -0.00024 0.00018 -0.00006 -0.00001 0.00014 -0.00005 0.00004 0.00000 0.00004 -0.00001 -0.00003 -0.00001 -0.00004 0.00006 0.00001 0.00002 -0.00003 0.00001 -0.00002 0.00002 0.00003 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00007 0.00005 -0.00002 0.00003 -0.00001 0.00000 -0.00002 0.00002 0.00003 0.00001 -0.00003 -0.00001 0.00002 0.00000 -0.00013 0.00030 -0.00050 -0.00031 0.00018 0.00000 0.00105 0.00087 -0.00059 -0.00052 -0.00058 -0.00051 -0.00134 -0.00127 0.00005 0.00014 -0.00028 -0.00019 -0.00016 -0.00007 0.00008 0.00007 0.00001 0.00000 -0.00014 -0.00006 -0.00007 0.00001 0.00022 0.00047 0.00013 0.00038 -0.00020 -0.00068 -0.00011 -0.00060 0.00007 0.00003 0.00007 0.00003 0.00009 0.00014 -0.00017 -0.00012 0.00005 0.00016 -0.00002 0.00008 -0.00013 -0.00006 0.00035 0.00042 -0.00008 -0.00002 -0.00004 0.00002 -0.00032 -0.00012 -0.00038 -0.00017 0.00003 -0.00004 -0.00008 -0.00015 0.00034 0.00014 0.00028 0.00007 2.85991 2.87192 1.96289 2.91309 2.82817 2.07882 2.82701 2.07236 2.68035 2.68158 2.68310 2.68729 2.66769 2.07030 2.66808 2.07285 2.66893 2.07389 2.66583 2.07584 2.67433 2.07137 2.67128 2.07074 2.67317 2.07121 2.67409 2.07086 2.07092 2.07005 1.95496 1.93818 2.05374 2.05575 2.12538 1.99056 2.00592 2.13301 1.96111 2.11923 2.01553 2.00416 2.11251 2.09072 2.07969 2.08246 2.13415 2.06649 2.09965 2.06507 2.11807 2.11026 2.08163 2.09129 2.10320 2.08868 2.09130 2.10764 2.10033 2.07519 2.10013 2.09109 2.09196 2.09758 2.09071 2.09489 2.09603 2.09237 2.09479 2.09963 2.09099 2.09257 2.08766 2.09863 2.09688 2.08474 2.09956 2.09888 -2.52848 -0.00618 0.10046 2.59174 2.49590 -0.06538 -0.03530 -2.59659 -0.19575 2.97057 1.02157 -2.09530 -2.73533 0.43098 2.50775 -0.61947 -2.53378 0.62219 0.03099 -3.09623 -3.11481 0.05657 0.00222 -3.10959 3.11341 -0.02640 -0.00393 3.13944 -3.13623 0.00679 -0.00844 3.13457 3.13442 -0.01455 0.00707 3.14128 0.00267 -3.13358 3.11356 -0.02269 0.00553 -3.14040 -3.13750 -0.00024 0.00075 3.13979 3.14056 -0.00358 -0.00278 3.14002 -3.13710 0.00570 -0.00586 -3.14088 3.13038 -0.00463 -0.00104 3.13829 -3.13829 0.00105 0.00415 3.13917 -3.13489 0.00014 -0.00031 -3.13965 3.14007 0.00073 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000011 0.001833 0.000523 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.150364e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 2 3 18 3 4 16 5 17 6 8 7 9 10 19 11 20 12 21 13 22 14 23 15 24 14 25 15 26 27 28 1.5136 1.5198 1.0388 1.5415 1.4966 1.1 1.496 1.0966 1.4184 1.419 1.4198 1.4221 1.4117 1.0956 1.4119 1.0969 1.4123 1.0975 1.4107 1.0985 1.4152 1.0961 1.4136 1.0958 1.4146 1.096 1.4151 1.0959 1.0959 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 2 3 1 1 3 3 4 1 1 2 2 5 2 2 6 3 3 7 4 4 10 5 5 11 4 4 12 5 5 13 6 6 14 7 7 15 8 8 14 9 9 15 10 10 12 11 11 13 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 18 18 4 16 4 16 16 5 17 5 17 17 6 8 8 7 9 9 10 19 19 11 20 20 12 21 21 13 22 22 14 23 23 15 24 24 14 25 25 15 26 26 12 27 27 13 28 28 111.9849 111.0349 117.6682 117.7507 121.787 114.0465 114.9494 122.2261 112.3533 121.4268 115.4819 114.8218 121.0409 119.787 119.1573 119.3136 122.2785 118.403 120.3019 118.3224 121.353 120.9085 119.2675 119.8241 120.5041 119.6739 119.8219 120.7575 120.3413 118.9 120.3285 119.8103 119.8605 120.1817 119.7923 120.0254 120.0948 119.8819 120.0232 120.3 119.8058 119.8942 119.6124 120.2423 120.1442 119.4477 120.2948 120.2573 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 18 18 18 18 4 4 16 16 1 1 3 3 16 16 1 1 2 2 17 17 2 2 8 8 2 2 6 6 3 3 9 9 3 3 7 7 4 4 19 19 5 5 20 20 4 4 21 21 5 5 22 22 6 6 23 23 7 7 24 24 8 8 25 25 9 9 26 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 4 16 5 17 5 17 5 17 6 8 6 8 6 8 7 9 7 9 7 9 10 19 10 19 12 21 12 21 11 20 11 20 13 22 13 22 14 23 14 23 15 24 15 24 14 25 14 25 15 26 15 26 12 27 12 27 13 28 13 28 10 27 10 27 11 28 11 -144.8634 -0.3711 5.7844 148.5134 142.9945 -3.7463 -2.0828 -148.8236 -11.1815 170.2308 58.5652 -120.0225 -156.6464 24.7659 143.681 -35.5008 -145.1586 35.6596 1.7847 -177.3971 -178.47 3.2369 0.1264 -178.1667 178.3934 -1.5092 -0.2209 179.8765 -179.705 0.3622 -0.4914 179.5758 179.6003 -0.7947 0.4113 180.0164 0.1492 -179.5422 178.3897 -1.3017 0.3119 -179.9395 -179.7557 -0.0071 0.0399 179.8875 179.9424 -0.21 -0.152 179.9135 -179.7627 0.3029 -0.3308 -179.958 179.3604 -0.2668 -0.0411 179.8175 -179.7891 0.0695 0.2362 179.8638 -179.6112 0.0163 -0.0377 -179.8964 179.8966 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 182.15649999999994 AuxInfo=1/0/N:14,15,10,12,11,13,6,8,7,9,4,5,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:28NCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1s2;s2;s3;s4;s5;s4;s5;s6;s7;s8;s9;s10s12;s11s13;s2;s3;s1;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.498429 0.000000 1.490953 1.532809 0.000000 2.562852 1.490556 2.622334 0.000000 2.604365 2.621814 1.489943 3.892139 0.000000 2.942509 2.526272 3.397661 1.401985 4.841985 0.000000 3.175366 3.713211 2.505652 5.060436 1.402286 5.829628 0.000000 3.834131 2.488361 3.541956 1.404734 4.545798 2.428769 5.869187 0.000000 3.723201 3.210911 2.504122 4.306015 1.402246 5.491786 2.428993 4.536372 0.000000 4.337650 3.801922 4.671246 2.423570 6.097087 1.397618 7.148473 2.798187 6.612872 0.000000 4.516949 4.905642 3.787505 6.275082 2.422742 7.152149 1.397486 6.932025 2.799165 8.454938 0.000000 4.983228 3.776570 4.775635 2.425112 5.864057 2.798941 7.179322 1.396785 5.845002 2.420893 8.268781 0.000000 4.916676 4.538738 3.786532 5.686183 2.422813 6.880459 2.799368 5.850296 1.397443 8.008566 2.421986 7.144586 0.000000 5.188439 4.291408 5.241627 2.801243 6.532770 2.424250 7.740305 2.423814 6.765397 1.398218 8.951893 1.399048 8.126237 0.000000 5.240037 5.242742 4.288181 6.539173 2.798421 7.606206 2.423764 6.925994 2.423660 8.833672 1.398723 8.255760 1.398790 9.123209 0.000000 2.248507 1.102865 2.271816 2.169692 2.822996 3.347026 3.902897 2.734215 3.081495 4.515768 4.892578 4.083965 4.268681 4.812172 5.044263 0.000000 2.188409 2.280216 1.106469 2.833852 2.173714 3.353883 3.053224 3.684733 3.061517 4.469024 4.305639 4.719814 4.311255 5.050282 4.815443 3.191237 0.000000 1.022122 2.136097 2.138160 3.381494 2.735250 3.806920 2.974898 4.583600 3.871719 5.199982 4.202810 5.790697 4.877532 6.048145 5.013806 2.455406 3.007864 0.000000 2.562112 2.743526 3.368761 2.161743 4.832570 1.092226 5.594708 3.416870 5.724295 2.166325 6.970089 3.891145 7.074331 3.416270 7.614050 3.644861 3.337954 3.358320 0.000000 2.975794 3.923584 2.715588 5.219073 2.163822 5.747057 1.089405 6.227185 3.416237 7.089435 2.160585 7.481407 3.888726 7.858669 3.411333 4.283359 3.150262 2.703709 5.315080 0.000000 4.166509 2.688601 3.631807 2.166620 4.301329 3.416061 5.678027 1.087626 3.978400 3.885805 6.573791 2.155688 5.181880 3.407944 6.367642 2.589753 3.915899 4.788878 4.316723 6.211730 0.000000 3.943412 3.032577 2.711611 3.829771 2.162509 5.120054 3.415212 3.758075 1.088811 6.094935 3.887958 5.008217 2.160724 6.051389 3.411159 2.851246 3.164640 4.265398 5.553012 4.314967 3.067987 0.000000 4.964386 4.679688 5.446028 3.409146 6.915769 2.156173 7.861851 3.886949 7.547726 1.088762 9.210404 3.408070 8.944552 2.159347 9.693308 5.444943 5.166321 5.797781 2.491276 7.678254 4.974567 7.094927 0.000000 5.214766 5.801984 4.660990 7.192190 3.409508 7.972860 2.157228 7.936333 3.888239 9.302105 1.089078 9.269530 3.409009 9.886838 2.159861 5.814339 5.131894 4.791078 7.679956 2.486217 7.623169 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5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.15971 0.83047 0.86692 0.86923 1.04065 0.93871 0.97310 0.29057 0.24305 0.17113 1.17427 0.81407 0.74172 0.61208 0.90102 0.81488 0.91139 0.09219 0.06584 0.19625 1.17428 0.81407 0.74324 0.57818 0.89431 0.83379 0.89685 0.08009 0.12901 0.16271 1.17437 0.81393 0.76052 0.37072 0.89839 0.92678 0.78137 -0.16170 -0.20699 0.17694 1.17435 0.81394 0.75798 0.37729 0.91050 0.92572 0.77274 -0.15939 -0.19726 0.19496 1.17436 0.81402 0.75229 0.55033 0.90945 0.95261 0.76613 0.02840 0.23111 0.22229 1.17436 0.81402 0.75129 0.54438 0.92236 0.94112 0.76617 0.04714 0.22502 0.24556 1.17435 0.81404 0.75106 0.53040 0.92260 0.92529 0.78591 0.13702 0.12521 0.24925 1.17436 0.81400 0.75268 0.53733 0.93859 0.92497 0.76513 0.13442 0.12339 0.23921 1.17439 0.81411 0.75593 0.50634 0.92330 0.92984 0.76747 0.07330 0.03884 0.24061 1.17439 0.81412 0.75663 0.50546 0.93487 0.92941 0.75591 0.08210 0.02819 0.23837 1.17439 0.81412 0.75549 0.51000 0.91186 0.94014 0.76997 -0.00036 0.13438 0.22418 1.17439 0.81411 0.75601 0.51009 0.92247 0.94228 0.75598 -0.03313 0.14635 0.24300 1.17439 0.81415 0.75521 0.51781 0.92922 0.91814 0.77492 0.14600 -0.01665 0.23348 1.17439 0.81415 0.75583 0.51948 0.94189 0.91812 0.76071 0.12997 -0.01062 0.23854 0.51212 0.24637 0.51099 0.22736 0.50612 0.22292 0.51235 0.20655 0.51841 0.22911 0.52089 0.24618 0.51896 0.23535 0.51977 0.25204 0.51921 0.24876 0.52016 0.25343 0.51931 0.24908 0.51994 0.24983 0.51916 0.24667 1.5822 0.9911 0.5574 1.9484 -78.0528 -81.7070 -91.3496 -2.4552 2.9298 0.6016 5.6504 1.9961 -7.6465 -2.4552 2.9298 0.6016 14.8485 16.9550 -1.0688 7.4257 1.3065 -14.6631 -0.4247 -4.9923 2.6767 -1.0504 -4454.5047 -726.2963 -178.8043 33.9583 126.2868 20.3548 -8.0069 52.5304 -13.2542 -851.4888 -966.6065 -162.6114 15.7612 21.9092 11.6826 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 0 182.15649999999994 AuxInfo=1/0/N:14,15,10,12,11,13,6,8,7,9,4,5,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:28NCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1s2;s2;s3;s4;s5;s4;s5;s6;s7;s8;s9;s10s12;s11s13;s2;s3;s1;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.513596 0.000000 1.519771 1.541505 0.000000 2.575752 1.496595 2.654530 0.000000 2.640591 2.649390 1.496038 3.938678 0.000000 2.944007 2.537849 3.282419 1.418357 4.747964 0.000000 3.841892 3.860773 2.516728 4.937979 1.419825 5.618700 0.000000 3.873384 2.522600 3.732276 1.419040 4.765952 2.446759 5.682770 0.000000 3.159332 3.156690 2.555902 4.603641 1.422054 5.586965 2.441099 5.297043 0.000000 4.353467 3.831218 4.610368 2.454635 6.047776 1.411713 6.815098 2.822091 6.917833 0.000000 5.039382 5.054132 3.822255 6.213948 2.463492 6.990146 1.411895 6.845320 2.821795 8.189694 0.000000 5.030475 3.823438 4.942058 2.458254 6.063013 2.827068 6.868601 1.412341 6.687304 2.445863 8.066952 0.000000 4.538083 4.537171 3.846296 5.950308 2.462561 6.963242 2.819119 6.527633 1.410710 8.274231 2.442837 7.912373 0.000000 5.227900 4.338211 5.303985 2.841968 6.614257 2.452211 7.369335 2.449366 7.395412 1.415188 8.674490 1.414594 8.695772 0.000000 5.327681 5.334560 4.347567 6.649558 2.851897 7.578142 2.449176 7.218820 2.450883 8.843368 1.413586 8.538289 1.415064 9.275205 0.000000 2.247547 1.100000 2.228929 2.199690 2.783412 3.455965 4.081701 2.717700 2.815253 4.635047 5.060324 4.116709 4.105506 4.903978 5.076271 0.000000 2.186321 2.243526 1.096632 2.816785 2.195034 3.081438 2.662842 3.906103 3.493247 4.275311 4.072751 4.903959 4.656966 5.058983 4.894330 3.122481 0.000000 1.038761 2.132414 2.126504 3.394018 2.708945 3.892155 4.008307 4.565368 2.765643 5.286168 5.001161 5.801535 4.070495 6.105022 5.032389 2.414687 2.996736 0.000000 2.527120 2.729143 3.116383 2.164807 4.606972 1.095550 5.457344 3.430596 5.483313 2.191481 6.841663 3.922149 6.860738 3.452885 7.453682 3.757138 2.857297 3.474617 0.000000 4.098416 4.124751 2.710916 4.941907 2.177587 5.414135 1.096900 5.711293 3.435728 6.497154 2.176488 6.747044 3.916013 7.096569 3.441389 4.572276 2.391092 4.491573 5.231913 0.000000 4.217025 2.727931 3.924150 2.181756 4.652518 3.441811 5.578226 1.097461 4.968081 3.919550 6.582412 2.177330 6.073091 3.442432 6.803978 2.492799 4.289678 4.732755 4.334532 5.763153 0.000000 2.900699 2.884657 2.793970 4.345642 2.192543 5.373561 3.444068 5.020182 1.098523 6.704857 3.920158 6.426940 2.166735 7.159520 3.437946 2.328299 3.866809 2.299343 5.299778 4.353789 4.673305 0.000000 4.976640 4.711221 5.329684 3.445934 6.802276 2.175536 7.501783 3.918192 7.735735 1.096126 8.903000 3.439388 9.099830 2.179203 9.626306 5.589316 4.875445 5.913606 2.526794 7.091296 5.015647 7.543533 0.000000 5.969552 5.988199 4.691276 7.044927 3.452246 7.742697 2.175225 7.643370 3.917565 8.874487 1.095785 8.788200 3.437937 9.352087 2.179253 6.062291 4.747739 6.001396 7.585310 2.501875 7.405822 5.015941 9.540146 0.000000 6.003111 4.698060 5.831330 3.449235 6.823111 3.923099 7.584229 2.176800 7.363756 3.440516 8.697608 1.096039 8.505477 2.180347 9.119994 4.812567 5.830156 6.716022 5.018101 7.490642 2.504179 7.098330 4.346883 9.392912 0.000000 5.207622 5.201670 4.727875 6.629463 3.452280 7.701530 3.914965 7.133238 2.174360 9.014903 3.436881 8.535920 1.095853 9.388873 2.179228 4.604065 5.624267 4.584872 7.618213 5.011858 6.587333 2.486342 9.867139 4.345343 9.075644 0.000000 6.294855 5.434076 6.370440 3.937857 7.678421 3.445390 8.376938 3.442803 8.481091 2.183110 9.680022 2.181523 9.769538 1.095890 10.318916 5.980937 6.060080 7.177264 4.361884 8.043186 4.347627 8.249718 2.512898 10.314221 2.513330 10.464952 0.000000 6.397685 6.404325 5.442964 7.717916 3.947328 8.669050 3.442957 8.229726 3.443779 9.925779 2.181848 9.545231 2.182779 10.324563 1.095432 6.083847 5.969113 6.046004 8.548026 4.347173 7.751577 4.339796 10.715044 2.514491 10.078065 2.513210 11.360508 0.000000 1.7760516 0.2533949 0.2504601 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= 173 173 173 173 173 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 6786 NPrTT= 34807 LenC2= 6134 LenP2D= 20672. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 9.88D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 173 173 173 173 173 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -594.960683009787 -595.043670520500 -0.082987510713 -595.163810983936 -0.120140463436 -595.163698342554 0.000112641382 -595.171600387382 -0.007902044828 -595.171732139879 -0.000131752497 -595.171746529331 -0.000014389452 -595.171747897253 -0.000001367922 -595.171669726610 0.000078170644 -595.171669824704 -0.000000098094 -595.171669875216 -0.000000050512 -595.171669951920 -0.000000076703 -595.171669953110 -0.000000001190 -595.171669953146 -0.000000000036 -595.171669953161 -0.000000000015 -595.171669953174 -0.000000000013 -595.171669953 16 5.926137260120e+02 -3.101864986286e+03 1.054230258621e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 402653184 MDV= 281225863 LenX= 281225863 LenY= 281194446 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.22503748e-01 3.89913611e-01 2.19304108e-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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.013370797 -0.009970839 -0.005133652 -0.000699571 0.002430227 -0.002315838 0.000826585 0.004593730 -0.004484857 0.007507116 -0.004039375 0.004256410 -0.008711231 -0.003459298 0.001716336 0.001782724 -0.009794201 -0.001359060 0.000006306 -0.005793507 -0.000826995 0.001430362 0.002456150 0.001150578 -0.002524682 0.004534206 0.000373582 -0.006170156 -0.006447618 -0.002834977 0.008509016 -0.007386973 -0.000498878 -0.002377950 0.010398191 0.000308533 0.001733232 0.010863792 0.000802081 -0.010160915 0.002566499 -0.002476728 0.010077873 0.003155715 0.000598363 0.006269883 -0.001340999 -0.003687634 -0.004013996 -0.000738142 0.005937363 0.008654209 -0.000065487 0.006897508 0.003035853 -0.000808518 0.000886389 -0.001579242 -0.004507051 -0.000437556 0.004679925 0.004163280 0.002123345 -0.004083033 0.002650834 0.000361114 -0.003557673 -0.003363067 -0.001150321 0.003731924 -0.002894795 -0.000154170 -0.001688092 0.005070892 0.000100001 0.001192669 0.004602439 0.000645538 -0.005268923 0.001556934 -0.001189568 0.004768583 0.001566981 0.000393093 0.013370797 0.004726123 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -595.180009128259 -595.180107153705 -0.000098025446 -595.180107252829 -0.000000099124 -595.180232809266 -0.000125556437 -595.180232481783 0.000000327483 -595.180233121601 -0.000000639818 -595.180233171729 -0.000000050128 -595.180233178025 -0.000000006296 -595.180233178171 -0.000000000146 -595.180233178216 -0.000000000045 -595.180233178215 0.000000000002 -595.180233178 11 5.920106043770e+02 -3.081712043967e+03 1.044433375884e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 402653184 MDV= 281225863 LenX= 281225863 LenY= 281194446 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= 15576 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.004819 -9.942079 -9.941488 -9.925633 -9.914405 -9.913944 -9.912611 -9.912542 -9.911315 -9.911093 -9.903220 -9.902644 -9.901705 -9.901378 -9.895677 -0.884204 -0.782132 -0.770562 -0.694217 -0.684185 -0.681262 -0.668930 -0.604693 -0.583468 -0.554447 -0.543750 -0.532975 -0.510488 -0.485083 -0.460649 -0.439666 -0.423954 -0.408322 -0.401027 -0.390912 -0.382261 -0.378904 -0.367636 -0.353755 -0.343911 -0.334089 -0.322164 -0.310117 -0.306790 -0.297988 -0.295563 -0.290946 -0.237163 -0.232916 -0.221981 -0.217586 -0.192531 -0.054214 -0.044316 -0.033381 -0.029527 0.053538 0.066218 0.087336 0.090082 0.105543 0.107536 0.116739 0.119094 0.126947 0.131562 0.136104 0.145784 0.150848 0.158985 0.160239 0.175399 0.183117 0.191582 0.200208 0.207785 0.227068 0.232132 0.239153 0.245710 0.265834 0.273068 0.276676 0.280007 0.284198 0.299975 0.306396 0.319092 0.327905 0.334970 0.342166 0.343121 0.350459 0.354986 0.364862 0.369427 0.376367 0.379307 0.383260 0.387620 0.392879 0.399685 0.403133 0.405300 0.409454 0.412667 0.421967 0.429322 0.436368 0.445016 0.445921 0.465344 0.475132 0.490905 0.495495 0.504188 0.508589 0.541582 0.564958 0.583279 0.598271 0.611727 0.620679 0.627533 0.639430 0.651970 0.660983 0.678661 0.688002 0.703569 0.718868 0.737618 0.772352 0.827328 0.881946 0.901717 0.909984 0.914344 0.928985 0.953665 0.957811 0.984855 0.989166 1.014451 1.031341 1.040133 1.055252 1.095601 1.128124 1.147412 1.167870 1.181447 1.255083 1.260892 1.289208 1.313483 1.345630 1.379950 1.427243 1.480680 1.501964 22.275696 22.364784 22.511520 22.534649 22.548943 22.559534 22.611030 22.626602 22.671843 22.682301 22.687686 22.701068 22.770045 22.782278 31.484280 22.048348 15.956217 15.955991 15.955299 15.954666 15.955679 15.954714 15.955815 15.956160 15.954988 15.955803 15.955103 15.956007 15.956170 15.954523 1.695650 1.498711 1.500900 1.613392 1.618819 1.613320 1.609691 1.648541 1.532728 1.417885 1.427982 1.504361 1.414008 1.067042 1.033405 1.300226 1.295271 1.306674 1.374113 1.377433 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3.070181 2.754165 2.563832 2.764391 2.554579 2.557064 2.644793 2.811642 2.805046 2.745232 2.985029 2.835382 3.487243 2.906046 3.002446 57.412500 57.406934 57.415536 57.408761 57.406070 57.406065 57.402659 57.398893 57.395086 57.382399 57.397163 57.395434 57.380483 57.380781 80.072241 5.920106043770D+02 PT5660.400S Sun Mar 4 01:31:21 2018 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 N C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.383521 -0.323703 -0.306523 0.465674 0.429170 -0.400992 -0.431428 -0.415134 -0.404087 -0.224119 -0.219448 -0.234163 -0.231547 -0.246664 -0.242458 0.241509 0.261645 0.270956 0.281107 0.252483 0.232921 0.245684 0.228184 0.232031 0.226413 0.231613 0.230229 0.234168 0.00000 -9.91394 -9.91261 -9.91254 -9.91132 -9.91109 -9.90322 -9.90264 -9.90170 -9.90138 -9.89568 -0.88420 -0.78213 -0.77056 -0.69422 -0.68418 -0.68126 -0.66893 -0.60469 -0.58347 -0.55445 -0.54375 -0.53297 -0.51049 -0.48508 -0.46065 -0.43967 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.15988 0.83031 0.87870 0.89725 1.01794 1.01293 0.87014 0.28082 0.30897 0.11861 1.17430 0.81400 0.73980 0.63641 0.89601 0.85338 0.86488 0.07604 0.11173 0.16674 1.17432 0.81400 0.74066 0.63209 0.88749 0.89107 0.83410 0.07946 0.15899 0.17602 1.17440 0.81392 0.75870 0.39898 0.88158 0.91830 0.78966 -0.15238 -0.21610 0.14815 1.17440 0.81399 0.75931 0.38087 0.88611 0.81591 0.88713 -0.13280 0.03666 -0.20531 1.17438 0.81403 0.75105 0.57032 0.90205 0.93142 0.78124 0.03642 0.19692 0.22033 1.17439 0.81405 0.75223 0.55167 0.90659 0.82081 0.88466 0.11691 0.23550 0.16768 1.17439 0.81405 0.75095 0.54979 0.90735 0.91813 0.78682 0.12490 0.16691 0.22266 1.17436 0.81405 0.74801 0.56847 0.90882 0.81893 0.89194 0.08614 0.20041 0.18951 1.17442 0.81413 0.75482 0.52509 0.90605 0.92214 0.77479 0.05797 0.09597 0.20711 1.17442 0.81414 0.75534 0.53026 0.90378 0.80536 0.89386 0.04442 0.16310 0.14563 1.17442 0.81415 0.75482 0.52508 0.89870 0.92469 0.78017 0.03261 0.10206 0.22727 1.17441 0.81411 0.75477 0.53076 0.90187 0.81313 0.88884 0.04431 0.21806 0.11196 1.17442 0.81417 0.75527 0.52924 0.91684 0.90247 0.78241 0.15657 -0.01592 0.22729 1.17442 0.81417 0.75542 0.52911 0.92019 0.80897 0.87370 0.15681 0.17089 0.03880 0.51513 0.24632 0.51681 0.23123 0.50146 0.22966 0.51083 0.21201 0.51561 0.24964 0.51623 0.25398 0.51705 0.26165 0.51623 0.26002 0.51595 0.25585 0.51639 0.25989 0.51614 0.25770 0.51609 0.25721 0.51563 0.25329 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 N C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.375567 -0.333299 -0.388218 0.484794 0.583733 -0.378152 -0.424484 -0.415944 -0.400635 -0.232472 -0.230306 -0.233971 -0.252226 -0.242763 -0.242474 0.238552 0.251961 0.268881 0.277156 0.234752 0.229781 0.221303 0.223745 0.228200 0.223721 0.226157 0.226701 0.231073 0.00000 5.62629959e-01 4.91126599e-01 -1.32136448e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4301 1.2483 -0.3359 1.9277 -78.6202 -86.7664 -86.3101 1.6919 3.1569 4.9268 5.2787 -2.8675 -2.4112 1.6919 3.1569 4.9268 8.5946 10.0485 -5.0470 -15.9604 12.0874 -31.3739 24.8945 1.1707 -8.8444 14.9777 -4641.0915 -506.2751 -448.4102 116.0251 51.1811 -6.9043 12.1565 2.6286 25.0576 -907.9220 -930.2286 -167.3985 18.1342 23.5554 -12.9275 0 -595.1802332 4.999E-9 2.465E-5 3.9246017,-2.131948,-1.7926537,1.2579234,2.3470768,3.662945 C01 [X(C14H13N1)] 0.56263 0.4911266 -0.1321364 @ 0.000023754 0.000064252 -0.000003038 0.000040298 -0.000123026 0.000067558 0.000014225 -0.000027041 -0.000035855 0.000026902 0.000051339 -0.000009326 -0.000030254 0.000016569 0.000048596 -0.000049479 -0.000031690 -0.000014309 0.000009323 -0.000008018 -0.000005465 -0.000011064 -0.000008409 0.000005404 0.000004236 -0.000018772 0.000023844 0.000029650 -0.000005277 0.000004917 0.000005541 0.000013439 0.000016633 -0.000007798 -0.000002187 -0.000000700 -0.000006758 0.000010212 0.000003219 0.000009771 0.000012813 -0.000010438 0.000002415 -0.000011777 -0.000001805 -0.000021701 0.000062558 -0.000030082 -0.000014750 0.000009557 -0.000014199 -0.000024291 -0.000022075 -0.000006336 0.000011802 0.000003862 -0.000003864 0.000000943 0.000011407 -0.000005665 0.000000164 -0.000005119 0.000001034 -0.000003180 0.000003909 -0.000030513 0.000000319 0.000002900 -0.000005877 -0.000006421 0.000002939 -0.000002387 0.000000635 -0.000004818 -0.000007459 -0.000003296 -0.000000562 0.000005868 0.000002346 0.000003151 -0.000002106 -0.000003332 -0.000000136 0.000012348 182.15649999999994 AuxInfo=1/0/N:14,15,10,12,11,13,6,8,7,9,4,5,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:28NCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1s2;s2;s3;s4;s5;s4;s5;s6;s7;s8;s9;s10s12;s11s13;s2;s3;s1;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000266388 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C14H13N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 182.15649999999994 0 1 AuxInfo=1/0/N:14,15,10,12,11,13,6,8,7,9,4,5,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:28NCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1s2;s2;s3;s4;s5;s4;s5;s6;s7;s8;s9;s10s12;s11s13;s2;s3;s1;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3365.inp" -scrdir="/scratch/" chk=000266388-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 000266388 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000150 0.000044 0.041174 0.013295 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.463317e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 850.0878419759 176 412 176 52 52 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 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 0 182.15649999999994 AuxInfo=1/0/N:14,15,10,12,11,13,6,8,7,9,4,5,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:28NCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1s2;s2;s3;s4;s5;s4;s5;s6;s7;s8;s9;s10s12;s11s13;s2;s3;s1;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.513595 0.000000 1.519771 1.541505 0.000000 2.575752 1.496595 2.654530 0.000000 2.640591 2.649390 1.496038 3.938679 0.000000 2.944007 2.537848 3.282418 1.418357 4.747963 0.000000 3.841892 3.860773 2.516728 4.937979 1.419825 5.618700 0.000000 3.873383 2.522600 3.732276 1.419040 4.765952 2.446759 5.682770 0.000000 3.159333 3.156691 2.555902 4.603642 1.422055 5.586965 2.441099 5.297043 0.000000 4.353467 3.831218 4.610367 2.454634 6.047776 1.411714 6.815098 2.822091 6.917834 0.000000 5.039382 5.054132 3.822255 6.213949 2.463492 6.990146 1.411895 6.845320 2.821795 8.189694 0.000000 5.030474 3.823437 4.942058 2.458253 6.063013 2.827069 6.868600 1.412341 6.687304 2.445863 8.066952 0.000000 4.538083 4.537171 3.846296 5.950308 2.462562 6.963242 2.819120 6.527633 1.410709 8.274231 2.442837 7.912372 0.000000 5.227900 4.338210 5.303985 2.841968 6.614257 2.452212 7.369335 2.449366 7.395412 1.415188 8.674490 1.414594 8.695772 0.000000 5.327681 5.334561 4.347567 6.649558 2.851897 7.578142 2.449176 7.218820 2.450882 8.843368 1.413586 8.538289 1.415064 9.275206 0.000000 2.247546 1.100001 2.228929 2.199691 2.783411 3.455965 4.081701 2.717701 2.815253 4.635048 5.060324 4.116709 4.105506 4.903979 5.076270 0.000000 2.186321 2.243525 1.096632 2.816785 2.195034 3.081437 2.662842 3.906103 3.493247 4.275311 4.072751 4.903958 4.656966 5.058983 4.894330 3.122481 0.000000 1.038762 2.132414 2.126505 3.394019 2.708945 3.892154 4.008307 4.565368 2.765644 5.286168 5.001162 5.801535 4.070496 6.105022 5.032389 2.414687 2.996736 0.000000 2.527120 2.729142 3.116382 2.164807 4.606972 1.095550 5.457343 3.430596 5.483313 2.191482 6.841663 3.922149 6.860738 3.452886 7.453682 3.757138 2.857296 3.474617 0.000000 4.098415 4.124751 2.710916 4.941907 2.177586 5.414134 1.096899 5.711293 3.435727 6.497154 2.176488 6.747043 3.916013 7.096570 3.441389 4.572276 2.391092 4.491573 5.231913 0.000000 4.217025 2.727931 3.924150 2.181756 4.652518 3.441811 5.578227 1.097461 4.968081 3.919550 6.582412 2.177329 6.073091 3.442432 6.803978 2.492800 4.289678 4.732756 4.334532 5.763154 0.000000 2.900700 2.884657 2.793970 4.345643 2.192543 5.373562 3.444068 5.020183 1.098523 6.704858 3.920158 6.426940 2.166734 7.159520 3.437946 2.328299 3.866809 2.299344 5.299778 4.353789 4.673306 0.000000 4.976639 4.711221 5.329684 3.445934 6.802275 2.175536 7.501783 3.918191 7.735735 1.096126 8.903000 3.439388 9.099830 2.179203 9.626306 5.589317 4.875444 5.913606 2.526794 7.091296 5.015647 7.543533 0.000000 5.969552 5.988199 4.691276 7.044928 3.452247 7.742696 2.175225 7.643370 3.917564 8.874487 1.095785 8.788199 3.437938 9.352087 2.179254 6.062291 4.747739 6.001396 7.585309 2.501875 7.405823 5.015942 9.540146 0.000000 6.003110 4.698060 5.831330 3.449235 6.823111 3.923099 7.584229 2.176800 7.363757 3.440516 8.697608 1.096039 8.505477 2.180347 9.119994 4.812568 5.830156 6.716023 5.018101 7.490642 2.504179 7.098331 4.346883 9.392913 0.000000 5.207622 5.201670 4.727875 6.629463 3.452281 7.701530 3.914966 7.133238 2.174360 9.014903 3.436881 8.535920 1.095853 9.388873 2.179229 4.604065 5.624267 4.584872 7.618213 5.011858 6.587333 2.486342 9.867138 4.345344 9.075644 0.000000 6.294855 5.434076 6.370440 3.937857 7.678422 3.445391 8.376938 3.442804 8.481091 2.183110 9.680023 2.181524 9.769538 1.095890 10.318917 5.980938 6.060080 7.177264 4.361885 8.043186 4.347627 8.249719 2.512899 10.314222 2.513330 10.464952 0.000000 6.397685 6.404325 5.442964 7.717916 3.947328 8.669049 3.442957 8.229726 3.443778 9.925779 2.181848 9.545230 2.182779 10.324563 1.095431 6.083846 5.969113 6.046004 8.548026 4.347173 7.751577 4.339796 10.715044 2.514491 10.078065 2.513211 11.360508 0.000000 C14H13N 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 0 182.15649999999994 AuxInfo=1/0/N:14,15,10,12,11,13,6,8,7,9,4,5,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:28NCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1s2;s2;s3;s4;s5;s4;s5;s6;s7;s8;s9;s10s12;s11s13;s2;s3;s1;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7760517 0.2533949 0.2504601 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= 6786 NPrTT= 34807 LenC2= 6134 LenP2D= 20672. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 9.88D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 173 173 173 173 173 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -594.985961044745 -595.061624834561 -0.075663789816 -595.171297883941 -0.109673049380 -595.170881986078 0.000415897863 -595.180073970251 -0.009191984173 -595.180217321562 -0.000143351310 -595.180229992860 -0.000012671299 -595.180232183309 -0.000002190448 -595.180280146251 -0.000047962943 -595.180280320322 -0.000000174071 -595.180280321089 -0.000000000767 -595.180280442146 -0.000000121057 -595.180280445891 -0.000000003745 -595.180280446008 -0.000000000117 -595.180280446039 -0.000000000031 -595.180280446025 0.000000000014 -595.180280446 16 5.920103384554e+02 -3.081711536255e+03 1.044433075377e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200142. IVT= 113938 IEndB= 113938 NGot= 402653184 MDV= 281225571 LenX= 281225571 LenY= 281194154 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= 15576 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124094552. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 7.41D-15 1.15D-09 XBig12= 4.51D+02 1.31D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.41D-15 1.15D-09 XBig12= 7.49D+01 1.51D+00. 84 vectors produced by pass 2 Test12= 7.41D-15 1.15D-09 XBig12= 3.05D-01 6.09D-02. 84 vectors produced by pass 3 Test12= 7.41D-15 1.15D-09 XBig12= 6.15D-05 8.01D-04. 58 vectors produced by pass 4 Test12= 7.41D-15 1.15D-09 XBig12= 1.89D-08 1.57D-05. 5 vectors produced by pass 5 Test12= 7.41D-15 1.15D-09 XBig12= 1.75D-12 1.02D-07. 3 vectors produced by pass 6 Test12= 7.41D-15 1.15D-09 XBig12= 8.77D-16 2.35D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 402 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 236.054 -9.583 120.028 6.546 -8.118 116.448 387.954 -28.669 242.971 16.130 -23.581 232.302 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1262.100S Sun Mar 4 01:37:00 2018 -14.00483 -9.94209 -9.94149 -9.92563 -9.91441 -9.91394 -9.91263 -9.91254 -9.91131 -9.91109 -9.90323 -9.90266 -9.90171 -9.90139 -9.89569 -0.88421 -0.78213 -0.77057 -0.69422 -0.68419 -0.68126 -0.66894 -0.60470 -0.58347 -0.55444 -0.54376 -0.53298 -0.51049 -0.48508 -0.46066 -0.43967 -0.42396 -0.40832 -0.40103 -0.39092 -0.38226 -0.37890 -0.36764 -0.35375 -0.34391 -0.33410 -0.32216 -0.31012 -0.30679 -0.29799 -0.29557 -0.29095 -0.23716 -0.23291 -0.22199 -0.21759 -0.19253 -0.05421 -0.04432 -0.03339 -0.02953 0.05354 0.06622 0.08733 0.09008 0.10555 0.10752 0.11674 0.11909 0.12694 0.13157 0.13610 0.14578 0.15085 0.15898 0.16024 0.17539 0.18311 0.19158 0.20021 0.20777 0.22706 0.23214 0.23914 0.24570 0.26584 0.27306 0.27667 0.28000 0.28413 0.29995 0.30639 0.31911 0.32787 0.33496 0.34216 0.34311 0.35046 0.35499 0.36484 0.36942 0.37637 0.37930 0.38325 0.38762 0.39287 0.39965 0.40313 0.40531 0.40942 0.41266 0.42196 0.42933 0.43635 0.44500 0.44587 0.46534 0.47512 0.49091 0.49550 0.50419 0.50860 0.54156 0.56495 0.58327 0.59826 0.61172 0.62068 0.62753 0.63941 0.65199 0.66099 0.67862 0.68801 0.70355 0.71885 0.73762 0.77234 0.82729 0.88193 0.90172 0.90998 0.91434 0.92898 0.95365 0.95780 0.98487 0.98917 1.01447 1.03137 1.04009 1.05525 1.09559 1.12810 1.14740 1.16787 1.18144 1.25507 1.26087 1.28923 1.31347 1.34562 1.37995 1.42723 1.48067 1.50196 22.27569 22.36478 22.51152 22.53464 22.54894 22.55952 22.61103 22.62659 22.67184 22.68230 22.68768 22.70106 22.77005 22.78227 31.48427 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 N C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.375508 -0.333370 -0.388357 0.484625 0.583782 -0.377988 -0.424611 -0.415990 -0.400514 -0.232495 -0.230273 -0.233966 -0.252235 -0.242707 -0.242498 0.238557 0.251994 0.268880 0.277141 0.234801 0.229816 0.221311 0.223769 0.228180 0.223712 0.226169 0.226684 0.231090 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 N C C C C C C C C C C C C C C -0.106628 -0.094813 -0.136363 0.484625 0.583782 -0.100847 -0.189810 -0.186173 -0.179203 -0.008726 -0.002093 -0.010254 -0.026066 -0.016022 -0.011408 0.00000 -5.63631412e-01 5.07167509e-01 -1.04869492e-02 2.36054151e+02 -9.58268625e+00 1.20028375e+02 6.54599201e+00 -8.11837991e+00 1.16447636e+02 -2.7874 -0.0007 0.0004 0.0005 5.8959 9.7389 36.8276 46.1401 59.6755 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 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