Gaussian 09 GINC-KIMIK2031 CBGUSER 000156441 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 204.14389999999992 0 1 AuxInfo=1/0/N:13,14,15,16,6,11,12,8,7,9,10,5,3,2,4,1/E:(1,2)/CRV:3.3,4.3,6.3,7.3,10.3,11.3,12.2,16.1/rA:32O1NNNN2CCCC3C3C3C3CCC3C3HHHHHHHHHHHHHHHH/rB:;;s1;s2s4;;s2s6;s3s6;s2;s4s9;s9;s10;s3;s3;s11;s12s15;s6;s6;s7;s7;s8;s8;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5922.inp" -scrdir="/scratch/" chk=000156441.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000156441 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 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 2 3 3 3 4 4 6 6 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 13 14 14 14 15 15 16 4 5 7 9 8 13 14 5 10 7 8 17 18 19 20 21 22 10 11 12 15 23 16 24 25 26 27 28 29 30 16 31 32 1.2656 1.3433 1.4426 1.3621 1.458 1.4641 1.4639 1.3002 1.3355 1.5285 1.5271 1.0985 1.0956 1.095 1.0968 1.0977 1.0975 1.3802 1.393 1.3898 1.4028 1.0833 1.4013 1.0839 1.0934 1.0962 1.0969 1.0957 1.096 1.0958 1.4035 1.0877 1.0874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 5 5 7 8 8 13 1 1 5 2 7 7 7 8 8 17 2 2 2 6 6 19 3 3 3 6 6 21 2 2 10 4 4 9 9 9 15 10 10 16 3 3 3 25 25 26 3 3 3 28 28 29 11 11 16 12 12 15 2 2 2 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 7 9 9 13 14 14 5 10 10 4 8 17 18 17 18 18 6 19 20 19 20 20 6 21 22 21 22 22 10 11 11 9 12 12 15 23 23 16 24 24 25 26 27 26 27 27 28 29 30 29 30 30 16 31 31 15 32 32 119.9181 112.4606 127.6213 110.6142 110.6305 110.2752 120.9327 123.9561 115.1112 102.9054 111.0379 108.7642 111.3826 107.9907 112.4806 104.8819 112.113 107.0218 107.5067 112.205 110.6914 107.0271 110.3386 111.5712 109.9025 109.4435 108.4911 106.9908 104.5652 133.5672 121.8676 104.9575 132.1126 122.9299 116.1648 122.4965 121.3387 115.9152 122.9985 121.0863 112.3416 112.3649 110.1932 109.0371 104.9232 107.615 110.6125 112.1583 110.5586 108.406 106.5301 108.3766 121.6695 119.1432 119.1873 121.453 119.2763 119.2707 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 7 9 5 5 5 9 9 9 5 5 7 7 13 13 13 14 14 14 8 8 8 14 14 14 8 8 8 13 13 13 1 10 1 1 5 5 8 8 8 17 17 17 18 18 18 7 7 7 17 17 17 18 18 18 2 2 11 11 2 2 10 10 4 4 9 9 9 9 23 23 10 10 24 24 11 11 31 31 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 5 5 7 7 7 7 7 7 9 9 9 9 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 5 5 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 4 4 6 19 20 6 19 20 10 11 10 11 6 21 22 6 21 22 25 26 27 25 26 27 28 29 30 28 29 30 2 2 9 12 9 12 2 19 20 2 19 20 2 19 20 3 21 22 3 21 22 3 21 22 4 12 4 12 15 23 15 23 16 24 16 24 16 31 16 31 15 32 15 32 12 32 12 32 179.9791 -0.0447 89.9662 -146.5975 -31.9093 -90.0059 33.4303 148.1185 0.0292 -179.9588 -179.9969 0.0151 -61.407 60.4831 178.9936 176.0982 -62.0116 56.4988 70.0623 -53.3346 -173.3343 -167.2358 69.3674 -50.6323 -176.992 61.8487 -59.2351 60.3156 -60.8437 178.0725 -179.9738 0.045 179.9909 -0.0215 -0.0286 179.959 -179.5164 60.0097 -59.4796 -60.8204 178.7057 59.2164 54.2869 -66.187 174.3237 -59.1128 177.7485 61.3369 -178.2738 58.5875 -57.8241 66.473 -56.6657 -173.0773 -0.0012 -179.9903 179.9886 -0.0005 179.9505 -0.0786 -0.0358 179.9351 -179.9445 0.0132 0.0413 179.9989 0.0308 -179.9919 -179.9404 0.0369 -0.0456 179.9779 179.9959 0.0194 0.0103 179.9868 -179.967 0.0095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 179 192 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 32 32 32 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= 8256 NPrTT= 42000 LenC2= 7461 LenP2D= 24738. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 6.22D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00036 0.00187 0.00341 0.00565 0.00847 0.00923 0.00999 0.02047 0.02058 0.02061 0.02125 0.02138 0.02151 0.02191 0.02212 0.02346 0.02448 0.02502 0.02589 0.03900 0.04436 0.04655 0.04927 0.05528 0.05613 0.07086 0.07131 0.07514 0.07564 0.08115 0.09524 0.09647 0.12008 0.12855 0.12928 0.15657 0.15962 0.15987 0.16000 0.16001 0.16003 0.16025 0.16123 0.16182 0.16352 0.17723 0.18704 0.21303 0.21949 0.21999 0.22586 0.22808 0.24649 0.24764 0.24895 0.25551 0.29550 0.30058 0.33552 0.33892 0.33972 0.33984 0.34046 0.34067 0.34129 0.34170 0.34199 0.34202 0.34305 0.34519 0.34905 0.35083 0.35239 0.35532 0.35588 0.35869 0.36777 0.37703 0.39355 0.39598 0.42123 0.42845 0.45478 0.46395 0.47611 0.48559 0.52451 0.54672 0.58346 0.80829 RFO step: Lambda=-1.63190819D-08. 1 2 0.00111320 0.00000050 0.00000031 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 2.47045 2.66865 2.77151 2.61883 2.80865 2.79498 2.79520 2.62609 2.68930 2.91987 2.91656 2.08952 2.09063 2.08566 2.08748 2.11625 2.09324 2.68728 2.68096 2.65916 2.65898 2.06736 2.65995 2.06576 2.08534 2.11567 2.08723 2.08771 2.11511 2.08698 2.70676 2.07032 2.06843 2.06211 1.95935 2.25860 1.97005 1.95745 1.94399 2.15313 2.19674 1.93332 1.82030 1.93433 1.91279 1.91195 1.90793 1.93237 1.86308 1.97431 1.89338 1.88312 1.90545 1.92282 1.88236 1.96920 1.94934 1.87726 1.90343 1.89949 1.86124 1.85102 2.32814 2.10400 1.86068 2.27521 2.14729 2.03621 2.12926 2.11771 2.03141 2.10541 2.14636 1.93056 1.96968 1.91129 1.88279 1.88066 1.88621 1.91299 1.97829 1.91643 1.88206 1.88538 1.88617 2.13380 2.07639 2.07300 2.11365 2.08996 2.07958 -3.07898 -0.01434 1.33304 -2.83337 -0.79851 -1.71634 0.40043 2.43529 0.01447 -3.13427 3.06822 -0.08052 -1.26325 0.88834 2.92491 2.80684 -1.32475 0.71182 1.01813 -1.09300 3.08832 -3.04484 1.12722 -0.97465 -3.06632 1.11337 -0.99786 0.98981 -1.11369 3.05827 -3.13112 0.00847 3.13939 -0.00040 -0.00014 -3.13992 3.01695 0.90700 -1.15704 -1.15898 3.01425 0.95021 0.87964 -1.23031 2.98883 -1.06329 3.04302 1.01890 3.10976 0.93289 -1.09123 1.06209 -1.11478 -3.13890 -0.00849 3.13147 3.13914 -0.00410 -3.13107 0.00867 0.00255 -3.14090 -3.14052 0.00115 0.00313 -3.13838 -0.00040 3.14070 -3.14015 0.00095 -0.00089 3.14104 3.14063 -0.00063 -0.00043 3.14083 -3.14153 -0.00027 0.00007 -0.00005 0.00000 0.00002 0.00002 0.00002 0.00002 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 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 -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 -0.00001 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 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00013 -0.00014 0.00004 0.00012 0.00001 0.00006 0.00004 0.00005 -0.00014 0.00002 0.00004 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00005 -0.00004 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00008 0.00002 -0.00016 -0.00002 -0.00007 -0.00004 -0.00003 0.00001 0.00002 0.00000 -0.00005 0.00004 -0.00002 0.00002 0.00001 0.00001 0.00003 -0.00007 0.00005 -0.00005 0.00001 0.00003 0.00001 -0.00005 0.00000 0.00003 0.00001 -0.00001 -0.00007 -0.00002 0.00009 0.00003 0.00008 -0.00011 -0.00001 0.00000 0.00001 0.00004 0.00002 -0.00006 -0.00001 -0.00002 -0.00003 0.00003 0.00002 0.00002 -0.00001 -0.00003 0.00001 0.00001 0.00003 -0.00001 -0.00004 0.00002 0.00002 0.00003 -0.00004 0.00001 0.00064 -0.00016 -0.00104 -0.00114 -0.00111 -0.00009 -0.00019 -0.00016 0.00014 -0.00007 -0.00076 -0.00097 0.00042 0.00042 0.00039 0.00055 0.00055 0.00052 0.00054 0.00052 0.00053 0.00039 0.00038 0.00039 -0.00005 -0.00003 -0.00001 0.00007 0.00008 0.00010 0.00007 0.00012 0.00001 0.00013 -0.00004 0.00008 -0.00053 -0.00042 -0.00044 -0.00052 -0.00041 -0.00043 -0.00050 -0.00039 -0.00041 0.00008 0.00012 0.00010 0.00006 0.00009 0.00008 0.00003 0.00007 0.00005 -0.00006 -0.00017 0.00011 0.00001 0.00022 0.00022 -0.00001 -0.00001 -0.00014 -0.00009 0.00000 0.00005 0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00003 -0.00004 -0.00002 -0.00002 -0.00004 0.00001 -0.00001 0.00000 -0.00003 -0.00001 -0.00002 0.00003 0.00001 0.00003 0.00000 0.00004 0.00001 -0.00006 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00004 -0.00001 0.00002 -0.00002 -0.00004 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00006 0.00003 0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00005 -0.00004 -0.00003 -0.00001 0.00003 0.00002 0.00001 -0.00003 -0.00001 -0.00004 0.00005 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00004 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00003 0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00027 -0.00002 -0.00029 -0.00028 -0.00026 0.00007 0.00007 0.00009 0.00012 -0.00003 -0.00022 -0.00036 0.00002 0.00001 0.00005 0.00008 0.00008 0.00012 0.00030 0.00029 0.00030 0.00022 0.00021 0.00021 -0.00001 -0.00005 -0.00003 0.00006 0.00003 0.00004 0.00019 -0.00009 -0.00012 -0.00009 0.00017 0.00020 0.00009 0.00008 0.00008 0.00009 0.00008 0.00008 0.00011 0.00010 0.00010 0.00016 0.00012 0.00010 0.00016 0.00012 0.00010 0.00016 0.00012 0.00010 -0.00017 -0.00020 -0.00004 -0.00007 0.00011 0.00015 -0.00006 -0.00001 0.00013 -0.00003 0.00017 0.00001 0.00008 0.00007 0.00004 0.00003 -0.00014 -0.00013 0.00002 0.00004 0.00002 0.00001 0.00003 0.00002 0.00013 -0.00016 0.00003 0.00010 0.00004 0.00007 0.00007 0.00005 -0.00010 0.00003 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00004 0.00001 -0.00014 -0.00004 -0.00011 -0.00005 0.00000 0.00001 0.00000 0.00002 -0.00004 0.00003 -0.00002 0.00001 -0.00001 0.00002 -0.00003 -0.00004 0.00007 -0.00003 0.00001 0.00003 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00003 -0.00005 -0.00001 0.00006 0.00002 0.00005 -0.00006 -0.00001 0.00002 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00002 -0.00006 0.00003 0.00002 0.00003 -0.00001 -0.00002 -0.00002 0.00003 0.00002 0.00000 -0.00002 0.00001 0.00001 0.00003 -0.00003 0.00001 0.00091 -0.00018 -0.00133 -0.00142 -0.00137 -0.00003 -0.00012 -0.00007 0.00026 -0.00009 -0.00098 -0.00133 0.00043 0.00044 0.00045 0.00063 0.00063 0.00064 0.00084 0.00081 0.00083 0.00061 0.00059 0.00060 -0.00006 -0.00008 -0.00004 0.00013 0.00011 0.00014 0.00026 0.00003 -0.00011 0.00004 0.00013 0.00028 -0.00044 -0.00034 -0.00036 -0.00043 -0.00033 -0.00035 -0.00039 -0.00029 -0.00031 0.00024 0.00024 0.00021 0.00022 0.00021 0.00018 0.00019 0.00019 0.00015 -0.00023 -0.00036 0.00007 -0.00007 0.00033 0.00037 -0.00007 -0.00003 -0.00001 -0.00012 0.00016 0.00005 0.00010 0.00006 0.00006 0.00002 -0.00013 -0.00010 -0.00002 0.00002 0.00000 -0.00003 0.00004 0.00001 2.47058 2.66848 2.77154 2.61893 2.80869 2.79505 2.79527 2.62614 2.68921 2.91990 2.91654 2.08950 2.09062 2.08565 2.08748 2.11626 2.09324 2.68731 2.68093 2.65918 2.65899 2.06736 2.65994 2.06576 2.08534 2.11566 2.08722 2.08770 2.11511 2.08697 2.70676 2.07032 2.06843 2.06215 1.95936 2.25846 1.97001 1.95733 1.94394 2.15312 2.19675 1.93331 1.82032 1.93429 1.91283 1.91193 1.90794 1.93236 1.86310 1.97428 1.89334 1.88319 1.90541 1.92284 1.88239 1.96921 1.94934 1.87722 1.90343 1.89950 1.86127 1.85097 2.32812 2.10406 1.86069 2.27526 2.14723 2.03620 2.12927 2.11771 2.03143 2.10542 2.14633 1.93057 1.96965 1.91123 1.88282 1.88068 1.88624 1.91298 1.97827 1.91641 1.88209 1.88540 1.88616 2.13377 2.07640 2.07301 2.11367 2.08993 2.07959 -3.07807 -0.01452 1.33171 -2.83479 -0.79988 -1.71636 0.40032 2.43522 0.01473 -3.13436 3.06724 -0.08185 -1.26282 0.88877 2.92536 2.80747 -1.32412 0.71246 1.01897 -1.09219 3.08915 -3.04422 1.12781 -0.97404 -3.06638 1.11329 -0.99791 0.98994 -1.11358 3.05841 -3.13086 0.00849 3.13928 -0.00036 -0.00001 -3.13965 3.01651 0.90666 -1.15741 -1.15941 3.01393 0.94986 0.87925 -1.23060 2.98852 -1.06305 3.04326 1.01911 3.10998 0.93310 -1.09105 1.06228 -1.11459 -3.13874 -0.00871 3.13110 3.13921 -0.00416 -3.13075 0.00904 0.00248 -3.14093 -3.14053 0.00103 0.00330 -3.13833 -0.00030 3.14076 -3.14009 0.00097 -0.00102 3.14095 3.14061 -0.00061 -0.00042 3.14080 -3.14148 -0.00026 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000008 0.004402 0.001113 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.239908e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 2 3 3 3 4 4 6 6 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 13 14 14 14 15 15 16 4 5 7 9 8 13 14 5 10 7 8 17 18 19 20 21 22 10 11 12 15 23 16 24 25 26 27 28 29 30 16 31 32 1.3073 1.4122 1.4666 1.3858 1.4863 1.479 1.4792 1.3897 1.4231 1.5451 1.5434 1.1057 1.1063 1.1037 1.1046 1.1199 1.1077 1.422 1.4187 1.4072 1.4071 1.094 1.4076 1.0932 1.1035 1.1196 1.1045 1.1048 1.1193 1.1044 1.4324 1.0956 1.0946 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 5 5 7 8 8 13 1 1 5 2 7 7 7 8 8 17 2 2 2 6 6 19 3 3 3 6 6 21 2 2 10 4 4 9 9 9 15 10 10 16 3 3 3 25 25 26 3 3 3 28 28 29 11 11 16 12 12 15 2 2 2 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 7 9 9 13 14 14 5 10 10 4 8 17 18 17 18 18 6 19 20 19 20 20 6 21 22 21 22 22 10 11 11 9 12 12 15 23 23 16 24 24 25 26 27 26 27 27 28 29 30 29 30 30 16 31 31 15 32 32 118.1504 112.2622 129.4081 112.8755 112.1535 111.3824 123.3652 125.8638 110.7709 104.2954 110.8287 109.5948 109.5465 109.3161 110.7168 106.7469 113.1194 108.4829 107.8948 109.1741 110.1697 107.8515 112.8269 111.6892 107.559 109.0586 108.8328 106.6414 106.0559 133.3925 120.5505 106.6089 130.3602 123.0309 116.6664 121.9974 121.3361 116.3915 120.6313 122.9772 110.6131 112.8542 109.5087 107.8758 107.754 108.0716 109.6061 113.3478 109.8036 107.834 108.0241 108.0695 122.2575 118.9685 118.774 121.103 119.7458 119.1512 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 7 9 5 5 5 9 9 9 5 5 7 7 13 13 13 14 14 14 8 8 8 14 14 14 8 8 8 13 13 13 1 10 1 1 5 5 8 8 8 17 17 17 18 18 18 7 7 7 17 17 17 18 18 18 2 2 11 11 2 2 10 10 4 4 9 9 9 9 23 23 10 10 24 24 11 11 31 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 5 5 7 7 7 7 7 7 9 9 9 9 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 5 5 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 4 4 6 19 20 6 19 20 10 11 10 11 6 21 22 6 21 22 25 26 27 25 26 27 28 29 30 28 29 30 2 2 9 12 9 12 2 19 20 2 19 20 2 19 20 3 21 22 3 21 22 3 21 22 4 12 4 12 15 23 15 23 16 24 16 24 16 31 16 31 15 32 15 32 12 32 12 -176.4125 -0.8216 76.3776 -162.3402 -45.7513 -98.339 22.9432 139.532 0.8289 -179.5805 175.7959 -4.6135 -72.3789 50.898 167.585 160.8202 -75.9029 40.7842 58.3344 -62.6243 176.9475 -174.4562 64.5851 -55.8432 -175.6872 63.7912 -57.1733 56.712 -63.8096 175.226 -179.3998 0.4851 179.8737 -0.023 -0.0077 -179.9044 172.8587 51.9675 -66.2936 -66.4047 172.7041 54.443 50.3997 -70.4915 171.2474 -60.9222 174.3524 58.3789 178.1761 53.4508 -62.5228 60.8534 -63.872 -179.8456 -0.4862 179.4199 179.8593 -0.2347 -179.3973 0.4966 0.1459 -179.9603 -179.9386 0.0657 0.1795 -179.8161 -0.0228 179.9491 -179.9174 0.0545 -0.0509 179.9684 179.9447 -0.036 -0.0244 179.9564 -179.9963 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.14389999999992 AuxInfo=1/0/N:13,14,15,16,6,11,12,8,7,9,10,5,3,2,4,1/E:(1,2)/CRV:3.3,4.3,6.3,7.3,10.3,11.3,12.2,16.1/rA:32O1NNNN2CCCC3C3C3C3CCC3C3HHHHHHHHHHHHHHHH/rB:;;s1;s2s4;;s2s6;s3s6;s2;s4s9;s9;s10;s3;s3;s11;s12s15;s6;s6;s7;s7;s8;s8;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.286632 0.000000 7.472203 4.262379 0.000000 1.265606 2.067657 6.304104 0.000000 2.232524 1.343280 5.299448 1.300243 0.000000 5.328642 2.465247 2.450610 4.251429 3.253286 0.000000 4.595044 1.442575 2.927715 3.446222 2.412138 1.528513 0.000000 6.743923 3.806654 1.457954 5.684326 4.584205 1.527136 2.518812 0.000000 3.381325 1.362117 4.925641 2.154090 2.248962 3.359902 2.517014 4.718807 0.000000 2.296412 2.169321 6.216218 1.335506 2.224422 4.389200 3.584690 5.840231 1.380220 0.000000 4.658167 2.532013 4.889832 3.488600 3.620053 3.870805 3.205534 5.034169 1.392967 2.423937 0.000000 2.974474 3.509481 7.333567 2.490890 3.581236 5.614692 4.876910 7.064315 2.433549 1.389815 2.871216 0.000000 7.749072 4.551552 1.464130 6.530060 5.740220 2.884656 3.509055 2.402584 4.843702 6.174463 4.459859 7.098789 0.000000 8.812896 5.643418 1.463928 7.676074 6.602841 3.756952 4.247724 2.402654 6.362455 7.649107 6.296885 8.780144 2.402551 0.000000 5.010137 3.707924 6.220424 4.046004 4.557924 5.192029 4.574855 6.391103 2.373057 2.741602 1.402774 2.446661 5.633634 7.607339 0.000000 4.339506 4.080019 7.301168 3.669474 4.544273 5.920742 5.248310 7.270870 2.754447 2.365942 2.450505 1.401335 6.830660 8.728464 1.403518 0.000000 4.982448 2.718928 3.383388 4.083806 3.054917 1.098453 2.150146 2.138917 3.742133 4.488053 4.510137 5.747891 3.876683 4.534295 5.744621 6.262608 0.000000 5.483710 2.709426 2.793750 4.370467 3.638359 1.095603 2.181245 2.193628 3.177709 4.236756 3.417994 5.291216 2.635730 4.159859 4.626106 5.420907 1.739284 0.000000 5.283769 2.050561 2.618838 4.073886 3.225989 2.190975 1.094978 2.795999 2.665849 3.921747 2.916293 5.068966 3.079739 3.918841 4.300155 5.187020 3.080234 2.591774 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8.085469 4.853849 1.479040 6.868261 5.998973 3.127672 3.835830 2.470958 5.195367 6.491885 4.903399 7.419537 0.000000 8.970910 5.612037 1.479157 7.780502 6.635373 3.816528 4.213663 2.460677 6.323407 7.659610 6.244397 8.779685 2.443506 0.000000 5.174022 3.760450 6.270844 4.171157 4.662542 5.454055 4.667430 6.545234 2.405066 2.773207 1.407070 2.473045 6.042155 7.547641 0.000000 4.478200 4.160417 7.371832 3.772143 4.659499 6.149731 5.365335 7.425464 2.808830 2.392127 2.486536 1.407584 7.199424 8.706314 1.432357 0.000000 5.068271 2.826449 3.464340 4.179953 2.998158 1.105725 2.180825 2.175688 3.969845 4.682536 4.854220 5.996792 4.080576 4.613299 6.099901 6.588827 0.000000 5.443801 2.705419 2.805941 4.345013 3.494786 1.106312 2.180639 2.194073 3.315761 4.293426 3.753212 5.406789 2.849349 4.239395 4.947691 5.657864 1.775250 0.000000 5.562665 2.096520 2.604453 4.298823 3.360662 2.173877 1.103681 2.710821 2.729079 4.056720 2.957747 5.207496 3.370538 3.732811 4.359159 5.302151 3.085028 2.576037 0.000000 4.970173 2.089698 3.476519 3.914050 2.634585 2.187398 1.104648 2.842170 3.343322 4.270191 4.170575 5.624000 4.567810 4.377456 5.513633 6.123733 2.485868 3.093754 1.784891 0.000000 7.464413 4.684773 2.166420 6.461257 5.298385 2.182858 3.506050 1.119869 5.616174 6.659775 6.001416 7.875247 2.697629 2.882108 7.298444 8.134335 2.463427 2.553106 3.767861 3.818839 0.000000 7.099019 4.158973 2.104607 6.073739 4.762118 2.170885 2.757053 1.107697 5.283649 6.370656 5.780615 7.686097 3.394296 2.541086 7.176242 8.014688 2.513245 3.097462 2.998331 2.604355 1.786504 0.000000 5.749797 2.951521 4.198570 4.483781 4.289243 3.937139 3.165823 4.700575 2.203265 3.469583 1.094002 4.004469 4.101483 5.398334 2.185812 3.480573 4.836741 3.584115 2.506171 4.064118 5.544122 5.316901 0.000000 2.936946 4.416859 8.398767 2.889320 4.207325 6.603057 5.863447 8.072591 3.471695 2.177756 4.003368 1.093153 8.423324 9.774941 3.480788 2.202573 6.687875 6.255543 6.184290 6.411564 8.711598 8.531899 5.097364 0.000000 7.298661 4.228714 2.134130 6.093801 5.374016 2.796843 3.489914 2.726996 4.402022 5.631349 4.096601 6.485325 1.103514 3.404205 5.166775 6.260476 3.747015 2.180471 3.121649 4.410575 2.998808 3.767161 3.421106 7.472557 0.000000 8.733012 5.664699 2.174218 7.577890 6.683137 3.631044 4.641099 2.801519 6.074208 7.292930 5.862147 8.226491 1.119563 2.785624 6.957572 8.054351 4.394589 3.309649 4.343789 5.321603 2.559432 3.725017 5.127338 9.188052 1.797115 0.000000 8.783076 5.473459 2.120993 7.522589 6.730724 4.073168 4.507507 3.419094 5.633845 6.985294 5.083131 7.797489 1.104516 2.658832 6.114981 7.392686 5.089093 3.787138 3.812302 5.227674 3.734602 4.211223 4.136450 8.845151 1.783544 1.800156 0.000000 9.584159 6.138069 2.122519 8.343247 7.287744 4.612154 4.821676 3.412438 6.664698 8.057453 6.359529 9.073409 2.667277 1.104769 7.576142 8.836556 5.516440 4.900625 4.123685 5.058237 3.871686 3.570927 5.398809 10.112698 3.659004 3.112806 2.402994 0.000000 9.640806 6.391995 2.180119 8.495130 7.320901 4.301295 4.995293 2.804939 7.152570 8.446050 7.121399 9.582376 2.786549 1.119269 8.411714 9.543763 4.949665 4.667554 4.662117 5.155297 2.784570 2.905517 6.304328 10.554171 3.814908 2.663925 3.095790 1.797409 0.000000 8.900575 5.613299 2.124724 7.753279 6.529632 3.998890 4.164197 2.692603 6.465472 7.760271 6.530719 8.951654 3.398963 1.104382 7.882256 8.981846 4.680005 4.661161 3.759912 4.046117 3.265852 2.302029 5.748308 9.915980 4.236613 3.806049 3.653570 1.787513 1.799786 0.000000 6.261865 4.702502 6.614803 5.265640 5.705342 6.161631 5.430371 7.097172 3.403511 3.868458 2.161790 3.450885 6.234134 7.809770 1.095567 2.182348 6.909063 5.597403 4.948705 6.300757 7.836129 7.774038 2.506744 4.373735 5.406497 7.151012 6.122457 7.689806 8.675868 8.221838 0.000000 5.243244 5.253643 8.358691 4.709999 5.698022 7.209718 6.453175 8.469561 3.902936 3.394756 3.461802 2.169838 8.094103 9.681702 2.185664 1.094564 7.647882 6.664212 6.349840 7.212275 9.155009 9.086055 4.364448 2.545882 7.139029 8.931360 8.216367 9.752408 10.517057 9.991558 2.492899 0.000000 0.9527744 0.2695940 0.2205276 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= 186 187 187 187 187 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 8256 NPrTT= 42000 LenC2= 7401 LenP2D= 24409. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 6.57D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 187 187 187 187 187 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -721.546352085848 -721.176585105698 0.369766980150 -721.719674777575 -0.543089671876 -721.550439565423 0.169235212152 -721.884246410742 -0.333806845319 -721.914903945652 -0.030657534910 -721.920448736594 -0.005544790943 -721.921656981834 -0.001208245239 -721.921776210230 -0.000119228397 -721.921789642403 -0.000013432172 -721.921788468268 0.000001174135 -721.921788437529 0.000000030738 -721.921788662638 -0.000000225108 -721.921788695284 -0.000000032646 -721.921788880777 -0.000000185493 -721.921788883314 -0.000000002537 -721.921788883361 -0.000000000047 -721.921788883380 -0.000000000019 -721.921788883382 -0.000000000002 -721.921788883 19 7.200303781339e+02 -3.885258876681e+03 1.341379736750e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 939524096 MDV= 767739931 LenX= 767739931 LenY= 767702626 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.00625246e+00 2.10903916e+00 1.67769530e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.053588442 -0.040816500 0.007979023 -0.044642885 0.026114291 -0.009424648 -0.003450963 0.005525626 -0.007760958 0.046862960 -0.045907528 0.007279552 -0.043841329 -0.041287619 -0.005782262 -0.000080397 -0.011615087 0.004394793 -0.002581687 0.001558442 -0.003483200 0.013107811 -0.002983377 -0.002242923 -0.021702969 0.018429867 -0.002754090 0.021638506 0.050225446 0.003565280 -0.001780134 0.015599252 -0.000184338 0.010189476 0.008041546 0.001472287 0.000927639 0.011360611 -0.009876181 -0.000572806 -0.000005566 -0.011190986 -0.016615095 0.006512597 -0.002733283 0.016878604 -0.003605737 0.002538848 0.002542801 -0.005658354 0.001860050 0.000384431 0.006325474 0.001137172 -0.006802940 0.004109351 -0.001320830 -0.002385946 -0.003798326 -0.001612744 -0.006888689 -0.000804635 0.013246063 -0.002784260 -0.003942005 -0.004548494 -0.006530877 0.003137488 -0.001093658 0.003889802 -0.005552593 0.000548376 0.007041955 -0.001793062 0.002454356 -0.003942275 0.000812940 0.013895744 -0.004477251 0.002617117 -0.003630721 -0.000952806 0.005502673 -0.002278585 -0.009997925 -0.000251096 0.010804594 0.000030005 -0.006047035 -0.001706765 -0.000954672 0.005171204 -0.000179907 0.003903474 0.003024592 0.000628435 0.053588442 0.015227416 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -721.953212578843 -721.953263695811 -0.000051116968 -721.953263542369 0.000000153442 -721.953263911730 -0.000000369361 -721.953263917157 -0.000000005427 -721.953263948450 -0.000000031293 -721.953263956270 -0.000000007820 -721.953263956374 -0.000000000104 -721.953263956406 -0.000000000032 -721.953263956 9 7.185100069356e+02 -3.826534896180e+03 1.313169262849e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 939524096 MDV= 767739931 LenX= 767739931 LenY= 767702626 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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0.86572 0.68032 0.94621 0.98334 1.04697 0.08181 0.16706 0.34059 1.16035 0.82966 0.92965 0.90838 0.79802 0.96755 0.95773 0.01324 0.18462 0.28160 1.17429 0.81420 0.72665 0.62035 0.85949 0.93428 0.87014 0.05433 0.24403 0.11634 1.17430 0.81420 0.73579 0.64627 0.73755 0.98561 0.92147 0.02663 0.21217 0.12356 1.17436 0.81421 0.73108 0.62898 0.88247 0.81891 0.91893 0.09888 0.07556 0.19993 1.17428 0.81401 0.76535 0.31012 0.87435 0.90311 0.84094 -0.05003 -0.10459 0.18603 1.17425 0.81397 0.76143 0.33321 0.94364 0.80633 0.87364 -0.07243 -0.05070 0.20161 1.17433 0.81416 0.74994 0.51630 0.94062 0.88872 0.80024 0.14985 0.03678 0.24661 1.17438 0.81412 0.75586 0.53037 0.93565 0.91492 0.76451 0.14510 0.06295 0.21612 1.17430 0.81434 0.73351 0.69098 0.94286 0.85546 0.87647 0.22153 0.14284 0.16978 1.17431 0.81433 0.73492 0.68074 0.81657 0.94823 0.90639 0.11219 0.23533 0.18508 1.17444 0.81415 0.75743 0.53315 0.89790 0.93847 0.75794 -0.03520 0.13161 0.23246 1.17440 0.81420 0.75385 0.52957 0.91540 0.91399 0.77645 0.06567 0.03162 0.23687 0.51072 0.24719 0.51385 0.27009 0.50759 0.24464 0.51127 0.25130 0.51112 0.28587 0.51518 0.27755 0.51271 0.23890 0.50852 0.21473 0.51540 0.25609 0.50825 0.29573 0.51301 0.26251 0.51301 0.26465 0.50885 0.29793 0.51371 0.25953 0.51478 0.25550 0.51435 0.25030 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O N N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.302576 -0.182855 -0.107299 -0.102161 -0.030789 -0.414097 -0.377545 -0.343306 0.286436 0.215047 -0.317546 -0.313960 -0.622060 -0.608087 -0.202334 -0.212011 0.242082 0.216059 0.247777 0.237423 0.203015 0.207272 0.248391 0.276746 0.228505 0.196013 0.224471 0.222338 0.193220 0.226760 0.229721 0.235348 0.00000 -2.03899058e+00 2.00832532e+00 -2.01032171e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.1826 5.1047 -0.5110 7.2923 -89.4525 -101.2842 -97.2993 16.1069 -1.9681 1.9786 6.5595 -5.2722 -1.2873 16.1069 -1.9681 1.9786 -0.6398 46.0834 -9.7372 -16.5779 49.3775 -6.3786 4.7860 -9.8111 -15.1629 5.5566 -4670.0617 -1327.2871 -289.6820 185.2423 42.3710 144.2199 45.4588 26.1410 53.9486 -1076.9074 -885.5038 -276.8221 46.0643 -6.7002 -1.8753 0 -721.953264 9.337E-9 1.605E-5 4.8768313,-3.9197672,-0.9570641,11.9751106,-1.4632423,1.4710502 C01 [X(C11H16N4O1)] -2.0389906 2.0083253 -0.2010322 @ 0.000050944 -0.000040520 0.000016595 0.000026941 -0.000074259 -0.000031110 0.000023158 0.000004470 -0.000021001 -0.000050659 0.000033627 0.000000244 -0.000023823 0.000050508 -0.000007706 -0.000003830 -0.000004414 0.000010186 -0.000006180 0.000005410 0.000002500 0.000000695 -0.000019073 0.000012060 0.000008806 0.000029590 0.000030240 -0.000005970 0.000002017 0.000012044 -0.000003024 -0.000009684 -0.000011381 0.000005558 0.000000648 -0.000009138 -0.000002762 0.000023210 0.000016884 -0.000026597 0.000000258 -0.000012347 0.000003798 0.000001737 -0.000000355 -0.000005424 -0.000000330 0.000002269 -0.000000964 0.000002678 -0.000001192 -0.000002424 0.000001727 -0.000002540 0.000000270 -0.000000404 0.000004276 0.000001093 0.000000175 0.000002878 -0.000000625 0.000001866 -0.000001852 0.000000493 0.000003740 -0.000001113 0.000001452 0.000000386 0.000001055 -0.000001273 -0.000000760 0.000003949 -0.000000846 0.000001066 -0.000004939 0.000002283 -0.000003015 -0.000004453 -0.000002207 -0.000006740 -0.000004200 0.000003244 -0.000001823 -0.000001863 0.000003779 0.000000068 -0.000003626 0.000002850 -0.000000443 0.000001259 0.000000851 -0.000001178 0.000000108 0.000000395 -0.000000536 0.000002269 204.14389999999992 AuxInfo=1/0/N:13,14,15,16,6,11,12,8,7,9,10,5,3,2,4,1/E:(1,2)/CRV:3.3,4.3,6.3,7.3,10.3,11.3,12.2,16.1/rA:32O1NNNN2CCCC3C3C3C3CCC3C3HHHHHHHHHHHHHHHH/rB:;;s1;s2s4;;s2s6;s3s6;s2;s4s9;s9;s10;s3;s3;s11;s12s15;s6;s6;s7;s7;s8;s8;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000156441 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C11H16N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 204.14389999999992 0 1 AuxInfo=1/0/N:13,14,15,16,6,11,12,8,7,9,10,5,3,2,4,1/E:(1,2)/CRV:3.3,4.3,6.3,7.3,10.3,11.3,12.2,16.1/rA:32O1NNNN2CCCC3C3C3C3CCC3C3HHHHHHHHHHHHHHHH/rB:;;s1;s2s4;;s2s6;s3s6;s2;s4s9;s9;s10;s3;s3;s11;s12s15;s6;s6;s7;s7;s8;s8;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4466.inp" -scrdir="/scratch/" chk=000156441-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 000156441 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 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000175 0.000057 0.095945 0.030605 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.385355e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1072.9023587107 192 448 192 59 59 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 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.14389999999992 AuxInfo=1/0/N:13,14,15,16,6,11,12,8,7,9,10,5,3,2,4,1/E:(1,2)/CRV:3.3,4.3,6.3,7.3,10.3,11.3,12.2,16.1/rA:32O1NNNN2CCCC3C3C3C3CCC3C3HHHHHHHHHHHHHHHH/rB:;;s1;s2s4;;s2s6;s3s6;s2;s4s9;s9;s10;s3;s3;s11;s12s15;s6;s6;s7;s7;s8;s8;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.477283 0.000000 7.682263 4.333915 0.000000 1.307308 2.212375 6.475788 0.000000 2.374560 1.412188 5.406854 1.389668 0.000000 5.408758 2.513558 2.524051 4.326213 3.200232 0.000000 4.791837 1.466619 3.027347 3.598702 2.469721 1.545131 0.000000 6.900155 3.858647 1.486275 5.813811 4.617520 1.543375 2.542701 0.000000 3.550144 1.385826 4.989038 2.281318 2.323278 3.511117 2.579163 4.816299 0.000000 2.431924 2.243399 6.306670 1.423118 2.314979 4.508778 3.685866 5.950101 1.422050 0.000000 4.839382 2.575769 4.958237 3.631402 3.721446 4.138591 3.294270 5.189677 1.418703 2.466959 0.000000 3.100314 3.595078 7.412357 2.568866 3.690198 5.774867 4.991395 7.192003 2.486740 1.407169 2.910514 0.000000 8.085469 4.853848 1.479041 6.868261 5.998973 3.127672 3.835831 2.470958 5.195366 6.491886 4.903399 7.419537 0.000000 8.970910 5.612036 1.479157 7.780502 6.635372 3.816527 4.213663 2.460676 6.323406 7.659610 6.244397 8.779685 2.443506 0.000000 5.174023 3.760450 6.270844 4.171157 4.662542 5.454055 4.667431 6.545234 2.405067 2.773208 1.407070 2.473045 6.042155 7.547641 0.000000 4.478200 4.160417 7.371832 3.772144 4.659499 6.149731 5.365335 7.425464 2.808831 2.392128 2.486536 1.407585 7.199424 8.706313 1.432357 0.000000 5.068271 2.826449 3.464339 4.179952 2.998159 1.105725 2.180825 2.175688 3.969844 4.682536 4.854220 5.996792 4.080576 4.613299 6.099901 6.588826 0.000000 5.443801 2.705418 2.805941 4.345011 3.494786 1.106312 2.180639 2.194072 3.315760 4.293426 3.753211 5.406788 2.849350 4.239395 4.947692 5.657863 1.775250 0.000000 5.562665 2.096520 2.604452 4.298823 3.360662 2.173877 1.103681 2.710821 2.729079 4.056720 2.957747 5.207496 3.370538 3.732810 4.359159 5.302151 3.085027 2.576037 0.000000 4.970174 2.089698 3.476519 3.914050 2.634585 2.187398 1.104647 2.842170 3.343321 4.270191 4.170575 5.623999 4.567810 4.377455 5.513633 6.123733 2.485868 3.093754 1.784891 0.000000 7.464414 4.684773 2.166419 6.461257 5.298385 2.182859 3.506050 1.119869 5.616174 6.659776 6.001416 7.875247 2.697629 2.882107 7.298445 8.134335 2.463428 2.553106 3.767861 3.818840 0.000000 7.099019 4.158972 2.104606 6.073739 4.762118 2.170885 2.757053 1.107697 5.283648 6.370656 5.780615 7.686097 3.394296 2.541086 7.176242 8.014688 2.513244 3.097462 2.998331 2.604355 1.786503 0.000000 5.749798 2.951522 4.198570 4.483781 4.289244 3.937140 3.165824 4.700575 2.203265 3.469583 1.094002 4.004469 4.101484 5.398335 2.185812 3.480572 4.836742 3.584116 2.506171 4.064119 5.544123 5.316901 0.000000 2.936947 4.416860 8.398767 2.889321 4.207325 6.603057 5.863448 8.072591 3.471696 2.177756 4.003368 1.093153 8.423324 9.774940 3.480788 2.202574 6.687875 6.255542 6.184290 6.411564 8.711598 8.531899 5.097364 0.000000 7.298661 4.228713 2.134130 6.093800 5.374016 2.796842 3.489915 2.726996 4.402022 5.631349 4.096601 6.485325 1.103515 3.404205 5.166775 6.260475 3.747015 2.180471 3.121648 4.410575 2.998808 3.767161 3.421106 7.472557 0.000000 8.733012 5.664698 2.174218 7.577888 6.683137 3.631044 4.641099 2.801518 6.074207 7.292930 5.862147 8.226491 1.119563 2.785623 6.957571 8.054350 4.394588 3.309649 4.343788 5.321603 2.559431 3.725016 5.127338 9.188052 1.797115 0.000000 8.783076 5.473458 2.120994 7.522588 6.730724 4.073167 4.507507 3.419094 5.633844 6.985295 5.083131 7.797489 1.104516 2.658832 6.114981 7.392686 5.089092 3.787139 3.812302 5.227674 3.734602 4.211223 4.136450 8.845151 1.783544 1.800156 0.000000 9.584160 6.138069 2.122519 8.343247 7.287745 4.612154 4.821676 3.412438 6.664698 8.057454 6.359529 9.073409 2.667278 1.104769 7.576142 8.836556 5.516440 4.900626 4.123685 5.058238 3.871685 3.570928 5.398809 10.112698 3.659005 3.112806 2.402994 0.000000 9.640807 6.391995 2.180119 8.495130 7.320900 4.301295 4.995293 2.804939 7.152570 8.446050 7.121399 9.582376 2.786549 1.119269 8.411714 9.543763 4.949665 4.667554 4.662116 5.155297 2.784569 2.905517 6.304328 10.554171 3.814908 2.663924 3.095790 1.797410 0.000000 8.900575 5.613299 2.124724 7.753279 6.529632 3.998890 4.164196 2.692603 6.465472 7.760272 6.530719 8.951653 3.398963 1.104382 7.882257 8.981845 4.680006 4.661161 3.759913 4.046117 3.265851 2.302029 5.748309 9.915980 4.236613 3.806049 3.653570 1.787514 1.799786 0.000000 6.261865 4.702502 6.614803 5.265639 5.705342 6.161630 5.430371 7.097172 3.403511 3.868458 2.161789 3.450885 6.234134 7.809769 1.095567 2.182348 6.909063 5.597402 4.948704 6.300757 7.836129 7.774037 2.506743 4.373734 5.406496 7.151011 6.122457 7.689806 8.675868 8.221838 0.000000 5.243245 5.253644 8.358691 4.709999 5.698021 7.209718 6.453175 8.469561 3.902936 3.394757 3.461802 2.169838 8.094103 9.681702 2.185663 1.094564 7.647882 6.664211 6.349839 7.212274 9.155010 9.086054 4.364448 2.545882 7.139029 8.931359 8.216367 9.752408 10.517057 9.991558 2.492899 0.000000 C11H16N4O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.14389999999992 AuxInfo=1/0/N:13,14,15,16,6,11,12,8,7,9,10,5,3,2,4,1/E:(1,2)/CRV:3.3,4.3,6.3,7.3,10.3,11.3,12.2,16.1/rA:32O1NNNN2CCCC3C3C3C3CCC3C3HHHHHHHHHHHHHHHH/rB:;;s1;s2s4;;s2s6;s3s6;s2;s4s9;s9;s10;s3;s3;s11;s12s15;s6;s6;s7;s7;s8;s8;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9527743 0.2695940 0.2205276 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= 8256 NPrTT= 42000 LenC2= 7401 LenP2D= 24409. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 6.57D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 187 187 187 187 187 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -721.574565996460 -720.886035225176 0.688530771285 -721.598595721706 -0.712560496530 -721.845527357930 -0.246931636224 -721.831885064786 0.013642293144 -721.934481780647 -0.102596715861 -721.951768769353 -0.017286988706 -721.953007286497 -0.001238517144 -721.953223388461 -0.000216101964 -721.953258345133 -0.000034956673 -721.953267077916 -0.000008732783 -721.953253731943 0.000013345974 -721.953252964991 0.000000766952 -721.953253728636 -0.000000763645 -721.953254002883 -0.000000274247 -721.953254057326 -0.000000054443 -721.953254063569 -0.000000006243 -721.953254063830 -0.000000000261 -721.953254063851 -0.000000000021 -721.953254063839 0.000000000012 -721.953254064 20 7.185100691438e+02 -3.826534877445e+03 1.313169195527e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378918. IVT= 131830 IEndB= 131830 NGot= 939524096 MDV= 767739611 LenX= 767739611 LenY= 767702306 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= 18528 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175256548. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 7.93D-15 1.01D-09 XBig12= 6.00D+02 1.72D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 7.93D-15 1.01D-09 XBig12= 8.60D+02 5.34D+00. 96 vectors produced by pass 2 Test12= 7.93D-15 1.01D-09 XBig12= 2.66D+00 1.30D-01. 96 vectors produced by pass 3 Test12= 7.93D-15 1.01D-09 XBig12= 1.62D-03 6.25D-03. 60 vectors produced by pass 4 Test12= 7.93D-15 1.01D-09 XBig12= 1.69D-07 2.96D-05. 6 vectors produced by pass 5 Test12= 7.93D-15 1.01D-09 XBig12= 1.03D-11 2.64D-07. 2 vectors produced by pass 6 Test12= 7.93D-15 1.01D-09 XBig12= 2.07D-15 4.21D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 452 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 197.658 1.032 175.149 14.759 -2.099 89.600 409.090 -24.013 371.965 56.425 -11.001 149.487 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1808.800S 2017-08-31T12:44:46.000+02:00 -18.74166 -14.14086 -14.08578 -14.06099 -14.00302 -9.96921 -9.95539 -9.95069 -9.93324 -9.93265 -9.92973 -9.92882 -9.92256 -9.92170 -9.92073 -9.90984 -1.04192 -0.95030 -0.84742 -0.80882 -0.80538 -0.72682 -0.72103 -0.69583 -0.64849 -0.64650 -0.60660 -0.58929 -0.57922 -0.54271 -0.52396 -0.49636 -0.48111 -0.44825 -0.44431 -0.43052 -0.42868 -0.42092 -0.41529 -0.40446 -0.40105 -0.38656 -0.38095 -0.35667 -0.35479 -0.34800 -0.34076 -0.33771 -0.33458 -0.32863 -0.31499 -0.31184 -0.29889 -0.28099 -0.24627 -0.23657 -0.19897 -0.17660 -0.17108 -0.08729 -0.03751 -0.02690 0.05443 0.06418 0.07585 0.07958 0.08772 0.09287 0.09336 0.09959 0.10791 0.11357 0.11949 0.12437 0.12813 0.13514 0.13769 0.14028 0.15467 0.16331 0.16501 0.17754 0.17997 0.18470 0.19283 0.20018 0.20682 0.21707 0.22434 0.22499 0.23309 0.23717 0.24354 0.25002 0.26387 0.26593 0.27742 0.29321 0.29970 0.30884 0.31650 0.32351 0.33222 0.33957 0.34499 0.35271 0.35618 0.36000 0.36191 0.36710 0.37254 0.38513 0.38875 0.39961 0.40805 0.41395 0.41495 0.43752 0.44207 0.45800 0.46358 0.47607 0.47822 0.49939 0.52823 0.55561 0.56981 0.57522 0.60209 0.60400 0.61398 0.62254 0.62744 0.64906 0.67059 0.68311 0.68788 0.73719 0.76810 0.80245 0.81360 0.82091 0.83832 0.87792 0.88945 0.89287 0.90782 0.92256 0.92800 0.94551 0.96573 0.98827 0.99597 1.02434 1.03993 1.05401 1.08051 1.09091 1.10742 1.11951 1.13068 1.14091 1.16479 1.16972 1.22243 1.23477 1.25115 1.26382 1.28490 1.35217 1.40364 1.42748 1.44511 1.46658 1.52631 1.78132 22.25043 22.48409 22.51740 22.54079 22.55779 22.58353 22.60364 22.63989 22.65074 22.65735 22.75584 31.39983 31.46711 31.49554 31.50885 41.58208 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O N N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.302568 -0.182767 -0.107275 -0.102193 -0.030787 -0.413981 -0.377498 -0.343371 0.286208 0.215067 -0.317327 -0.313946 -0.622083 -0.608085 -0.202401 -0.212030 0.242047 0.216025 0.247752 0.237413 0.203011 0.207291 0.248330 0.276733 0.228499 0.196035 0.224474 0.222334 0.193223 0.226761 0.229754 0.235355 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 O N N N N C C C C C C C C C C C -0.302568 -0.182767 -0.107275 -0.102193 -0.030787 0.044091 0.107668 0.066931 0.286208 0.215067 -0.068997 -0.037213 0.026924 0.034234 0.027354 0.023324 0.00000 -2.08497417e+00 1.97048821e+00 -2.23009162e-02 1.97657850e+02 1.03235044e+00 1.75149083e+02 1.47585342e+01 -2.09890742e+00 8.96000914e+01 -6.1955 -3.6568 -0.0007 -0.0007 -0.0002 5.5116 14.8689 21.4975 38.9954 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.8181 21.4751 38.9717 62.1907 99.0086 162.3438 204.8982 207.9630 224.9002 234.9015 255.9790 267.8905 296.4090 301.0017 366.0475 382.9314 416.0261 422.3196 487.3631 528.6623 548.5785 581.9208 600.0699 603.9083 675.6506 717.5675 734.3622 755.7013 756.8452 796.7888 813.6770 851.7986 876.8079 951.0492 956.5309 982.4330 992.3909 999.9087 1032.5575 1036.7824 1058.5622 1074.9687 1078.8184 1083.3091 1095.5725 1137.7813 1142.0860 1156.2963 1187.0297 1194.4899 1233.3817 1261.5516 1271.0206 1286.6267 1294.5349 1315.8738 1355.8619 1360.0038 1366.6617 1399.4186 1418.4361 1424.4988 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