Gaussian 09 GINC-KIMIK2019 CBGUSER 000213375 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 228.12069999999989 0 1 AuxInfo=1/0/N:16,17,11,10,12,15,9,13,14,6,5,7,8,2,3,4,1/E:(1,2)(15,16)/CRV:8.3,9.3,10.2,14.1,15.1,16.1/rA:33OO1O1O1NN2NNCCCCC3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;s3s4s7;s5;s9;s10;s6s11;s1s2s9;s5s6s7;s1;s15;s15;s9;s10;s10;s11;s11;s12;s12;s5;s15;s16;s16;s16;s17;s17;s17;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21242.inp" -scrdir="/scratch/" chk=000213375.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 000213375 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 16 16 16 16 14 14 14 14 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 15.9949146 15.9949146 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 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 0 0 0 2 2 2 2 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 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 1 2 3 4 5 5 5 6 6 7 7 7 9 9 9 10 10 10 11 11 11 12 12 15 15 15 16 16 16 17 17 17 13 15 13 8 8 9 14 25 12 14 8 14 33 10 13 18 11 19 20 12 21 22 23 24 16 17 26 27 28 29 30 31 32 1.3619 1.4894 1.2078 1.2146 1.2162 1.4905 1.4186 1.0404 1.4671 1.2996 1.3949 1.4653 1.0451 1.5382 1.5349 1.128 1.5335 1.1117 1.11 1.5391 1.1103 1.1087 1.1185 1.1145 1.5174 1.5168 1.113 1.0965 1.0983 1.0985 1.0967 1.1006 1.0968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A59 13 9 9 14 12 8 8 14 3 3 4 5 5 5 10 10 13 9 9 9 11 11 19 10 10 10 12 12 21 6 6 6 11 11 23 1 1 2 5 5 6 1 1 1 16 16 17 15 15 15 27 27 28 15 15 15 30 30 31 1 5 5 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 15 14 25 25 14 14 33 33 4 7 7 10 13 18 13 18 18 11 19 20 19 20 20 12 21 22 21 22 22 11 23 24 23 24 24 2 9 9 6 7 7 16 17 26 17 26 26 27 28 29 28 29 29 30 31 32 31 32 32 118.2111 117.5925 113.5923 116.5673 123.4864 124.39 115.9215 114.8889 128.3459 114.1966 117.4035 114.0674 107.545 107.3966 109.6175 110.0902 107.9128 113.0372 109.5638 109.8441 108.8152 109.9455 105.3424 115.0583 108.3836 109.7889 109.1715 108.3702 105.6564 114.7205 105.0747 110.6916 109.2279 110.4523 106.1858 123.5615 108.5707 127.8661 132.0632 114.879 112.5488 102.1251 107.8545 106.7427 114.4852 112.7186 112.0086 111.2307 111.3588 111.6814 107.9375 107.7263 106.6867 111.4715 111.0921 111.9729 107.2131 107.4752 107.3747 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D79 15 15 13 13 13 14 14 14 25 25 25 9 9 25 25 14 14 14 12 12 14 14 33 33 8 8 33 33 5 5 5 13 13 13 18 18 18 5 5 10 10 18 18 9 9 9 19 19 19 20 20 20 10 10 10 21 21 21 22 22 22 1 1 1 17 17 17 26 26 26 1 1 1 16 16 16 26 26 26 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 13 13 15 15 15 9 9 9 9 9 9 14 14 14 14 12 12 12 14 14 8 8 8 8 14 14 14 14 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 2 9 16 17 26 10 13 18 10 13 18 6 7 6 7 11 23 24 5 7 3 4 3 4 5 6 5 6 11 19 20 11 19 20 11 19 20 1 2 1 2 1 2 12 21 22 12 21 22 12 21 22 6 23 24 6 23 24 6 23 24 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 -0.8391 179.6064 160.9412 -78.0903 42.4428 37.198 158.9912 -85.0901 -103.9634 17.8298 133.7485 23.0333 -165.9108 163.0504 -25.8937 -61.4938 178.541 64.3157 -2.1739 -173.3894 165.4607 -16.9869 11.3392 -171.1085 51.5725 -135.6069 -154.0693 18.7513 -83.2916 155.1709 39.9079 156.0649 34.5274 -80.7357 37.5073 -84.0302 160.7067 161.9992 -17.5306 -73.4768 106.9935 46.4211 -133.1087 33.4328 155.9393 -89.1121 155.3913 -82.1021 32.8465 -89.7106 32.796 147.7446 45.6307 163.2637 -80.3029 -76.452 41.181 157.6143 168.9335 -73.4336 42.9998 179.7992 -59.7568 59.404 63.5403 -176.0157 -56.8548 -66.0348 54.4091 173.57 -173.0784 67.4136 -52.6365 -60.1752 -179.6831 60.2668 69.7512 -49.7567 -169.8068 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 181 198 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 33 33 33 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= 9045 NPrTT= 46158 LenC2= 8038 LenP2D= 26092. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.87D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00169 0.00237 0.00336 0.00505 0.00526 0.00534 0.00718 0.00874 0.01087 0.01332 0.01676 0.01924 0.02125 0.02915 0.03290 0.03705 0.03857 0.04051 0.04562 0.04762 0.04834 0.05137 0.05362 0.05626 0.05657 0.05802 0.05834 0.05900 0.06257 0.06569 0.07800 0.07906 0.08382 0.08450 0.10989 0.11416 0.11798 0.13134 0.13854 0.14715 0.15312 0.15914 0.16001 0.16005 0.16011 0.16032 0.16126 0.17018 0.17124 0.19215 0.19924 0.20775 0.23376 0.24259 0.24508 0.25017 0.25107 0.25262 0.26468 0.27744 0.28531 0.28639 0.29188 0.30628 0.30795 0.31003 0.31504 0.31875 0.32138 0.32301 0.32482 0.32557 0.32610 0.32755 0.33600 0.33661 0.33865 0.33902 0.34054 0.34069 0.34156 0.34848 0.38600 0.40174 0.41024 0.41903 0.44800 0.53768 0.60350 0.65001 0.71241 0.97618 1.00715 RFO step: Lambda=-1.26266050D-07. 1 2 3 0.00147540 0.00000204 0.00000000 0.00000488 0.00000471 0.00000471 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 A59 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 D79 2.61190 2.86944 2.36878 2.43632 2.45004 2.79353 2.60934 1.95383 2.79649 2.47667 2.64434 2.72600 1.93732 2.94219 2.90577 2.09627 2.94012 2.08524 2.08977 2.92860 2.09002 2.09367 2.08602 2.10253 2.88881 2.89873 2.08987 2.08789 2.08471 2.08648 2.08861 2.08376 2.08705 2.04314 2.14481 2.03373 2.06085 2.08361 2.28227 1.99405 2.00460 2.19383 2.01626 2.07289 1.96282 1.86100 1.94024 1.95390 1.89902 1.84348 1.97831 1.89712 1.87610 1.90992 1.92575 1.87343 1.98333 1.89123 1.92130 1.91404 1.88336 1.86722 2.00225 1.87247 1.91819 1.90065 1.90557 1.85911 2.17701 1.93022 2.17553 2.30325 2.04381 1.93578 1.83381 1.89650 1.85820 1.99677 1.94835 1.92228 1.91444 1.93746 1.93416 1.89131 1.89091 1.89440 1.91396 1.93643 1.93194 1.88512 1.88936 1.90583 -0.01781 -3.12937 2.71764 -1.42123 0.64882 0.60881 2.75671 -1.52549 -2.21262 -0.06472 1.93626 0.32736 -2.84555 -3.13908 -0.02880 -1.21405 2.95535 0.94076 0.12353 -2.98822 3.06428 -0.09761 0.00000 3.12129 0.11592 -3.05060 -3.10337 0.01330 -1.38943 2.76600 0.74344 2.79884 0.67109 -1.35147 0.76800 -1.35975 2.90087 3.08066 -0.03093 -1.04906 2.12253 1.01510 -2.09649 0.57788 2.71000 -1.53672 2.69848 -1.45259 0.58388 -1.52713 0.60500 2.64146 0.86153 2.95979 -1.30001 -1.25791 0.84035 2.86374 2.99723 -1.18770 0.83569 -3.11354 -1.02391 1.08259 1.09128 -3.10228 -0.99578 -1.10645 0.98318 3.08968 -3.11698 1.08522 -1.03355 -1.07428 3.12793 1.00916 1.13700 -0.94399 -3.06275 0.00006 0.00000 0.00001 -0.00008 -0.00008 -0.00006 -0.00002 -0.00001 0.00001 0.00002 -0.00010 -0.00003 -0.00004 0.00004 -0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00006 0.00003 0.00003 0.00000 0.00005 -0.00004 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00006 0.00005 -0.00002 0.00004 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00004 -0.00007 -0.00007 -0.00003 -0.00002 0.00005 0.00000 0.00013 0.00011 0.00003 0.00009 -0.00003 -0.00002 0.00003 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00005 0.00003 0.00003 0.00000 0.00006 -0.00019 0.00005 -0.00011 0.00007 0.00000 -0.00008 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0.00012 0.00013 0.00025 -0.00007 -0.00007 -0.00008 -0.00002 -0.00002 0.00011 -0.00012 0.00003 -0.00006 0.00007 -0.00005 0.00007 -0.00016 0.00008 0.00019 -0.00028 0.00007 -0.00008 0.00025 -0.00004 -0.00006 -0.00006 0.00001 -0.00003 -0.00004 0.00008 -0.00001 0.00001 -0.00002 -0.00007 0.00002 0.00005 -0.00004 0.00000 0.00005 -0.00083 -0.00055 0.00104 0.00106 0.00117 0.00206 0.00156 0.00212 0.00094 0.00044 0.00101 -0.00153 -0.00240 -0.00035 -0.00122 0.00099 0.00108 0.00119 -0.00049 0.00034 -0.00168 -0.00163 0.00077 0.00082 0.00342 0.00274 0.00098 0.00029 -0.00010 -0.00002 -0.00006 0.00000 0.00008 0.00004 -0.00002 0.00005 0.00002 -0.00085 -0.00057 -0.00117 -0.00089 -0.00132 -0.00105 -0.00131 -0.00131 -0.00141 -0.00140 -0.00139 -0.00150 -0.00119 -0.00118 -0.00129 0.00054 0.00042 0.00037 0.00052 0.00040 0.00035 0.00060 0.00048 0.00043 0.00102 0.00097 0.00097 0.00080 0.00075 0.00075 0.00090 0.00084 0.00085 -0.00002 0.00006 -0.00004 0.00001 0.00010 -0.00001 -0.00012 -0.00003 -0.00014 2.61197 2.86940 2.36876 2.43620 2.44986 2.79328 2.60925 1.95380 2.79652 2.47663 2.64433 2.72606 1.93725 2.94249 2.90569 2.09622 2.94021 2.08527 2.08974 2.92861 2.09004 2.09365 2.08604 2.10253 2.88884 2.89879 2.08989 2.08788 2.08471 2.08648 2.08860 2.08373 2.08706 2.04318 2.14483 2.03403 2.06084 2.08389 2.28199 1.99421 2.00456 2.19391 2.01641 2.07267 1.96265 1.86127 1.94042 1.95343 1.89897 1.84375 1.97833 1.89707 1.87593 1.90988 1.92586 1.87356 1.98358 1.89116 1.92123 1.91396 1.88334 1.86720 2.00236 1.87234 1.91822 1.90059 1.90564 1.85906 2.17708 1.93007 2.17561 2.30344 2.04353 1.93585 1.83373 1.89675 1.85816 1.99670 1.94828 1.92228 1.91442 1.93742 1.93425 1.89130 1.89092 1.89438 1.91388 1.93645 1.93199 1.88507 1.88936 1.90588 -0.01864 -3.12993 2.71868 -1.42017 0.64999 0.61087 2.75827 -1.52337 -2.21167 -0.06428 1.93727 0.32582 -2.84795 -3.13943 -0.03002 -1.21306 2.95643 0.94195 0.12304 -2.98788 3.06260 -0.09924 0.00077 3.12211 0.11934 -3.04786 -3.10239 0.01359 -1.38953 2.76598 0.74338 2.79885 0.67117 -1.35143 0.76798 -1.35970 2.90089 3.07981 -0.03151 -1.05023 2.12163 1.01378 -2.09754 0.57656 2.70869 -1.53813 2.69708 -1.45398 0.58238 -1.52832 0.60381 2.64017 0.86207 2.96021 -1.29964 -1.25739 0.84075 2.86408 2.99783 -1.18722 0.83612 -3.11252 -1.02294 1.08356 1.09208 -3.10153 -0.99502 -1.10555 0.98402 3.09053 -3.11701 1.08528 -1.03359 -1.07427 3.12802 1.00915 1.13687 -0.94402 -3.06290 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000020 0.008967 0.001476 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.802683e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 3 4 5 5 5 6 6 7 7 7 9 9 9 10 10 10 11 11 11 12 12 15 15 15 16 16 16 17 17 17 13 15 13 8 8 9 14 25 12 14 8 14 33 10 13 18 11 19 20 12 21 22 23 24 16 17 26 27 28 29 30 31 32 1.3822 1.5184 1.2535 1.2892 1.2965 1.4783 1.3808 1.0339 1.4798 1.3106 1.3993 1.4425 1.0252 1.5569 1.5377 1.1093 1.5558 1.1035 1.1059 1.5497 1.106 1.1079 1.1039 1.1126 1.5287 1.5339 1.1059 1.1049 1.1032 1.1041 1.1052 1.1027 1.1044 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A59 13 9 9 14 12 8 8 14 3 3 4 5 5 5 10 10 13 9 9 9 11 11 19 10 10 10 12 12 21 6 6 6 11 11 23 1 1 2 5 5 6 1 1 1 16 16 17 15 15 15 27 27 28 15 15 15 30 30 31 1 5 5 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 15 14 25 25 14 14 33 33 4 7 7 10 13 18 13 18 18 11 19 20 19 20 20 12 21 22 21 22 22 11 23 24 23 24 24 2 9 9 6 7 7 16 17 26 17 26 26 27 28 29 28 29 29 30 31 32 31 32 32 117.0633 122.8883 116.5241 118.0782 119.382 130.7642 114.2504 114.8551 125.6974 115.5231 118.7679 112.4615 106.6272 111.1674 111.9501 108.8061 105.6237 113.3487 108.6971 107.4927 109.4304 110.3371 107.3395 113.6366 108.3594 110.0825 109.6665 107.9085 106.9837 114.7203 107.2845 109.9042 108.8992 109.1812 106.519 124.7333 110.5936 124.6489 131.9665 117.1014 110.9122 105.0694 108.6612 106.4671 114.4062 111.6321 110.1384 109.6895 111.0081 110.8194 108.364 108.3411 108.5409 109.6616 110.9492 110.692 108.0093 108.2522 109.1959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D78 15 15 13 13 13 14 14 14 25 25 25 9 9 25 25 14 14 14 12 12 14 14 33 33 8 8 33 33 5 5 5 13 13 13 18 18 18 5 5 10 10 18 18 9 9 9 19 19 19 20 20 20 10 10 10 21 21 21 22 22 22 1 1 1 17 17 17 26 26 26 1 1 1 16 16 16 26 26 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 13 13 15 15 15 9 9 9 9 9 9 14 14 14 14 12 12 12 14 14 8 8 8 8 14 14 14 14 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 2 9 16 17 26 10 13 18 10 13 18 6 7 6 7 11 23 24 5 7 3 4 3 4 5 6 5 6 11 19 20 11 19 20 11 19 20 1 2 1 2 1 2 12 21 22 12 21 22 12 21 22 6 23 24 6 23 24 6 23 24 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 -1.0203 -179.2998 155.7091 -81.4303 37.1744 34.8825 157.9479 -87.4041 -126.7737 -3.7083 110.9397 18.7561 -163.0381 -179.8559 -1.65 -69.5598 169.329 53.9017 7.0777 -171.2125 175.5704 -5.5929 0.0002 178.8369 6.6415 -174.7865 -177.8097 0.7623 -79.6084 158.48 42.596 160.362 38.4504 -77.4336 44.0034 -77.9082 166.2078 176.5089 -1.7723 -60.1069 121.6118 58.1612 -120.1201 33.11 155.2715 -88.0476 154.6114 -83.227 33.4538 -87.4979 34.6637 151.3446 49.3621 169.5836 -74.4848 -72.073 48.1485 164.0801 171.7285 -68.05 47.8816 -178.3925 -58.6657 62.0278 62.5259 -177.7473 -57.0538 -63.3949 56.3319 177.0254 -178.5899 62.1785 -59.2178 -61.5514 179.217 57.8207 65.145 -54.0866 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.12069999999989 AuxInfo=1/0/N:16,17,11,10,12,15,9,13,14,6,5,7,8,2,3,4,1/E:(1,2)(15,16)/CRV:8.3,9.3,10.2,14.1,15.1,16.1/rA:33OO1O1O1NN2NNCCCCC3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;s3s4s7;s5;s9;s10;s6s11;s1s2s9;s5s6s7;s1;s15;s15;s9;s10;s10;s11;s11;s12;s12;s5;s15;s16;s16;s16;s17;s17;s17;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.265479 0.000000 7.582334 5.947962 0.000000 5.641664 3.862182 2.188020 0.000000 3.608744 2.788104 4.220037 2.790053 0.000000 5.353960 5.114681 4.353566 3.945767 2.484294 0.000000 6.011372 4.864340 2.193137 2.233019 2.430778 2.301424 0.000000 6.371938 4.802875 1.214633 1.216194 3.043391 3.508673 1.394871 0.000000 2.354218 2.467916 5.591576 3.961367 1.490516 3.034546 3.787702 4.391421 0.000000 2.979567 3.408135 5.951472 4.404980 2.541211 2.994800 4.236755 4.803418 1.538217 0.000000 4.139805 4.835193 6.387325 5.279422 3.306989 2.531838 4.480682 5.354535 2.561973 1.533453 0.000000 4.920240 5.319498 5.790454 5.111181 3.064528 1.467150 3.708451 4.869778 2.902174 2.592249 1.539150 0.000000 1.361936 1.207797 6.252334 4.293970 2.440685 4.501178 4.792566 5.048078 1.534914 2.511464 3.853984 4.422849 0.000000 4.817651 4.121474 3.561393 2.805656 1.418625 1.299591 1.465309 2.530158 2.488556 2.905209 3.111229 2.438332 3.737878 0.000000 1.489355 2.750817 8.602532 6.540896 4.864977 6.793867 7.236367 7.416962 3.766387 4.336716 5.561905 6.407145 2.447609 6.157548 0.000000 2.338849 4.147440 9.850221 7.868647 5.871515 7.561136 8.297882 8.649608 4.633298 5.132721 6.081806 6.924387 3.608200 7.100635 1.517440 0.000000 2.429878 3.164340 8.825167 6.676004 5.466975 7.284232 7.674039 7.669022 4.391795 4.545882 5.878655 6.955214 3.092017 6.656192 1.516848 2.551742 0.000000 2.504047 3.215760 6.288538 4.861921 2.121162 3.226651 4.301476 5.130550 1.127981 2.197829 2.668579 2.750552 2.166408 2.946547 3.946809 4.476140 4.852154 0.000000 2.571059 3.507750 6.926152 5.222494 3.446576 4.083382 5.305656 5.766171 2.178786 1.111667 2.164916 3.491471 2.564504 3.995750 3.759880 4.454034 3.790343 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5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13235 0.85929 0.94755 0.89409 0.98909 1.20260 1.24871 0.13225 0.38844 0.46508 1.13245 0.85921 0.97320 0.83864 1.30622 1.08063 1.02630 0.43180 0.18944 0.35918 1.13260 0.85893 0.98396 0.88950 0.96496 1.22524 1.16611 0.20963 0.37383 0.37806 1.13257 0.85895 0.98068 0.89224 1.01947 1.21662 1.12970 0.22792 0.37478 0.36221 1.15925 0.83104 0.82718 0.75736 0.90918 0.98052 1.18781 0.08552 0.17752 0.47870 1.15964 0.83051 0.87201 0.71454 1.10724 0.91286 0.93354 0.30011 -0.07678 0.30822 1.15930 0.83093 0.83708 0.76531 0.99648 0.94966 1.10992 0.21447 0.13995 0.35849 1.15951 0.83073 0.91547 0.44605 0.98893 0.99508 0.99783 0.07549 0.21187 0.24876 1.17433 0.81400 0.72862 0.62272 0.79019 0.88092 0.93136 0.02273 0.03241 0.13502 1.17426 0.81421 0.72399 0.63284 0.93375 0.86951 0.86885 0.22232 0.08687 0.12404 1.17429 0.81424 0.72639 0.60307 0.88244 0.87868 0.90290 0.11042 0.13246 0.16057 1.17431 0.81424 0.73228 0.64598 0.86115 0.86296 0.91391 0.16706 0.14532 0.17035 1.17452 0.81380 0.80162 0.24222 0.86314 0.88015 0.74068 0.07364 0.09218 0.15630 1.17443 0.81448 0.77926 0.22849 0.81266 0.88541 0.82481 0.07974 -0.00721 0.17495 1.17449 0.81407 0.75389 0.52501 0.71827 0.89022 0.92497 0.00677 0.08749 0.05580 1.17420 0.81429 0.72743 0.68537 0.90405 0.90796 0.92045 0.17533 0.18387 0.20835 1.17419 0.81433 0.72706 0.68003 0.93585 0.93804 0.86386 0.22794 0.23055 0.11629 0.50350 0.25065 0.51008 0.24878 0.50941 0.24946 0.51220 0.26271 0.51268 0.27839 0.51075 0.25884 0.51270 0.27712 0.47199 0.16514 0.51072 0.25504 0.51124 0.27422 0.51122 0.25326 0.51035 0.26264 0.51060 0.26383 0.50946 0.22884 0.51049 0.26610 0.46898 0.17521 5.1996 -3.9591 1.1389 6.6338 -95.4396 -108.6712 -100.2863 7.4317 -4.6763 4.5972 6.0261 -7.2055 1.1794 7.4317 -4.6763 4.5972 42.4847 -48.9176 19.0703 0.7405 -15.6244 27.3088 -18.4447 -9.0316 19.0902 -9.9842 -4747.4439 -1503.9780 -401.7493 277.0616 -172.7741 96.3872 112.3935 -77.2907 81.8382 -1199.0566 -897.3922 -320.1302 73.4482 -61.1106 27.2137 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 0 228.12069999999989 AuxInfo=1/0/N:16,17,11,10,12,15,9,13,14,6,5,7,8,2,3,4,1/E:(1,2)(15,16)/CRV:8.3,9.3,10.2,14.1,15.1,16.1/rA:33OO1O1O1NN2NNCCCCC3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;s3s4s7;s5;s9;s10;s6s11;s1s2s9;s5s6s7;s1;s15;s15;s9;s10;s10;s11;s11;s12;s12;s5;s15;s16;s16;s16;s17;s17;s17;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.335786 0.000000 7.601928 5.777948 0.000000 5.599395 3.576064 2.300816 0.000000 3.650456 2.701217 4.262067 2.744971 0.000000 5.457050 5.078471 4.505553 4.227304 2.458565 0.000000 5.994244 4.686071 2.274845 2.320620 2.408814 2.268971 0.000000 6.334266 4.571397 1.289245 1.296505 2.992993 3.630645 1.399323 0.000000 2.402054 2.475361 5.694931 4.057637 1.478273 3.092361 3.782716 4.428306 0.000000 2.947409 3.568175 6.247610 4.964351 2.523498 3.023290 4.237145 5.086835 1.556939 0.000000 4.224411 4.964257 6.680987 5.802252 3.271288 2.551422 4.475452 5.626353 2.600921 1.555843 0.000000 5.039226 5.299982 5.933113 5.342685 2.975025 1.479836 3.663790 4.961354 2.909805 2.599193 1.549747 0.000000 1.382157 1.253506 6.239186 4.220632 2.418794 4.529519 4.721609 4.970949 1.537666 2.564812 3.932596 4.442705 0.000000 4.859587 4.018115 3.670564 2.967503 1.380804 1.310599 1.442538 2.583616 2.511706 2.940458 3.137059 2.410542 3.714907 0.000000 1.518442 2.805826 8.520392 6.371895 4.892679 6.891679 7.171927 7.290652 3.824259 4.369600 5.705461 6.551215 2.475027 6.176204 0.000000 2.418584 4.208050 9.873320 7.741272 6.002580 7.804335 8.371564 8.614796 4.765251 5.193374 6.297990 7.209904 3.671713 7.247760 1.528690 0.000000 2.479757 3.285317 8.678631 6.629989 5.451211 7.352734 7.502493 7.530507 4.491992 4.681767 6.132151 7.147789 3.170725 6.627334 1.533941 2.574437 0.000000 2.598332 3.131802 6.369377 4.771548 2.144785 3.386225 4.371844 5.110704 1.109297 2.183602 2.718825 2.836753 2.124553 3.035703 4.035466 4.674640 4.993731 0.000000 2.488491 3.749139 7.229840 5.794552 3.426872 4.105512 5.297840 6.053631 2.177879 1.103459 2.186436 3.498748 2.639908 4.020599 3.796488 4.453369 4.027687 2.623046 0.000000 3.519640 3.634426 5.697411 4.573476 2.622998 3.047280 3.880841 4.625536 2.163802 1.105858 2.199885 3.086052 2.926397 2.840932 4.774226 5.795580 4.780040 3.068393 1.779861 0.000000 4.999477 5.693633 6.926299 6.300251 4.019638 2.912988 4.817075 5.990652 3.496809 2.174362 1.105990 2.186002 4.728446 3.658786 6.411834 7.031579 6.619410 3.782594 2.661918 2.371488 0.000000 4.261488 5.444988 7.690298 6.693274 4.028651 3.466935 5.456021 6.599362 3.089368 2.198162 1.107920 2.164520 4.284830 4.065653 5.711291 6.033604 6.271920 2.861791 2.379960 3.071943 1.779480 0.000000 6.042472 6.403277 6.543937 6.247261 4.036589 2.092644 4.338505 5.709432 4.000335 3.529400 2.174505 1.103872 5.527001 3.284438 7.560094 8.126265 8.144220 3.842919 4.329921 3.959101 2.433133 2.536221 0.000000 4.803259 5.123939 6.216200 5.399578 2.926700 2.132818 3.979508 5.172896 2.775369 2.963362 2.184643 1.112613 4.251953 2.692406 6.295472 6.845932 7.112690 2.315087 3.758128 3.677159 3.086518 2.412300 1.776195 0.000000 3.811806 2.211660 3.888721 1.959370 1.033921 3.329913 2.552055 2.607143 2.149275 3.308342 4.254237 3.998304 2.443491 2.078346 4.807150 6.055075 5.305819 2.843959 4.081360 3.243879 4.956441 5.000945 5.044034 3.905354 0.000000 2.116776 2.469831 8.229533 5.983926 4.859513 7.084696 7.076569 7.025872 4.042547 4.904487 6.259641 6.894343 2.571947 6.216690 1.105913 2.192350 2.178101 4.238688 4.536090 5.260835 7.038023 6.349356 7.947870 6.547511 4.574513 0.000000 3.398770 4.879679 10.641053 8.449404 6.933748 8.838205 9.272941 9.406506 5.770809 6.224019 7.378336 8.294931 4.553954 8.216244 2.166966 1.104864 2.849155 5.722047 5.471100 6.749854 8.083817 7.127599 9.223514 7.927337 6.879841 2.551651 0.000000 2.649056 4.397325 9.918831 7.792564 5.938883 7.701378 8.344248 8.642516 4.721448 5.336523 6.281479 7.026698 3.795633 7.181469 2.182446 1.103183 3.525644 4.388873 4.713792 6.082684 7.130389 5.925312 7.912907 6.506967 6.037389 2.526102 1.790461 0.000000 2.675591 4.786797 10.262280 8.238459 6.285128 7.819595 8.626200 9.002046 4.922301 5.025531 6.011450 7.094191 4.048054 7.419639 2.180776 1.104119 2.824190 4.833803 4.124807 5.653984 6.641862 5.641365 7.929979 6.825372 6.484251 3.108746 1.790962 1.791850 0.000000 3.444811 4.086234 9.506730 7.412565 6.449041 8.429530 8.471649 8.392871 5.541567 5.786708 7.230548 8.240053 4.149184 7.657743 2.171500 2.842454 1.105246 5.998136 5.113960 5.865748 7.711577 7.335521 9.240365 8.169534 6.211749 2.545837 2.671490 3.852156 3.188902 0.000000 2.752246 2.763246 7.808865 5.808117 4.968878 6.925041 6.814151 6.720255 4.257483 4.484983 6.018383 6.936345 2.941903 6.096656 2.185953 3.523924 1.102678 4.959395 4.036201 4.360964 6.451494 6.350672 7.962951 6.989318 4.701555 2.493075 3.849306 4.353518 3.831500 1.786354 0.000000 2.724703 3.973611 9.081871 7.170677 5.737719 7.346440 7.754770 7.936195 4.641197 4.470901 5.821841 7.017452 3.580256 6.789219 2.184018 2.829438 1.104421 5.138907 3.639461 4.570348 6.182390 5.889923 7.936526 7.086769 5.764568 3.097918 3.208974 3.829869 2.630308 1.790513 1.799023 0.000000 6.870688 5.685936 2.386879 3.203797 3.305133 2.359684 1.025183 2.046345 4.583135 4.826313 4.788698 3.830417 5.647844 2.091680 8.103933 9.268016 8.405851 5.104859 5.914575 4.438964 4.973166 5.781813 4.263783 4.277030 3.564481 8.059398 10.198312 9.230346 9.459905 9.396321 7.720619 8.585835 0.000000 0.7024042 0.2514831 0.1961367 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= 197 198 198 198 198 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 9045 NPrTT= 46158 LenC2= 8011 LenP2D= 25966. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.91D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 195 195 195 195 195 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -870.720037394570 -870.803669724057 -0.083632329487 -870.706484403321 0.097185320736 -869.205629459637 1.500854943684 -869.205630601799 -0.000001142163 -867.665735645818 1.539894955981 -868.960732426320 -1.294996780502 -857.757648930488 11.203083495832 -870.845118737536 -13.087469807048 -871.142023174973 -0.296904437437 -871.194072421233 -0.052049246260 -871.249144860492 -0.055072439259 -871.261705003323 -0.012560142831 -871.262583243235 -0.000878239912 -871.263433183131 -0.000849939896 -871.263513330818 -0.000080147687 -871.263521664724 -0.000008333905 -871.263522978925 -0.000001314202 -871.263523265310 -0.000000286385 -871.263523301309 -0.000000035999 -871.263523307016 -0.000000005706 -871.263523307287 -0.000000000272 -871.263523307303 -0.000000000016 -871.263523307325 -0.000000000021 -871.263523307 24 8.681902914948e+02 -4.605229387116e+03 1.581881033873e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.04567977e+00 -1.55762196e+00 4.48064024e-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 33 8 8 8 8 7 7 7 7 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 0.003412477 -0.016415902 0.004729106 -0.014894464 0.066845275 -0.014290540 -0.091829363 0.041313626 -0.017306415 0.084671421 0.040514560 -0.037456744 -0.010423245 -0.008239895 -0.014897033 -0.004248396 0.003666664 -0.002156957 0.006746907 -0.035413985 0.021396316 -0.002984938 -0.055896072 0.040402115 -0.001365569 0.004793949 0.017844555 0.005379355 0.000783226 -0.012688034 0.000244671 -0.015042678 -0.005871942 -0.007999328 -0.010743719 0.006039147 -0.002687777 -0.055815081 0.016728707 0.000589206 0.017109765 0.006805372 0.000922230 -0.001576214 0.004611147 0.007824546 -0.000798483 0.005689287 -0.000550771 0.008158405 -0.009855614 0.002636701 0.006401988 -0.012877075 -0.003137810 0.000502980 0.002958879 -0.000051018 0.002356739 0.004325731 0.000428065 0.001331749 0.001616340 -0.001056055 0.000077899 0.001495594 0.007962268 0.004513880 0.001675289 -0.000314634 0.000968456 -0.001574056 -0.002321580 -0.005558509 0.003030300 0.003320214 -0.002723547 -0.003266319 0.004717225 0.003323015 -0.000349123 -0.001738053 0.001419117 0.003540302 -0.000953621 -0.002210154 -0.004387468 0.005148125 0.002491667 0.001045445 -0.001371536 0.001885467 0.000031168 0.000672904 -0.006313093 0.000720896 0.013251846 0.008288904 -0.007708377 0.091829363 0.019779759 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -871.291119437256 -871.291156197132 -0.000036759876 -871.291155290942 0.000000906190 -871.291156516151 -0.000001225209 -871.291156562021 -0.000000045870 -871.291156620885 -0.000000058864 -871.291156630865 -0.000000009980 -871.291156631042 -0.000000000177 -871.291156631062 -0.000000000020 -871.291156631047 0.000000000015 -871.291156631 10 8.674130855408e+02 -4.577494945233e+03 1.568567648578e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.821595 -18.802591 -18.800826 -18.779876 -14.243053 -14.090020 -14.030038 -13.984078 -10.046384 -10.026200 -9.979389 -9.976149 -9.931187 -9.917917 -9.910395 -9.905949 -9.903300 -1.130724 -1.025720 -0.965429 -0.949936 -0.930843 -0.867673 -0.821440 -0.753429 -0.734279 -0.680789 -0.667303 -0.642317 -0.616001 -0.586948 -0.543579 -0.541328 -0.523012 -0.509005 -0.498921 -0.488219 -0.463050 -0.459142 -0.439176 -0.432823 -0.423691 -0.420065 -0.412927 -0.406110 -0.385469 -0.383265 -0.368242 -0.366305 -0.359652 -0.350567 -0.335887 -0.331728 -0.328378 -0.317051 -0.307752 -0.304287 -0.273987 -0.273260 -0.269117 -0.254573 -0.249985 -0.243604 -0.214370 -0.197519 -0.114040 -0.064252 -0.008755 0.025210 0.032837 0.059820 0.065871 0.079724 0.089519 0.093789 0.096802 0.102773 0.106000 0.110966 0.123708 0.126507 0.137004 0.139059 0.143780 0.148213 0.155367 0.166694 0.170968 0.175686 0.178033 0.180023 0.189299 0.197358 0.201857 0.218622 0.226621 0.232599 0.244385 0.251024 0.257514 0.261855 0.272513 0.276041 0.279305 0.284941 0.297008 0.300106 0.313081 0.320547 0.328076 0.335800 0.343625 0.348729 0.360048 0.376313 0.380637 0.385890 0.400992 0.407588 0.418764 0.432886 0.435792 0.459200 0.462859 0.463703 0.478159 0.487038 0.497887 0.517541 0.532302 0.556376 0.563820 0.571083 0.584299 0.601752 0.620102 0.641628 0.665187 0.667826 0.675764 0.692910 0.736548 0.754911 0.767599 0.788558 0.798581 0.816386 0.831191 0.844090 0.862711 0.874019 0.885020 0.901988 0.916890 0.945405 0.953686 0.964729 0.970862 0.987890 0.995076 1.021747 1.043871 1.064876 1.073844 1.082635 1.095246 1.110658 1.121955 1.127501 1.136501 1.178925 1.192892 1.204121 1.253487 1.263452 1.292357 1.327554 1.383466 1.423627 1.485112 1.568285 1.608116 1.674954 1.747949 1.783089 22.365012 22.408564 22.466196 22.536856 22.593236 22.608314 22.614965 22.624284 22.666176 31.202439 31.423175 31.510211 31.547651 41.456226 41.506216 41.531025 41.566802 29.115419 29.116425 29.116937 29.116892 22.049660 22.044106 22.045364 22.047121 15.955653 15.959475 15.960803 15.957882 15.958564 15.957454 15.958001 15.956086 15.956182 2.443001 2.477125 2.769199 2.768140 2.025518 2.081616 1.988855 1.544072 1.538363 1.703127 1.825945 1.368160 1.775384 1.753147 1.662106 1.577858 1.447192 1.633193 2.365779 1.704264 1.540095 1.706269 1.611670 1.873816 1.711679 1.734286 1.240134 1.271459 1.418688 1.352587 1.308432 1.458338 1.101177 1.457697 1.435126 1.284751 1.366394 1.328006 1.409235 1.699587 2.391111 2.276979 2.410777 2.026929 2.424126 2.488041 1.846715 1.808373 2.784802 2.292046 2.063658 3.679201 2.329405 1.494095 1.374302 1.205523 1.379651 1.425672 1.367959 1.560127 1.400198 1.808045 1.773070 1.296434 1.379066 1.484592 1.188062 1.153151 1.727079 1.195471 1.627158 1.651356 1.348768 2.039327 1.751566 1.473557 1.769755 1.585602 1.778251 2.397752 1.543719 1.536347 1.573997 1.669571 1.485266 2.081265 1.465901 1.758957 1.471792 1.885099 2.027388 1.198164 1.762271 1.650782 1.662873 1.778880 1.983278 2.389512 2.479171 1.883333 1.864357 2.329483 2.426596 2.742846 2.200218 2.230514 2.154506 2.128656 2.254248 2.769029 1.820006 2.514577 2.309437 2.155727 2.346797 2.334318 2.339817 2.405404 2.457035 2.063860 2.251565 2.349188 2.465091 2.364319 2.430218 2.282880 2.422385 2.451457 2.698073 2.656848 2.648316 2.813294 2.856596 2.858386 2.900513 2.820305 2.966304 3.063680 2.921853 2.796758 2.781052 2.916371 2.927612 2.925107 2.632896 2.733578 2.726777 2.768222 2.614622 2.604748 2.699126 2.644461 2.704153 2.977749 2.874353 2.758098 3.009792 2.890483 3.224627 3.213707 3.420897 3.492367 3.920427 3.438349 4.975311 5.055722 5.312260 5.326464 57.403831 57.405359 57.413290 57.412293 57.396945 57.375403 57.395319 57.396386 57.373217 80.083511 80.063261 80.072239 80.070181 105.850034 105.848345 105.841170 105.836923 8.674130855408D+02 PT3478.800S 2017-11-17T05:36:15.000+01:00 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 33 O O O O N N N N 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 -0.259446 -0.197072 -0.182811 -0.195126 -0.394088 -0.061895 -0.361589 0.130282 -0.132297 -0.450629 -0.385463 -0.487570 0.161771 0.232963 0.049018 -0.701308 -0.708147 0.245846 0.241138 0.241132 0.225090 0.208937 0.230409 0.210175 0.362867 0.234246 0.214539 0.235524 0.227010 0.225570 0.261703 0.223410 0.355812 0.00000 -14.09002 -14.03004 -13.98408 -10.04638 -10.02620 -9.97939 -9.97615 -9.93119 -9.91792 -9.91040 -9.90595 -9.90330 -1.13072 -1.02572 -0.96543 -0.94994 -0.93084 -0.86767 -0.82144 -0.75343 -0.73428 -0.68079 -0.66730 -0.64232 -0.61600 -0.58695 -0.54358 -0.54133 -0.52301 -0.50900 -0.49892 -0.48822 -0.46305 -0.45914 -0.43918 -0.43282 -0.42369 -0.42007 -0.41293 -0.40611 -0.38547 -0.38327 -0.36824 -0.36631 -0.35965 -0.35057 -0.33589 -0.33173 -0.32838 -0.31705 -0.30775 -0.30429 -0.27399 -0.27326 -0.26912 -0.25457 -0.24999 -0.24360 -0.21437 -0.19752 -0.11404 -0.06425 -0.00875 0.02521 0.03284 0.05982 0.06587 0.07972 0.08952 0.09379 0.09680 0.10277 0.10600 0.11097 0.12371 0.12651 0.13700 0.13906 0.14378 0.14821 0.15537 0.16669 0.17097 0.17569 0.17803 0.18002 0.18930 0.19736 0.20186 0.21862 0.22662 0.23260 0.24438 0.25102 0.25751 0.26186 0.27251 0.27604 0.27930 0.28494 0.29701 0.30011 0.31308 0.32055 0.32808 0.33580 0.34362 0.34873 0.36005 0.37631 0.38064 0.38589 0.40099 0.40759 0.41876 0.43289 0.43579 0.45920 0.46286 0.46370 0.47816 0.48704 0.49789 0.51754 0.53230 0.55638 0.56382 0.57108 0.58430 0.60175 0.62010 0.64163 0.66519 0.66783 0.67576 0.69291 0.73655 0.75491 0.76760 0.78856 0.79858 0.81639 0.83119 0.84409 0.86271 0.87402 0.88502 0.90199 0.91689 0.94541 0.95369 0.96473 0.97086 0.98789 0.99508 1.02175 1.04387 1.06488 1.07384 1.08264 1.09525 1.11066 1.12195 1.12750 1.13650 1.17893 1.19289 1.20412 1.25349 1.26345 1.29236 1.32755 1.38347 1.42363 1.48511 1.56829 1.60812 1.67495 1.74795 1.78309 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13241 0.85926 0.95005 0.90713 0.97969 1.18705 1.24717 0.15152 0.38894 0.47014 1.13254 0.85914 0.97589 0.86334 1.29992 1.05661 1.01885 0.44428 0.20401 0.37916 1.13278 0.85880 0.99364 0.91796 0.94254 1.27242 1.07235 0.24538 0.40327 0.37277 1.13274 0.85882 0.98960 0.92656 0.97364 1.21684 1.10638 0.24401 0.38451 0.39224 1.15909 0.83121 0.81600 0.72747 0.92460 1.01092 1.19238 0.10008 0.21094 0.47388 1.15966 0.83051 0.86948 0.74113 1.08397 0.89681 0.96246 0.30965 -0.05170 0.31033 1.15927 0.83096 0.83763 0.74636 1.02318 0.85287 1.19135 0.22944 0.01751 0.43462 1.15968 0.83066 0.90592 0.55342 0.96907 0.93317 0.99889 0.07383 0.16874 0.27708 1.17433 0.81401 0.72909 0.61885 0.78047 0.88092 0.94159 0.02010 0.01640 0.13696 1.17429 0.81423 0.72451 0.63786 0.93534 0.85703 0.86810 0.22150 0.08810 0.12920 1.17431 0.81424 0.72622 0.61272 0.86990 0.87388 0.90953 0.08672 0.14141 0.17252 1.17432 0.81424 0.73239 0.65180 0.86255 0.87224 0.89992 0.15927 0.14124 0.17124 1.17462 0.81384 0.80230 0.26315 0.84420 0.87523 0.72098 0.07140 0.07402 0.17351 1.17439 0.81452 0.78315 0.14730 0.82778 0.88699 0.82601 0.09882 -0.01364 0.16359 1.17453 0.81406 0.75276 0.53764 0.72895 0.86305 0.92374 0.00532 0.09030 0.06436 1.17422 0.81432 0.72634 0.69237 0.88875 0.91037 0.92116 0.15856 0.18564 0.21187 1.17423 0.81434 0.72686 0.68637 0.93301 0.93028 0.85746 0.22406 0.21924 0.11654 0.51089 0.23996 0.51199 0.23985 0.51143 0.25527 0.51303 0.26225 0.51292 0.28357 0.51596 0.25151 0.51489 0.28107 0.46450 0.14154 0.51300 0.24938 0.50730 0.27833 0.50900 0.25713 0.50830 0.26800 0.50721 0.27332 0.50854 0.23331 0.50800 0.27240 0.47496 0.15794 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 33 O O O O N N N N 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 -0.273346 -0.233747 -0.211906 -0.225350 -0.446563 -0.112291 -0.323199 0.129536 -0.112712 -0.450163 -0.381453 -0.479211 0.186745 0.291100 0.045283 -0.683599 -0.682404 0.249146 0.248164 0.233300 0.224720 0.203515 0.232526 0.204048 0.393957 0.237625 0.214372 0.233877 0.223707 0.219475 0.258149 0.219600 0.367099 0.00000 2.21169564e+00 -1.77734069e+00 2.00578935e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.6216 -4.5175 0.5098 7.2298 -94.1604 -113.2205 -98.5150 9.5566 -2.1592 1.1626 7.8049 -11.2552 3.4503 9.5566 -2.1592 1.1626 48.3287 -72.7348 15.5142 13.8728 -13.7780 14.5043 -21.1979 -5.2928 12.0841 -6.3700 -4646.5521 -1794.0672 -332.6864 300.1768 -100.1985 159.3617 64.6817 -58.9700 51.3773 -1255.0136 -879.9468 -337.5256 55.3916 -56.7365 18.9724 0 -871.2911566 5.121E-9 2.81E-5 5.8027662,-8.3679659,2.5651997,7.1050614,-1.605276,0.8643526 C01 [X(C9H16N4O4)] 2.2116956 -1.7773407 0.2005789 @ 0.000053846 -0.000034295 0.000063298 -0.000012901 0.000010382 0.000018558 0.000083302 -0.000014766 -0.000001650 -0.000056266 -0.000056002 -0.000034577 0.000037444 -0.000008013 -0.000046702 -0.000002335 -0.000006456 0.000023601 0.000002158 0.000071174 -0.000011906 -0.000028540 -0.000026456 0.000026875 -0.000071063 0.000093192 0.000067968 0.000005800 -0.000020750 -0.000068592 0.000001716 -0.000007503 0.000039699 0.000020730 -0.000024432 0.000011138 -0.000032862 0.000007755 -0.000065467 -0.000003298 0.000021809 -0.000047869 -0.000040703 0.000009232 -0.000028429 0.000014151 -0.000015908 -0.000000246 0.000010651 0.000005383 -0.000032724 0.000007098 -0.000014905 0.000016163 0.000010374 -0.000000371 0.000019632 0.000004344 0.000000559 0.000011503 -0.000014260 0.000003666 0.000002170 -0.000000942 0.000006990 -0.000004503 -0.000007417 -0.000003983 -0.000003814 -0.000005628 -0.000000281 0.000004314 -0.000016495 -0.000006679 0.000000246 0.000005835 0.000007227 0.000005503 -0.000010378 0.000004482 0.000002417 -0.000005031 -0.000000389 -0.000005180 0.000007521 -0.000000228 0.000008651 -0.000004433 -0.000004962 0.000006652 0.000014925 -0.000007253 0.000004367 0.000005320 -0.000005513 -0.000003570 0.000027336 0.000017296 0.000022472 228.12069999999989 AuxInfo=1/0/N:16,17,11,10,12,15,9,13,14,6,5,7,8,2,3,4,1/E:(1,2)(15,16)/CRV:8.3,9.3,10.2,14.1,15.1,16.1/rA:33OO1O1O1NN2NNCCCCC3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;s3s4s7;s5;s9;s10;s6s11;s1s2s9;s5s6s7;s1;s15;s15;s9;s10;s10;s11;s11;s12;s12;s5;s15;s16;s16;s16;s17;s17;s17;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000213375 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C9H16N4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.12069999999989 0 1 AuxInfo=1/0/N:16,17,11,10,12,15,9,13,14,6,5,7,8,2,3,4,1/E:(1,2)(15,16)/CRV:8.3,9.3,10.2,14.1,15.1,16.1/rA:33OO1O1O1NN2NNCCCCC3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;s3s4s7;s5;s9;s10;s6s11;s1s2s9;s5s6s7;s1;s15;s15;s9;s10;s10;s11;s11;s12;s12;s5;s15;s16;s16;s16;s17;s17;s17;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17746.inp" -scrdir="/scratch/" chk=000213375-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 000213375 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 16 16 16 16 14 14 14 14 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 15.9949146 15.9949146 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 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 0 0 0 2 2 2 2 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 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| 0.000283 0.000068 0.094339 0.030104 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.007923e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1270.2230141469 202 472 202 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 33 33 33 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 0 228.12069999999989 AuxInfo=1/0/N:16,17,11,10,12,15,9,13,14,6,5,7,8,2,3,4,1/E:(1,2)(15,16)/CRV:8.3,9.3,10.2,14.1,15.1,16.1/rA:33OO1O1O1NN2NNCCCCC3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;s3s4s7;s5;s9;s10;s6s11;s1s2s9;s5s6s7;s1;s15;s15;s9;s10;s10;s11;s11;s12;s12;s5;s15;s16;s16;s16;s17;s17;s17;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.335786 0.000000 7.601929 5.777949 0.000000 5.599396 3.576064 2.300816 0.000000 3.650457 2.701218 4.262068 2.744971 0.000000 5.457051 5.078472 4.505553 4.227304 2.458565 0.000000 5.994244 4.686071 2.274846 2.320620 2.408814 2.268971 0.000000 6.334267 4.571397 1.289246 1.296506 2.992993 3.630645 1.399324 0.000000 2.402054 2.475361 5.694931 4.057637 1.478273 3.092362 3.782716 4.428306 0.000000 2.947410 3.568176 6.247611 4.964351 2.523498 3.023291 4.237145 5.086835 1.556939 0.000000 4.224411 4.964257 6.680987 5.802251 3.271287 2.551422 4.475452 5.626352 2.600921 1.555842 0.000000 5.039226 5.299982 5.933113 5.342685 2.975024 1.479837 3.663789 4.961354 2.909806 2.599192 1.549747 0.000000 1.382158 1.253507 6.239186 4.220631 2.418794 4.529519 4.721609 4.970949 1.537665 2.564812 3.932595 4.442705 0.000000 4.859587 4.018116 3.670565 2.967503 1.380803 1.310599 1.442538 2.583617 2.511706 2.940458 3.137058 2.410541 3.714907 0.000000 1.518442 2.805826 8.520392 6.371895 4.892679 6.891680 7.171927 7.290652 3.824258 4.369600 5.705461 6.551215 2.475028 6.176204 0.000000 2.418583 4.208049 9.873320 7.741271 6.002580 7.804335 8.371564 8.614795 4.765250 5.193374 6.297990 7.209904 3.671713 7.247759 1.528689 0.000000 2.479757 3.285317 8.678631 6.629989 5.451211 7.352734 7.502493 7.530507 4.491991 4.681768 6.132151 7.147789 3.170726 6.627334 1.533941 2.574436 0.000000 2.598333 3.131803 6.369377 4.771548 2.144785 3.386226 4.371843 5.110704 1.109297 2.183602 2.718825 2.836753 2.124553 3.035703 4.035466 4.674639 4.993731 0.000000 2.488491 3.749140 7.229841 5.794552 3.426872 4.105512 5.297840 6.053631 2.177879 1.103459 2.186435 3.498747 2.639909 4.020599 3.796488 4.453368 4.027688 2.623046 0.000000 3.519640 3.634427 5.697412 4.573476 2.622998 3.047280 3.880841 4.625537 2.163802 1.105857 2.199884 3.086051 2.926397 2.840932 4.774225 5.795579 4.780040 3.068393 1.779860 0.000000 4.999477 5.693633 6.926299 6.300251 4.019638 2.912988 4.817075 5.990651 3.496809 2.174361 1.105990 2.186002 4.728445 3.658785 6.411834 7.031578 6.619410 3.782594 2.661918 2.371487 0.000000 4.261488 5.444988 7.690298 6.693274 4.028651 3.466935 5.456021 6.599362 3.089368 2.198161 1.107921 2.164520 4.284830 4.065653 5.711290 6.033602 6.271920 2.861790 2.379959 3.071942 1.779481 0.000000 6.042472 6.403278 6.543938 6.247261 4.036589 2.092644 4.338505 5.709433 4.000336 3.529399 2.174505 1.103872 5.527001 3.284438 7.560094 8.126265 8.144220 3.842919 4.329921 3.959101 2.433133 2.536221 0.000000 4.803260 5.123939 6.216200 5.399577 2.926699 2.132818 3.979507 5.172896 2.775369 2.963362 2.184643 1.112614 4.251953 2.692405 6.295472 6.845932 7.112690 2.315087 3.758128 3.677159 3.086518 2.412300 1.776195 0.000000 3.811806 2.211661 3.888721 1.959370 1.033921 3.329913 2.552055 2.607143 2.149275 3.308342 4.254236 3.998304 2.443490 2.078346 4.807150 6.055075 5.305819 2.843959 4.081360 3.243879 4.956440 5.000944 5.044033 3.905354 0.000000 2.116776 2.469831 8.229533 5.983925 4.859513 7.084696 7.076568 7.025872 4.042547 4.904487 6.259641 6.894343 2.571947 6.216690 1.105913 2.192350 2.178101 4.238688 4.536090 5.260835 7.038023 6.349355 7.947870 6.547512 4.574513 0.000000 3.398770 4.879679 10.641054 8.449404 6.933749 8.838206 9.272941 9.406506 5.770809 6.224020 7.378337 8.294932 4.553955 8.216244 2.166966 1.104865 2.849156 5.722048 5.471101 6.749854 8.083818 7.127599 9.223514 7.927338 6.879842 2.551652 0.000000 2.649055 4.397324 9.918831 7.792564 5.938883 7.701379 8.344247 8.642516 4.721447 5.336523 6.281479 7.026698 3.795633 7.181468 2.182446 1.103183 3.525643 4.388873 4.713791 6.082683 7.130388 5.925311 7.912906 6.506967 6.037389 2.526102 1.790462 0.000000 2.675591 4.786797 10.262280 8.238459 6.285128 7.819595 8.626199 9.002046 4.922301 5.025531 6.011450 7.094191 4.048054 7.419639 2.180776 1.104120 2.824190 4.833803 4.124807 5.653983 6.641861 5.641364 7.929979 6.825372 6.484251 3.108747 1.790963 1.791850 0.000000 3.444811 4.086234 9.506730 7.412565 6.449042 8.429531 8.471649 8.392871 5.541567 5.786709 7.230548 8.240054 4.149185 7.657743 2.171501 2.842455 1.105247 5.998136 5.113961 5.865749 7.711577 7.335521 9.240365 8.169535 6.211749 2.545837 2.671491 3.852156 3.188903 0.000000 2.752246 2.763246 7.808866 5.808117 4.968878 6.925041 6.814150 6.720254 4.257483 4.484984 6.018383 6.936346 2.941904 6.096656 2.185954 3.523924 1.102679 4.959395 4.036202 4.360964 6.451494 6.350672 7.962951 6.989319 4.701555 2.493075 3.849307 4.353518 3.831501 1.786354 0.000000 2.724703 3.973611 9.081872 7.170677 5.737720 7.346441 7.754769 7.936195 4.641196 4.470902 5.821841 7.017452 3.580256 6.789218 2.184018 2.829438 1.104421 5.138907 3.639462 4.570348 6.182390 5.889922 7.936526 7.086770 5.764568 3.097918 3.208975 3.829869 2.630308 1.790513 1.799023 0.000000 6.870688 5.685937 2.386879 3.203797 3.305132 2.359684 1.025184 2.046345 4.583135 4.826313 4.788698 3.830417 5.647844 2.091680 8.103933 9.268015 8.405851 5.104859 5.914575 4.438965 4.973165 5.781813 4.263783 4.277030 3.564481 8.059398 10.198313 9.230346 9.459905 9.396321 7.720619 8.585835 0.000000 C9H16N4O4 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 0 228.12069999999989 AuxInfo=1/0/N:16,17,11,10,12,15,9,13,14,6,5,7,8,2,3,4,1/E:(1,2)(15,16)/CRV:8.3,9.3,10.2,14.1,15.1,16.1/rA:33OO1O1O1NN2NNCCCCC3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;s3s4s7;s5;s9;s10;s6s11;s1s2s9;s5s6s7;s1;s15;s15;s9;s10;s10;s11;s11;s12;s12;s5;s15;s16;s16;s16;s17;s17;s17;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7024042 0.2514831 0.1961367 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= 9045 NPrTT= 46158 LenC2= 8011 LenP2D= 25966. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.91D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 195 195 195 195 195 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -870.706525352643 -870.731180815184 -0.024655462542 -868.480810640790 2.250370174395 -870.823002524619 -2.342191883829 -871.061776771096 -0.238774246477 -870.975966205876 0.085810565219 -871.277791706619 -0.301825500742 -871.283643764591 -0.005852057972 -871.290145714705 -0.006501950114 -871.290909720809 -0.000764006104 -871.290983790606 -0.000074069797 -871.291026116156 -0.000042325550 -871.291033303106 -0.000007186950 -871.291049323623 -0.000016020518 -871.291206125234 -0.000156801611 -871.291205450577 0.000000674657 -871.291206724179 -0.000001273601 -871.291206752316 -0.000000028137 -871.291206874312 -0.000000121996 -871.291206879896 -0.000000005584 -871.291206880661 -0.000000000765 -871.291206880786 -0.000000000125 -871.291206880850 -0.000000000063 -871.291206880834 0.000000000015 -871.291206881 24 8.674127740515e+02 -4.577494620989e+03 1.568567625909e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523156. IVT= 143788 IEndB= 143788 NGot= 939524096 MDV= 729183553 LenX= 729183553 LenY= 729142308 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214389139. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 8.90D-15 1.00D-09 XBig12= 4.44D+02 1.34D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.90D-15 1.00D-09 XBig12= 4.37D+02 8.39D+00. 99 vectors produced by pass 2 Test12= 8.90D-15 1.00D-09 XBig12= 1.27D+00 1.28D-01. 99 vectors produced by pass 3 Test12= 8.90D-15 1.00D-09 XBig12= 8.67D-04 3.19D-03. 67 vectors produced by pass 4 Test12= 8.90D-15 1.00D-09 XBig12= 1.72D-07 4.08D-05. 10 vectors produced by pass 5 Test12= 8.90D-15 1.00D-09 XBig12= 1.19D-11 4.28D-07. 2 vectors produced by pass 6 Test12= 8.90D-15 1.00D-09 XBig12= 1.74D-15 3.41D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 475 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 178.900 8.453 168.881 -6.167 -1.118 93.887 300.437 12.875 363.514 -27.933 4.879 153.425 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2063.900S 2017-11-17T05:45:02.000+01:00 -18.82160 -18.80259 -18.80083 -18.77987 -14.24305 -14.09002 -14.03003 -13.98409 -10.04639 -10.02620 -9.97939 -9.97615 -9.93120 -9.91792 -9.91040 -9.90595 -9.90330 -1.13073 -1.02572 -0.96543 -0.94994 -0.93084 -0.86767 -0.82144 -0.75343 -0.73428 -0.68079 -0.66730 -0.64232 -0.61600 -0.58695 -0.54358 -0.54133 -0.52301 -0.50900 -0.49892 -0.48822 -0.46305 -0.45914 -0.43918 -0.43282 -0.42369 -0.42007 -0.41293 -0.40612 -0.38547 -0.38326 -0.36824 -0.36630 -0.35965 -0.35056 -0.33589 -0.33173 -0.32837 -0.31705 -0.30775 -0.30429 -0.27399 -0.27326 -0.26912 -0.25457 -0.24999 -0.24361 -0.21437 -0.19752 -0.11404 -0.06426 -0.00875 0.02521 0.03283 0.05981 0.06587 0.07972 0.08950 0.09379 0.09681 0.10278 0.10600 0.11097 0.12370 0.12651 0.13701 0.13906 0.14378 0.14821 0.15536 0.16669 0.17096 0.17569 0.17803 0.18002 0.18931 0.19736 0.20186 0.21862 0.22662 0.23260 0.24440 0.25101 0.25751 0.26186 0.27251 0.27603 0.27929 0.28492 0.29700 0.30010 0.31309 0.32054 0.32808 0.33581 0.34363 0.34871 0.36000 0.37631 0.38063 0.38589 0.40099 0.40756 0.41873 0.43286 0.43579 0.45916 0.46284 0.46371 0.47816 0.48703 0.49789 0.51755 0.53232 0.55635 0.56382 0.57106 0.58429 0.60176 0.62009 0.64160 0.66518 0.66783 0.67578 0.69293 0.73653 0.75493 0.76760 0.78855 0.79854 0.81639 0.83118 0.84408 0.86271 0.87403 0.88501 0.90199 0.91689 0.94541 0.95369 0.96473 0.97087 0.98790 0.99508 1.02176 1.04387 1.06487 1.07385 1.08264 1.09525 1.11066 1.12195 1.12749 1.13650 1.17894 1.19289 1.20412 1.25349 1.26345 1.29237 1.32755 1.38348 1.42365 1.48511 1.56829 1.60812 1.67496 1.74794 1.78310 22.36501 22.40856 22.46619 22.53685 22.59323 22.60831 22.61496 22.62428 22.66617 31.20244 31.42318 31.51022 31.54764 41.45622 41.50621 41.53102 41.56680 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 33 O O O O N N N N 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 -0.273282 -0.233686 -0.211900 -0.225344 -0.446576 -0.112251 -0.323198 0.129551 -0.112651 -0.450343 -0.381113 -0.479558 0.186509 0.291126 0.045277 -0.683590 -0.682351 0.249147 0.248166 0.233338 0.224685 0.203498 0.232559 0.204177 0.393940 0.237630 0.214364 0.233872 0.223699 0.219462 0.258148 0.219592 0.367104 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 O O O O N N N N C C C C C C C C C -0.273282 -0.233686 -0.211900 -0.225344 -0.052636 -0.112251 0.043907 0.129551 0.136496 0.031161 0.047070 -0.042822 0.186509 0.291126 0.282907 -0.011656 0.014852 0.00000 2.31910534e+00 1.64674623e+00 -2.95189276e-03 1.78900016e+02 8.45258962e+00 1.68880891e+02 -6.16681401e+00 -1.11770511e+00 9.38865405e+01 -10.0100 -2.2056 -0.0006 -0.0004 0.0006 7.5478 23.6833 39.9067 49.9865 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 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|A|A|A 23.6011 39.9057 49.9671 63.3825 70.9279 83.7257 114.8051 144.1350 157.4705 172.4187 189.5561 222.5353 233.1326 246.8030 261.5415 303.4435 345.2201 355.7101 369.3489 379.4126 406.7160 458.9291 504.3439 544.5375 618.8167 625.9630 646.7806 665.7418 668.8438 712.9039 729.4899 739.7840 766.7559 792.0536 851.7449 879.3613 903.3423 913.7975 921.5181 929.6399 942.4323 959.3933 1014.0413 1059.1594 1092.7375 1097.1819 1105.2581 1140.8594 1158.5935 1168.4908 1183.8155 1187.7651 1189.9531 1219.0742 1235.9802 1265.6516 1271.2972 1308.7069 1318.1198 1331.1163 1332.9082 1336.1230 1348.1540 1365.1821 1384.0384 1399.1174 1457.2457 1458.4071 1464.9885 1467.1414 1470.5575 1473.6437 1485.5138 1487.5953 1504.4463 1624.3406 1642.3198 2932.8077 2972.7044 2987.9853 2991.5894 2995.1101 3011.6668 3031.5113 3043.8130 3054.3751 3080.3564 3086.8192 3095.7393 3100.5121 3106.0585 3351.4629 3532.5574 4.1885 5.7435 4.4187 4.9744 6.4642 5.6693 3.8977 4.5508 3.0775 3.6107 1.0440 2.1308 2.0542 2.5484 2.7872 4.4717 5.6119 3.8548 5.5803 4.3695 3.0164 2.7501 4.1201 3.0931 1.9217 2.5086 10.3094 3.7004 3.6044 3.2298 3.3433 1.5286 3.0358 2.4906 3.4402 3.2152 2.7880 3.6524 3.0680 1.2343 1.3756 4.4161 2.2789 2.3957 1.9181 1.7895 3.7107 4.1297 2.0566 2.9679 4.4999 1.7037 1.4467 1.3511 2.1049 1.2858 1.2723 1.6814 1.9077 1.6147 1.3576 1.3624 1.3759 1.2898 1.2604 1.2262 1.0578 1.1037 1.0526 2.3064 1.1424 1.0526 1.0956 1.0486 1.8103 9.7993 6.4068 1.0712 1.0808 1.0615 1.0357 1.0360 1.0640 1.0868 1.0938 1.0971 1.1028 1.0994 1.0987 1.1007 1.1008 1.0776 1.0790 0.0014 0.0054 0.0065 0.0118 0.0192 0.0234 0.0303 0.0557 0.0450 0.0632 0.0221 0.0622 0.0658 0.0915 0.1123 0.2426 0.3941 0.2874 0.4485 0.3706 0.2940 0.3413 0.6175 0.5404 0.4336 0.5791 2.5410 0.9663 0.9500 0.9671 1.0482 0.4929 1.0516 0.9206 1.4705 1.4648 1.3404 1.7969 1.5350 0.6285 0.7198 2.3949 1.3806 1.5835 1.3494 1.2692 2.6707 3.1669 1.6265 2.3875 3.7156 1.4162 1.2070 1.1830 1.8945 1.2135 1.2115 1.6967 1.9528 1.6856 1.4211 1.4330 1.4734 1.4163 1.4225 1.4142 1.3235 1.3831 1.3310 2.9251 1.4556 1.3468 1.4245 1.3672 2.4141 15.2334 10.1813 5.4287 5.6271 5.5835 5.4614 5.4758 5.6857 5.8847 5.9707 6.0302 6.1650 6.1721 6.2039 6.2342 6.2570 7.1313 7.9334 0.0735 0.7210 0.4749 1.1213 0.0597 0.1568 2.2359 5.7887 0.4081 3.9981 0.1556 2.2218 6.0684 4.7852 22.0589 2.9012 0.5738 3.0394 4.9726 13.4991 8.6549 4.4863 7.5785 4.2460 42.1516 41.9206 9.4107 73.4924 29.8168 15.7093 14.5518 57.2706 12.9738 8.2184 11.0639 3.9678 22.5353 49.0145 4.7742 2.7110 0.0930 14.6232 14.5124 1.1417 15.4389 170.0989 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