Gaussian 09 GINC-KIMIK2023 CBGUSER 000259777 EM64L-G09RevD.01 20-Feb-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 242.17529999999988 0 1 AuxInfo=1/0/N:19,16,17,14,15,8,18,12,11,10,13,9,6,2,7,4,5,1,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.2,16.2,17.2/rA:28NN2NN2N2N2N2CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3s4;;s3;s1;s1s4;s2s9;s8;s1s2;s3s6s10;s11;s11;s14;s15;s6s7;s16s17;s8;s8;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24059.inp" -scrdir="/scratch/" chk=000259777.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000259777 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 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 R31 1 1 1 2 2 3 3 3 4 4 6 6 7 8 8 8 9 10 11 11 12 14 14 15 15 16 16 17 17 18 19 8 9 12 10 12 5 7 13 5 9 13 18 18 11 20 21 10 13 14 15 22 16 23 17 24 19 25 19 26 27 28 1.4766 1.393 1.4106 1.3835 1.3583 1.3774 1.3684 1.4823 1.2525 1.4066 1.3364 1.4152 1.3581 1.51 1.1212 1.1159 1.4423 1.4279 1.4014 1.4022 1.0835 1.398 1.0882 1.3973 1.0917 1.3987 1.0895 1.3989 1.09 1.0859 1.0896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 10 5 5 7 5 3 13 3 1 1 1 11 11 20 1 1 4 2 2 9 8 8 14 1 1 2 3 3 6 11 11 16 11 11 17 14 14 19 15 15 19 6 6 7 16 16 17 1 1 1 2 3 3 3 4 5 6 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 9 12 12 12 7 13 13 9 4 18 18 11 20 21 20 21 21 4 10 10 9 13 13 14 15 15 2 22 22 6 10 10 16 23 23 17 24 24 19 25 25 19 26 26 7 27 27 17 28 28 125.924 127.7447 106.2228 105.7604 125.9628 125.4265 108.6107 120.7628 120.0437 105.0554 104.547 110.6373 108.9622 108.9225 110.3485 111.6683 106.1681 130.1062 106.0541 123.8383 109.8329 133.5925 116.5746 120.158 119.665 120.1768 112.1173 123.0128 124.869 107.7524 113.3537 138.8939 119.743 120.5643 119.6926 119.7765 120.2064 120.0168 120.166 119.8574 119.9765 120.1405 119.8252 120.0343 114.0345 121.591 124.3745 119.9969 120.0099 119.9932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 12 12 12 8 8 12 12 8 8 9 9 12 12 10 10 7 13 5 13 5 5 7 7 9 5 5 18 18 13 13 3 3 1 1 20 20 21 21 1 1 4 4 2 2 9 9 8 8 15 15 8 8 14 14 11 11 23 23 11 11 24 24 14 14 25 25 15 15 26 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 6 6 6 6 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 8 8 8 8 8 8 9 9 9 9 12 12 12 12 10 10 12 12 5 5 7 7 13 13 13 13 5 9 9 13 13 18 18 18 18 11 11 11 11 11 11 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 11 20 21 11 20 21 4 10 4 10 2 22 2 22 9 13 1 22 4 4 18 18 6 10 6 10 3 1 10 3 10 7 27 6 27 14 15 14 15 14 15 2 13 2 13 3 6 3 6 16 23 16 23 17 24 17 24 19 25 19 25 19 26 19 26 17 28 17 28 16 28 16 28 93.196 -28.2904 -143.6972 -82.4869 156.0267 40.6199 2.9664 -177.4621 179.4122 -1.0163 177.5191 -2.7886 1.159 -179.1487 0.1005 -179.9208 -0.7768 179.5377 -179.944 0.0479 179.9593 -0.0337 -179.9504 0.1009 0.0426 -179.906 -0.0662 179.4354 -0.0688 -0.0312 179.8971 0.0113 -179.9862 0.0153 -179.9872 102.3274 -77.837 -137.0079 42.8278 -19.1731 160.6625 0.5952 -179.3876 -179.7994 0.2178 179.8096 -0.116 -0.2128 179.8617 179.5877 -0.2914 -0.2471 179.8738 -179.7045 0.5042 0.1311 -179.6602 0.2014 -179.9051 -179.9184 -0.025 0.0312 -179.9138 179.8229 -0.1221 -0.0401 179.8969 -179.9335 0.0035 -0.0768 179.9862 179.8681 -0.069 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 164 168 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= 8778 NPrTT= 46179 LenC2= 7743 LenP2D= 25851. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 9.77D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00625 0.00642 0.01170 0.01238 0.01401 0.01491 0.01641 0.01657 0.01685 0.01712 0.01846 0.01874 0.02012 0.02074 0.02089 0.02098 0.02105 0.02106 0.02110 0.02111 0.02115 0.02153 0.04950 0.05048 0.06367 0.10137 0.13310 0.14536 0.15896 0.16000 0.16000 0.16000 0.16001 0.16022 0.19132 0.21047 0.22004 0.22008 0.22419 0.23509 0.23983 0.24770 0.24962 0.25000 0.25011 0.25979 0.27545 0.31462 0.31960 0.32354 0.33368 0.34627 0.34819 0.34841 0.34865 0.34925 0.35093 0.35264 0.35415 0.35604 0.40008 0.40653 0.41624 0.41693 0.41758 0.42639 0.43614 0.45356 0.45566 0.45866 0.45970 0.47679 0.48699 0.50391 0.50914 0.53111 0.59740 0.67556 RFO step: Lambda=-2.83733239D-06. 1 2 3 0.00224393 0.00000261 0.00000000 0.00000182 0.00000093 0.00000093 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 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 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 2.81202 2.64256 2.63007 2.63267 2.56317 2.67447 2.62898 2.73277 2.52157 2.59846 2.55371 2.62999 2.58436 2.88133 2.08560 2.08590 2.70249 2.68750 2.67588 2.68024 2.05578 2.67109 2.07384 2.66748 2.07249 2.67071 2.06988 2.67378 2.06973 2.05444 2.07007 2.19327 2.24126 1.84752 1.81292 2.10329 2.26380 1.91610 2.07645 2.00023 1.80286 1.76994 1.97309 1.85072 1.87217 1.93455 1.93774 1.89131 2.19194 1.84402 2.24720 1.93376 2.34516 2.00427 2.10325 2.09571 2.08423 1.98652 2.13258 2.16408 1.89711 1.97443 2.41165 2.10129 2.09219 2.08969 2.09769 2.08639 2.09910 2.09388 2.09378 2.09552 2.09742 2.09120 2.09455 2.03877 2.14248 2.10194 2.09182 2.09541 2.09595 1.60303 -0.52005 -2.53826 -1.47988 2.68022 0.66201 0.04620 -3.10278 3.14001 -0.00897 3.10140 -0.04085 0.00935 -3.13289 -0.00076 3.13730 -0.00534 3.13692 3.13961 0.00000 3.14132 -0.00189 3.14077 -0.00019 0.00099 -3.13997 0.00081 3.13086 -0.00161 0.00040 3.14112 -0.00179 -3.14114 0.00233 -3.14144 1.80572 -1.33692 -2.40229 0.73825 -0.29925 2.84129 0.00627 -3.13254 3.14016 0.00135 -3.13835 0.00414 -0.00040 -3.14109 -3.13572 0.01211 0.00692 -3.12844 3.13409 -0.01022 -0.00855 3.13033 -0.00083 -3.13920 3.13454 -0.00382 0.00410 3.14076 -3.13476 0.00190 -0.00368 -3.14098 3.13468 -0.00262 0.00205 3.13934 -3.13460 0.00270 -0.00001 -0.00018 -0.00013 -0.00018 0.00016 -0.00021 -0.00021 -0.00010 -0.00089 0.00003 -0.00007 0.00012 -0.00014 -0.00002 -0.00010 -0.00010 -0.00015 -0.00011 0.00015 0.00013 0.00006 0.00015 0.00009 0.00017 0.00006 0.00022 0.00006 0.00020 0.00006 -0.00002 0.00006 0.00001 -0.00006 0.00005 0.00012 -0.00005 -0.00016 0.00021 0.00012 0.00018 -0.00013 -0.00017 0.00011 -0.00002 -0.00001 -0.00003 -0.00005 0.00000 0.00000 0.00011 -0.00011 -0.00010 0.00019 -0.00008 -0.00001 -0.00003 0.00005 -0.00018 0.00005 0.00013 -0.00005 0.00006 -0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00003 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00015 -0.00003 -0.00012 0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00001 -0.00001 -0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00003 0.00001 -0.00003 0.00000 0.00003 -0.00001 0.00005 0.00009 0.00001 0.00000 -0.00002 -0.00003 0.00001 0.00000 0.00000 -0.00005 -0.00004 0.00012 -0.00003 -0.00013 0.00001 0.00000 0.00000 0.00003 0.00002 -0.00003 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 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 -0.00005 -0.00037 0.00021 0.00029 -0.00019 -0.00005 -0.00028 0.00056 -0.00035 0.00025 -0.00024 0.00024 -0.00035 0.00005 -0.00014 -0.00010 -0.00033 -0.00003 0.00011 0.00013 0.00005 0.00013 0.00011 0.00014 0.00007 0.00016 0.00006 0.00015 0.00006 -0.00001 0.00006 0.00016 -0.00013 -0.00005 0.00006 -0.00003 0.00013 -0.00009 -0.00012 0.00007 0.00013 0.00024 0.00019 -0.00013 0.00002 -0.00010 -0.00009 0.00010 -0.00036 0.00027 0.00009 -0.00019 -0.00005 0.00024 0.00008 -0.00007 -0.00001 -0.00011 -0.00027 0.00037 -0.00016 -0.00041 0.00057 0.00002 -0.00004 0.00002 0.00003 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 -0.00003 0.00000 0.00003 -0.00011 -0.00006 0.00017 0.00001 -0.00001 0.00000 0.00047 0.00056 0.00049 0.00098 0.00107 0.00101 0.00002 0.00004 -0.00040 -0.00038 0.00017 -0.00039 0.00060 0.00004 0.00027 0.00023 -0.00054 0.00004 0.00014 0.00008 0.00017 0.00022 0.00001 -0.00004 -0.00005 -0.00010 -0.00001 -0.00008 -0.00009 -0.00015 -0.00007 0.00032 -0.00007 -0.00034 0.00004 -0.00019 -0.00019 -0.00029 -0.00029 -0.00029 -0.00029 0.00008 0.00011 0.00009 0.00012 -0.00001 -0.00009 -0.00005 -0.00013 -0.00002 0.00004 -0.00002 0.00004 0.00001 -0.00004 0.00000 -0.00004 0.00003 0.00003 -0.00003 -0.00003 0.00000 -0.00003 0.00005 0.00002 -0.00003 0.00003 -0.00002 0.00003 0.00001 -0.00004 0.00004 -0.00002 -0.00006 -0.00003 -0.00044 -0.00091 0.00054 -0.00069 -0.00013 -0.00081 -0.00127 0.00000 0.00026 0.00013 0.00017 -0.00005 -0.00009 -0.00011 0.00020 -0.00018 0.00017 0.00008 0.00007 0.00015 0.00006 0.00018 0.00006 0.00023 0.00008 0.00019 0.00008 -0.00002 0.00006 -0.00017 -0.00011 0.00032 0.00057 0.00051 -0.00108 0.00058 0.00044 0.00077 -0.00024 -0.00046 0.00031 0.00016 0.00018 0.00006 -0.00007 -0.00067 0.00086 -0.00003 -0.00082 -0.00023 0.00053 -0.00030 -0.00015 -0.00005 0.00020 -0.00061 0.00054 0.00007 -0.00005 0.00098 -0.00093 -0.00012 0.00014 -0.00002 -0.00012 0.00019 -0.00007 0.00000 -0.00004 0.00004 0.00002 -0.00007 0.00005 0.00019 0.00009 -0.00026 0.00001 0.00002 -0.00003 -0.00288 -0.00325 -0.00264 -0.00400 -0.00436 -0.00375 0.00008 0.00059 0.00098 0.00149 -0.00062 0.00040 -0.00155 -0.00053 0.00014 -0.00022 0.00087 -0.00016 0.00180 -0.00046 0.00194 0.00379 0.00056 0.00015 -0.00151 -0.00192 0.00040 0.00054 -0.00010 -0.00150 -0.00093 0.00437 -0.00132 -0.00516 0.00039 0.00027 0.00009 0.00073 0.00055 -0.00012 -0.00031 -0.00106 -0.00078 -0.00051 -0.00023 0.00055 -0.00004 0.00019 -0.00040 -0.00031 -0.00023 -0.00013 -0.00005 0.00028 0.00016 0.00010 -0.00002 0.00014 0.00007 0.00006 -0.00001 -0.00008 -0.00010 0.00004 0.00002 -0.00012 0.00008 -0.00005 0.00014 0.00009 -0.00011 0.00011 -0.00009 -0.00010 -0.00040 -0.00023 -0.00062 0.00035 -0.00074 -0.00042 -0.00025 -0.00162 0.00024 0.00002 0.00037 -0.00018 0.00000 -0.00024 -0.00022 -0.00013 -0.00021 0.00028 0.00020 0.00012 0.00028 0.00017 0.00032 0.00013 0.00039 0.00015 0.00034 0.00013 -0.00002 0.00012 -0.00001 -0.00024 0.00027 0.00064 0.00048 -0.00096 0.00048 0.00033 0.00084 -0.00011 -0.00022 0.00050 0.00004 0.00020 -0.00004 -0.00016 -0.00057 0.00049 0.00024 -0.00073 -0.00043 0.00048 -0.00005 -0.00007 -0.00012 0.00019 -0.00071 0.00027 0.00044 -0.00022 0.00057 -0.00036 -0.00010 0.00010 0.00000 -0.00010 0.00018 -0.00009 -0.00001 -0.00005 0.00006 0.00000 -0.00007 0.00008 0.00007 0.00002 -0.00010 0.00002 0.00001 -0.00003 -0.00241 -0.00269 -0.00214 -0.00302 -0.00329 -0.00275 0.00010 0.00063 0.00058 0.00111 -0.00044 0.00001 -0.00095 -0.00049 0.00041 0.00001 0.00034 -0.00013 0.00194 -0.00039 0.00211 0.00401 0.00057 0.00010 -0.00155 -0.00203 0.00040 0.00047 -0.00019 -0.00165 -0.00100 0.00469 -0.00139 -0.00550 0.00043 0.00008 -0.00010 0.00044 0.00025 -0.00042 -0.00060 -0.00098 -0.00067 -0.00042 -0.00011 0.00055 -0.00012 0.00014 -0.00054 -0.00033 -0.00020 -0.00015 -0.00001 0.00029 0.00012 0.00011 -0.00007 0.00017 0.00010 0.00003 -0.00004 -0.00009 -0.00013 0.00009 0.00005 -0.00014 0.00011 -0.00007 0.00017 0.00010 -0.00015 0.00015 -0.00010 2.81192 2.64216 2.62984 2.63205 2.56352 2.67373 2.62856 2.73252 2.51995 2.59870 2.55373 2.63036 2.58418 2.88133 2.08536 2.08569 2.70236 2.68729 2.67616 2.68044 2.05590 2.67137 2.07401 2.66780 2.07262 2.67110 2.07003 2.67411 2.06986 2.05442 2.07019 2.19326 2.24102 1.84778 1.81355 2.10377 2.26284 1.91658 2.07678 2.00107 1.80275 1.76972 1.97359 1.85076 1.87237 1.93451 1.93758 1.89073 2.19243 1.84426 2.24647 1.93333 2.34564 2.00421 2.10318 2.09559 2.08442 1.98581 2.13286 2.16452 1.89689 1.97500 2.41129 2.10119 2.09229 2.08969 2.09760 2.08657 2.09901 2.09387 2.09373 2.09558 2.09742 2.09112 2.09463 2.03884 2.14250 2.10184 2.09184 2.09542 2.09592 1.60062 -0.52273 -2.54041 -1.48290 2.67693 0.65926 0.04630 -3.10215 3.14059 -0.00786 3.10095 -0.04083 0.00841 -3.13338 -0.00035 3.13731 -0.00501 3.13679 3.14155 -0.00039 -3.13976 0.00212 3.14134 -0.00009 -0.00056 3.14119 0.00121 3.13133 -0.00180 -0.00126 3.14012 0.00291 3.14065 -0.00317 -3.14101 1.80581 -1.33703 -2.40185 0.73850 -0.29966 2.84069 0.00529 -3.13320 3.13974 0.00125 -3.13780 0.00402 -0.00026 3.14156 -3.13605 0.01191 0.00678 -3.12845 3.13438 -0.01010 -0.00844 3.13026 -0.00067 -3.13910 3.13457 -0.00386 0.00402 3.14063 -3.13467 0.00194 -0.00382 -3.14087 3.13460 -0.00244 0.00215 3.13920 -3.13445 0.00260 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000893 0.000107 0.009501 0.002244 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.059843e-06 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 1 1 1 2 2 3 3 3 4 4 6 6 7 8 8 8 9 10 11 11 12 14 14 15 15 16 16 17 17 18 19 8 9 12 10 12 5 7 13 5 9 13 18 18 11 20 21 10 13 14 15 22 16 23 17 24 19 25 19 26 27 28 1.4881 1.3984 1.3918 1.3931 1.3564 1.4153 1.3912 1.4461 1.3344 1.375 1.3514 1.3917 1.3676 1.5247 1.1037 1.1038 1.4301 1.4222 1.416 1.4183 1.0879 1.4135 1.0974 1.4116 1.0967 1.4133 1.0953 1.4149 1.0953 1.0872 1.0954 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0009|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 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 8 8 9 10 5 5 7 5 3 13 3 1 1 1 11 11 20 1 1 4 2 2 9 8 8 14 1 1 2 3 3 6 11 11 16 11 11 17 14 14 19 15 15 19 6 6 7 16 16 17 1 1 1 2 3 3 3 4 5 6 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 9 12 12 12 7 13 13 9 4 18 18 11 20 21 20 21 21 4 10 10 9 13 13 14 15 15 2 22 22 6 10 10 16 23 23 17 24 24 19 25 25 19 26 26 7 27 27 17 28 28 125.6652 128.4146 105.8549 103.8725 120.5095 129.7061 109.7843 118.9718 114.6048 103.2964 101.41 113.0497 106.0386 107.2674 110.8416 111.0242 108.3638 125.5889 105.6546 128.755 110.7961 134.3676 114.836 120.5074 120.0751 119.4175 113.819 122.1881 123.9929 108.6963 113.1264 138.1773 120.3952 119.8736 119.7303 120.189 119.5411 120.2697 119.9706 119.9645 120.0646 120.1735 119.8168 120.0091 116.8128 122.7548 120.4323 119.8524 120.0581 120.0889 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-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 9 9 9 12 12 12 8 8 12 12 8 8 9 9 12 12 10 10 7 13 5 13 5 5 7 7 9 5 5 18 18 13 13 3 3 1 1 20 20 21 21 1 1 4 4 2 2 9 9 8 8 15 15 8 8 14 14 11 11 23 23 11 11 24 24 14 14 25 25 15 15 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 6 6 6 6 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 8 8 8 8 8 8 9 9 9 9 12 12 12 12 10 10 12 12 5 5 7 7 13 13 13 13 5 9 9 13 13 18 18 18 18 11 11 11 11 11 11 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 11 20 21 11 20 21 4 10 4 10 2 22 2 22 9 13 1 22 4 4 18 18 6 10 6 10 3 1 10 3 10 7 27 6 27 14 15 14 15 14 15 2 13 2 13 3 6 3 6 16 23 16 23 17 24 17 24 19 25 19 25 19 26 19 26 17 28 17 28 16 28 16 91.847 -29.7965 -145.4317 -84.791 153.5655 37.9303 2.6472 -177.776 179.9093 -0.5139 177.697 -2.3403 0.536 -179.5013 -0.0434 179.754 -0.3061 179.732 179.8862 -0.0002 -180.0155 -0.1084 179.9528 -0.011 0.0568 180.093 0.0467 179.385 -0.0924 0.0226 179.9727 -0.1024 180.0257 0.1335 -179.9914 103.4604 -76.6001 -137.641 42.2985 -17.1456 162.794 0.3593 -179.4811 179.918 0.0775 -179.8141 0.2373 -0.0228 180.0286 -179.6633 0.6937 0.3968 -179.2462 179.5699 -0.5856 -0.4899 179.3546 -0.0477 -179.8626 179.5958 -0.2191 0.2351 179.9521 -179.6083 0.1087 -0.2109 -179.9647 179.6039 -0.15 0.1173 179.8711 -179.5991 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 242.17529999999988 AuxInfo=1/0/N:19,16,17,14,15,8,18,12,11,10,13,9,6,2,7,4,5,1,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.2,16.2,17.2/rA:28NN2NN2N2N2N2CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3s4;;s3;s1;s1s4;s2s9;s8;s1s2;s3s6s10;s11;s11;s14;s15;s6s7;s16s17;s8;s8;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.297268 0.000000 4.043355 3.794862 0.000000 2.538361 3.655507 2.278990 0.000000 3.641090 4.198210 1.377441 1.252544 0.000000 4.843946 3.391140 2.278432 4.146729 3.600500 0.000000 5.398101 4.882371 1.368372 3.562253 2.446136 2.326585 0.000000 1.476603 3.723985 5.147233 3.168257 4.413661 6.249688 6.514127 0.000000 1.392971 2.312673 2.661672 1.406585 2.312927 3.766965 4.024634 2.556228 0.000000 2.265350 1.383536 2.431890 2.513585 2.852988 2.588596 3.602162 3.705176 1.442302 0.000000 2.456053 4.427239 5.804971 3.866420 5.047586 6.908912 7.133937 1.510011 3.381389 4.451983 0.000000 1.410620 1.358250 4.514691 3.627589 4.516339 4.618351 5.765277 2.592356 2.242349 2.186286 3.328524 0.000000 3.595051 2.584084 1.482276 2.866419 2.541952 1.336448 2.316073 4.957590 2.441684 1.427908 5.650854 3.601855 0.000000 3.401509 5.034863 7.013860 5.202073 6.372004 7.855162 8.337348 2.523965 4.528922 5.383028 1.401427 3.831444 6.670342 0.000000 3.179155 5.022354 5.557289 3.660070 4.680744 6.916139 6.790506 2.518351 3.595263 4.727463 1.402185 4.192838 5.675822 2.430159 0.000000 4.600323 6.060313 7.864525 6.130384 7.219276 8.704920 9.128123 3.806632 5.572858 6.376080 2.421217 4.977841 7.571578 1.397986 2.799823 0.000000 4.437901 6.048231 6.601238 4.893758 5.785276 7.868749 7.744011 3.802677 4.845880 5.833277 2.421687 5.258825 6.712989 2.800563 1.397295 2.422757 0.000000 5.736801 4.654528 2.156483 4.411470 3.499233 1.415247 1.358096 7.029954 4.473974 3.611566 7.664326 5.772204 2.184402 8.740841 7.465394 9.541717 8.390888 0.000000 5.023232 6.507542 7.685286 6.003661 6.969529 8.712010 8.864412 4.306086 5.705722 6.571958 2.796096 5.591914 7.591448 2.423986 2.423328 1.398656 1.398947 9.384539 0.000000 2.124441 4.391272 5.016427 2.830195 4.056493 6.454703 6.347065 1.121159 2.712246 4.063674 2.171293 3.441477 5.126218 3.349199 2.727441 4.516536 4.078423 7.045355 4.808168 0.000000 2.119952 4.077427 5.990172 4.107159 5.334309 6.902197 7.352496 1.115875 3.370282 4.333331 2.183943 2.805646 5.661020 2.658242 3.433351 4.043773 4.588965 7.780138 4.832361 1.788550 0.000000 2.197545 2.168288 5.595106 4.630461 5.578167 5.552842 6.831882 2.916787 3.279797 3.235628 3.497615 1.083486 4.627349 3.601336 4.585428 4.743685 5.524531 6.772734 5.592520 3.913356 2.775290 0.000000 3.562519 5.026546 7.462840 5.707348 6.905692 8.119917 8.806135 2.738320 4.862957 5.595329 2.167750 3.729578 6.969793 1.088197 3.419422 2.155380 3.888739 9.113627 3.407481 3.660145 2.428893 3.226546 0.000000 3.168887 4.997047 4.799980 2.865331 3.790775 6.415330 5.985527 2.723878 3.177698 4.409534 2.167580 4.360328 5.162328 3.420221 1.091746 3.891564 2.161159 6.795664 3.412516 2.577801 3.777219 4.969058 4.323652 0.000000 5.450721 6.741583 8.839828 7.157899 8.253152 9.533690 10.101642 4.680457 6.508136 7.212596 3.408782 5.641472 8.446540 2.158253 3.889362 1.089541 3.409996 10.441565 2.160126 5.448700 4.730378 5.227244 2.479441 4.981102 0.000000 5.205192 6.721508 6.754255 5.193864 5.910131 8.137593 7.777081 4.674626 5.373473 6.342019 3.409491 6.077549 7.036481 3.890592 2.157694 3.410798 1.090031 8.502621 2.161411 4.794675 5.545206 6.448448 4.978765 2.485580 4.310452 0.000000 6.798370 5.571020 3.207909 5.479561 4.512082 2.189135 2.165404 8.109193 5.554105 4.629869 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-5.0100 -2.1562 -12.2508 -17.4761 10.7884 -5.7014 -65.3251 5.3251 41.0679 -9.9724 -2.4149 2.5070 -11.0678 -5481.6653 -1100.8306 -540.1413 -10.0590 -70.7201 82.5859 -47.7070 13.9863 -17.1834 -1252.2395 -1061.4400 -286.8371 -119.2623 -13.4071 15.7051 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.17529999999988 AuxInfo=1/0/N:19,16,17,14,15,8,18,12,11,10,13,9,6,2,7,4,5,1,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.2,16.2,17.2/rA:28NN2NN2N2N2N2CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3s4;;s3;s1;s1s4;s2s9;s8;s1s2;s3s6s10;s11;s11;s14;s15;s6s7;s16s17;s8;s8;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.302501 0.000000 3.979443 3.767839 0.000000 2.466632 3.660339 2.314317 0.000000 3.653648 4.269138 1.415270 1.334358 0.000000 4.832698 3.404708 2.273834 4.197208 3.655013 0.000000 5.362905 4.897818 1.391194 3.603282 2.436713 2.350376 0.000000 1.488058 3.740803 5.084077 3.068034 4.398895 6.244311 6.469844 0.000000 1.398385 2.323957 2.591012 1.375043 2.334252 3.743748 3.979942 2.568326 0.000000 2.253867 1.393148 2.393601 2.529403 2.917073 2.590967 3.602354 3.703704 1.430098 0.000000 2.513128 4.512607 5.776282 3.785055 5.043879 6.956341 7.119755 1.524736 3.431328 4.506045 0.000000 1.391772 1.356372 4.445626 3.561942 4.533064 4.610496 5.737039 2.593263 2.226193 2.164885 3.403116 0.000000 3.568939 2.595046 1.446121 2.896443 2.590225 1.351364 2.321340 4.935613 2.403379 1.422162 5.678401 3.578324 0.000000 3.482569 5.162292 7.016996 5.144504 6.398134 7.948870 8.361759 2.553820 4.605034 5.473872 1.416015 3.955555 6.739555 0.000000 3.247182 5.123968 5.539811 3.599047 4.668923 6.969585 6.773285 2.550279 3.657040 4.796393 1.418320 4.275503 5.711984 2.447371 0.000000 4.699796 6.219514 7.894471 6.096667 7.260575 8.831116 9.176368 3.854298 5.670124 6.495805 2.455281 5.127897 7.670737 1.413482 2.827878 0.000000 4.524738 6.184331 6.613015 4.860612 5.791699 7.957817 7.753548 3.848947 4.927862 5.932657 2.453091 5.375225 6.782314 2.823690 1.411572 2.447453 0.000000 5.676018 4.631530 2.135058 4.428855 3.495502 1.391728 1.367584 6.969406 4.401214 3.572458 7.647483 5.717406 2.151322 8.767822 7.451921 9.599366 8.411398 0.000000 5.125418 6.669578 7.718276 5.979796 7.001868 8.834930 8.905299 4.360664 5.804842 6.694403 2.835944 5.738037 7.689574 2.447685 2.449935 1.413279 1.414901 9.438335 0.000000 2.083228 4.349368 4.904165 2.687930 3.985906 6.384846 6.244188 1.103651 2.669751 4.002971 2.177218 3.383698 5.041779 3.370704 2.757689 4.561913 4.127014 6.923507 4.864531 0.000000 2.099482 4.053646 5.911895 4.002658 5.315446 6.874216 7.297546 1.103812 3.360995 4.302657 2.179640 2.769821 5.617794 2.667411 3.450924 4.071604 4.620438 7.702615 4.869518 1.789985 0.000000 2.175679 2.161746 5.531471 4.556158 5.594038 5.555339 6.811630 2.906558 3.266822 3.219666 3.566143 1.087870 4.612645 3.727992 4.665417 4.899957 5.642971 6.729153 5.743640 3.855554 2.721113 0.000000 3.637823 5.150866 7.468147 5.650124 6.941115 8.219472 8.839785 2.760541 4.936930 5.684840 2.181167 3.855313 7.042915 1.097430 3.443070 2.177342 3.921092 9.148141 3.440336 3.670494 2.428714 3.359001 0.000000 3.220040 5.075753 4.770051 2.804791 3.758218 6.443822 5.946163 2.747569 3.225371 4.459845 2.179053 4.414021 5.176817 3.439772 1.096713 3.924567 2.180827 6.759270 3.445152 2.599506 3.790925 5.020388 4.347451 0.000000 5.555212 6.915066 8.882412 7.130970 8.306626 9.681042 10.167701 4.730525 6.612892 7.344992 3.446253 5.806062 8.562837 2.178132 3.923200 1.095334 3.440977 10.520099 2.179025 5.495999 4.761007 5.402481 2.504802 5.019876 0.000000 5.291777 6.859745 6.774540 5.177675 5.912945 8.227981 7.785704 4.723682 5.456293 6.444517 3.444048 6.191544 7.108606 3.918934 2.174758 3.440267 1.095253 8.525826 2.179823 4.848143 5.581146 6.565810 5.016326 2.508986 4.346646 0.000000 6.748272 5.570932 3.179039 5.489508 4.484130 2.180841 2.135036 8.054629 5.486485 4.605621 8.716516 6.722535 3.196533 9.821074 8.488079 10.621401 9.399507 1.087162 10.428603 8.005759 8.777352 7.705310 10.200728 7.785017 11.530616 9.461833 0.000000 6.187427 7.622842 8.602206 6.952706 7.901856 9.686068 9.729303 5.456096 6.816855 7.654337 3.931378 6.743708 8.591834 3.440750 3.442211 2.179039 2.180830 10.256942 1.095435 5.939581 5.945074 6.717817 4.345002 4.350147 2.510697 2.511870 11.212498 0.000000 0.9334721 0.2073664 0.1890552 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= 199 200 200 200 200 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 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= 8778 NPrTT= 46179 LenC2= 7735 LenP2D= 25792. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.05D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 199 199 199 200 200 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -844.490581585725 -843.930745502838 0.559836082887 -844.426525966892 -0.495780464054 -844.677943063032 -0.251417096140 -844.715247968279 -0.037304905247 -844.734409794772 -0.019161826493 -844.737984141549 -0.003574346777 -844.738374723232 -0.000390581683 -844.738477873912 -0.000103150680 -844.738481519706 -0.000003645794 -844.738501119185 -0.000019599479 -844.738500341755 0.000000777430 -844.738501596838 -0.000001255083 -844.738501614693 -0.000000017855 -844.738501672623 -0.000000057930 -844.738501677899 -0.000000005276 -844.738501678168 -0.000000000270 -844.738501678186 -0.000000000018 -844.738501678200 -0.000000000014 -844.738501678 19 8.413166872521e+02 -4.561637458338e+03 1.577319422538e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953170. IVT= 150894 IEndB= 150894 NGot= 939524096 MDV= 703135487 LenX= 703135487 LenY= 703091782 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.33803342e+00 6.11449201e-01 -3.64398409e-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 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.007144517 0.002760391 -0.001611750 -0.005218716 0.012206452 0.004874355 -0.004041921 0.047099838 0.022398759 -0.077638553 0.050802566 -0.010456246 0.061718179 -0.067234933 -0.005608501 0.012518564 0.001021775 0.006575865 0.012642791 -0.022873119 -0.005896324 -0.002398763 -0.000315084 -0.015282251 0.024021647 -0.003884447 0.008528429 -0.010233915 -0.004488404 -0.006963062 0.002162439 0.004531071 -0.008641267 0.012940133 -0.016043483 -0.004247973 0.000400261 -0.012217101 -0.006142321 -0.001125506 0.003947472 -0.000879609 0.005501585 -0.005883754 -0.001680221 -0.008666023 0.006368357 0.004804731 0.001951477 -0.010579143 0.003229415 -0.024982990 0.017636207 -0.002671063 -0.007599151 -0.003903621 0.006870738 0.002737068 0.006387401 0.009283083 0.003635092 -0.004259446 0.005561754 -0.002046530 0.001570190 -0.000304818 -0.000146927 0.005467742 -0.002599857 0.002489639 -0.001373665 -0.002134212 -0.003242426 0.002095249 0.001488836 0.000157724 -0.003512214 0.000956719 0.000174336 -0.003756451 -0.001885366 -0.002854030 -0.001569845 0.002432156 0.077638553 0.017089852 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -844.753852010448 -844.753926159764 -0.000074149316 -844.753917306161 0.000008853603 -844.753928147982 -0.000010841821 -844.753928367028 -0.000000219046 -844.753928511250 -0.000000144222 -844.753928516490 -0.000000005240 -844.753928516861 -0.000000000371 -844.753928516887 -0.000000000025 -844.753928516865 0.000000000022 -844.753928517 10 8.409964700174e+02 -4.550228163851e+03 1.571812229026e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953170. IVT= 150894 IEndB= 150894 NGot= 939524096 MDV= 703135487 LenX= 703135487 LenY= 703091782 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.134284 -14.113316 -14.104199 -14.082279 -14.054168 -14.033577 -14.021783 -10.009513 -10.008884 -10.002390 -9.986616 -9.981078 -9.972422 -9.941776 -9.930429 -9.927485 -9.926501 -9.925682 -9.924970 -1.047535 -0.992502 -0.970863 -0.866737 -0.857682 -0.801700 -0.794048 -0.771400 -0.729910 -0.695759 -0.668780 -0.660665 -0.644500 -0.599492 -0.571177 -0.565713 -0.563892 -0.534307 -0.518366 -0.489216 -0.482630 -0.469948 -0.457916 -0.443617 -0.435469 -0.430371 -0.420448 -0.406002 -0.395066 -0.390828 -0.381101 -0.376772 -0.344411 -0.333997 -0.332251 -0.320132 -0.307951 -0.298833 -0.294811 -0.268754 -0.258258 -0.248071 -0.247150 -0.245283 -0.239058 -0.234809 -0.128096 -0.079823 -0.064973 -0.059898 -0.046342 -0.021503 0.042393 0.056389 0.059252 0.062390 0.067765 0.076177 0.088683 0.093921 0.101787 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.15925 0.83091 0.83624 0.69610 0.99650 1.00105 1.07588 0.12102 0.09756 0.30865 1.15989 0.83016 0.89737 0.78774 0.93570 1.00345 0.94751 0.02024 0.17831 0.26618 1.15948 0.83065 0.85637 0.74123 0.96173 0.98277 1.04473 0.16958 0.25266 0.33605 1.15992 0.83003 0.90639 0.76692 0.98129 0.93905 0.94836 0.14279 0.10528 0.28379 1.16047 0.82947 0.95178 0.87591 0.80653 1.03242 0.86296 0.04073 0.22768 0.20702 1.15988 0.83017 0.89904 0.76814 0.90190 1.04604 0.94635 0.01935 0.21494 0.28561 1.16015 0.82993 0.91955 0.83675 0.79649 1.07272 0.93001 -0.00080 0.22741 0.21799 1.17428 0.81416 0.72980 0.75044 0.79309 0.96731 0.89428 0.07847 0.23875 0.14052 1.17422 0.81412 0.76433 0.28633 0.85859 0.86898 0.88558 0.02763 0.01995 0.17875 1.17427 0.81394 0.76097 0.41202 0.90901 0.86362 0.84683 0.00087 0.08270 0.17621 1.17439 0.81405 0.75582 0.36983 0.86461 0.90509 0.81749 -0.06495 -0.20575 0.07274 1.17443 0.81415 0.78508 0.43726 0.89786 0.86831 0.79583 0.11881 0.12866 0.16934 1.17439 0.81392 0.77992 0.28831 0.92564 0.80319 0.83526 -0.02962 -0.01495 0.14365 1.17440 0.81406 0.75295 0.55357 0.87204 0.91693 0.82082 0.10057 0.20930 0.19140 1.17439 0.81404 0.75374 0.56477 0.89003 0.90378 0.81779 0.18026 0.08791 0.16977 1.17442 0.81416 0.75680 0.52111 0.88307 0.90763 0.81263 0.15958 0.03110 0.16043 1.17442 0.81414 0.75677 0.52667 0.86365 0.92834 0.81074 0.03676 0.15594 0.15916 1.17447 0.81411 0.79422 0.46059 0.94183 0.80926 0.81162 0.14700 0.14560 0.19203 1.17443 0.81417 0.75736 0.53466 0.87824 0.90127 0.81954 0.12831 0.01875 0.20232 0.50712 0.22864 0.51187 0.25199 0.51012 0.21364 0.51599 0.25606 0.51234 0.22190 0.51535 0.25243 0.51502 0.24972 0.50994 0.21586 0.51511 0.24888 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 N N N N N N C C C C C C C C C C C C H H H H H H H H H -0.123151 -0.026544 -0.335252 -0.063825 0.005045 -0.071418 0.009793 -0.581098 0.121523 -0.040442 0.496686 -0.189751 0.280294 -0.406057 -0.356486 -0.220933 -0.226575 -0.290757 -0.229048 0.264242 0.236140 0.276236 0.227944 0.265757 0.232221 0.235254 0.274191 0.236011 0.00000 -2.38449509e+00 6.37298240e-01 -3.65781328e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.0608 1.6199 -0.9297 6.3420 -103.9924 -113.7498 -110.4887 -5.2008 -2.9295 -12.2184 5.4179 -4.3395 -1.0784 -5.2008 -2.9295 -12.2184 -31.5168 8.7037 -5.7192 -66.1799 1.7508 38.7456 -9.0808 -2.9068 1.5035 -9.5113 -5567.0212 -1134.4913 -523.0361 -46.4506 -93.8861 58.9246 -44.9179 20.7357 -10.3245 -1270.5206 -1082.6675 -287.1681 -122.2658 -12.3828 9.5873 0 -844.7539285 6.535E-9 1.91E-4 4.0280481,-3.2263033,-0.8017448,-3.8666551,-2.1779971,-9.0841051 C01 [X(C12H9N7)] -2.3844951 0.6372982 -0.3657813 @ 0.000309153 -0.000077838 0.000022916 0.000130819 -0.000318156 -0.000183314 0.000277051 -0.000119987 0.000197275 0.000837471 -0.000509375 0.000132423 -0.000679948 0.000650973 0.000024788 0.000027254 0.000232118 -0.000079793 0.000059722 0.000054999 -0.000227500 0.000042875 0.000008397 0.000011724 -0.000180414 0.000309511 0.000066895 0.000147210 0.000071208 0.000165699 0.000031050 0.000031515 -0.000102897 -0.000269584 0.000054302 -0.000049434 -0.000242519 -0.000147313 -0.000153106 0.000010706 0.000097987 -0.000026858 0.000134261 -0.000015011 -0.000068718 -0.000093135 0.000095546 0.000003623 0.000004799 -0.000125298 0.000031997 -0.000329105 -0.000234763 0.000093357 -0.000071319 -0.000060090 0.000096031 -0.000036398 0.000085869 0.000050201 -0.000000937 -0.000096238 0.000041430 -0.000056724 0.000028551 -0.000022772 -0.000009807 0.000087110 -0.000027200 0.000037629 -0.000047660 -0.000012886 -0.000045058 0.000047907 0.000013200 0.000014828 -0.000055517 0.000010362 -0.000008441 -0.000025998 -0.000040139 -0.000041438 -0.000022749 0.000032694 242.17529999999988 AuxInfo=1/0/N:19,16,17,14,15,8,18,12,11,10,13,9,6,2,7,4,5,1,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.2,16.2,17.2/rA:28NN2NN2N2N2N2CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3s4;;s3;s1;s1s4;s2s9;s8;s1s2;s3s6s10;s11;s11;s14;s15;s6s7;s16s17;s8;s8;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000259777 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H9N7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 242.17529999999988 0 1 AuxInfo=1/0/N:19,16,17,14,15,8,18,12,11,10,13,9,6,2,7,4,5,1,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.2,16.2,17.2/rA:28NN2NN2N2N2N2CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3s4;;s3;s1;s1s4;s2s9;s8;s1s2;s3s6s10;s11;s11;s14;s15;s6s7;s16s17;s8;s8;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24529.inp" -scrdir="/scratch/" chk=000259777-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 000259777 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 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000833 0.000194 0.060354 0.021984 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.956151e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1292.6655217562 208 492 208 65 65 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 0 242.17529999999988 AuxInfo=1/0/N:19,16,17,14,15,8,18,12,11,10,13,9,6,2,7,4,5,1,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.2,16.2,17.2/rA:28NN2NN2N2N2N2CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3s4;;s3;s1;s1s4;s2s9;s8;s1s2;s3s6s10;s11;s11;s14;s15;s6s7;s16s17;s8;s8;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.302501 0.000000 3.979442 3.767839 0.000000 2.466632 3.660339 2.314316 0.000000 3.653647 4.269139 1.415270 1.334358 0.000000 4.832698 3.404709 2.273834 4.197208 3.655012 0.000000 5.362905 4.897819 1.391195 3.603282 2.436713 2.350375 0.000000 1.488058 3.740803 5.084076 3.068034 4.398895 6.244311 6.469844 0.000000 1.398384 2.323957 2.591011 1.375043 2.334252 3.743748 3.979943 2.568326 0.000000 2.253867 1.393147 2.393601 2.529404 2.917074 2.590968 3.602354 3.703703 1.430098 0.000000 2.513128 4.512607 5.776282 3.785055 5.043879 6.956341 7.119756 1.524735 3.431328 4.506045 0.000000 1.391772 1.356372 4.445625 3.561942 4.533064 4.610496 5.737039 2.593263 2.226193 2.164884 3.403116 0.000000 3.568939 2.595046 1.446121 2.896443 2.590225 1.351364 2.321341 4.935613 2.403379 1.422162 5.678401 3.578324 0.000000 3.482570 5.162292 7.016996 5.144504 6.398134 7.948870 8.361759 2.553820 4.605034 5.473872 1.416015 3.955555 6.739555 0.000000 3.247183 5.123969 5.539810 3.599048 4.668923 6.969585 6.773285 2.550280 3.657040 4.796393 1.418321 4.275503 5.711984 2.447372 0.000000 4.699797 6.219514 7.894471 6.096667 7.260575 8.831116 9.176369 3.854298 5.670124 6.495805 2.455281 5.127897 7.670737 1.413482 2.827878 0.000000 4.524738 6.184332 6.613015 4.860613 5.791699 7.957818 7.753549 3.848947 4.927863 5.932657 2.453092 5.375225 6.782315 2.823690 1.411572 2.447454 0.000000 5.676018 4.631529 2.135059 4.428855 3.495502 1.391727 1.367584 6.969405 4.401214 3.572458 7.647483 5.717406 2.151321 8.767821 7.451921 9.599366 8.411398 0.000000 5.125418 6.669578 7.718275 5.979797 7.001868 8.834930 8.905299 4.360664 5.804842 6.694403 2.835944 5.738037 7.689574 2.447685 2.449935 1.413279 1.414901 9.438335 0.000000 2.083229 4.349368 4.904164 2.687930 3.985906 6.384846 6.244188 1.103651 2.669751 4.002971 2.177218 3.383698 5.041778 3.370705 2.757690 4.561913 4.127015 6.923507 4.864532 0.000000 2.099483 4.053647 5.911895 4.002658 5.315447 6.874217 7.297547 1.103813 3.360995 4.302657 2.179639 2.769821 5.617795 2.667410 3.450925 4.071603 4.620438 7.702615 4.869517 1.789986 0.000000 2.175680 2.161746 5.531471 4.556158 5.594038 5.555340 6.811631 2.906559 3.266822 3.219665 3.566143 1.087871 4.612645 3.727992 4.665418 4.899957 5.642972 6.729153 5.743640 3.855555 2.721113 0.000000 3.637823 5.150867 7.468146 5.650124 6.941115 8.219473 8.839785 2.760542 4.936930 5.684840 2.181167 3.855314 7.042916 1.097430 3.443070 2.177342 3.921092 9.148141 3.440336 3.670495 2.428713 3.359001 0.000000 3.220041 5.075754 4.770051 2.804792 3.758218 6.443822 5.946163 2.747569 3.225372 4.459846 2.179054 4.414021 5.176818 3.439773 1.096712 3.924567 2.180827 6.759270 3.445153 2.599506 3.790925 5.020389 4.347451 0.000000 5.555212 6.915065 8.882411 7.130970 8.306625 9.681042 10.167701 4.730525 6.612891 7.344991 3.446253 5.806061 8.562837 2.178132 3.923200 1.095333 3.440977 10.520098 2.179025 5.495999 4.761006 5.402481 2.504801 5.019876 0.000000 5.291778 6.859745 6.774540 5.177675 5.912945 8.227981 7.785704 4.723682 5.456293 6.444517 3.444049 6.191544 7.108606 3.918934 2.174758 3.440268 1.095254 8.525826 2.179823 4.848144 5.581146 6.565810 5.016327 2.508986 4.346646 0.000000 6.748271 5.570931 3.179039 5.489507 4.484130 2.180840 2.135036 8.054628 5.486485 4.605621 8.716516 6.722535 3.196533 9.821074 8.488079 10.621402 9.399507 1.087162 10.428603 8.005758 8.777352 7.705310 10.200728 7.785017 11.530616 9.461832 0.000000 6.187428 7.622843 8.602206 6.952706 7.901856 9.686068 9.729303 5.456097 6.816855 7.654337 3.931378 6.743708 8.591834 3.440750 3.442211 2.179039 2.180830 10.256942 1.095434 5.939581 5.945074 6.717817 4.345002 4.350147 2.510697 2.511870 11.212498 0.000000 C12H9N7 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 0 242.17529999999988 AuxInfo=1/0/N:19,16,17,14,15,8,18,12,11,10,13,9,6,2,7,4,5,1,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.2,16.2,17.2/rA:28NN2NN2N2N2N2CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3s4;;s3;s1;s1s4;s2s9;s8;s1s2;s3s6s10;s11;s11;s14;s15;s6s7;s16s17;s8;s8;s12;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9334721 0.2073664 0.1890552 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= 8778 NPrTT= 46179 LenC2= 7735 LenP2D= 25792. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.05D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 199 199 199 199 200 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -844.506778979390 -843.870818538428 0.635960440963 -844.410430321648 -0.539611783220 -844.679735349621 -0.269305027973 -844.727414088233 -0.047678738612 -844.748442823643 -0.021028735411 -844.753152943402 -0.004710119758 -844.753803135976 -0.000650192574 -844.753940562263 -0.000137426287 -844.753946253062 -0.000005690799 -844.753916775611 0.000029477451 -844.753916383062 0.000000392549 -844.753917167426 -0.000000784365 -844.753917211263 -0.000000043837 -844.753917257488 -0.000000046225 -844.753917264687 -0.000000007199 -844.753917264869 -0.000000000182 -844.753917264946 -0.000000000077 -844.753917264922 0.000000000025 -844.753917265 19 8.409965183271e+02 -4.550228220414e+03 1.571812263066e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953510. IVT= 151234 IEndB= 151234 NGot= 939524096 MDV= 703135147 LenX= 703135147 LenY= 703091442 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= 21736 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= 939523604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240810814. 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= 21736 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= 1.07D-14 1.15D-09 XBig12= 5.43D+02 1.33D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.07D-14 1.15D-09 XBig12= 2.45D+02 2.89D+00. 84 vectors produced by pass 2 Test12= 1.07D-14 1.15D-09 XBig12= 1.35D+00 9.86D-02. 84 vectors produced by pass 3 Test12= 1.07D-14 1.15D-09 XBig12= 1.99D-03 5.40D-03. 75 vectors produced by pass 4 Test12= 1.07D-14 1.15D-09 XBig12= 4.93D-07 5.27D-05. 15 vectors produced by pass 5 Test12= 1.07D-14 1.15D-09 XBig12= 4.37D-11 6.35D-07. 3 vectors produced by pass 6 Test12= 1.07D-14 1.15D-09 XBig12= 7.99D-15 7.34D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 429 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 248.251 27.688 165.914 4.944 -4.373 108.949 457.604 85.946 410.907 24.920 -45.256 227.523 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1839.800S 2018-02-20T17:04:56.000+01:00 -14.13428 -14.11332 -14.10420 -14.08228 -14.05417 -14.03358 -14.02179 -10.00952 -10.00889 -10.00239 -9.98662 -9.98108 -9.97242 -9.94177 -9.93042 -9.92748 -9.92650 -9.92568 -9.92496 -1.04753 -0.99250 -0.97086 -0.86674 -0.85768 -0.80170 -0.79405 -0.77140 -0.72991 -0.69576 -0.66878 -0.66067 -0.64450 -0.59949 -0.57118 -0.56571 -0.56389 -0.53431 -0.51837 -0.48921 -0.48263 -0.46995 -0.45792 -0.44362 -0.43547 -0.43037 -0.42045 -0.40600 -0.39507 -0.39083 -0.38110 -0.37677 -0.34441 -0.33400 -0.33225 -0.32013 -0.30795 -0.29883 -0.29481 -0.26875 -0.25826 -0.24807 -0.24715 -0.24528 -0.23906 -0.23481 -0.12810 -0.07982 -0.06497 -0.05989 -0.04634 -0.02150 0.04239 0.05639 0.05925 0.06239 0.06777 0.07618 0.08868 0.09391 0.10178 0.11381 0.11551 0.12269 0.12540 0.12702 0.13461 0.14934 0.15387 0.16947 0.17700 0.19224 0.19660 0.20159 0.20344 0.22617 0.22794 0.23951 0.23993 0.25375 0.25670 0.25838 0.27013 0.27545 0.28204 0.28403 0.29165 0.29595 0.31245 0.31489 0.32508 0.32554 0.33054 0.34403 0.35297 0.35545 0.35755 0.36978 0.37525 0.37892 0.38519 0.39414 0.40316 0.40836 0.41046 0.42051 0.42263 0.43635 0.44006 0.45296 0.45846 0.46942 0.47165 0.47852 0.48090 0.49720 0.50683 0.52801 0.53607 0.54233 0.56540 0.57742 0.58947 0.59152 0.60618 0.61335 0.62268 0.62627 0.63801 0.64383 0.65852 0.67193 0.68426 0.70130 0.72119 0.74407 0.75915 0.78597 0.80387 0.84694 0.85257 0.86554 0.87704 0.88397 0.90131 0.93082 0.95555 0.97260 0.97931 0.98435 1.00075 1.02027 1.06884 1.08624 1.09340 1.11803 1.14018 1.16382 1.17974 1.22594 1.25184 1.28474 1.32181 1.33158 1.35372 1.42856 1.43431 1.47433 1.49452 1.56998 22.27287 22.32491 22.43879 22.45475 22.50513 22.53380 22.55620 22.58462 22.63081 22.65116 22.68271 22.75584 31.33615 31.39631 31.44800 31.45867 31.49218 31.52517 31.53953 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 N N N N N N C C C C C C C C C C C C H H H H H H H H H -0.123154 -0.026555 -0.335240 -0.063780 0.005037 -0.071405 0.009790 -0.581185 0.121451 -0.040396 0.496757 -0.189701 0.280264 -0.406078 -0.356441 -0.220953 -0.226567 -0.290745 -0.229053 0.264247 0.236163 0.276207 0.227923 0.265754 0.232220 0.235250 0.274188 0.236003 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 N N N N N N N C C C C C C C C C C C C -0.123154 -0.026555 -0.335240 -0.063780 0.005037 -0.071405 0.009790 -0.080775 0.121451 -0.040396 0.496757 0.086507 0.280264 -0.178155 -0.090687 0.011266 0.008683 -0.016556 0.006950 0.00000 2.39663058e+00 5.91713329e-01 3.62763388e-01 2.48251483e+02 2.76875759e+01 1.65914125e+02 4.94446035e+00 -4.37270429e+00 1.08949477e+02 -8.2106 0.0003 0.0004 0.0007 4.6456 7.0637 14.6222 35.7085 39.9484 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 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 12.4229 35.6493 39.9340 99.9691 158.5076 163.2544 195.0497 249.3659 281.6580 310.9448 358.6740 371.0477 403.4810 447.3629 474.7619 505.1775 548.5712 573.8278 589.4632 616.4748 633.6493 644.4055 655.8171 688.4589 694.6634 712.6648 764.4742 771.8321 799.1126 814.7640 836.8645 859.8796 865.7388 882.3145 928.9029 948.4430 982.9439 985.0447 990.5302 1004.7711 1009.4172 1027.4691 1064.8022 1084.9631 1124.5443 1142.4063 1171.5778 1176.1694 1180.6281 1192.2460 1210.9741 1219.0387 1231.9163 1269.4568 1307.5604 1317.3962 1334.9488 1346.8965 1363.8548 1372.9031 1387.0966 1428.2562 1444.0948 1458.2705 1479.0123 1488.5285 1597.4184 1614.5912 1640.6858 3028.4893 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