Gaussian 09 GINC-KIMIK2034 CBGUSER 000236462 EM64L-G09RevD.01 16-Dec-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 196.11859999999996 0 1 AuxInfo=1/0/N:13,15,6,7,8,9,10,11,12,14,4,5,2,3,1/E:(3,4)(5,6)/CRV:9.3,10.3,13.1,14.1/rA:33OO1O1NNCCCCCCC3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s1s10;s2s5;s12;s1s3;s14;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2814.inp" -scrdir="/scratch/" chk=000236462.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 000236462 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 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 13 13 13 14 15 15 15 11 14 12 14 6 7 10 8 9 12 8 16 17 9 18 19 20 21 22 23 11 24 25 26 27 13 28 29 30 15 31 32 33 1.4591 1.3789 1.2211 1.208 1.4997 1.4998 1.4953 1.4839 1.4905 1.4126 1.545 1.1108 1.1113 1.5428 1.1127 1.1114 1.117 1.1077 1.1159 1.1129 1.5353 1.1102 1.1151 1.103 1.1042 1.503 1.1033 1.0962 1.0979 1.4885 1.1018 1.1014 1.102 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A60 A61 11 6 6 7 8 8 9 4 4 4 8 8 16 4 4 4 9 9 18 5 5 5 6 6 20 5 5 5 7 7 22 4 4 4 11 11 24 1 1 1 10 10 26 2 2 5 12 12 12 28 28 29 1 1 3 14 14 14 31 31 32 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 14 7 10 10 9 12 12 8 16 17 16 17 17 9 18 19 18 19 19 6 20 21 20 21 21 7 22 23 22 23 23 11 24 25 24 25 25 10 26 27 26 27 27 5 13 13 28 29 30 29 30 30 3 15 15 31 32 33 32 33 33 118.398 110.7672 111.169 111.4688 111.8173 123.0111 117.8557 108.8404 113.1106 108.1559 110.137 109.4226 107.0973 109.5737 107.9512 113.1331 109.074 109.8819 107.1138 111.0994 107.4815 111.3162 109.5758 110.4634 106.7522 111.4581 109.4168 107.8045 110.0057 110.4095 107.6433 106.3901 114.1021 111.6494 110.1013 108.8644 105.6877 109.4358 109.1472 101.4496 112.2274 113.4321 110.5557 119.48 122.438 117.8684 109.46 112.3583 112.337 107.0562 106.8652 108.4849 121.9511 108.8312 129.2171 112.5312 110.8132 110.6223 107.9445 107.6848 107.0233 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 11 11 7 7 7 10 10 10 6 6 6 10 10 10 6 6 6 7 7 7 9 9 9 12 12 12 8 8 8 12 12 12 8 8 9 9 4 4 4 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 4 4 4 24 24 24 25 25 25 2 2 2 5 5 5 1 1 1 3 3 3 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 11 11 11 14 14 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 15 15 10 26 27 3 15 8 16 17 8 16 17 9 18 19 9 18 19 11 24 25 11 24 25 6 20 21 6 20 21 7 22 23 7 22 23 2 13 2 13 5 20 21 5 20 21 5 20 21 5 22 23 5 22 23 5 22 23 1 26 27 1 26 27 1 26 27 28 29 30 28 29 30 31 32 33 31 32 33 -72.5865 50.5849 167.2996 2.5542 -177.6844 59.9552 -62.804 178.7492 -175.5313 61.7095 -56.7373 -58.9807 -177.6514 64.0033 176.6766 58.0058 -60.3395 98.6803 -22.9231 -142.6766 -137.2032 101.1934 -18.5602 55.6902 -64.1805 179.2505 -93.6567 146.4727 29.9037 -54.4828 -176.3742 66.8349 96.5987 -25.2927 -142.0836 161.227 -23.9521 13.5949 -171.5841 -57.8307 60.7862 178.1229 66.7 -174.6832 -57.3465 -175.8275 -57.2106 60.1261 55.4822 177.0322 -64.3066 173.4553 -64.9946 53.6665 -69.4061 52.144 170.8051 -164.8974 73.7749 -52.418 -40.7782 -162.106 71.7011 74.6464 -46.6813 -172.8742 3.3913 -115.4051 121.9355 -171.2663 69.9373 -52.722 -2.0175 -122.9841 118.4811 177.7212 56.7546 -61.7802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 182 198 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= 8001 NPrTT= 40272 LenC2= 7073 LenP2D= 23215. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 2.53D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00130 0.00169 0.00303 0.00464 0.00513 0.00736 0.00788 0.00917 0.01024 0.01491 0.01554 0.02040 0.02636 0.03580 0.04123 0.04209 0.04405 0.04514 0.04922 0.05276 0.05332 0.05375 0.05526 0.05666 0.06013 0.06169 0.07070 0.07336 0.07498 0.07659 0.07774 0.08580 0.08702 0.08818 0.08900 0.08989 0.09059 0.09853 0.11619 0.12546 0.12629 0.13902 0.15027 0.15401 0.15867 0.16011 0.16032 0.16247 0.16444 0.16628 0.18034 0.20062 0.22003 0.22798 0.23752 0.25007 0.25117 0.25281 0.26960 0.27579 0.27942 0.29044 0.29564 0.30071 0.31622 0.31868 0.32011 0.32129 0.32208 0.32317 0.32389 0.32458 0.32478 0.32637 0.32751 0.33063 0.33137 0.33205 0.33347 0.33468 0.33475 0.33506 0.33603 0.33721 0.33947 0.33981 0.34222 0.35309 0.39302 0.44192 0.50730 0.83920 0.99197 RFO step: Lambda=-1.55560098D-08. 1 2 0.00087475 0.00000059 0.00000052 0.00000006 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 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 2.82218 2.64832 2.40351 2.36708 2.80048 2.80853 2.79754 2.78504 2.79479 2.63443 2.91887 2.11760 2.08918 2.90978 2.08767 2.11369 2.09644 2.07984 2.08246 2.09452 2.91217 2.10888 2.08607 2.08422 2.08142 2.89241 2.07805 2.08928 2.08864 2.85922 2.07717 2.08545 2.08660 2.02785 1.93698 1.97969 1.99343 1.98652 2.20262 2.09404 1.92575 1.94365 1.90942 1.90237 1.90190 1.87977 1.92240 1.89583 1.95130 1.90456 1.90169 1.88726 1.92431 1.91001 1.92643 1.89445 1.91532 1.89274 1.92597 1.87681 1.90624 1.94416 1.90437 1.90580 1.91852 1.96411 1.90357 1.90850 1.89152 1.87586 1.93339 1.91298 1.81193 1.92178 1.95396 1.92711 2.11881 2.11399 2.05039 1.87212 1.95394 1.95654 1.89457 1.89803 1.88714 2.14818 1.93685 2.19812 1.94449 1.90983 1.90660 1.91889 1.91246 1.87003 -1.43597 0.68811 2.74697 0.00452 -3.12845 1.02390 -1.09113 3.11611 -2.98757 1.18058 -0.89536 -1.02565 -3.11067 1.09136 2.99307 0.90805 -1.17311 1.50719 -0.62448 -2.70447 -2.53295 1.61856 -0.46143 0.94314 -1.13938 3.06208 -2.20195 1.99871 -0.08301 -0.94764 -3.07135 1.14576 2.19721 0.07350 -1.99257 3.13096 -0.01098 -0.01433 3.12692 -0.96264 1.12932 -3.08818 1.17679 -3.01444 -0.94875 -3.05938 -0.96742 1.09827 0.96532 3.04865 -1.12920 3.04502 -1.15484 0.95050 -1.18104 0.90229 3.00763 -2.98553 1.17874 -0.97214 -0.82116 -2.94007 1.19224 1.21874 -0.90017 -3.05105 0.03295 -2.04361 2.11525 -3.10831 1.09832 -1.02601 -0.05160 -2.17721 2.06376 3.09892 0.97330 -1.06891 0.00000 0.00001 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00003 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00009 0.00000 -0.00003 -0.00005 -0.00009 -0.00008 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00006 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00001 0.00003 -0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00004 0.00014 0.00002 0.00012 -0.00011 0.00006 0.00005 -0.00002 0.00006 -0.00001 0.00000 -0.00002 -0.00002 0.00003 0.00002 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0.00003 -0.00005 -0.00002 0.00006 0.00002 -0.00003 0.00001 -0.00003 0.00013 0.00003 0.00011 -0.00016 -0.00003 -0.00009 -0.00019 0.00001 0.00009 0.00007 -0.00002 0.00003 0.00001 0.00007 -0.00008 0.00006 0.00007 -0.00009 0.00003 -0.00006 -0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00003 0.00000 0.00006 -0.00011 0.00002 -0.00052 -0.00055 -0.00045 0.00013 0.00022 -0.00039 -0.00039 -0.00036 0.00004 0.00004 0.00007 0.00034 0.00032 0.00034 -0.00002 -0.00004 -0.00003 -0.00005 0.00004 0.00006 0.00040 0.00049 0.00051 0.00026 0.00030 0.00037 0.00105 0.00109 0.00116 -0.00025 -0.00023 -0.00023 -0.00098 -0.00097 -0.00097 -0.00029 -0.00038 0.00055 0.00046 0.00008 0.00000 -0.00005 0.00010 0.00002 -0.00004 0.00008 0.00000 -0.00005 -0.00005 -0.00001 -0.00006 0.00003 0.00007 0.00001 -0.00012 -0.00008 -0.00013 0.00019 0.00025 0.00017 0.00020 0.00027 0.00019 -0.00001 0.00006 -0.00003 -0.00102 -0.00113 -0.00111 -0.00093 -0.00104 -0.00102 -0.00156 -0.00166 -0.00169 -0.00147 -0.00156 -0.00160 2.82219 2.64827 2.40347 2.36706 2.80043 2.80844 2.79744 2.78500 2.79475 2.63445 2.91890 2.11761 2.08920 2.90982 2.08768 2.11371 2.09643 2.07984 2.08247 2.09452 2.91219 2.10889 2.08609 2.08422 2.08142 2.89239 2.07805 2.08927 2.08865 2.85924 2.07718 2.08543 2.08661 2.02789 1.93717 1.97972 1.99359 1.98641 2.20270 2.09408 1.92577 1.94366 1.90940 1.90236 1.90191 1.87976 1.92247 1.89588 1.95136 1.90452 1.90162 1.88719 1.92435 1.90993 1.92650 1.89443 1.91535 1.89269 1.92595 1.87687 1.90626 1.94413 1.90439 1.90576 1.91865 1.96414 1.90368 1.90833 1.89149 1.87577 1.93320 1.91299 1.81202 1.92185 1.95394 1.92714 2.11882 2.11405 2.05032 1.87218 1.95401 1.95645 1.89461 1.89796 1.88713 2.14820 1.93684 2.19811 1.94450 1.90985 1.90660 1.91895 1.91235 1.87005 -1.43649 0.68756 2.74652 0.00465 -3.12823 1.02351 -1.09153 3.11575 -2.98753 1.18062 -0.89530 -1.02531 -3.11034 1.09170 2.99304 0.90801 -1.17313 1.50714 -0.62444 -2.70442 -2.53255 1.61905 -0.46092 0.94340 -1.13908 3.06245 -2.20090 1.99981 -0.08185 -0.94788 -3.07158 1.14553 2.19623 0.07254 -1.99354 3.13067 -0.01135 -0.01378 3.12738 -0.96255 1.12932 -3.08823 1.17689 -3.01442 -0.94878 -3.05930 -0.96743 1.09822 0.96527 3.04864 -1.12927 3.04504 -1.15477 0.95051 -1.18115 0.90221 3.00749 -2.98534 1.17899 -0.97197 -0.82096 -2.93980 1.19242 1.21874 -0.90011 -3.05107 0.03193 -2.04474 2.11414 -3.10923 1.09728 -1.02702 -0.05316 -2.17887 2.06207 3.09745 0.97174 -1.07051 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000006 0.005177 0.000875 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.707449e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 13 13 13 14 15 15 15 11 14 12 14 6 7 10 8 9 12 8 16 17 9 18 19 20 21 22 23 11 24 25 26 27 13 28 29 30 15 31 32 33 1.4934 1.4014 1.2719 1.2526 1.482 1.4862 1.4804 1.4738 1.4789 1.3941 1.5446 1.1206 1.1055 1.5398 1.1047 1.1185 1.1094 1.1006 1.102 1.1084 1.5411 1.116 1.1039 1.1029 1.1014 1.5306 1.0997 1.1056 1.1053 1.513 1.0992 1.1036 1.1042 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A60 A61 11 6 6 7 8 8 9 4 4 4 8 8 16 4 4 4 9 9 18 5 5 5 6 6 20 5 5 5 7 7 22 4 4 4 11 11 24 1 1 1 10 10 26 2 2 5 12 12 12 28 28 29 1 1 3 14 14 14 31 31 32 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 14 7 10 10 9 12 12 8 16 17 16 17 17 9 18 19 18 19 19 6 20 21 20 21 21 7 22 23 22 23 23 11 24 25 24 25 25 10 26 27 26 27 27 5 13 13 28 29 30 29 30 30 3 15 15 31 32 33 32 33 33 116.1875 110.9808 113.4276 114.215 113.8193 126.2006 119.9798 110.3372 111.363 109.4015 108.9978 108.9706 107.7031 110.1456 108.623 111.8012 109.1235 108.9589 108.1318 110.2551 109.4353 110.3765 108.5437 109.7396 108.446 110.3499 107.5332 109.2193 111.3923 109.1126 109.1941 109.9229 112.5354 109.0663 109.3488 108.3764 107.4789 110.7751 109.6057 103.8157 110.1097 111.9534 110.4152 121.3988 121.1224 117.4788 107.2647 111.9524 112.1014 108.5511 108.749 108.1253 123.0817 110.9731 125.9432 111.411 109.425 109.2399 109.9444 109.576 107.1448 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 11 11 7 7 7 10 10 10 6 6 6 10 10 10 6 6 6 7 7 7 9 9 9 12 12 12 8 8 8 12 12 12 8 8 9 9 4 4 4 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 4 4 4 24 24 24 25 25 25 2 2 2 5 5 5 1 1 1 3 3 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 11 11 11 14 14 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 15 10 26 27 3 15 8 16 17 8 16 17 9 18 19 9 18 19 11 24 25 11 24 25 6 20 21 6 20 21 7 22 23 7 22 23 2 13 2 13 5 20 21 5 20 21 5 20 21 5 22 23 5 22 23 5 22 23 1 26 27 1 26 27 1 26 27 28 29 30 28 29 30 31 32 33 31 32 -82.2752 39.4259 157.3898 0.2591 -179.2471 58.6651 -62.5174 178.5398 -171.1752 67.6422 -51.3005 -58.7653 -178.2281 62.5306 171.49 52.0273 -67.2141 86.3559 -35.7803 -154.9548 -145.1272 92.7366 -26.4379 54.0379 -65.2819 175.4442 -126.1624 114.5179 -4.756 -54.2956 -175.9752 65.6473 125.8909 4.2114 -114.1661 179.3906 -0.6289 -0.8209 179.1596 -55.155 64.705 -176.9395 67.4253 -172.7146 -54.3591 -175.2894 -55.4293 62.9262 55.3086 174.6745 -64.6986 174.4666 -66.1675 54.4594 -67.6685 51.6974 172.3243 -171.0583 67.537 -55.6992 -47.049 -168.4537 68.3101 69.8289 -51.5758 -174.812 1.8877 -117.0902 121.1948 -178.0928 62.9292 -58.7858 -2.9563 -124.745 118.2446 177.5548 55.7661 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 196.11859999999996 AuxInfo=1/0/N:13,15,6,7,8,9,10,11,12,14,4,5,2,3,1/E:(3,4)(5,6)/CRV:9.3,10.3,13.1,14.1/rA:33OO1O1NNCCCCCCC3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s1s10;s2s5;s12;s1s3;s14;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.172195 0.000000 2.263554 8.377734 0.000000 3.705415 4.590933 4.343411 0.000000 6.559106 2.276888 7.154101 2.900035 0.000000 4.389282 4.309129 5.497422 1.499695 2.497919 0.000000 4.850722 3.611118 4.876807 1.499795 2.506818 2.468502 0.000000 5.751841 3.625808 6.782310 2.476406 1.483899 1.544997 2.907633 0.000000 6.121336 2.736284 6.300641 2.485936 1.490502 2.910815 1.542767 2.463238 0.000000 2.444836 5.753927 3.040908 1.495324 4.315690 2.470773 2.475277 3.820021 3.829104 0.000000 1.459129 7.005312 2.724930 2.426711 5.266389 3.293733 3.643155 4.506833 4.781702 1.535342 0.000000 7.569066 1.221092 8.085982 3.987050 1.412596 3.404827 3.377020 2.545851 2.486881 5.243059 6.383974 0.000000 8.213520 2.391429 9.025470 4.880078 2.497862 3.876298 4.606595 2.973090 3.856320 6.051200 7.126067 1.502998 0.000000 1.378949 8.744710 1.207968 4.469068 7.357366 5.376919 5.312078 6.755682 6.713848 3.067815 2.438114 8.304448 9.077366 0.000000 2.332865 10.034873 2.438971 5.807556 8.671880 6.533643 6.708883 7.974452 8.126378 4.370661 3.710211 9.562551 10.220297 1.488517 0.000000 4.752297 4.098516 5.763799 2.188793 2.814533 1.110837 2.790933 2.191498 3.358929 2.786919 3.890309 3.272003 3.571053 5.630009 6.681498 0.000000 3.976845 5.360065 5.501216 2.126667 3.450433 1.111300 3.420002 2.182635 3.904021 2.671535 3.030949 4.374931 4.616328 5.152039 6.171021 1.787403 0.000000 4.813715 4.386740 4.390397 2.125160 3.455364 3.419276 1.112743 3.889761 2.177229 2.684832 3.653378 4.336325 5.651451 5.041935 6.493544 3.805955 4.236359 0.000000 5.202230 3.312780 5.110563 2.189567 2.842136 2.801132 1.111366 3.382127 2.186655 2.782471 4.204080 3.262021 4.427766 5.548768 6.851472 2.666973 3.808687 1.789179 0.000000 5.775255 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13235 0.85933 0.95108 0.86686 1.06554 1.17641 1.20016 0.24797 0.32917 0.42003 1.13242 0.85928 0.96883 0.83819 1.16283 1.10470 1.14869 0.38857 0.23968 0.40013 1.13244 0.85925 0.97229 0.83415 1.23481 1.11719 1.06432 0.39123 0.25025 0.36392 1.15950 0.83077 0.83679 0.78198 0.89418 0.90559 1.17966 0.07565 0.04943 0.37888 1.15930 0.83101 0.82914 0.69795 1.01971 0.94384 1.08647 0.20584 0.07478 0.26298 1.17436 0.81417 0.73399 0.61923 0.87730 0.85176 0.89588 0.09297 0.12366 0.17669 1.17435 0.81419 0.73397 0.62679 0.86294 0.83046 0.93170 0.09420 0.11053 0.20383 1.17431 0.81419 0.72951 0.66137 0.85727 0.83633 0.94198 0.07961 0.11842 0.19877 1.17430 0.81421 0.72948 0.64944 0.87940 0.84932 0.90616 0.09430 0.13340 0.17247 1.17432 0.81420 0.73453 0.63649 0.79600 0.95287 0.88993 0.01881 0.18088 0.14833 1.17446 0.81408 0.75623 0.59954 0.71727 0.97233 0.88813 0.05041 0.21772 0.13256 1.17452 0.81418 0.79559 0.21655 0.81110 0.89949 0.79065 0.10642 0.04855 0.11224 1.17416 0.81429 0.72706 0.70549 0.92614 0.90626 0.92172 0.22883 0.18884 0.21371 1.17458 0.81403 0.81429 0.18245 0.87415 0.82998 0.77055 0.04820 0.06395 0.12687 1.17414 0.81434 0.72678 0.71117 0.88802 0.94972 0.92296 0.16488 0.22376 0.20495 0.51306 0.28799 0.51359 0.27350 0.51197 0.26284 0.51284 0.27388 0.50796 0.26538 0.51390 0.26368 0.50077 0.24605 0.51020 0.26791 0.51295 0.27972 0.50789 0.23238 0.51161 0.25175 0.51567 0.25541 0.50462 0.23042 0.51038 0.25680 0.50841 0.24923 0.50535 0.23555 0.50418 0.25157 0.50359 0.24965 2.2606 -4.0976 0.5406 4.7109 -97.5879 -94.3596 -88.2106 7.7936 5.2463 -2.6996 -4.2019 -0.9736 5.1754 7.7936 5.2463 -2.6996 140.3264 -45.5182 -27.1934 -20.1773 -85.7475 3.6669 7.7192 -9.2883 -14.7641 17.9101 -5719.2273 -648.0103 -361.3884 42.1756 138.1803 -214.7199 21.0924 10.0005 24.0220 -1249.1217 -1016.3410 -166.7291 -34.2356 21.7005 -42.7758 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 0 196.11859999999996 AuxInfo=1/0/N:13,15,6,7,8,9,10,11,12,14,4,5,2,3,1/E:(3,4)(5,6)/CRV:9.3,10.3,13.1,14.1/rA:33OO1O1NNCCCCCCC3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s1s10;s2s5;s12;s1s3;s14;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.685620 0.000000 2.334394 9.034558 0.000000 3.789219 4.918601 4.443990 0.000000 6.610185 2.325663 7.225828 2.872517 0.000000 4.451325 4.653610 5.640854 1.481953 2.476691 0.000000 4.943089 3.974983 5.071123 1.486211 2.478316 2.445861 0.000000 5.815817 3.707198 6.825419 2.484561 1.473782 1.544599 2.905183 0.000000 6.198334 2.802612 6.350371 2.481148 1.478937 2.901354 1.539791 2.473821 0.000000 2.497567 6.242227 3.268228 1.480392 4.305638 2.476342 2.491033 3.824804 3.828451 0.000000 1.493433 7.384702 2.759561 2.474101 5.247083 3.229592 3.741306 4.461165 4.842347 1.541053 0.000000 7.915081 1.271884 8.535718 4.191798 1.394083 3.648122 3.596676 2.557815 2.488216 5.566968 6.593927 0.000000 8.603971 2.443941 9.546608 5.104770 2.501069 4.156405 4.831327 2.975585 3.876303 6.421612 7.329535 1.530599 0.000000 1.401433 9.358482 1.252606 4.551310 7.421852 5.497150 5.432295 6.822737 6.763443 3.199708 2.457972 8.730532 9.581194 0.000000 2.402334 10.714961 2.466423 5.926966 8.794006 6.738419 6.813111 8.139956 8.196268 4.505431 3.788011 10.071533 10.851511 1.513036 0.000000 4.833311 4.600855 6.091614 2.159112 2.786409 1.120584 2.746937 2.183664 3.334393 2.828414 3.844316 3.658221 4.042232 5.862645 6.977445 0.000000 4.028457 5.653225 5.582101 2.122948 3.422655 1.105548 3.402488 2.172156 3.894117 2.665349 2.909290 4.563844 4.842519 5.246175 6.393607 1.797605 0.000000 4.907604 4.680056 4.525566 2.116111 3.424988 3.394340 1.104747 3.892568 2.169328 2.676454 3.810016 4.496985 5.829230 5.114747 6.517276 3.753570 4.222622 0.000000 5.317933 3.870499 5.542150 2.166716 2.787711 2.753763 1.118516 3.340306 2.177415 2.847714 4.309804 3.603079 4.767429 5.802957 7.058140 2.580300 3.764815 1.800178 0.000000 5.819426 4.302560 6.743894 2.758292 2.119161 2.169436 3.332956 1.109389 2.774133 4.077208 4.385945 3.232009 3.663245 6.801928 8.168079 3.091490 2.458577 4.129375 4.038299 0.000000 6.481354 3.948439 7.723069 3.433730 2.124362 2.178403 3.887426 1.100603 3.420734 4.640485 5.219260 2.683474 2.484777 7.597247 8.831723 2.473878 2.521749 4.925018 4.129964 1.792971 0.000000 7.090212 2.288189 7.036498 3.445401 2.093707 3.877549 2.196176 3.396737 1.101992 4.670201 5.796866 2.513795 4.038787 7.541810 8.955907 4.112616 4.920784 2.565867 2.477901 3.763723 4.207021 0.000000 6.230256 3.499613 6.242434 2.761286 2.120129 3.332182 2.171877 2.774542 1.108371 4.087827 4.801634 3.168915 4.460614 6.747057 8.235268 4.035809 4.137062 2.458444 3.089795 2.614322 3.780398 1.801667 0.000000 2.647820 6.503659 3.828818 2.168704 4.666205 2.621802 3.061341 4.131858 4.422147 1.115969 2.181699 5.793081 6.489831 3.472986 4.509371 2.552465 2.728123 3.421737 3.031493 4.597012 4.753210 5.199582 4.880161 0.000000 2.808723 6.476024 2.739499 2.116085 4.781551 3.378477 2.529537 4.589522 3.992595 1.103899 2.160104 5.996367 7.028463 3.003322 4.327972 3.645547 3.729044 2.275050 2.834528 4.829100 5.490076 4.657134 4.239021 1.789973 0.000000 2.133580 7.528498 2.486054 2.790595 5.429148 3.784585 3.870000 4.761008 4.823117 2.181750 1.102923 6.815577 7.672116 2.608189 4.052327 4.562607 3.575045 3.712429 4.640500 4.476464 5.632246 5.752449 4.554117 3.092297 2.442658 0.000000 2.056483 7.430715 3.770423 2.723311 5.172731 2.976878 4.172428 4.124198 5.059272 2.203893 1.101438 6.493811 7.023545 3.293803 4.434232 3.668260 2.312897 4.472319 4.743609 3.979501 4.720521 6.098361 4.997697 2.598369 3.092991 1.810277 0.000000 9.635722 2.514904 10.506072 6.084489 3.388162 5.203009 5.647002 4.052850 4.620460 7.394114 8.371479 2.133317 1.099657 10.577627 11.845789 5.002709 5.922837 6.594018 5.485768 4.708945 3.578199 4.551702 5.226496 7.436273 7.933185 8.701947 8.102748 0.000000 8.244788 3.165560 9.384371 4.990792 2.849617 3.854895 4.887544 2.987009 4.252763 6.156427 7.084229 2.197801 1.105602 9.289422 10.466616 3.508610 4.453777 5.957076 4.672497 3.861415 2.295963 4.530972 4.955687 6.044733 6.840730 7.576834 6.728212 1.790308 0.000000 8.716873 3.188923 9.739161 5.332675 2.823508 4.320007 5.267468 2.940804 4.227277 6.689632 7.393252 2.199394 1.105260 9.753266 11.043931 4.430992 4.826053 6.246001 5.403663 3.341620 2.312684 4.547667 4.567865 6.845009 7.379980 7.671939 6.966791 1.792250 1.790044 0.000000 2.433430 10.903401 3.342071 6.104167 8.919406 6.690525 7.124509 8.136155 8.494630 4.689200 3.926479 10.169130 10.809060 2.170658 1.099190 6.855840 6.217478 6.990416 7.307191 8.210401 8.711305 9.309263 8.593091 4.493538 4.737681 4.412073 4.341123 11.816839 10.332103 10.979350 0.000000 3.165486 10.921572 2.786383 6.320917 9.151721 7.199482 7.020530 8.634449 8.477961 4.863068 4.458803 10.373730 11.216317 2.148902 1.103574 7.317622 6.984429 6.652105 7.136852 8.760465 9.347599 9.136592 8.605242 4.773269 4.495828 4.744544 5.216599 12.163780 10.816541 11.506677 1.803787 0.000000 3.122129 11.505072 2.814489 6.675119 9.543574 7.535099 7.574704 8.865629 8.893134 5.323657 4.416937 10.861054 11.664329 2.146983 1.104180 7.878483 7.144079 7.203366 7.922567 8.779216 9.585238 9.666336 8.816626 5.465151 5.121317 4.462761 5.018930 12.676675 11.330981 11.793367 1.800209 1.776376 0.000000 2.0354710 0.1917224 0.1813771 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= 180 180 180 180 180 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 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= 8001 NPrTT= 40272 LenC2= 6989 LenP2D= 22873. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 2.45D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 179 179 179 179 179 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -725.765470798270 -725.868439016910 -0.102968218641 -725.940604047297 -0.072165030387 -725.534975444761 0.405628602536 -726.069391891311 -0.534416446550 -726.102246702222 -0.032854810912 -726.103186385743 -0.000939683521 -726.103233041020 -0.000046655277 -726.103242874353 -0.000009833332 -726.103462677672 -0.000219803320 -726.103462270583 0.000000407090 -726.103463031941 -0.000000761358 -726.103463151999 -0.000000120058 -726.103463166776 -0.000000014776 -726.103463167063 -0.000000000288 -726.103463167120 -0.000000000057 -726.103463167134 -0.000000000014 -726.103463167 17 7.231275774217e+02 -3.748333723371e+03 1.272895126488e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 939524096 MDV= 788167325 LenX= 788167325 LenY= 788132288 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.89382170e-01 -1.61212510e+00 2.12704988e-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 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011084525 -0.021430843 0.003569021 -0.027672915 0.063359991 0.016753000 -0.014340655 0.067118112 -0.016355153 -0.003287777 0.006921556 0.018935231 0.010298691 -0.002891927 0.009199235 0.004286034 -0.001852574 -0.014284928 0.001537154 -0.001535648 -0.010256122 -0.004265914 -0.005432499 -0.007736738 -0.008161473 0.006681988 -0.006524790 -0.002244625 0.004472826 -0.012167933 -0.000692464 -0.003213139 0.002090565 0.023692612 -0.042223833 -0.025098312 -0.009577720 -0.009644290 0.008486868 0.012349781 -0.050805722 0.012560453 0.018216324 -0.003837587 0.009756488 -0.001337540 0.003383485 0.004097678 -0.001788430 0.001846740 -0.000089212 -0.002213490 -0.003570053 0.001404248 -0.001212449 -0.001730145 0.003500450 0.001676613 0.001199651 0.006286073 0.000144838 0.004419069 0.000040246 0.003251026 -0.009016526 0.001461918 0.002020503 -0.000282271 0.004439819 -0.002219593 -0.003847446 0.000321232 -0.004152613 -0.006274445 -0.003378206 -0.003954014 0.001360508 -0.000508970 -0.006753706 0.003917535 -0.001436709 0.002124911 0.003236427 -0.001472487 0.004736199 -0.003583941 0.002535498 0.001034655 -0.003714921 -0.003793655 -0.003112153 0.001278661 -0.001763845 -0.000108336 0.003082519 0.000740009 0.000641998 0.002608739 -0.001310974 0.067118112 0.013905914 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -726.118982216611 -726.118987522274 -0.000005305664 -726.118987444071 0.000000078203 -726.118987544870 -0.000000100799 -726.118987555488 -0.000000010619 -726.118987556863 -0.000000001375 -726.118987556923 -0.000000000060 -726.118987556927 -0.000000000004 -726.118987557 8 7.226912518922e+02 -3.716481953479e+03 1.257157397181e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 939524096 MDV= 788167325 LenX= 788167325 LenY= 788132288 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= 17391 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 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 -18.809772 -18.763083 -18.721769 -14.028381 -14.004633 -10.034362 -9.994329 -9.956477 -9.944706 -9.936966 -9.931958 -9.929085 -9.927256 -9.911936 -9.900078 -1.009526 -0.936850 -0.932665 -0.871812 -0.835225 -0.715758 -0.709814 -0.687838 -0.668586 -0.632815 -0.598605 -0.579566 -0.542065 -0.505072 -0.490549 -0.455039 -0.448519 -0.436807 -0.430984 -0.426605 -0.419336 -0.414477 -0.405080 -0.401294 -0.385879 -0.379320 -0.366063 -0.363783 -0.360708 -0.350255 -0.342352 -0.330454 -0.329747 -0.324307 -0.315630 -0.311615 -0.301513 -0.296045 -0.260761 -0.231249 -0.202203 -0.193265 -0.178758 -0.049442 -0.016287 0.037004 0.069825 0.077210 0.080275 0.086690 0.094051 0.102623 0.112715 0.116646 0.119008 0.123185 0.130255 0.132855 0.133482 0.137294 0.144567 0.152752 0.159495 0.165496 0.168125 0.175098 0.177417 0.184088 0.190551 0.194779 0.199665 0.207373 0.213184 0.221402 0.223733 0.234669 0.244407 0.255143 0.257654 0.259333 0.267861 0.273592 0.288502 0.303075 0.312153 0.319197 0.328647 0.337120 0.338633 0.342762 0.344625 0.363582 0.377995 0.393623 0.399221 0.418759 0.427320 0.438898 0.448881 0.455947 0.468708 0.478144 0.494290 0.500885 0.507094 0.536270 0.547825 0.590677 0.623085 0.632249 0.652533 0.677068 0.689503 0.726386 0.755853 0.783542 0.800184 0.804234 0.825089 0.837560 0.845861 0.854114 0.867712 0.880513 0.888479 0.921206 0.925698 0.939608 0.953554 0.961515 0.982200 1.000889 1.014872 1.039105 1.052747 1.058944 1.083114 1.090699 1.102845 1.115377 1.126811 1.137571 1.162902 1.183450 1.198791 1.227135 1.243818 1.257614 1.302829 1.342001 1.439561 1.495213 1.515602 1.629557 1.657227 1.703603 22.359596 22.399090 22.473650 22.517295 22.559121 22.593169 22.600311 22.615386 22.628522 22.660333 31.482321 31.524755 41.497202 41.515887 41.557767 29.116068 29.117270 29.117998 22.046666 22.049413 15.958319 15.959378 15.958411 15.957529 15.957688 15.957645 15.957958 15.957189 15.955029 15.955228 2.485615 2.386893 2.814936 1.844782 1.999321 1.558280 1.469197 1.565478 1.521495 1.623615 1.516460 1.649834 1.472391 1.629605 1.344789 1.228397 1.353458 1.492508 1.267869 1.194072 1.282285 1.706421 1.397729 1.171524 1.438434 1.174955 1.322469 1.237672 1.342786 1.302977 1.586216 1.499180 1.702888 1.344914 1.455587 1.767661 1.565577 1.801672 2.335388 2.423330 1.989379 2.358350 1.697448 2.262573 2.095381 2.058047 1.189192 1.441013 1.309887 1.247410 1.274262 1.426349 1.293735 1.301172 1.387207 1.177821 1.395225 1.266875 1.156070 1.357028 1.300310 1.312824 1.331350 1.345551 1.107953 1.424231 1.202771 1.711976 1.372691 1.334572 1.334512 1.372046 1.828682 1.515672 1.505068 1.299742 1.470774 1.230108 1.720619 1.380284 1.555353 1.836248 1.423997 1.780519 1.595259 1.581662 1.880854 1.991482 1.604351 1.944792 2.097493 2.136959 2.281512 1.994022 1.887233 2.099057 2.204072 2.151158 2.429631 2.379057 2.403438 2.304765 2.165617 2.842099 3.185020 2.206639 2.016113 2.281835 2.271874 2.234597 2.291642 2.391031 2.376592 2.546072 2.503227 2.528203 2.748444 2.610837 2.753590 2.788428 2.767301 2.869538 2.765485 2.762245 2.635409 2.885378 2.897737 2.754608 2.864499 2.833569 2.752550 2.826400 2.998091 2.796931 2.603158 2.577086 2.576854 2.677443 2.687587 2.749542 2.670861 2.681494 2.636091 2.791549 2.883177 2.925817 2.763320 2.702285 2.736642 3.037515 3.622611 3.029065 3.986708 5.161855 5.117450 4.980878 57.405832 57.406404 57.404832 57.408019 57.413124 57.377528 57.386862 57.386441 57.383866 57.389215 80.073887 80.072632 105.847486 105.846755 105.846273 7.226912518922D+02 PT2399.900S 2017-12-16T04:15:54.000+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 N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.248903 -0.243311 -0.219856 -0.092418 -0.111025 -0.360014 -0.382950 -0.411759 -0.402483 -0.346367 -0.322725 0.230713 -0.806491 0.300976 -0.780713 0.198946 0.212916 0.225181 0.213287 0.226661 0.222421 0.253173 0.221885 0.207333 0.259724 0.236639 0.228922 0.264958 0.232823 0.242367 0.259091 0.244242 0.246757 0.00000 -10.03436 -9.99433 -9.95648 -9.94471 -9.93697 -9.93196 -9.92908 -9.92726 -9.91194 -9.90008 -1.00953 -0.93685 -0.93267 -0.87181 -0.83522 -0.71576 -0.70981 -0.68784 -0.66859 -0.63281 -0.59860 -0.57957 -0.54207 -0.50507 -0.49055 -0.45504 -0.44852 -0.43681 -0.43098 -0.42660 -0.41934 -0.41448 -0.40508 -0.40129 -0.38588 -0.37932 -0.36606 -0.36378 -0.36071 -0.35025 -0.34235 -0.33045 -0.32975 -0.32431 -0.31563 -0.31162 -0.30151 -0.29604 -0.26076 -0.23125 -0.20220 -0.19327 -0.17876 -0.04944 -0.01629 0.03700 0.06982 0.07721 0.08028 0.08669 0.09405 0.10262 0.11271 0.11665 0.11901 0.12318 0.13025 0.13285 0.13348 0.13729 0.14457 0.15275 0.15949 0.16550 0.16812 0.17510 0.17742 0.18409 0.19055 0.19478 0.19966 0.20737 0.21318 0.22140 0.22373 0.23467 0.24441 0.25514 0.25765 0.25933 0.26786 0.27359 0.28850 0.30308 0.31215 0.31920 0.32865 0.33712 0.33863 0.34276 0.34463 0.36358 0.37800 0.39362 0.39922 0.41876 0.42732 0.43890 0.44888 0.45595 0.46871 0.47814 0.49429 0.50088 0.50709 0.53627 0.54782 0.59068 0.62309 0.63225 0.65253 0.67707 0.68950 0.72639 0.75585 0.78354 0.80018 0.80423 0.82509 0.83756 0.84586 0.85411 0.86771 0.88051 0.88848 0.92121 0.92570 0.93961 0.95355 0.96151 0.98220 1.00089 1.01487 1.03910 1.05275 1.05894 1.08311 1.09070 1.10284 1.11538 1.12681 1.13757 1.16290 1.18345 1.19879 1.22713 1.24382 1.25761 1.30283 1.34200 1.43956 1.49521 1.51560 1.62956 1.65723 1.70360 22.35960 22.39909 22.47365 22.51730 22.55912 22.59317 22.60031 22.61539 22.62852 22.66033 31.48232 31.52475 41.49720 41.51589 41.55777 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 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 -18.80977 -18.76308 -18.72177 -14.02838 -14.00463 -10.03436 -9.99433 -9.95648 -9.94471 -9.93697 -9.93196 -9.92908 -9.92726 -9.91194 -9.90008 -1.00953 -0.93685 -0.93267 -0.87181 -0.83522 -0.71576 -0.70981 -0.68784 -0.66859 -0.63281 -0.59860 -0.57957 -0.54207 -0.50507 -0.49055 -0.45504 -0.44852 -0.43681 -0.43098 -0.42660 -0.41934 -0.41448 -0.40508 -0.40129 -0.38588 -0.37932 -0.36606 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13244 0.85926 0.95536 0.88703 1.02677 1.15942 1.22132 0.23301 0.33811 0.44590 1.13252 0.85921 0.97109 0.86381 1.20868 1.09724 1.07112 0.40149 0.28136 0.40697 1.13254 0.85917 0.97569 0.85771 1.25545 1.08633 1.03499 0.41471 0.29973 0.33260 1.15937 0.83095 0.82673 0.74756 0.89509 0.90733 1.21573 0.06615 0.04185 0.40262 1.15921 0.83114 0.82283 0.66911 0.97973 0.95125 1.14767 0.10927 0.07316 0.36524 1.17433 0.81418 0.73275 0.62197 0.87727 0.85376 0.90065 0.07113 0.11639 0.18136 1.17434 0.81420 0.73351 0.62598 0.86772 0.83552 0.92739 0.08539 0.10641 0.19669 1.17429 0.81420 0.73141 0.64886 0.86757 0.83344 0.94424 0.06638 0.10617 0.20370 1.17428 0.81420 0.73131 0.63785 0.88934 0.84420 0.91470 0.07907 0.12366 0.17081 1.17432 0.81422 0.73545 0.62122 0.79348 0.94517 0.90141 0.01799 0.17181 0.16011 1.17446 0.81408 0.75246 0.61667 0.69421 0.96439 0.91223 0.04356 0.19055 0.15206 1.17458 0.81425 0.79373 0.23106 0.82812 0.88958 0.75131 0.08077 0.05142 0.15270 1.17420 0.81431 0.72595 0.71463 0.92874 0.88964 0.91650 0.25455 0.17640 0.19866 1.17470 0.81405 0.81515 0.21833 0.86618 0.78599 0.76840 0.05306 0.07663 0.12428 1.17417 0.81435 0.72774 0.71503 0.87089 0.95222 0.92340 0.15634 0.22137 0.20338 0.50934 0.29751 0.51623 0.27543 0.51466 0.26114 0.51034 0.29319 0.51119 0.26472 0.51625 0.25721 0.50454 0.23486 0.51191 0.26598 0.51124 0.28904 0.51338 0.24145 0.50884 0.24577 0.51716 0.25947 0.50562 0.22588 0.50677 0.26276 0.50688 0.25881 0.50637 0.24158 0.50299 0.25025 0.50248 0.24848 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 N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.258616 -0.293496 -0.248921 -0.093385 -0.108603 -0.343798 -0.367153 -0.390267 -0.379418 -0.335177 -0.314689 0.232477 -0.793583 0.303219 -0.758901 0.193158 0.208342 0.224202 0.196475 0.224088 0.226535 0.260601 0.222114 0.199719 0.245172 0.245392 0.223378 0.268508 0.230467 0.234315 0.252058 0.246757 0.249032 0.00000 1.10201994e+00 -1.60737128e+00 4.76806839e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8011 -4.0855 1.2119 5.0996 -103.4555 -92.2598 -90.1643 10.5191 6.3264 1.5363 -8.1623 3.0334 5.1288 10.5191 6.3264 1.5363 191.8765 -35.6162 -23.0988 -14.4051 -94.9064 14.7966 -2.5640 -10.0978 -5.4607 21.8445 -6489.2302 -634.3637 -257.5010 150.9897 175.6524 -197.9821 45.9084 40.1115 39.5375 -1336.1252 -1130.9655 -150.8343 45.6473 44.8846 -60.1416 0 -726.1189876 5.995E-9 1.307E-5 -6.0684516,2.2552788,3.8131728,7.8206723,4.7035287,1.1421739 C01 [X(C10H18N2O3)] 1.1020199 -1.6073713 0.4768068 @ -0.000012339 -0.000007871 0.000004349 0.000019207 -0.000018698 0.000008699 -0.000001029 0.000004712 0.000016747 0.000008722 0.000018034 0.000036051 0.000019779 -0.000013331 -0.000010605 0.000000894 -0.000008210 -0.000020843 0.000006858 -0.000016149 -0.000015983 -0.000009658 0.000030257 -0.000003453 -0.000001739 -0.000002359 0.000026965 -0.000030589 -0.000010330 -0.000021338 0.000015590 -0.000008457 -0.000013846 -0.000034722 0.000044180 0.000012797 0.000000589 0.000008354 -0.000015910 0.000005607 -0.000006263 -0.000007655 0.000011310 -0.000004340 0.000017122 -0.000000651 -0.000002821 0.000000002 -0.000003310 -0.000001213 -0.000011908 0.000000857 0.000007123 0.000014280 0.000001575 0.000001301 0.000017186 -0.000005071 0.000010294 -0.000008249 -0.000001750 0.000000771 -0.000008727 0.000006093 0.000013368 0.000005387 0.000000792 0.000020562 0.000002375 0.000012438 -0.000016301 0.000007997 0.000008077 -0.000005958 0.000009563 0.000001747 0.000000177 0.000000255 -0.000013663 0.000000823 -0.000011731 -0.000002560 0.000003553 -0.000002634 0.000001411 0.000003599 -0.000006270 -0.000003838 0.000012017 -0.000008478 -0.000003897 -0.000018216 -0.000003757 0.000002659 -0.000015756 -0.000006246 0.000000611 -0.000022851 -0.000002142 196.11859999999996 AuxInfo=1/0/N:13,15,6,7,8,9,10,11,12,14,4,5,2,3,1/E:(3,4)(5,6)/CRV:9.3,10.3,13.1,14.1/rA:33OO1O1NNCCCCCCC3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s1s10;s2s5;s12;s1s3;s14;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000236462 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C10H18N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 196.11859999999996 0 1 AuxInfo=1/0/N:13,15,6,7,8,9,10,11,12,14,4,5,2,3,1/E:(3,4)(5,6)/CRV:9.3,10.3,13.1,14.1/rA:33OO1O1NNCCCCCCC3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s1s10;s2s5;s12;s1s3;s14;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3572.inp" -scrdir="/scratch/" chk=000236462-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 000236462 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 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000275 0.000063 0.071906 0.017781 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.259753e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1010.5143150720 186 432 186 58 58 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 0 196.11859999999996 AuxInfo=1/0/N:13,15,6,7,8,9,10,11,12,14,4,5,2,3,1/E:(3,4)(5,6)/CRV:9.3,10.3,13.1,14.1/rA:33OO1O1NNCCCCCCC3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s1s10;s2s5;s12;s1s3;s14;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.685621 0.000000 2.334394 9.034559 0.000000 3.789220 4.918601 4.443990 0.000000 6.610186 2.325663 7.225828 2.872517 0.000000 4.451325 4.653611 5.640853 1.481953 2.476692 0.000000 4.943089 3.974984 5.071123 1.486211 2.478317 2.445861 0.000000 5.815817 3.707199 6.825419 2.484561 1.473782 1.544599 2.905183 0.000000 6.198335 2.802612 6.350372 2.481149 1.478937 2.901354 1.539791 2.473821 0.000000 2.497567 6.242227 3.268228 1.480392 4.305639 2.476342 2.491033 3.824804 3.828451 0.000000 1.493433 7.384702 2.759561 2.474101 5.247083 3.229592 3.741305 4.461165 4.842347 1.541053 0.000000 7.915081 1.271884 8.535718 4.191798 1.394082 3.648123 3.596677 2.557816 2.488216 5.566969 6.593927 0.000000 8.603972 2.443941 9.546608 5.104770 2.501068 4.156405 4.831327 2.975586 3.876303 6.421612 7.329534 1.530600 0.000000 1.401432 9.358483 1.252606 4.551310 7.421852 5.497150 5.432294 6.822736 6.763443 3.199707 2.457972 8.730532 9.581194 0.000000 2.402334 10.714961 2.466423 5.926966 8.794006 6.738419 6.813110 8.139955 8.196268 4.505430 3.788011 10.071532 10.851510 1.513035 0.000000 4.833311 4.600855 6.091614 2.159112 2.786409 1.120585 2.746937 2.183664 3.334393 2.828414 3.844315 3.658221 4.042232 5.862645 6.977444 0.000000 4.028457 5.653225 5.582100 2.122948 3.422655 1.105548 3.402488 2.172156 3.894117 2.665349 2.909289 4.563844 4.842519 5.246175 6.393606 1.797605 0.000000 4.907605 4.680056 4.525566 2.116111 3.424988 3.394340 1.104746 3.892568 2.169329 2.676455 3.810016 4.496985 5.829230 5.114747 6.517276 3.753571 4.222622 0.000000 5.317934 3.870500 5.542150 2.166715 2.787711 2.753763 1.118516 3.340306 2.177416 2.847715 4.309804 3.603079 4.767429 5.802957 7.058140 2.580300 3.764815 1.800178 0.000000 5.819426 4.302560 6.743895 2.758293 2.119161 2.169436 3.332956 1.109389 2.774132 4.077208 4.385945 3.232009 3.663245 6.801928 8.168079 3.091490 2.458577 4.129375 4.038299 0.000000 6.481355 3.948439 7.723069 3.433730 2.124361 2.178404 3.887426 1.100603 3.420733 4.640485 5.219260 2.683474 2.484776 7.597247 8.831723 2.473878 2.521750 4.925018 4.129963 1.792970 0.000000 7.090213 2.288189 7.036499 3.445401 2.093708 3.877550 2.196178 3.396737 1.101993 4.670202 5.796867 2.513794 4.038787 7.541811 8.955908 4.112617 4.920785 2.565868 2.477902 3.763724 4.207021 0.000000 6.230256 3.499614 6.242434 2.761285 2.120129 3.332182 2.171878 2.774542 1.108371 4.087827 4.801634 3.168915 4.460614 6.747056 8.235267 4.035809 4.137062 2.458444 3.089795 2.614322 3.780397 1.801667 0.000000 2.647820 6.503660 3.828817 2.168703 4.666205 2.621802 3.061341 4.131858 4.422147 1.115969 2.181698 5.793081 6.489830 3.472985 4.509371 2.552465 2.728123 3.421737 3.031493 4.597012 4.753210 5.199583 4.880160 0.000000 2.808723 6.476025 2.739499 2.116086 4.781551 3.378478 2.529537 4.589522 3.992596 1.103899 2.160104 5.996367 7.028464 3.003322 4.327972 3.645548 3.729044 2.275051 2.834529 4.829101 5.490077 4.657135 4.239021 1.789973 0.000000 2.133580 7.528498 2.486054 2.790595 5.429148 3.784584 3.869999 4.761007 4.823117 2.181749 1.102923 6.815577 7.672115 2.608189 4.052327 4.562607 3.575045 3.712429 4.640500 4.476464 5.632245 5.752450 4.554116 3.092296 2.442658 0.000000 2.056483 7.430715 3.770423 2.723312 5.172732 2.976877 4.172428 4.124198 5.059272 2.203893 1.101437 6.493812 7.023545 3.293803 4.434231 3.668259 2.312898 4.472319 4.743609 3.979502 4.720521 6.098362 4.997697 2.598368 3.092991 1.810276 0.000000 9.635722 2.514904 10.506072 6.084489 3.388162 5.203010 5.647003 4.052851 4.620460 7.394114 8.371480 2.133318 1.099657 10.577628 11.845789 5.002709 5.922838 6.594018 5.485769 4.708945 3.578199 4.551702 5.226497 7.436273 7.933186 8.701947 8.102749 0.000000 8.244788 3.165560 9.384370 4.990792 2.849616 3.854895 4.887544 2.987009 4.252762 6.156427 7.084228 2.197801 1.105601 9.289422 10.466616 3.508609 4.453776 5.957075 4.672497 3.861415 2.295963 4.530972 4.955687 6.044733 6.840730 7.576833 6.728212 1.790308 0.000000 8.716873 3.188922 9.739160 5.332674 2.823507 4.320007 5.267468 2.940804 4.227276 6.689632 7.393251 2.199394 1.105259 9.753266 11.043930 4.430992 4.826053 6.246000 5.403662 3.341620 2.312683 4.547667 4.567865 6.845008 7.379980 7.671938 6.966791 1.792250 1.790043 0.000000 2.433430 10.903401 3.342071 6.104167 8.919406 6.690525 7.124508 8.136154 8.494630 4.689199 3.926479 10.169129 10.809059 2.170658 1.099190 6.855840 6.217478 6.990417 7.307191 8.210401 8.711305 9.309263 8.593091 4.493537 4.737680 4.412072 4.341122 11.816839 10.332102 10.979349 0.000000 3.165486 10.921572 2.786383 6.320917 9.151722 7.199482 7.020530 8.634449 8.477961 4.863068 4.458803 10.373730 11.216317 2.148902 1.103574 7.317622 6.984429 6.652106 7.136853 8.760465 9.347600 9.136593 8.605242 4.773270 4.495828 4.744543 5.216598 12.163781 10.816541 11.506676 1.803787 0.000000 3.122128 11.505072 2.814489 6.675119 9.543574 7.535098 7.574703 8.865628 8.893134 5.323656 4.416937 10.861054 11.664329 2.146983 1.104180 7.878483 7.144079 7.203366 7.922567 8.779216 9.585238 9.666336 8.816625 5.465150 5.121316 4.462761 5.018930 12.676675 11.330981 11.793366 1.800209 1.776376 0.000000 C10H18N2O3 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 0 196.11859999999996 AuxInfo=1/0/N:13,15,6,7,8,9,10,11,12,14,4,5,2,3,1/E:(3,4)(5,6)/CRV:9.3,10.3,13.1,14.1/rA:33OO1O1NNCCCCCCC3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s1s10;s2s5;s12;s1s3;s14;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.0354709 0.1917224 0.1813771 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= 8001 NPrTT= 40272 LenC2= 6989 LenP2D= 22873. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 2.45D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 179 179 179 179 179 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -725.770788962406 -725.862604838824 -0.091815876418 -725.919333383231 -0.056728544407 -725.519963335888 0.399370047343 -726.093922125398 -0.573958789510 -726.117511757785 -0.023589632387 -726.118913606267 -0.001401848482 -726.119081901821 -0.000168295554 -726.119114892083 -0.000032990262 -726.119118430787 -0.000003538704 -726.118832852164 0.000285578623 -726.118833438770 -0.000000586606 -726.118833314913 0.000000123857 -726.118833506174 -0.000000191260 -726.118833529931 -0.000000023757 -726.118833530705 -0.000000000774 -726.118833530807 -0.000000000102 -726.118833530808 -0.000000000001 -726.118833530798 0.000000000010 -726.118833531 19 7.226920670558e+02 -3.716482958453e+03 1.257157742795e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626592. IVT= 124948 IEndB= 124948 NGot= 939524096 MDV= 788167013 LenX= 788167013 LenY= 788131976 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= 17391 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= 939523576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154511362. 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= 17391 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= 7.42D-15 1.00D-09 XBig12= 1.71D+02 6.64D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 7.42D-15 1.00D-09 XBig12= 8.32D+01 3.73D+00. 99 vectors produced by pass 2 Test12= 7.42D-15 1.00D-09 XBig12= 2.25D-01 5.49D-02. 99 vectors produced by pass 3 Test12= 7.42D-15 1.00D-09 XBig12= 7.33D-05 9.00D-04. 52 vectors produced by pass 4 Test12= 7.42D-15 1.00D-09 XBig12= 4.11D-09 8.01D-06. 3 vectors produced by pass 5 Test12= 7.42D-15 1.00D-09 XBig12= 2.88D-13 8.63D-08. 1 vectors produced by pass 6 Test12= 7.42D-15 1.00D-09 XBig12= 1.53D-16 1.06D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 452 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 178.145 -0.843 122.570 -1.644 0.047 96.625 237.993 12.407 234.183 -11.668 1.671 164.656 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1681.100S 2017-12-16T04:23:03.000+01:00 -18.80977 -18.76307 -18.72177 -14.02836 -14.00461 -10.03435 -9.99432 -9.95648 -9.94470 -9.93695 -9.93195 -9.92907 -9.92725 -9.91193 -9.90008 -1.00952 -0.93685 -0.93266 -0.87179 -0.83523 -0.71575 -0.70982 -0.68783 -0.66859 -0.63281 -0.59860 -0.57957 -0.54206 -0.50507 -0.49053 -0.45503 -0.44851 -0.43680 -0.43098 -0.42660 -0.41933 -0.41447 -0.40508 -0.40129 -0.38588 -0.37932 -0.36606 -0.36378 -0.36071 -0.35025 -0.34235 -0.33045 -0.32974 -0.32431 -0.31563 -0.31161 -0.30151 -0.29604 -0.26076 -0.23124 -0.20221 -0.19326 -0.17877 -0.04943 -0.01628 0.03701 0.06984 0.07721 0.08028 0.08669 0.09404 0.10262 0.11273 0.11664 0.11901 0.12320 0.13026 0.13286 0.13348 0.13729 0.14457 0.15274 0.15950 0.16549 0.16812 0.17510 0.17743 0.18409 0.19056 0.19478 0.19966 0.20737 0.21319 0.22140 0.22374 0.23468 0.24440 0.25515 0.25765 0.25934 0.26787 0.27361 0.28853 0.30310 0.31217 0.31922 0.32863 0.33714 0.33868 0.34274 0.34463 0.36360 0.37801 0.39364 0.39922 0.41879 0.42734 0.43891 0.44890 0.45597 0.46874 0.47817 0.49431 0.50094 0.50708 0.53628 0.54783 0.59068 0.62311 0.63228 0.65257 0.67708 0.68952 0.72640 0.75588 0.78358 0.80024 0.80433 0.82512 0.83757 0.84592 0.85415 0.86772 0.88059 0.88852 0.92121 0.92573 0.93960 0.95356 0.96150 0.98219 1.00089 1.01487 1.03909 1.05274 1.05893 1.08312 1.09070 1.10284 1.11537 1.12681 1.13758 1.16291 1.18345 1.19878 1.22713 1.24381 1.25761 1.30282 1.34200 1.43955 1.49519 1.51559 1.62956 1.65724 1.70358 22.35960 22.39910 22.47366 22.51730 22.55913 22.59317 22.60031 22.61539 22.62853 22.66034 31.48234 31.52477 41.49721 41.51590 41.55777 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 N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.258617 -0.293530 -0.248937 -0.093092 -0.108369 -0.343923 -0.367150 -0.390516 -0.379583 -0.335014 -0.314769 0.232588 -0.793606 0.303245 -0.758898 0.193070 0.208368 0.224175 0.196451 0.224095 0.226574 0.260608 0.222110 0.199661 0.245151 0.245388 0.223397 0.268505 0.230459 0.234329 0.252062 0.246742 0.249027 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 O O O N N C C C C C C C C C C -0.258617 -0.293530 -0.248937 -0.093092 -0.108369 0.057515 0.053476 0.060153 0.103134 0.109798 0.154016 0.232588 -0.060312 0.303245 -0.011067 0.00000 -9.99977356e-01 -1.73451762e+00 -1.28413555e-01 1.78145269e+02 -8.43431739e-01 1.22569579e+02 -1.64396441e+00 4.68765076e-02 9.66250693e+01 -52.8836 -28.3997 -9.2704 -8.1937 -0.0009 -0.0008 -0.0006 19.2361 27.3534 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 -52.8439 17.1559 26.8451 31.5049 66.9215 78.3492 98.8877 107.5230 164.2087 182.3659 221.3581 262.6668 275.0113 295.6159 325.4316 357.5907 373.3890 408.1289 441.4266 467.2748 481.5795 555.4901 565.5319 579.2052 602.7322 631.2933 700.9084 752.2145 784.6247 806.6437 839.8045 914.5239 947.3874 955.5748 987.9867 998.8301 1002.4439 1028.1010 1045.8762 1047.3803 1058.7900 1068.7524 1080.1191 1106.7820 1142.5094 1155.4608 1194.4291 1196.4566 1199.9430 1233.1015 1254.5291 1274.9210 1290.4160 1295.7369 1320.7715 1333.4129 1349.5497 1358.7609 1366.1399 1373.3395 1383.4854 1392.1139 1421.2549 1448.9624 1449.5085 1455.9542 1456.9344 1457.6719 1459.2974 1463.4668 1467.9559 1479.8338 1486.3774 1593.2129 1645.1398 2850.9154 2875.0592 2904.4626 2973.5390 2983.6653 2987.8379 3008.6738 3035.4183 3039.9640 3048.5666 3057.7591 3073.9349 3091.9718 3096.3304 3101.8273 3117.8417 3130.8523 3140.2222 1.0546 4.3934 4.7242 5.5730 3.9145 3.6829 3.4224 4.1037 1.0935 2.5728 3.1245 4.3285 2.7087 2.1498 2.4357 2.9297 4.4912 2.0567 3.4112 2.6958 3.6951 3.7903 3.3122 3.3478 2.7320 3.3620 3.1001 2.5262 3.2541 1.6076 1.5556 2.5422 5.7887 2.6550 1.7871 2.3317 2.0462 1.6711 1.6674 1.6907 2.3771 2.9105 1.9539 2.4425 2.4241 2.7043 1.3013 3.2634 1.5088 1.6517 1.9568 1.3458 1.2567 1.3321 1.3173 1.2420 1.3235 1.3577 1.4048 1.2137 1.2257 1.4128 2.8244 1.0841 1.0854 1.0714 1.0773 1.0504 1.0737 1.1397 1.0971 1.0622 1.0874 6.5972 9.7269 1.0708 1.0700 1.0699 1.0689 1.0665 1.0382 1.0365 1.0835 1.0624 1.0910 1.0899 1.0984 1.0959 1.0971 1.0924 1.1097 1.0978 1.1012 0.0017 0.0008 0.0020 0.0033 0.0103 0.0133 0.0197 0.0280 0.0174 0.0504 0.0902 0.1760 0.1207 0.1107 0.1520 0.2207 0.3689 0.2018 0.3916 0.3468 0.5049 0.6891 0.6241 0.6617 0.5848 0.7894 0.8973 0.8422 1.1803 0.6163 0.6464 1.2527 3.0611 1.4284 1.0278 1.3706 1.2115 1.0407 1.0746 1.0928 1.5701 1.9587 1.3431 1.7628 1.8643 2.1272 1.0938 2.7524 1.2800 1.4797 1.8145 1.2888 1.2330 1.3177 1.3539 1.3011 1.4202 1.4768 1.5447 1.3487 1.3823 1.6132 3.3614 1.3410 1.3437 1.3381 1.3473 1.3150 1.3472 1.4381 1.3929 1.3705 1.4155 9.8664 15.5106 5.1279 5.2110 5.3176 5.5684 5.5937 5.4609 5.5281 5.8820 5.7849 5.9738 6.0041 6.1152 6.1728 6.1971 6.1927 6.3555 6.3400 6.3978 1.5357 0.4163 0.3493 1.0639 0.7472 4.5229 3.4340 2.0953 0.6930 2.5026 2.1286 2.6899 13.6102 4.0793 16.9289 7.7594 6.9646 2.3680 3.5318 0.2873 4.7711 12.2213 6.1319 2.9324 8.8542 2.8981 1.4866 15.3392 4.5555 1.1011 0.2727 0.2818 71.8215 16.4021 65.6986 11.3442 82.7318 5.1242 12.4301 3.8867 2.3054 4.3340 13.0701 8.2711 75.0789 7.4788 47.0994 305.5874 15.0548 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