Gaussian 09 GINC-KIMIK2027 CBGUSER 000214598 EM64L-G09RevD.01 25-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 276.2047999999998 0 1 AuxInfo=1/0/N:19,16,17,20,13,14,18,8,9,10,11,21,7,5,6,15,12,22,4,3,1,2/E:(2,3)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,22.1/rA:36OO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s5;s5;s5;s6s8;s6s9;s3s4;s7;s7;s12;s13;s14;s15;s16s17;s18;s4s20;s1s2s15;s8;s9;s10;s11;s3;s13;s14;s16;s17;s18;s19;s20;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8923.inp" -scrdir="/scratch/" chk=000214598.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 000214598 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R34 R35 R36 R37 R38 1 1 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 22 36 22 6 12 27 12 21 7 8 9 10 11 13 14 10 23 11 24 25 26 15 16 28 17 29 18 22 19 30 19 31 20 32 33 21 34 35 1.3775 0.9975 1.2215 1.4379 1.38 1.0442 1.391 1.3421 1.4786 1.4054 1.4027 1.4118 1.4031 1.4042 1.4042 1.3923 1.0905 1.3959 1.0908 1.0893 1.0923 1.4371 1.3971 1.0887 1.3971 1.0889 1.4126 1.4529 1.3987 1.0888 1.3987 1.0888 1.3838 1.0962 1.088 1.4145 1.0854 1.1001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 6 6 12 12 7 7 8 3 3 10 5 5 13 5 5 10 5 5 11 6 6 8 6 6 9 3 3 4 7 7 16 7 7 17 12 12 18 13 13 19 14 14 19 15 15 20 16 16 17 18 18 21 4 4 20 1 1 2 1 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 36 12 27 27 21 8 9 9 10 11 11 13 14 14 10 23 23 11 24 24 8 25 25 9 26 26 4 15 15 16 28 28 17 29 29 18 22 22 19 30 30 19 31 31 20 32 32 17 33 33 21 34 34 20 35 35 2 15 15 111.6462 127.5671 115.2633 117.0246 118.951 120.2169 120.3584 119.4247 116.1014 123.5297 120.3135 120.1587 120.1141 119.7272 120.4815 119.7528 119.7633 120.7804 119.7644 119.4532 119.5996 120.6793 119.7201 119.3971 120.9244 119.677 119.1019 120.3893 120.5085 119.9816 119.9017 120.115 119.9828 119.8777 120.1379 118.2538 121.4653 120.2799 120.2106 119.8329 119.9565 120.2099 119.8324 119.9578 120.5202 118.5719 120.9079 119.8877 120.0564 120.0559 118.2522 121.4679 120.28 123.5132 115.6674 120.8194 118.2441 113.0017 128.754 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D80 D81 D82 D83 D84 D85 D86 36 36 12 12 27 27 6 6 27 27 21 21 12 12 8 8 9 9 7 7 9 9 7 7 8 8 3 3 11 11 3 3 10 10 5 5 14 14 5 5 13 13 5 5 23 23 5 5 24 24 3 3 4 4 7 7 28 28 7 7 29 29 12 12 22 22 12 12 18 18 13 13 30 30 14 14 31 31 15 15 32 32 18 18 34 34 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 6 6 6 6 12 12 12 12 12 12 21 21 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 2 15 10 11 10 11 4 15 4 15 3 15 20 35 13 14 13 14 10 23 10 23 11 24 11 24 8 25 8 25 9 26 9 26 16 28 16 28 17 29 17 29 6 25 6 25 6 26 6 26 18 22 18 22 19 30 19 30 19 31 19 31 20 32 20 32 1 2 1 2 17 33 17 33 16 33 16 33 21 34 21 34 4 35 4 35 0.0967 179.9199 -151.9774 30.7262 23.4789 -153.8175 -1.6471 178.1446 -177.0342 2.7576 179.7103 -0.0812 0.3175 -179.7349 -56.9142 123.0868 123.0883 -56.9108 -179.7229 -0.2876 0.2746 179.71 -179.8744 -0.3787 0.1281 179.6237 -177.6031 2.7622 -0.2137 -179.8484 177.796 -2.6439 0.6085 -179.8314 -179.9316 -0.3956 0.0675 179.6034 -179.9269 -0.3775 0.0741 179.6235 -0.2306 179.4077 -179.6659 -0.0276 -0.5661 179.8682 179.9367 0.371 179.979 -0.3865 -0.2322 179.4023 -0.1417 179.8158 -179.6767 0.2808 -0.1421 179.8167 -179.6903 0.2685 0.3242 -179.7878 -179.3147 0.5733 178.8496 -1.3501 -1.5232 178.277 0.074 -179.9271 -179.8834 0.1154 0.0683 -179.9306 -179.8905 0.1106 -0.1097 179.8544 -179.9951 -0.0309 -0.2247 179.8303 179.8108 -0.1343 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 193 216 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 36 36 36 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= 12880 NPrTT= 66934 LenC2= 10461 LenP2D= 33449. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 6.05D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00526 0.00694 0.01429 0.01533 0.01655 0.01704 0.01727 0.01751 0.01847 0.01876 0.01980 0.01989 0.02011 0.02036 0.02045 0.02053 0.02066 0.02074 0.02085 0.02088 0.02090 0.02100 0.02105 0.02106 0.02112 0.02114 0.02118 0.02120 0.02145 0.02191 0.02261 0.04580 0.06382 0.13906 0.15792 0.15906 0.15986 0.15992 0.15994 0.15998 0.15999 0.16000 0.16000 0.16001 0.16004 0.16038 0.16070 0.21708 0.21960 0.22000 0.22075 0.22325 0.22991 0.23324 0.23471 0.23823 0.24615 0.24885 0.24954 0.25005 0.25018 0.26039 0.33630 0.33805 0.34079 0.34323 0.34738 0.34765 0.34846 0.34896 0.34930 0.34950 0.34953 0.35027 0.35189 0.35396 0.36321 0.37658 0.40189 0.40917 0.41265 0.41472 0.41597 0.42068 0.42649 0.43529 0.44408 0.44826 0.45175 0.45355 0.45669 0.45758 0.45898 0.46353 0.47820 0.47851 0.48582 0.48973 0.54645 0.57946 0.77742 0.82144 RFO step: Lambda=-5.79572638D-08. 1 2 0.00047461 0.00000011 0.00000013 0.00000011 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 R34 R35 R36 R37 R38 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 D80 D81 D82 D83 D84 D85 D86 2.64354 1.87918 2.40445 2.68088 2.60509 1.96064 2.60351 2.55948 2.81462 2.68939 2.68645 2.69213 2.68612 2.69005 2.68991 2.65316 2.07029 2.66072 2.07115 2.07358 2.05996 2.75290 2.66637 2.07124 2.66635 2.07094 2.68002 2.77097 2.67295 2.07117 2.67297 2.07112 2.65565 2.06600 2.07046 2.67902 2.06491 2.07274 1.89412 2.29335 2.02356 1.96628 2.07189 2.11666 2.12114 2.04538 2.02599 2.18518 2.07201 2.11253 2.11305 2.05761 2.11742 2.08911 2.07617 2.13502 2.08311 2.06457 2.10763 2.08655 2.08895 2.08890 2.07433 2.11990 2.08676 2.08604 2.11038 2.11355 2.08584 2.08330 2.11340 2.08586 2.08344 2.06268 2.11656 2.10395 2.10000 2.08865 2.09448 2.10018 2.08849 2.09445 2.09913 2.06618 2.11787 2.08164 2.10075 2.10080 2.05275 2.12500 2.10543 2.16954 2.01165 2.10200 2.09532 1.99064 2.19723 -0.00003 -3.14139 3.13897 -0.00234 -0.00052 3.14135 0.00178 -3.13928 3.14132 0.00026 -3.13992 0.00114 -0.00017 3.14128 -0.55492 2.58691 2.58511 -0.55625 3.14034 -0.03514 0.00024 3.10795 -3.13989 -0.03262 0.00020 3.10748 -3.14074 0.01197 0.00059 -3.12989 3.14115 0.01013 -0.00015 -3.13118 3.14038 -0.03523 -0.00144 3.10615 3.13978 -0.03547 -0.00159 3.10635 -0.00064 3.12982 -3.10859 0.02187 -0.00025 3.13050 -3.10787 0.02288 3.13974 -0.00134 -0.00131 3.14079 0.00293 3.13303 -3.10470 0.02539 0.00316 3.13295 -3.10483 0.02496 0.00051 -3.14097 -3.14159 0.00011 -3.14133 0.00051 0.00079 -3.14055 -0.00136 3.14028 -3.13142 0.01022 -0.00165 3.13990 -3.13140 0.01015 0.00039 -3.14119 -3.14131 0.00029 -0.00061 3.14114 3.14098 -0.00046 -0.00001 0.00001 0.00005 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 -0.00007 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00003 0.00003 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00004 -0.00004 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00003 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00001 0.00002 0.00003 0.00000 0.00000 -0.00002 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0.00039 0.00053 0.00003 -0.00017 -0.00008 -0.00028 -0.00004 -0.00007 0.00007 0.00004 0.00007 0.00004 0.00015 0.00012 -0.00007 -0.00039 -0.00017 -0.00048 0.00007 -0.00004 -0.00006 -0.00017 -0.00010 -0.00016 0.00003 -0.00002 -0.00003 0.00000 0.00017 0.00020 0.00006 0.00038 0.00009 0.00042 -0.00005 -0.00008 0.00049 0.00045 0.00004 0.00000 0.00015 0.00011 0.00002 0.00000 0.00008 0.00006 -0.00028 -0.00010 -0.00024 -0.00006 0.00001 -0.00016 -0.00002 -0.00020 0.00002 -0.00002 0.00006 0.00001 -0.00005 0.00000 -0.00002 0.00002 -0.00002 -0.00002 -0.00020 -0.00020 0.00014 0.00003 0.00014 0.00003 2.64353 1.87920 2.40457 2.68082 2.60506 1.96072 2.60348 2.55951 2.81468 2.68941 2.68645 2.69213 2.68613 2.69007 2.68991 2.65308 2.07025 2.66064 2.07113 2.07358 2.05998 2.75294 2.66631 2.07120 2.66630 2.07091 2.67999 2.77077 2.67290 2.07115 2.67292 2.07110 2.65564 2.06600 2.07045 2.67896 2.06489 2.07274 1.89391 2.29342 2.02352 1.96624 2.07189 2.11668 2.12108 2.04542 2.02594 2.18518 2.07207 2.11252 2.11301 2.05766 2.11739 2.08905 2.07625 2.13502 2.08300 2.06467 2.10762 2.08651 2.08900 2.08886 2.07423 2.12005 2.08690 2.08592 2.11036 2.11350 2.08576 2.08342 2.11336 2.08577 2.08357 2.06270 2.11657 2.10392 2.09997 2.08873 2.09443 2.10015 2.08857 2.09441 2.09911 2.06622 2.11786 2.08172 2.10070 2.10076 2.05277 2.12496 2.10545 2.16954 2.01160 2.10205 2.09511 1.99081 2.19727 -0.00005 -3.14157 3.13910 -0.00230 -0.00048 3.14130 0.00160 -3.13894 3.14123 0.00069 -3.13976 0.00076 -0.00011 3.14144 -0.55464 2.58732 2.58551 -0.55572 3.14036 -0.03531 0.00016 3.10767 -3.13993 -0.03269 0.00027 3.10751 -3.14067 0.01201 0.00074 -3.12977 3.14108 0.00973 -0.00032 -3.13166 3.14045 -0.03527 -0.00150 3.10597 3.13968 -0.03562 -0.00156 3.10632 -0.00067 3.12982 -3.10843 0.02207 -0.00019 3.13088 -3.10778 0.02329 3.13970 -0.00142 -0.00083 3.14124 0.00297 3.13303 -3.10455 0.02551 0.00318 3.13295 -3.10475 0.02502 0.00024 -3.14107 3.14136 0.00005 -3.14131 0.00035 0.00077 -3.14075 -0.00134 3.14025 -3.13136 0.01023 -0.00170 3.13990 -3.13143 0.01017 0.00037 -3.14121 -3.14152 0.00009 -0.00046 3.14117 3.14112 -0.00043 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000013 0.002074 0.000475 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.698138e-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 R34 R35 R36 R37 R38 1 1 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 22 36 22 6 12 27 12 21 7 8 9 10 11 13 14 10 23 11 24 25 26 15 16 28 17 29 18 22 19 30 19 31 20 32 33 21 34 35 1.3989 0.9944 1.2724 1.4187 1.3786 1.0375 1.3777 1.3544 1.4894 1.4232 1.4216 1.4246 1.4214 1.4235 1.4234 1.404 1.0955 1.408 1.096 1.0973 1.0901 1.4568 1.411 1.0961 1.411 1.0959 1.4182 1.4663 1.4145 1.096 1.4145 1.096 1.4053 1.0933 1.0956 1.4177 1.0927 1.0968 -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 = -0.0001|-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 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 22 6 6 12 12 7 7 8 3 3 10 5 5 13 5 5 10 5 5 11 6 6 8 6 6 9 3 3 4 7 7 16 7 7 17 12 12 18 13 13 19 14 14 19 15 15 20 16 16 17 18 18 21 4 4 20 1 1 2 1 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 36 12 27 27 21 8 9 9 10 11 11 13 14 14 10 23 23 11 24 24 8 25 25 9 26 26 4 15 15 16 28 28 17 29 29 18 22 22 19 30 30 19 31 31 20 32 32 17 33 33 21 34 34 20 35 35 2 15 15 108.5248 131.3993 115.9412 112.6594 118.7104 121.2758 121.5323 117.1919 116.0808 125.2015 118.7176 121.0389 121.069 117.8921 121.3194 119.6972 118.9556 122.3276 119.3532 118.291 120.7583 119.5506 119.688 119.6852 118.8505 121.4614 119.5625 119.5216 120.9159 121.0973 119.51 119.3644 121.0887 119.5112 119.3723 118.1827 121.27 120.5473 120.321 119.6709 120.0048 120.3316 119.6617 120.0032 120.2714 118.3836 121.345 119.269 120.364 120.3671 117.614 121.7535 120.6325 124.3055 115.2588 120.4357 120.0528 114.0555 125.8918 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D79 D80 D81 D82 D83 D84 D85 36 36 12 12 27 27 6 6 27 27 21 21 12 12 8 8 9 9 7 7 9 9 7 7 8 8 3 3 11 11 3 3 10 10 5 5 14 14 5 5 13 13 5 5 23 23 5 5 24 24 3 3 4 4 7 7 28 28 7 7 29 29 12 12 22 22 12 12 18 18 13 13 30 30 14 14 31 31 15 15 32 32 18 18 34 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 22 22 6 6 6 6 12 12 12 12 12 12 21 21 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 2 15 10 11 10 11 4 15 4 15 3 15 20 35 13 14 13 14 10 23 10 23 11 24 11 24 8 25 8 25 9 26 9 26 16 28 16 28 17 29 17 29 6 25 6 25 6 26 6 26 18 22 18 22 19 30 19 30 19 31 19 31 20 32 20 32 1 2 1 2 17 33 17 33 16 33 16 33 21 34 21 34 4 35 4 -0.0019 -179.9886 179.8496 -0.1342 -0.0299 179.9863 0.102 -179.8676 179.9845 0.0149 -179.904 0.0651 -0.0097 179.9818 -31.7944 148.2188 148.116 -31.8708 179.9281 -2.0136 0.014 178.0722 -179.9024 -1.8687 0.0116 178.0452 -179.9511 0.6859 0.0337 -179.3292 179.9748 0.5801 -0.0086 -179.4033 179.9303 -2.0183 -0.0824 177.969 179.896 -2.0322 -0.0913 177.9806 -0.0369 179.3252 -178.1093 1.2529 -0.0141 179.3643 -178.0677 1.3107 179.894 -0.0766 -0.0752 179.9542 0.1678 179.5092 -177.8864 1.455 0.1809 179.5048 -177.8936 1.4303 0.0295 -179.9643 180.0003 0.0065 -179.9847 0.0295 0.0454 -179.9404 -0.0778 179.9246 -179.4169 0.5854 -0.0945 179.9032 -179.4161 0.5816 0.0224 -179.977 -179.9839 0.0166 -0.0347 179.9742 179.9648 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 276.2047999999998 AuxInfo=1/0/N:19,16,17,20,13,14,18,8,9,10,11,21,7,5,6,15,12,22,4,3,1,2/E:(2,3)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,22.1/rA:36OO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s5;s5;s5;s6s8;s6s9;s3s4;s7;s7;s12;s13;s14;s15;s16s17;s18;s4s20;s1s2s15;s8;s9;s10;s11;s3;s13;s14;s16;s17;s18;s19;s20;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.232063 0.000000 4.258640 2.754796 0.000000 4.814270 4.365595 2.388868 0.000000 8.475255 6.667809 4.237711 5.208710 0.000000 5.691973 4.036949 1.437875 2.934402 2.802550 0.000000 9.948274 8.103026 5.715992 6.573948 1.478583 4.281129 0.000000 7.749834 5.782250 3.704134 5.220288 1.405373 2.423481 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 34 H 1S 2S 35 H 1S 2S 36 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13228 0.85947 0.94700 0.88292 1.08971 1.10862 1.27211 0.30447 0.33278 0.51606 1.13241 0.85928 0.96504 0.85242 1.21982 1.15019 1.05035 0.37379 0.28823 0.38913 1.15910 0.83113 0.81676 0.77894 0.95857 1.01033 1.15276 0.12306 0.18594 0.46618 1.15969 0.83037 0.88221 0.73965 1.15568 0.92173 0.86878 0.27602 -0.07244 0.30780 1.17431 0.81385 0.75389 0.43210 0.91591 0.88367 0.82559 -0.12496 -0.09098 0.07468 1.17438 0.81408 0.76399 0.32411 0.80510 0.91877 0.85400 -0.10214 -0.06482 0.04312 1.17433 0.81383 0.75585 0.42883 0.91712 0.90809 0.79282 -0.12504 -0.13758 0.15347 1.17436 0.81397 0.75160 0.54108 0.92981 0.87883 0.82084 0.09730 0.17692 0.21112 1.17436 0.81394 0.75085 0.55967 0.92798 0.88138 0.81912 0.07619 0.20461 0.21333 1.17432 0.81404 0.74789 0.55311 0.93094 0.88490 0.82470 0.12869 0.19263 0.21212 1.17434 0.81400 0.75387 0.52879 0.93824 0.88474 0.81271 0.04668 0.15522 0.21103 1.17439 0.81397 0.76927 0.31971 0.89774 0.86461 0.78609 0.07350 0.03003 0.17976 1.17436 0.81398 0.75258 0.54019 0.92637 0.91020 0.79167 0.06884 0.20713 0.23043 1.17436 0.81398 0.75269 0.54046 0.93193 0.90487 0.79125 0.09381 0.17767 0.23077 1.17418 0.81398 0.74417 0.43347 0.91184 0.89124 0.86352 -0.09694 -0.04229 0.25855 1.17439 0.81412 0.75582 0.50851 0.92921 0.90844 0.78315 0.03660 0.09710 0.21985 1.17439 0.81411 0.75576 0.50910 0.92587 0.91213 0.78280 0.00045 0.13548 0.21833 1.17441 0.81399 0.76111 0.53576 0.95936 0.93367 0.71375 0.16575 -0.03143 0.20364 1.17439 0.81415 0.75526 0.51867 0.94278 0.89452 0.78443 0.14778 0.01615 0.19710 1.17431 0.81417 0.75022 0.50427 0.92287 0.93301 0.79353 0.03001 0.02817 0.25455 1.17445 0.81413 0.77395 0.49343 0.90766 0.93917 0.72851 0.15000 0.13161 0.20946 1.17452 0.81381 0.80563 0.18375 0.79730 0.94001 0.75496 0.07051 0.14211 0.16345 0.51785 0.23150 0.51772 0.23210 0.51783 0.23865 0.50850 0.20726 0.46811 0.16288 0.51893 0.23036 0.51868 0.22932 0.51966 0.25141 0.51963 0.25125 0.50957 0.20586 0.51970 0.24836 0.51649 0.24512 0.51490 0.24405 0.46794 0.14469 1.8735 0.0706 0.0271 1.8750 -99.8393 -114.3645 -130.5779 -0.3636 0.4784 -1.7057 15.0879 0.5628 -15.6506 -0.3636 0.4784 -1.7057 58.3842 16.0837 1.5929 27.1094 -17.5080 1.9032 8.8225 -4.0936 1.0877 -18.6400 -10805.9534 -1394.4091 -283.9501 -161.0079 33.3381 68.6488 57.0070 -44.5710 67.0760 -1891.3689 -2251.1438 -293.0512 67.1367 -23.5689 12.5020 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 0 0 0 276.2047999999998 AuxInfo=1/0/N:19,16,17,20,13,14,18,8,9,10,11,21,7,5,6,15,12,22,4,3,1,2/E:(2,3)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,22.1/rA:36OO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s5;s5;s5;s6s8;s6s9;s3s4;s7;s7;s12;s13;s14;s15;s16s17;s18;s4s20;s1s2s15;s8;s9;s10;s11;s3;s13;s14;s16;s17;s18;s19;s20;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.314876 0.000000 4.286750 2.698157 0.000000 4.869580 4.351013 2.381725 0.000000 8.515002 6.543380 4.287618 5.398841 0.000000 5.688382 3.905063 1.418663 2.999453 2.872351 0.000000 9.991390 7.976180 5.776679 6.788145 1.489430 4.361778 0.000000 7.688626 5.551909 3.715713 5.401617 1.423164 2.458973 2.538645 0.000000 8.058919 6.351337 3.781418 4.305960 1.421610 2.446469 2.540488 2.428054 0.000000 6.284636 4.165192 2.412301 4.400172 2.464519 1.424616 3.830858 1.403992 2.803361 0.000000 6.737036 5.193498 2.521500 2.944835 2.478745 1.421434 3.843317 2.825917 1.407991 2.448674 0.000000 3.763324 2.976177 1.378554 1.377721 5.347045 2.549439 6.821818 4.986978 4.551174 3.754264 3.152273 0.000000 10.670738 8.537701 6.605880 7.876851 2.535991 5.240465 1.423513 3.036492 3.777323 4.416777 4.968878 7.761300 0.000000 10.907365 9.005443 6.642204 7.283436 2.536302 5.239424 1.423437 3.777032 3.041635 4.956167 4.427085 7.534724 2.438931 0.000000 2.404025 2.440635 2.449841 2.466300 6.689676 3.826980 8.176597 6.160803 5.983872 4.822762 4.595184 1.456772 9.040925 8.944878 0.000000 12.079342 9.937783 8.000090 9.179344 3.834062 6.620944 2.468210 4.423708 4.963853 5.815396 6.247752 9.132876 1.410980 2.818612 10.433021 0.000000 12.289191 10.343038 8.030109 8.674537 3.834177 6.620059 2.468031 4.962142 4.428753 6.235579 5.825307 8.940741 2.818385 1.410971 10.349710 2.440859 0.000000 2.757928 3.697996 3.724725 2.835232 7.807997 5.010727 9.276076 7.425710 6.935045 6.135285 5.527355 2.466773 10.221094 9.929287 1.418204 11.593251 11.336325 0.000000 12.835055 10.770819 8.636623 9.541354 4.349732 7.222077 2.860302 5.231833 5.235457 6.605641 6.616706 9.666620 2.450855 2.450986 11.033993 1.414464 1.414475 12.110056 0.000000 4.163126 4.885005 4.194060 2.451253 7.827775 5.242321 9.234452 7.699938 6.756676 6.542959 5.392311 2.815508 10.294647 9.719916 2.448581 11.614431 11.107257 1.405311 11.992106 0.000000 4.991977 5.085932 3.610225 1.354419 6.692676 4.352211 8.041935 6.753301 5.520311 5.745685 4.216706 2.350609 9.165090 8.437446 2.777511 10.440888 9.807177 2.414869 10.737598 1.417676 0.000000 1.398900 1.272381 2.897689 3.806665 7.116447 4.292095 8.593899 6.312520 6.677140 4.909744 5.376145 2.547533 9.292175 9.512703 1.466336 10.700303 10.892643 2.505059 11.439872 3.792207 4.243723 0.000000 8.275276 6.034780 4.570885 6.429991 2.184141 3.443072 2.758219 1.095548 3.427982 2.158875 3.921015 5.902735 2.767886 4.073189 6.972366 4.062949 5.045015 8.293920 5.049380 8.669062 7.784379 6.941452 0.000000 8.887406 7.313850 4.669764 4.728567 2.179386 3.429681 2.756010 3.426391 1.096003 3.898933 2.155557 5.239278 4.070644 2.769113 6.695351 5.044009 4.064918 7.500189 5.050164 7.129158 5.794590 7.531057 4.343420 0.000000 5.820517 3.559040 2.609178 4.899985 3.453370 2.185295 4.705757 2.168242 3.900601 1.097291 3.443972 3.978316 5.080423 5.898464 4.762616 6.453635 7.116556 6.156364 7.362555 6.786194 6.192674 4.518901 2.477937 4.996222 0.000000 6.647501 5.442664 2.772791 2.231882 3.468925 2.168891 4.724034 3.915911 2.184685 3.432984 1.090084 2.893178 5.914399 5.102249 4.333279 7.134244 6.475645 5.021425 7.382917 4.647262 3.354965 5.367642 5.010981 2.496726 4.339956 0.000000 3.768352 1.813375 1.037528 3.269440 4.784678 2.092088 6.244851 3.925331 4.538068 2.522763 3.410763 2.019632 6.914666 7.232065 2.515290 8.320593 8.586577 3.923699 9.075619 4.691547 4.369715 2.387193 4.587060 5.509397 2.258471 3.789427 0.000000 10.196759 8.010730 6.322562 7.829752 2.750608 5.050733 2.182843 2.762166 4.064790 4.049948 5.045485 7.550843 1.096055 3.435750 8.737716 2.170001 3.914002 9.979638 3.438513 10.180551 9.146116 8.849100 2.271256 4.569699 4.540872 6.051742 6.497048 0.000000 10.629812 8.869080 6.389569 6.739959 2.751114 5.048971 2.182656 4.066585 2.768938 5.032685 4.058506 7.134458 3.435623 1.095894 8.561695 3.914073 2.169946 9.445581 3.438514 9.129260 7.813157 9.253734 4.573535 2.274296 6.039335 4.564223 7.080999 4.347829 0.000000 12.669806 10.478423 8.713468 10.028634 4.707967 7.376935 3.455963 5.086728 5.904258 6.453057 7.128054 9.896606 2.173283 3.914580 11.145341 1.096014 3.436529 12.347877 2.180013 12.440001 11.308372 11.313137 4.552928 6.049313 6.966748 8.048162 8.944529 2.491110 5.010080 0.000000 13.023272 11.153128 8.762390 9.196217 4.708132 7.375545 3.455724 5.903271 5.092714 7.115727 6.461657 9.580047 3.914328 2.173155 11.006597 3.436494 1.095990 11.916815 2.179985 11.588455 10.251622 11.634552 6.050668 4.556231 8.031773 6.989804 9.380322 5.009984 2.490985 4.346214 0.000000 2.363262 3.972245 4.606816 3.928348 8.796191 5.957714 10.275116 8.321579 7.980695 6.985954 6.573220 3.455382 11.175774 10.968535 2.163491 12.561412 12.377031 1.093282 13.121942 2.183714 3.423240 2.700011 9.133440 8.576583 6.880088 6.105960 4.621670 10.881048 10.502514 13.284973 12.974098 0.000000 13.926124 11.849604 9.732180 10.610996 5.445371 8.317715 3.955940 6.302579 6.306468 7.685145 7.695930 10.758502 3.444666 3.444779 12.128883 2.183551 2.183594 13.198624 1.095639 13.060133 11.790748 12.531749 6.056613 6.057925 8.415647 8.436388 10.164322 4.342996 4.342992 2.516409 2.516431 14.213856 0.000000 4.820161 5.851986 5.285665 3.425659 8.824420 6.305820 10.203123 8.758573 7.694643 7.624389 6.363234 3.907193 11.293764 10.619136 3.450235 12.592944 11.990522 2.187500 12.920014 1.092703 2.186876 4.689238 9.741440 7.978441 7.878883 5.539512 5.773575 11.209860 9.978554 13.436045 12.419006 2.549083 13.975895 0.000000 6.068276 6.154847 4.455599 2.074932 6.964931 4.956809 8.209382 7.236093 5.670856 6.380361 4.512988 3.318594 9.401732 8.441362 3.873789 10.604971 9.762119 3.418939 10.775124 2.188214 1.096844 5.339742 8.306360 5.736341 6.957069 3.500825 5.308949 9.490058 7.734058 11.517436 10.107924 4.350060 11.793895 2.530076 0.000000 0.994418 2.357378 4.779922 5.698725 8.862724 6.124140 10.312181 7.907956 8.551794 6.517037 7.291654 4.494038 10.889306 11.302576 3.248827 12.290838 12.659016 3.747359 13.120774 5.152548 5.931643 1.956970 8.377843 9.445688 5.899962 7.323608 4.080946 10.342188 11.097572 12.816779 13.438098 3.329284 14.202069 5.811699 7.017498 0.000000 0.8477771 0.1030892 0.0926691 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= 233 233 233 233 233 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 12880 NPrTT= 66934 LenC2= 10405 LenP2D= 33159. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 4.98D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 232 232 232 232 232 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -952.708305238046 -952.826579092601 -0.118273854555 -952.953880279395 -0.127301186794 -952.151870878981 0.802009400414 -952.966368340230 -0.814497461249 -953.048993279308 -0.082624939078 -953.051273593828 -0.002280314519 -953.051560795994 -0.000287202167 -953.051590181850 -0.000029385855 -953.051606139363 -0.000015957513 -953.051565632662 0.000040506701 -953.051565706140 -0.000000073478 -953.051565879395 -0.000000173255 -953.051565992523 -0.000000113127 -953.051566004601 -0.000000012079 -953.051566005171 -0.000000000570 -953.051566005259 -0.000000000088 -953.051566005291 -0.000000000032 -953.051566005 18 9.491590376270e+02 -5.330691885679e+03 1.873468729168e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604236. IVT= 206110 IEndB= 206110 NGot= 939524096 MDV= 462638861 LenX= 462638861 LenY= 462576916 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.37072988e-01 2.77828700e-02 1.06555641e-02 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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.029951803 0.000915901 -0.000145576 -0.053756969 -0.048636111 0.005726192 -0.009605258 -0.002304523 0.001221594 -0.008574204 -0.014161393 0.000817264 -0.010517887 0.000686745 0.000781138 0.021036659 -0.007427806 0.002319066 0.010123322 -0.001098096 0.000215806 -0.003839567 -0.007052032 0.000808808 0.000109048 0.005661438 -0.000187413 0.003411005 -0.002071456 -0.000249897 0.004401558 0.010751606 -0.007927518 -0.004181743 0.006210196 -0.001902242 0.000132586 -0.006329736 0.000273117 0.001545985 0.006265168 -0.000153139 -0.000673925 0.003909958 -0.000537433 -0.005974572 -0.008190407 -0.003266517 -0.004180729 0.009244076 0.003124273 0.010531040 -0.010939363 0.001413040 -0.010661834 0.001111783 -0.000099103 -0.000793975 0.015289519 -0.001791576 0.002161634 0.004847273 -0.000154339 0.033115835 0.030664608 -0.003358999 -0.002444537 -0.001635675 0.001775613 -0.001837984 0.001769786 -0.002022147 0.003547182 -0.002776902 0.002222893 0.001001639 -0.002562238 0.002459669 0.004122618 0.011497349 -0.000771837 0.002733149 -0.003554105 -0.001853676 0.003263019 0.002807279 0.001836721 -0.002972145 -0.003511529 -0.001898056 -0.002195104 0.004046249 0.001858883 -0.002573731 -0.000238916 0.000087087 -0.005350057 0.000563386 -0.000053250 0.003572993 0.003924968 -0.000450211 0.000616200 -0.001828189 0.000399172 -0.005243053 0.004151189 -0.000517405 0.053756969 0.010116629 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -953.066080321028 -953.066158627900 -0.000078306872 -953.066158780122 -0.000000152222 -953.066158884304 -0.000000104182 -953.066158968712 -0.000000084408 -953.066158978473 -0.000000009761 -953.066158978777 -0.000000000304 -953.066158978812 -0.000000000035 -953.066158978836 -0.000000000024 -953.066158979 9 9.483730099965e+02 -5.301323235952e+03 1.859139336832e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604236. IVT= 206110 IEndB= 206110 NGot= 939524096 MDV= 462638861 LenX= 462638861 LenY= 462576916 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 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 O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.823421 -18.781305 -14.039452 -14.008380 -10.053046 -10.001308 -9.955952 -9.952428 -9.944100 -9.939097 -9.921403 -9.914176 -9.911205 -9.906794 -9.904718 -9.903822 -9.903716 -9.902903 -9.901777 -9.901649 -9.901434 -9.895421 -1.030108 -0.948446 -0.908237 -0.853669 -0.784267 -0.765814 -0.757768 -0.718652 -0.692728 -0.677164 -0.669139 -0.653373 -0.628586 -0.594803 -0.577054 -0.557606 -0.551513 -0.532168 -0.522061 -0.492765 -0.485913 -0.482944 -0.466985 -0.451868 -0.430040 -0.424526 -0.418598 -0.418418 -0.403457 -0.390489 -0.387810 -0.384285 -0.378777 -0.377364 -0.373831 -0.366577 -0.360361 -0.346603 -0.343158 -0.335821 -0.325263 -0.307982 -0.300432 -0.298925 -0.289503 -0.288162 -0.272370 -0.252971 -0.252644 -0.225268 -0.222812 -0.220064 -0.217993 -0.179221 -0.106601 -0.067890 -0.040605 -0.038581 -0.031352 -0.016062 0.005807 0.028210 0.086260 0.087345 0.093499 0.097955 0.102947 0.105316 0.117935 0.122200 0.126846 0.134232 0.134958 0.143196 0.144491 0.151923 0.156309 0.164416 0.172189 0.186313 0.187669 0.194882 0.202097 0.217143 0.218512 0.220892 0.224722 0.234292 0.242836 0.248617 0.253043 0.261219 0.265009 0.267749 0.276626 0.280601 0.285877 0.288081 0.295470 0.306979 0.311660 0.314173 0.325577 0.331309 0.334790 0.340923 0.342004 0.344941 0.355658 0.357274 0.359005 0.364158 0.366331 0.376474 0.380394 0.385941 0.387181 0.391008 0.393138 0.393973 0.398515 0.399597 0.403110 0.417532 0.420007 0.421920 0.430951 0.435342 0.445987 0.455493 0.458891 0.461017 0.472943 0.479487 0.491490 0.496234 0.506225 0.515681 0.533598 0.541429 0.542436 0.561365 0.574796 0.591955 0.593213 0.601040 0.609692 0.621349 0.622854 0.632490 0.639733 0.644082 0.656605 0.661443 0.665040 0.678362 0.688715 0.705979 0.743261 0.771467 0.775864 0.784899 0.789514 0.807146 0.811057 0.836811 0.872861 0.891471 0.900420 0.908780 0.927558 0.934298 0.937641 0.946235 0.964211 0.973968 0.991758 1.000720 1.016766 1.035362 1.037519 1.063729 1.076722 1.092099 1.100729 1.130538 1.146635 1.158783 1.175902 1.194452 1.217735 1.253884 1.266541 1.295154 1.317498 1.318758 1.353538 1.387367 1.438771 1.483089 1.486736 1.557099 1.624887 1.716289 22.256984 22.317207 22.442342 22.452760 22.536986 22.550067 22.558505 22.582602 22.584156 22.614585 22.634588 22.652970 22.682860 22.714063 22.719192 22.736724 22.775771 22.799946 31.507364 31.560122 41.453926 41.531491 29.116128 29.117267 22.043799 22.045285 15.956783 15.956015 15.955674 15.956764 15.953227 15.954693 15.954824 15.954429 15.954023 15.954159 15.954369 15.955823 15.955562 15.956296 15.954083 15.954615 15.954676 15.953655 2.492373 2.787335 1.899486 1.902706 1.504370 1.558980 1.681327 1.672144 1.666619 1.581573 1.622166 1.721641 1.748840 1.621486 1.619348 1.552566 1.578921 1.532969 1.520300 1.360084 1.450129 1.568036 1.140412 1.872291 1.340894 1.394948 1.375007 1.851327 1.538777 1.308576 1.402106 1.376557 1.462052 1.489756 1.319883 1.239180 1.398302 2.070214 1.098802 1.495988 1.032429 1.326230 1.183006 1.497334 1.770665 1.941266 1.423848 2.175569 1.516865 1.131085 1.138693 1.438295 1.802537 1.478065 1.832827 1.552859 1.614003 1.355751 1.411831 1.954445 1.625118 1.605721 1.742487 1.497774 1.394392 1.875882 1.372568 1.255799 1.521499 1.641396 1.576216 1.263450 1.380613 1.911775 1.276548 1.570471 1.844831 1.474372 1.636870 1.358652 1.299616 1.478159 1.508870 1.643710 1.161529 1.129440 1.088507 1.216983 1.468411 1.650267 1.423384 1.578383 1.217600 1.583196 1.663567 1.299934 1.452599 1.325419 1.907082 1.556734 1.441633 1.662001 1.793460 1.593890 1.418107 1.512970 1.401668 1.348467 1.604947 1.567998 1.581386 1.625633 1.900772 1.860421 1.743363 1.711393 1.988709 1.725205 1.947799 1.765242 1.996522 2.170645 2.131170 1.989030 2.050153 1.667459 1.855064 2.054035 2.258889 2.356623 2.289676 1.848078 1.926959 1.672138 1.779374 2.470238 1.941484 1.754392 1.950847 2.259634 2.177131 2.333457 2.924105 2.174338 2.298256 2.419435 2.398314 3.083617 2.326746 2.527098 2.429062 3.461586 2.539807 2.183387 2.070278 2.132658 2.312637 2.504457 2.726598 2.472162 2.316353 2.397777 2.653997 2.519044 2.521675 2.528984 2.802078 2.834781 2.735517 2.764278 2.852968 2.903647 2.802740 2.876511 2.956347 2.904825 2.966035 2.962293 2.778552 3.005009 2.875721 3.027821 2.739532 2.983754 2.883677 2.611875 2.846760 2.787448 2.522241 2.672815 3.014754 2.751136 2.855029 2.834046 2.689515 2.755949 3.298982 2.848003 3.495655 3.081165 2.969688 3.977511 4.718887 5.191883 57.410975 57.409727 57.406052 57.405804 57.402020 57.410915 57.406525 57.406214 57.403955 57.400691 57.398663 57.394312 57.396838 57.388519 57.394721 57.397624 57.383903 57.378943 80.070923 80.070459 105.852469 105.841127 9.483730099965D+02 PT3622S 2017-11-25T04:08:16.000+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 34 35 36 O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.445414 -0.280675 -0.482776 -0.069497 0.341934 0.469415 0.318286 -0.395828 -0.421434 -0.463346 -0.319619 0.090907 -0.415753 -0.411796 0.048276 -0.227175 -0.228433 -0.230017 -0.245216 -0.205115 -0.322361 0.153949 0.250643 0.250175 0.243524 0.284240 0.369019 0.250719 0.252005 0.228933 0.229115 0.284572 0.231936 0.238390 0.241047 0.387372 0.00000 -10.00131 -9.95595 -9.95243 -9.94410 -9.93910 -9.92140 -9.91418 -9.91121 -9.90679 -9.90472 -9.90382 -9.90372 -9.90290 -9.90178 -9.90165 -9.90143 -9.89542 -1.03011 -0.94845 -0.90824 -0.85367 -0.78427 -0.76581 -0.75777 -0.71865 -0.69273 -0.67716 -0.66914 -0.65337 -0.62859 -0.59480 -0.57705 -0.55761 -0.55151 -0.53217 -0.52206 -0.49277 -0.48591 -0.48294 -0.46699 -0.45187 -0.43004 -0.42453 -0.41860 -0.41842 -0.40346 -0.39049 -0.38781 -0.38429 -0.37878 -0.37736 -0.37383 -0.36658 -0.36036 -0.34660 -0.34316 -0.33582 -0.32526 -0.30798 -0.30043 -0.29893 -0.28950 -0.28816 -0.27237 -0.25297 -0.25264 -0.22527 -0.22281 -0.22006 -0.21799 -0.17922 -0.10660 -0.06789 -0.04061 -0.03858 -0.03135 -0.01606 0.00581 0.02821 0.08626 0.08735 0.09350 0.09796 0.10295 0.10532 0.11794 0.12220 0.12685 0.13423 0.13496 0.14320 0.14449 0.15192 0.15631 0.16442 0.17219 0.18631 0.18767 0.19488 0.20210 0.21714 0.21851 0.22089 0.22472 0.23429 0.24284 0.24862 0.25304 0.26122 0.26501 0.26775 0.27663 0.28060 0.28588 0.28808 0.29547 0.30698 0.31166 0.31417 0.32558 0.33131 0.33479 0.34092 0.34200 0.34494 0.35566 0.35727 0.35901 0.36416 0.36633 0.37647 0.38039 0.38594 0.38718 0.39101 0.39314 0.39397 0.39851 0.39960 0.40311 0.41753 0.42001 0.42192 0.43095 0.43534 0.44599 0.45549 0.45889 0.46102 0.47294 0.47949 0.49149 0.49623 0.50623 0.51568 0.53360 0.54143 0.54244 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6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 34 H 1S 2S 35 H 1S 2S 36 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13234 0.85940 0.95180 0.89319 1.09150 1.09296 1.26556 0.32759 0.31544 0.50557 1.13250 0.85921 0.96742 0.87695 1.16346 1.16057 1.05882 0.34797 0.34231 0.40610 1.15909 0.83111 0.81924 0.77175 0.96553 1.03452 1.13154 0.10428 0.19856 0.43952 1.15969 0.83036 0.88211 0.74618 1.14195 0.93133 0.87313 0.26987 -0.04389 0.29017 1.17434 0.81388 0.75272 0.45427 0.90604 0.91213 0.78728 -0.12294 -0.24399 0.18926 1.17438 0.81407 0.76359 0.33206 0.80898 0.94863 0.81415 -0.07647 -0.18113 0.17711 1.17437 0.81386 0.75520 0.45014 0.90730 0.90666 0.78206 -0.11950 -0.16607 0.16225 1.17437 0.81400 0.75012 0.55851 0.92412 0.91920 0.77193 0.09457 0.14111 0.23308 1.17438 0.81395 0.74887 0.58305 0.92483 0.92110 0.76687 0.07338 0.15362 0.24079 1.17434 0.81405 0.74543 0.57623 0.92538 0.90965 0.79233 0.13853 0.15025 0.25554 1.17435 0.81399 0.75074 0.55777 0.93354 0.92378 0.76965 0.03084 0.15270 0.23442 1.17438 0.81398 0.76910 0.31852 0.88988 0.86732 0.79352 0.06881 0.03288 0.17183 1.17438 0.81401 0.75090 0.55853 0.92133 0.90958 0.78133 0.06764 0.18533 0.23175 1.17438 0.81401 0.75107 0.55818 0.92457 0.90623 0.78133 0.08151 0.16871 0.23406 1.17422 0.81401 0.74380 0.45026 0.90844 0.88053 0.85811 -0.09858 -0.04225 0.24808 1.17442 0.81413 0.75463 0.52632 0.92107 0.91119 0.77145 0.03373 0.09588 0.23346 1.17442 0.81413 0.75460 0.52669 0.91861 0.91416 0.77089 0.01230 0.12047 0.23062 1.17444 0.81401 0.76151 0.54597 0.95533 0.92019 0.71820 0.15470 -0.01038 0.19644 1.17442 0.81417 0.75516 0.53015 0.93656 0.89419 0.77153 0.14801 0.00340 0.21662 1.17434 0.81420 0.75005 0.51620 0.92170 0.91627 0.79496 0.04280 0.02685 0.24665 1.17446 0.81413 0.77470 0.49067 0.90005 0.93442 0.73447 0.14270 0.13977 0.20865 1.17461 0.81384 0.80261 0.24057 0.78217 0.91560 0.74857 0.05744 0.13877 0.17257 0.51665 0.24622 0.51662 0.24865 0.51512 0.25087 0.50591 0.18079 0.47075 0.15470 0.51705 0.24757 0.51696 0.24586 0.51633 0.25987 0.51632 0.25973 0.51090 0.20628 0.51601 0.25570 0.51264 0.25026 0.51616 0.24042 0.47074 0.13993 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 34 35 36 O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.435362 -0.315326 -0.455134 -0.080892 0.377011 0.424623 0.333732 -0.381025 -0.400834 -0.481737 -0.341784 0.099780 -0.394787 -0.394048 0.063380 -0.236282 -0.236893 -0.230406 -0.244201 -0.204020 -0.314025 0.153265 0.237122 0.234730 0.234014 0.313300 0.374552 0.235379 0.237181 0.223801 0.223941 0.282820 0.228295 0.237093 0.243418 0.389321 0.00000 9.82910565e-01 2.86215282e-02 -3.05167888e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4983 0.0727 -0.0078 2.4994 -97.9962 -112.2344 -133.7087 -0.0317 0.4789 -0.9895 16.6502 2.4121 -19.0622 -0.0317 0.4789 -0.9895 62.6185 5.9157 -0.8340 26.1980 -13.4606 -1.2929 16.5750 -4.0250 -3.4563 -27.2777 -11143.3692 -1417.8707 -247.0341 -133.9460 32.5284 0.9295 73.8630 -38.5350 107.6569 -1930.3120 -2326.1378 -305.9886 25.3444 -20.3607 -4.7058 0 -953.066159 7.448E-9 2.133E-5 12.3790019,1.7933004,-14.1723024,-0.023532,0.3560643,-0.7356468 C01 [X(C18H14N2O2)] 0.9829106 0.0286215 -0.0030517 @ -0.000002286 -0.000003507 0.000003312 -0.000024984 -0.000046030 0.000021035 0.000001482 0.000021225 -0.000013202 0.000009400 -0.000017234 -0.000013314 0.000022085 0.000004083 -0.000004367 0.000002165 -0.000006853 -0.000010482 -0.000027676 0.000006089 0.000007056 0.000038597 -0.000025514 -0.000006721 0.000035609 0.000002237 0.000007429 -0.000030180 0.000001807 0.000013758 -0.000049495 0.000010925 -0.000018546 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AuxInfo=1/0/N:19,16,17,20,13,14,18,8,9,10,11,21,7,5,6,15,12,22,4,3,1,2/E:(2,3)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,22.1/rA:36OO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s5;s5;s5;s6s8;s6s9;s3s4;s7;s7;s12;s13;s14;s15;s16s17;s18;s4s20;s1s2s15;s8;s9;s10;s11;s3;s13;s14;s16;s17;s18;s19;s20;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000214598 EM64L-G09RevD.01 25-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C18H14N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.2047999999998 0 1 AuxInfo=1/0/N:19,16,17,20,13,14,18,8,9,10,11,21,7,5,6,15,12,22,4,3,1,2/E:(2,3)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,22.1/rA:36OO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s5;s5;s5;s6s8;s6s9;s3s4;s7;s7;s12;s13;s14;s15;s16s17;s18;s4s20;s1s2s15;s8;s9;s10;s11;s3;s13;s14;s16;s17;s18;s19;s20;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27457.inp" -scrdir="/scratch/" chk=000214598-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 000214598 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000137 0.000043 0.063290 0.019598 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.133362e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1540.7447466208 248 584 248 76 76 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 36 36 36 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 0 0 0 276.2047999999998 AuxInfo=1/0/N:19,16,17,20,13,14,18,8,9,10,11,21,7,5,6,15,12,22,4,3,1,2/E:(2,3)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,22.1/rA:36OO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s5;s5;s5;s6s8;s6s9;s3s4;s7;s7;s12;s13;s14;s15;s16s17;s18;s4s20;s1s2s15;s8;s9;s10;s11;s3;s13;s14;s16;s17;s18;s19;s20;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.314875 0.000000 4.286750 2.698157 0.000000 4.869580 4.351013 2.381725 0.000000 8.515001 6.543380 4.287617 5.398841 0.000000 5.688382 3.905063 1.418663 2.999454 2.872350 0.000000 9.991389 7.976180 5.776679 6.788145 1.489431 4.361778 0.000000 7.688626 5.551910 3.715714 5.401617 1.423163 2.458973 2.538644 0.000000 8.058919 6.351336 3.781418 4.305960 1.421610 2.446468 2.540489 2.428054 0.000000 6.284636 4.165192 2.412302 4.400173 2.464519 1.424616 3.830858 1.403992 2.803361 0.000000 6.737035 5.193498 2.521500 2.944836 2.478745 1.421434 3.843317 2.825917 1.407991 2.448674 0.000000 3.763324 2.976177 1.378554 1.377721 5.347045 2.549439 6.821818 4.986979 4.551174 3.754264 3.152274 0.000000 10.670738 8.537700 6.605880 7.876851 2.535991 5.240465 1.423513 3.036491 3.777323 4.416777 4.968878 7.761300 0.000000 10.907366 9.005444 6.642205 7.283437 2.536303 5.239424 1.423438 3.777032 3.041635 4.956168 4.427086 7.534725 2.438931 0.000000 2.404024 2.440635 2.449841 2.466301 6.689676 3.826980 8.176598 6.160804 5.983872 4.822762 4.595184 1.456772 9.040926 8.944879 0.000000 12.079341 9.937783 8.000090 9.179344 3.834062 6.620944 2.468209 4.423707 4.963853 5.815396 6.247751 9.132876 1.410980 2.818611 10.433022 0.000000 12.289191 10.343038 8.030108 8.674538 3.834177 6.620059 2.468031 4.962141 4.428753 6.235579 5.825307 8.940741 2.818385 1.410970 10.349711 2.440859 0.000000 2.757928 3.697997 3.724725 2.835232 7.807996 5.010727 9.276076 7.425710 6.935045 6.135285 5.527356 2.466773 10.221094 9.929288 1.418204 11.593251 11.336325 0.000000 12.835055 10.770818 8.636623 9.541355 4.349732 7.222077 2.860302 5.231832 5.235457 6.605641 6.616706 9.666620 2.450855 2.450986 11.033993 1.414464 1.414475 12.110056 0.000000 4.163126 4.885005 4.194060 2.451253 7.827775 5.242321 9.234452 7.699938 6.756676 6.542959 5.392311 2.815508 10.294647 9.719917 2.448581 11.614431 11.107257 1.405310 11.992106 0.000000 4.991976 5.085931 3.610224 1.354418 6.692676 4.352211 8.041935 6.753300 5.520310 5.745685 4.216706 2.350609 9.165089 8.437446 2.777510 10.440888 9.807177 2.414869 10.737598 1.417676 0.000000 1.398901 1.272381 2.897688 3.806665 7.116446 4.292094 8.593898 6.312520 6.677139 4.909743 5.376144 2.547532 9.292174 9.512703 1.466336 10.700302 10.892642 2.505059 11.439871 3.792207 4.243722 0.000000 8.275276 6.034780 4.570885 6.429992 2.184140 3.443072 2.758219 1.095548 3.427983 2.158875 3.921015 5.902736 2.767886 4.073189 6.972367 4.062949 5.045015 8.293920 5.049380 8.669062 7.784379 6.941451 0.000000 8.887406 7.313850 4.669764 4.728567 2.179386 3.429681 2.756010 3.426390 1.096003 3.898933 2.155557 5.239278 4.070644 2.769113 6.695351 5.044009 4.064918 7.500189 5.050164 7.129158 5.794590 7.531056 4.343420 0.000000 5.820518 3.559041 2.609179 4.899985 3.453369 2.185295 4.705757 2.168242 3.900601 1.097291 3.443972 3.978316 5.080422 5.898464 4.762617 6.453634 7.116556 6.156365 7.362554 6.786194 6.192674 4.518901 2.477937 4.996221 0.000000 6.647501 5.442664 2.772791 2.231882 3.468926 2.168892 4.724034 3.915911 2.184685 3.432985 1.090084 2.893178 5.914399 5.102250 4.333279 7.134244 6.475646 5.021424 7.382918 4.647262 3.354965 5.367641 5.010981 2.496726 4.339957 0.000000 3.768351 1.813375 1.037528 3.269440 4.784677 2.092088 6.244852 3.925332 4.538068 2.522763 3.410763 2.019632 6.914666 7.232066 2.515290 8.320593 8.586577 3.923699 9.075619 4.691547 4.369714 2.387192 4.587061 5.509397 2.258472 3.789428 0.000000 10.196759 8.010731 6.322563 7.829752 2.750607 5.050733 2.182843 2.762165 4.064790 4.049948 5.045485 7.550843 1.096054 3.435750 8.737717 2.170001 3.914001 9.979638 3.438513 10.180552 9.146116 8.849100 2.271256 4.569700 4.540872 6.051743 6.497048 0.000000 10.629811 8.869080 6.389568 6.739959 2.751114 5.048971 2.182656 4.066584 2.768938 5.032685 4.058506 7.134458 3.435623 1.095894 8.561695 3.914073 2.169946 9.445581 3.438514 9.129260 7.813156 9.253733 4.573534 2.274296 6.039334 4.564223 7.080998 4.347829 0.000000 12.669806 10.478423 8.713468 10.028634 4.707967 7.376936 3.455963 5.086728 5.904258 6.453057 7.128054 9.896606 2.173283 3.914580 11.145341 1.096014 3.436529 12.347877 2.180012 12.440001 11.308371 11.313137 4.552928 6.049313 6.966747 8.048163 8.944529 2.491110 5.010080 0.000000 13.023271 11.153128 8.762391 9.196217 4.708132 7.375545 3.455725 5.903270 5.092714 7.115727 6.461657 9.580048 3.914329 2.173155 11.006597 3.436494 1.095990 11.916815 2.179986 11.588455 10.251622 11.634552 6.050668 4.556231 8.031773 6.989804 9.380323 5.009984 2.490985 4.346214 0.000000 2.363263 3.972245 4.606816 3.928348 8.796191 5.957714 10.275116 8.321580 7.980694 6.985954 6.573220 3.455382 11.175774 10.968536 2.163491 12.561412 12.377031 1.093282 13.121942 2.183713 3.423239 2.700011 9.133441 8.576583 6.880088 6.105959 4.621670 10.881049 10.502513 13.284973 12.974098 0.000000 13.926124 11.849604 9.732181 10.610996 5.445371 8.317715 3.955941 6.302579 6.306468 7.685145 7.695930 10.758502 3.444667 3.444778 12.128884 2.183552 2.183594 13.198625 1.095639 13.060134 11.790748 12.531748 6.056613 6.057926 8.415647 8.436389 10.164323 4.342997 4.342992 2.516409 2.516432 14.213856 0.000000 4.820161 5.851987 5.285665 3.425658 8.824420 6.305820 10.203123 8.758573 7.694643 7.624390 6.363234 3.907193 11.293764 10.619137 3.450235 12.592944 11.990521 2.187500 12.920014 1.092703 2.186876 4.689238 9.741440 7.978440 7.878883 5.539511 5.773576 11.209860 9.978553 13.436045 12.419006 2.549083 13.975895 0.000000 6.068276 6.154848 4.455600 2.074932 6.964931 4.956809 8.209382 7.236093 5.670855 6.380362 4.512988 3.318594 9.401732 8.441362 3.873789 10.604971 9.762119 3.418939 10.775124 2.188214 1.096845 5.339742 8.306361 5.736340 6.957070 3.500825 5.308949 9.490058 7.734058 11.517436 10.107924 4.350060 11.793895 2.530075 0.000000 0.994418 2.357378 4.779922 5.698725 8.862724 6.124140 10.312181 7.907957 8.551794 6.517037 7.291654 4.494037 10.889306 11.302576 3.248826 12.290838 12.659017 3.747358 13.120774 5.152547 5.931642 1.956971 8.377844 9.445688 5.899963 7.323608 4.080946 10.342188 11.097572 12.816779 13.438098 3.329284 14.202070 5.811699 7.017498 0.000000 C18H14N2O2 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 0 0 0 276.2047999999998 AuxInfo=1/0/N:19,16,17,20,13,14,18,8,9,10,11,21,7,5,6,15,12,22,4,3,1,2/E:(2,3)(5,6)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,22.1/rA:36OO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s5;s5;s5;s6s8;s6s9;s3s4;s7;s7;s12;s13;s14;s15;s16s17;s18;s4s20;s1s2s15;s8;s9;s10;s11;s3;s13;s14;s16;s17;s18;s19;s20;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8477771 0.1030892 0.0926691 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= 12880 NPrTT= 66934 LenC2= 10405 LenP2D= 33159. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 4.98D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 232 232 232 232 232 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -952.734896676607 -952.846099625127 -0.111202948520 -952.954930884577 -0.108831259450 -952.123363427710 0.831567456868 -952.982253837905 -0.858890410195 -953.061997673458 -0.079743835553 -953.065391183111 -0.003393509653 -953.065978323644 -0.000587140533 -953.066024964773 -0.000046641129 -953.066047797642 -0.000022832869 -953.066114410309 -0.000066612668 -953.066114065720 0.000000344590 -953.066114743504 -0.000000677785 -953.066114842433 -0.000000098929 -953.066114880952 -0.000000038518 -953.066114882407 -0.000000001455 -953.066114882523 -0.000000000116 -953.066114882498 0.000000000025 -953.066114882 18 9.483732813134e+02 -5.301323888744e+03 1.859139745927e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604644. IVT= 206518 IEndB= 206518 NGot= 939524096 MDV= 462638453 LenX= 462638453 LenY= 462576508 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= 30876 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523484 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484408995. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.31D-14 1.00D-09 XBig12= 1.44D+03 2.50D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.31D-14 1.00D-09 XBig12= 2.11D+02 2.98D+00. 108 vectors produced by pass 2 Test12= 1.31D-14 1.00D-09 XBig12= 9.73D-01 1.24D-01. 108 vectors produced by pass 3 Test12= 1.31D-14 1.00D-09 XBig12= 7.21D-04 2.22D-03. 90 vectors produced by pass 4 Test12= 1.31D-14 1.00D-09 XBig12= 1.53D-07 2.94D-05. 18 vectors produced by pass 5 Test12= 1.31D-14 1.00D-09 XBig12= 1.40D-11 3.60D-07. 2 vectors produced by pass 6 Test12= 1.31D-14 1.00D-09 XBig12= 2.05D-15 4.00D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 542 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 262.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 467.588 -8.487 228.805 0.049 -6.784 90.936 806.107 -14.174 521.139 1.011 -18.775 146.309 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2828S 2017-11-25T04:20:10.000+01:00 -18.82342 -18.78130 -14.03945 -14.00836 -10.05304 -10.00130 -9.95594 -9.95243 -9.94410 -9.93910 -9.92140 -9.91417 -9.91121 -9.90679 -9.90472 -9.90382 -9.90371 -9.90290 -9.90178 -9.90164 -9.90143 -9.89542 -1.03010 -0.94844 -0.90823 -0.85367 -0.78427 -0.76581 -0.75777 -0.71865 -0.69273 -0.67716 -0.66914 -0.65337 -0.62858 -0.59480 -0.57705 -0.55760 -0.55151 -0.53217 -0.52206 -0.49276 -0.48591 -0.48294 -0.46698 -0.45187 -0.43004 -0.42452 -0.41859 -0.41842 -0.40346 -0.39049 -0.38781 -0.38428 -0.37878 -0.37736 -0.37383 -0.36658 -0.36036 -0.34660 -0.34316 -0.33582 -0.32526 -0.30798 -0.30043 -0.29892 -0.28950 -0.28816 -0.27237 -0.25297 -0.25264 -0.22527 -0.22281 -0.22006 -0.21798 -0.17922 -0.10660 -0.06789 -0.04060 -0.03858 -0.03135 -0.01606 0.00581 0.02821 0.08626 0.08735 0.09350 0.09796 0.10294 0.10532 0.11794 0.12220 0.12685 0.13423 0.13496 0.14320 0.14450 0.15193 0.15632 0.16443 0.17219 0.18632 0.18767 0.19489 0.20209 0.21715 0.21852 0.22089 0.22473 0.23427 0.24287 0.24862 0.25305 0.26123 0.26504 0.26777 0.27664 0.28059 0.28586 0.28814 0.29549 0.30698 0.31167 0.31419 0.32557 0.33132 0.33479 0.34093 0.34202 0.34495 0.35564 0.35728 0.35903 0.36417 0.36633 0.37650 0.38040 0.38595 0.38720 0.39102 0.39315 0.39400 0.39852 0.39962 0.40313 0.41753 0.42000 0.42194 0.43097 0.43536 0.44599 0.45551 0.45888 0.46101 0.47295 0.47949 0.49149 0.49624 0.50623 0.51569 0.53360 0.54144 0.54244 0.56136 0.57480 0.59193 0.59322 0.60104 0.60970 0.62136 0.62286 0.63250 0.63976 0.64409 0.65661 0.66143 0.66512 0.67835 0.68871 0.70600 0.74327 0.77146 0.77586 0.78489 0.78951 0.80715 0.81105 0.83681 0.87286 0.89146 0.90042 0.90878 0.92757 0.93429 0.93765 0.94623 0.96422 0.97396 0.99175 1.00072 1.01676 1.03539 1.03753 1.06374 1.07672 1.09206 1.10073 1.13054 1.14663 1.15879 1.17591 1.19444 1.21777 1.25390 1.26655 1.29516 1.31750 1.31877 1.35354 1.38737 1.43877 1.48309 1.48675 1.55709 1.62489 1.71629 22.25699 22.31721 22.44235 22.45277 22.53699 22.55007 22.55851 22.58260 22.58416 22.61459 22.63459 22.65297 22.68286 22.71406 22.71919 22.73673 22.77578 22.79995 31.50737 31.56013 41.45393 41.53149 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 34 35 36 O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.435372 -0.315341 -0.455227 -0.080999 0.376978 0.424851 0.333760 -0.381107 -0.400696 -0.481695 -0.342029 0.100027 -0.394726 -0.394082 0.063296 -0.236355 -0.236874 -0.230375 -0.244176 -0.203998 -0.314077 0.153308 0.237123 0.234692 0.234024 0.313310 0.374564 0.235353 0.237171 0.223833 0.223929 0.282816 0.228271 0.237085 0.243421 0.389316 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O N N C C C C C C C C C C C C C C C C C C -0.046056 -0.315341 -0.080663 -0.080999 0.376978 0.424851 0.333760 -0.143984 -0.166004 -0.247672 -0.028718 0.100027 -0.159373 -0.156911 0.063296 -0.012522 -0.012944 0.052441 -0.015905 0.033087 -0.070656 0.153308 0.00000 -9.82042132e-01 4.73273956e-02 6.06802266e-03 4.67588351e+02 -8.48680237e+00 2.28805037e+02 4.93512541e-02 -6.78424362e+00 9.09361573e+01 -5.3918 -3.0867 -0.0007 -0.0005 0.0007 3.9833 26.6713 32.0825 59.1088 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.6142 32.0754 59.1029 72.6029 76.2181 106.6099 122.0167 133.7296 165.6387 195.9109 248.2717 262.6542 279.0849 341.2632 367.7937 396.2819 405.3203 412.9235 422.4496 431.3323 499.5034 507.8656 523.7549 557.5444 572.8839 582.4339 601.6379 614.1157 630.9770 649.7848 695.4587 701.1477 722.3737 733.3143 758.1245 767.3972 771.8241 808.5341 817.1747 827.2883 848.6132 862.4594 886.9879 905.1109 917.4418 956.0159 957.1336 972.0827 985.4741 987.1981 991.9952 992.9647 994.3353 996.4612 1016.7190 1040.4790 1053.7987 1084.3791 1093.5062 1124.2949 1164.8144 1172.6443 1189.6568 1197.0164 1206.4822 1249.7535 1290.5678 1304.9062 1315.9114 1321.0939 1346.7333 1354.3352 1361.7331 1375.8248 1419.5523 1423.8732 1439.3768 1444.6069 1476.5086 1500.7869 1521.4507 1558.1012 1573.5259 1585.5301 1600.4661 1612.3928 1625.1826 1647.6145 3116.9571 3121.0127 3124.8388 3125.7529 3135.6809 3139.6078 3147.2800 3148.7135 3163.9776 3166.9220 3186.8220 3197.0467 3262.5462 3534.8247 5.6373 4.5204 5.9660 5.1402 4.7502 6.2431 5.5304 6.0675 6.9048 5.4464 5.4783 6.0837 5.5868 4.6400 7.1358 8.5271 2.8611 3.0744 4.0265 4.2600 3.3639 7.7249 3.0367 2.5015 1.1979 7.5870 4.8499 6.4879 6.7398 6.4978 6.5023 1.7372 5.6185 3.1491 6.7097 2.5023 2.0232 1.6010 5.6212 1.4845 1.2595 1.4283 1.2187 5.7008 1.4666 1.4101 1.3818 1.4294 1.3739 4.8334 1.3387 5.8333 5.2857 1.4171 2.7744 1.8853 2.3845 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