Gaussian 09 GINC-KIMIK2020 CBGUSER 000132767 EM64L-G09RevD.01 9-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 212.16259999999988 0 1 AuxInfo=1/0/N:15,12,16,17,6,13,14,7,8,9,5,10,4,11,3,2,1/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:31O1NNC3C3CC3C3C3C3C3CC3C3CC3C3HHHHHHHHHHHHHH/rB:;s2;s2;s4;s5;s4;s3s5;s7;s9;s1s2s10;s6;s9;s10;s12;s13;s14s16;s6;s6;s7;s8;s3;s12;s12;s13;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4122.inp" -scrdir="/scratch/" chk=000132767.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000132767 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 16 14 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 8 9 9 10 10 12 12 12 13 13 14 14 15 15 15 16 16 17 11 3 4 11 8 22 5 7 6 8 12 18 19 9 20 21 10 13 11 14 15 23 24 16 25 17 26 27 28 29 17 30 31 1.2253 1.378 1.3767 1.3727 1.3738 1.0113 1.4544 1.3354 1.4812 1.3464 1.5315 1.097 1.0968 1.4723 1.0835 1.0777 1.414 1.3989 1.4965 1.3976 1.5209 1.097 1.0971 1.3964 1.0874 1.3948 1.0863 1.0946 1.0946 1.0946 1.3953 1.0863 1.0864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 2 2 8 2 2 5 4 4 6 5 5 5 12 12 18 4 4 9 3 3 5 7 7 10 9 9 11 1 1 2 6 6 6 15 15 23 9 9 16 10 10 17 12 12 12 27 27 28 13 13 17 14 14 16 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 4 11 11 8 22 22 5 7 7 6 8 8 12 18 19 18 19 19 9 20 20 5 21 21 10 13 13 11 14 14 2 10 10 15 23 24 23 24 24 16 25 25 17 26 26 27 28 29 28 29 29 17 30 30 16 31 31 108.6293 123.7997 127.5519 107.7245 121.3337 121.4259 106.8285 121.3735 131.7967 125.1684 105.9168 128.8869 112.2468 109.3661 109.4154 109.1841 109.2533 107.2464 117.5323 122.7857 119.6819 110.8493 118.8789 130.2495 120.7431 120.1435 119.1134 119.734 120.5021 119.7638 125.7803 121.1569 113.0627 111.7939 110.3516 110.4096 108.4621 108.1899 107.5 120.1711 120.8335 118.9954 119.5873 121.3982 119.0145 110.9617 110.9847 110.2995 108.3028 108.094 108.0932 120.3289 119.8277 119.8434 120.2971 119.8674 119.8355 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 11 11 3 3 11 11 3 3 4 4 2 2 22 22 2 2 7 7 2 2 5 5 4 4 4 8 8 8 4 4 6 6 5 5 5 18 18 18 19 19 19 4 4 20 20 7 7 13 13 7 7 10 10 9 9 14 14 9 9 11 11 6 6 6 23 23 23 24 24 24 9 9 25 25 10 10 26 26 13 13 30 30 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 3 3 3 3 4 4 4 4 11 11 11 11 8 8 8 8 5 5 5 5 7 7 7 7 6 6 6 6 6 6 8 8 8 8 12 12 12 12 12 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 8 22 8 22 5 7 5 7 1 10 1 10 5 21 5 21 6 8 6 8 9 20 9 20 12 18 19 12 18 19 3 21 3 21 15 23 24 15 23 24 15 23 24 10 13 10 13 11 14 11 14 16 25 16 25 1 2 1 2 17 26 17 26 27 28 29 27 28 29 27 28 29 17 30 17 30 16 31 16 31 14 31 14 31 -2.2427 -148.9033 179.2431 32.5825 1.3967 -178.9736 179.8393 -0.531 -1.0689 178.8437 -179.293 0.6197 2.2845 -176.1719 148.908 -29.5484 178.1993 -0.021 -1.3766 -179.597 0.1287 -179.7715 179.6533 -0.2469 -177.7969 -56.4578 60.7421 0.0043 121.3433 -121.4567 -1.3858 176.8431 -179.5168 -1.2879 178.7822 -60.4153 58.2852 57.3389 178.1414 -63.1582 -59.664 61.1385 179.8389 0.0774 -179.9057 179.9809 -0.0023 0.0514 179.9969 -179.9653 -0.0197 179.9764 -0.0051 -0.007 -179.9886 179.5552 -0.362 -0.3908 179.6921 0.0298 -179.983 179.9754 -0.0374 60.1846 -60.2879 179.9415 -61.7107 177.8169 58.0462 -178.0317 61.4958 -58.2749 0.0237 -179.9929 -179.9944 -0.0111 -0.0131 179.9827 179.9994 -0.0048 -0.0136 179.9906 -179.997 0.0072 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 184 186 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 31 31 31 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= 8515 NPrTT= 43764 LenC2= 7615 LenP2D= 25326. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 6.12D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00252 0.00320 0.00489 0.00505 0.01280 0.01489 0.01558 0.01624 0.01749 0.01953 0.02015 0.02081 0.02120 0.02125 0.02137 0.02144 0.02149 0.02155 0.02456 0.02540 0.03606 0.03627 0.04133 0.04164 0.04889 0.05465 0.05560 0.05599 0.08302 0.09817 0.12004 0.12186 0.13164 0.15961 0.15991 0.16000 0.16000 0.16000 0.16005 0.16023 0.16063 0.16312 0.21896 0.22001 0.22036 0.22077 0.22647 0.23209 0.23619 0.24663 0.24818 0.24988 0.25051 0.25421 0.29338 0.30479 0.32103 0.34008 0.34015 0.34039 0.34051 0.34282 0.34284 0.34322 0.34389 0.34812 0.35130 0.35238 0.35245 0.35290 0.35576 0.36267 0.36828 0.38264 0.42072 0.43122 0.43818 0.45138 0.45793 0.46149 0.46508 0.46998 0.48488 0.49476 0.55681 0.57490 0.90810 RFO step: Lambda=-6.17307954D-08. 1 2 3 0.00168033 0.00000253 0.00000000 0.00000281 0.00000246 0.00000246 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 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 2.41864 2.62733 2.66254 2.67801 2.62096 1.92794 2.75038 2.63976 2.85021 2.63573 2.92038 2.09813 2.09830 2.71363 2.06367 2.05338 2.74567 2.71460 2.76149 2.69444 2.91550 2.09521 2.09497 2.64114 2.07240 2.64333 2.06984 2.09038 2.09047 2.08810 2.70224 2.07137 2.06935 1.90965 2.12558 2.24795 1.88292 2.04989 2.35037 1.85324 2.05816 2.37179 2.17884 1.85944 2.24490 1.99951 1.90648 1.90617 1.90141 1.90075 1.84306 2.07388 2.09783 2.11147 1.91952 2.09867 2.26500 2.11368 2.11952 2.04998 2.11700 2.09959 2.06660 2.06827 2.25921 1.95570 1.95884 1.90855 1.90865 1.91048 1.91204 1.86280 2.11636 2.06945 2.09738 2.10605 2.05424 2.12290 1.93784 1.93879 1.94329 1.87941 1.88097 1.88082 2.10635 2.09055 2.08628 2.08804 2.10141 2.09373 0.00059 3.14104 -3.14068 -0.00022 -0.00046 3.14121 3.14077 -0.00075 0.00016 -3.14128 -3.14103 0.00071 -0.00048 -3.14152 -3.14066 0.00149 -3.13887 0.00016 0.00263 -3.14152 0.00017 3.14140 -3.14132 -0.00008 -3.12940 -0.99115 1.01664 0.01533 2.15359 -2.12182 0.00019 3.14116 3.13910 -0.00312 -3.13419 -1.01060 1.02336 1.00800 3.13159 -1.11764 -0.99411 1.12948 -3.11975 0.00032 -3.14136 -3.14091 0.00059 -0.00033 3.14127 3.14135 -0.00024 -3.14140 0.00020 0.00010 -3.14148 -3.14156 -0.00014 0.00002 3.14144 0.00019 -3.14143 -3.14140 0.00017 1.04569 -1.04524 -3.14159 -1.07680 3.11546 1.01911 -3.11379 1.07847 -1.01789 0.00009 -3.14155 -3.14151 0.00004 0.00000 3.14159 -3.14156 0.00002 -0.00014 3.14146 3.14149 -0.00009 -0.00006 -0.00005 -0.00006 0.00002 -0.00007 -0.00001 0.00000 0.00000 0.00000 0.00004 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 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 0.00001 0.00000 0.00000 0.00002 -0.00003 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00004 -0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00013 -0.00024 0.00009 -0.00009 -0.00001 0.00001 0.00006 -0.00001 0.00000 -0.00003 -0.00003 -0.00003 -0.00001 -0.00002 -0.00001 0.00001 0.00006 -0.00013 0.00005 -0.00003 -0.00001 -0.00001 -0.00006 -0.00001 -0.00009 0.00000 -0.00001 -0.00001 -0.00001 0.00006 -0.00001 -0.00001 0.00006 -0.00018 0.00011 0.00001 -0.00013 0.00017 0.00000 -0.00007 0.00007 0.00013 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0.00003 -0.00001 -0.00003 0.00003 0.00001 -0.00003 -0.00001 -0.00005 -0.00003 2.41864 2.62715 2.66226 2.67814 2.62079 1.92794 2.75036 2.63983 2.85020 2.63582 2.92036 2.09812 2.09826 2.71361 2.06364 2.05335 2.74568 2.71467 2.76137 2.69448 2.91548 2.09519 2.09496 2.64107 2.07240 2.64324 2.06984 2.09036 2.09046 2.08810 2.70232 2.07136 2.06935 1.90977 2.12535 2.24806 1.88289 2.04968 2.35062 1.85324 2.05812 2.37183 2.17903 1.85935 2.24481 1.99946 1.90657 1.90612 1.90135 1.90077 1.84311 2.07379 2.09798 2.11142 1.91953 2.09875 2.26490 2.11383 2.11937 2.04999 2.11687 2.09958 2.06674 2.06813 2.25935 1.95571 1.95888 1.90856 1.90868 1.91043 1.91199 1.86281 2.11635 2.06944 2.09740 2.10605 2.05425 2.12289 1.93781 1.93889 1.94327 1.87940 1.88097 1.88078 2.10634 2.09064 2.08621 2.08807 2.10149 2.09362 0.00008 -3.14122 -3.14034 0.00155 -0.00009 -3.14136 3.14022 -0.00106 -0.00054 3.14113 -3.14071 0.00096 -0.00003 -3.14136 3.14120 -0.00013 -3.13893 0.00007 0.00226 3.14126 0.00033 -3.14140 -3.14083 0.00063 -3.13210 -0.99389 1.01398 0.01268 2.15089 -2.12442 -0.00002 3.14127 3.13884 -0.00305 -3.13334 -1.00978 1.02422 1.00880 3.13237 -1.11682 -0.99334 1.13023 -3.11896 0.00032 -3.14139 -3.14114 0.00034 -0.00038 3.14112 3.14133 -0.00036 -3.14130 0.00029 0.00018 -3.14142 3.14147 -0.00021 -0.00003 3.14148 0.00027 -3.14139 -3.14141 0.00012 1.04580 -1.04517 -3.14152 -1.07670 3.11552 1.01917 -3.11365 1.07857 -1.01779 0.00008 -3.14154 -3.14151 0.00006 0.00000 3.14156 -3.14153 0.00003 -0.00017 3.14145 3.14144 -0.00012 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000013 0.008096 0.001680 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.658575e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 8 9 9 10 10 12 12 12 13 13 14 14 15 15 15 16 16 17 11 3 4 11 8 22 5 7 6 8 12 18 19 9 20 21 10 13 11 14 15 23 24 16 25 17 26 27 28 29 17 30 31 1.2799 1.3903 1.409 1.4171 1.387 1.0202 1.4554 1.3969 1.5083 1.3948 1.5454 1.1103 1.1104 1.436 1.092 1.0866 1.4529 1.4365 1.4613 1.4258 1.5428 1.1087 1.1086 1.3976 1.0967 1.3988 1.0953 1.1062 1.1062 1.105 1.43 1.0961 1.0951 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 4 2 2 8 2 2 5 4 4 6 5 5 5 12 12 18 4 4 9 3 3 5 7 7 10 9 9 11 1 1 2 6 6 6 15 15 23 9 9 16 10 10 17 12 12 12 27 27 28 13 13 17 14 14 16 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 4 11 11 8 22 22 5 7 7 6 8 8 12 18 19 18 19 19 9 20 20 5 21 21 10 13 13 11 14 14 2 10 10 15 23 24 23 24 24 16 25 25 17 26 26 27 28 29 28 29 29 17 30 30 16 31 31 109.4148 121.787 128.7982 107.8836 117.4499 134.6664 106.1829 117.9238 135.8933 124.8384 106.5381 128.6234 114.5632 109.2335 109.2153 108.9429 108.9049 105.5994 118.8248 120.1969 120.9784 109.9805 120.2447 129.7748 121.1049 121.4398 117.4553 121.2949 120.2978 118.4072 118.5032 129.4434 112.0534 112.2334 109.3519 109.3574 109.4622 109.5519 106.7303 121.2582 118.5709 120.1708 120.6676 117.6991 121.6333 111.0301 111.0843 111.3426 107.6822 107.7715 107.763 120.6851 119.7798 119.5352 119.636 120.4022 119.9618 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 11 11 3 3 11 11 3 3 4 4 2 2 22 22 2 2 7 7 2 2 5 5 4 4 4 8 8 8 4 4 6 6 5 5 5 18 18 18 19 19 19 4 4 20 20 7 7 13 13 7 7 10 10 9 9 14 14 9 9 11 11 6 6 6 23 23 23 24 24 24 9 9 25 25 10 10 26 26 13 13 30 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 3 3 3 3 4 4 4 4 11 11 11 11 8 8 8 8 5 5 5 5 7 7 7 7 6 6 6 6 6 6 8 8 8 8 12 12 12 12 12 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 8 22 8 22 5 7 5 7 1 10 1 10 5 21 5 21 6 8 6 8 9 20 9 20 12 18 19 12 18 19 3 21 3 21 15 23 24 15 23 24 15 23 24 10 13 10 13 11 14 11 14 16 25 16 25 1 2 1 2 17 26 17 26 27 28 29 27 28 29 27 28 29 17 30 17 30 16 31 16 31 14 31 14 0.0335 -180.0315 -179.9474 -0.0125 -0.0264 -180.0221 179.9528 -0.0429 0.0089 180.0177 -179.968 0.0407 -0.0275 -179.9956 180.0537 0.0856 -179.844 0.0094 0.1505 180.0039 0.0095 -180.0108 -179.9845 -0.0048 -179.3015 -56.7884 58.2491 0.8784 123.3914 -121.5711 0.0109 179.9751 179.8569 -0.1789 -179.5756 -57.9029 58.634 57.7541 179.4268 -64.0363 -56.958 64.7147 -178.7484 0.0185 -179.9868 -179.9611 0.0336 -0.0191 179.9812 179.986 -0.0136 -179.9891 0.0113 0.0057 -179.9938 180.0017 -0.0082 0.0014 179.9915 0.0109 -179.9907 -179.9888 0.0096 59.9138 -59.8876 -179.9998 -61.6958 178.5028 58.3905 -178.407 61.7917 -58.3206 0.0051 -179.9975 -179.9953 0.002 0.0002 179.9996 -179.9982 0.0013 -0.0083 179.9923 179.9944 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.16259999999988 AuxInfo=1/0/N:15,12,16,17,6,13,14,7,8,9,5,10,4,11,3,2,1/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:31O1NNC3C3CC3C3C3C3C3CC3C3CC3C3HHHHHHHHHHHHHH/rB:;s2;s2;s4;s5;s4;s3s5;s7;s9;s1s2s10;s6;s9;s10;s12;s13;s14s16;s6;s6;s7;s8;s3;s12;s12;s13;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.313528 0.000000 2.859732 1.377994 0.000000 3.594891 1.376707 2.237458 0.000000 4.567120 2.273785 2.239875 1.454440 0.000000 6.014823 3.703413 3.685736 2.605950 1.481185 0.000000 4.134219 2.364902 3.506107 1.335374 2.547069 3.204935 0.000000 4.181962 2.222376 1.373826 2.236611 1.346449 2.551641 3.551043 0.000000 3.633227 2.735799 4.099659 2.401813 3.824110 4.660512 1.472344 4.567319 0.000000 2.374502 2.394461 3.713276 2.812593 4.234674 5.384747 2.509084 4.577552 1.413960 0.000000 1.225265 1.372715 2.426472 2.466433 3.618393 5.000456 2.909045 3.542860 2.517513 1.496527 0.000000 6.964235 4.733092 4.286894 3.897911 2.501404 1.531494 4.691799 2.929671 6.121246 6.708995 6.098268 0.000000 4.796898 4.134667 5.496617 3.677806 5.022826 5.619262 2.488613 5.897124 1.398873 2.425043 3.795533 7.136632 0.000000 2.829085 3.684323 4.912335 4.210106 5.629483 6.774007 3.790842 5.902276 2.441051 1.397622 2.503911 8.106478 2.804016 0.000000 8.395749 6.119405 5.786346 5.124197 3.847611 2.527475 5.668237 4.441350 7.138638 7.910914 7.461173 1.520891 7.976106 9.299381 0.000000 5.029278 4.986182 6.361447 4.824605 6.238299 6.957293 3.770715 6.969491 2.422828 2.788752 4.285278 8.459391 1.396360 2.419849 9.351312 0.000000 4.222088 4.807118 6.118741 5.036328 6.490696 7.451291 4.276318 6.971406 2.803976 2.413235 3.783453 8.883282 2.421618 1.394765 9.940672 1.395269 0.000000 6.346937 4.076768 4.252354 2.884748 2.115435 1.097041 3.183854 3.245839 4.612508 5.475080 5.275851 2.157118 5.423180 6.823924 2.742927 6.778091 7.380797 0.000000 6.380974 4.107535 4.257695 2.912504 2.115880 1.096803 3.222640 3.246815 4.659525 5.521725 5.313516 2.157830 5.472885 6.874350 2.762288 6.831080 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0.04079 0.06820 0.03626 -0.00499 -0.06016 -0.10692 -0.02792 -0.01813 -0.02565 0.00138 0.05574 0.05451 -0.00305 -0.00460 0.03649 0.01955 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 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 1.13242 0.85928 0.96655 0.84406 1.26135 1.10091 1.05329 0.40887 0.23877 0.38050 1.15913 0.83090 0.83406 0.70872 0.97708 0.95703 1.17885 0.10788 0.06118 0.40095 1.15912 0.83113 0.83501 0.70385 0.90928 0.99633 1.20552 0.06334 0.10555 0.43183 1.17426 0.81378 0.76649 0.28022 0.92831 0.86655 0.84413 -0.08645 -0.16674 0.19557 1.17422 0.81393 0.74902 0.36125 0.89605 0.91924 0.83779 -0.08042 -0.13114 0.22812 1.17419 0.81418 0.72506 0.62501 0.87395 0.89836 0.93592 0.05558 0.15219 0.19863 1.17415 0.81404 0.73123 0.57050 0.89933 0.93896 0.85277 0.06993 0.19737 0.27655 1.17426 0.81408 0.75424 0.52888 0.87953 0.93727 0.82874 0.10545 0.10962 0.23786 1.17434 0.81381 0.75553 0.40747 0.92018 0.93258 0.76461 -0.14271 -0.25552 0.20574 1.17427 0.81379 0.74738 0.48660 0.92558 0.90000 0.81491 -0.04651 -0.09459 0.24257 1.17432 0.81393 0.78307 0.17201 0.85352 0.92004 0.79312 0.23278 0.09902 0.16698 1.17424 0.81426 0.72376 0.60334 0.85913 0.89221 0.92774 0.06030 0.11612 0.19064 1.17432 0.81400 0.75099 0.54156 0.93018 0.93818 0.77130 0.09161 0.18399 0.25008 1.17435 0.81398 0.75419 0.55149 0.92605 0.96195 0.74163 0.05991 0.14285 0.22139 1.17421 0.81431 0.72478 0.68388 0.90498 0.89480 0.92579 0.18602 0.17246 0.22334 1.17439 0.81409 0.75676 0.51316 0.93403 0.93926 0.74887 0.05141 0.07087 0.24168 1.17436 0.81413 0.75364 0.51528 0.94563 0.91985 0.76665 0.15307 -0.04988 0.24897 0.51480 0.26623 0.51503 0.26394 0.51677 0.23475 0.51705 0.20356 0.48861 0.18274 0.51868 0.27328 0.51906 0.27795 0.52080 0.24392 0.51471 0.21230 0.51515 0.27162 0.51520 0.27239 0.51579 0.25967 0.52093 0.24830 0.52029 0.24639 4.3018 -1.6458 0.8289 4.6798 -86.4229 -96.8119 -103.4833 10.9673 1.0126 2.9357 9.1498 -1.2392 -7.9106 10.9673 1.0126 2.9357 -46.9308 -5.7270 -0.8741 13.4658 0.8462 0.8889 -3.7860 8.8512 7.9365 3.7106 -4914.6589 -1306.6346 -129.8838 136.1279 -5.5643 190.4468 25.2928 -2.0209 -1.0889 -1072.5395 -950.0728 -252.7264 4.7497 10.1257 -6.0726 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 0 212.16259999999988 AuxInfo=1/0/N:15,12,16,17,6,13,14,7,8,9,5,10,4,11,3,2,1/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:31O1NNC3C3CC3C3C3C3C3CC3C3CC3C3HHHHHHHHHHHHHH/rB:;s2;s2;s4;s5;s4;s3s5;s7;s9;s1s2s10;s6;s9;s10;s12;s13;s14s16;s6;s6;s7;s8;s3;s12;s12;s13;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.318949 0.000000 2.760878 1.390323 0.000000 3.662432 1.408955 2.284830 0.000000 4.567809 2.290525 2.278386 1.455438 0.000000 6.054464 3.749171 3.749186 2.627019 1.508267 0.000000 4.225596 2.404135 3.585623 1.396901 2.643738 3.330708 0.000000 4.115884 2.245204 1.386950 2.284595 1.394771 2.616580 3.672437 0.000000 3.761462 2.749080 4.129872 2.438783 3.870603 4.742882 1.435992 4.630542 0.000000 2.479934 2.387232 3.703045 2.860158 4.270852 5.463579 2.515720 4.605538 1.452947 0.000000 1.279890 1.417144 2.452967 2.548652 3.683058 5.096882 2.953926 3.597337 2.540138 1.461320 0.000000 7.016607 4.822543 4.401487 3.956440 2.569240 1.545396 4.840651 3.037823 6.227000 6.813673 6.233521 0.000000 4.946356 4.184797 5.566347 3.764608 5.132087 5.774914 2.505504 6.016483 1.436504 2.469656 3.824841 7.309373 0.000000 2.964711 3.705509 4.918646 4.285783 5.693155 6.882572 3.814018 5.949960 2.496871 1.425839 2.480113 8.239406 2.834921 0.000000 8.471769 6.219107 5.918124 5.186702 3.928818 2.563758 5.815004 4.569834 7.247843 8.027064 7.606880 1.542819 8.154203 9.444808 0.000000 5.183572 5.026455 6.409682 4.908656 6.336109 7.105198 3.785294 7.068068 2.469917 2.833198 4.293972 8.625070 1.397630 2.445320 9.526174 0.000000 4.362300 4.841416 6.144762 5.127751 6.581210 7.593808 4.308749 7.047564 2.872764 2.454424 3.771886 9.045319 2.457228 1.398792 10.116506 1.429964 0.000000 6.424133 4.138741 4.329211 2.910946 2.147298 1.110283 3.303590 3.328173 4.703920 5.574631 5.390139 2.176002 5.587166 6.955732 2.782090 6.940743 7.545676 0.000000 6.424214 4.140954 4.323463 2.919931 2.147132 1.110374 3.322218 3.318810 4.720618 5.585176 5.394158 2.175573 5.607825 6.966569 2.775208 6.959687 7.560423 1.768814 0.000000 5.316753 3.403211 4.447567 2.162972 2.992039 3.159067 1.092046 4.251580 2.206571 3.508432 4.045965 4.701472 2.762561 4.700225 5.412281 4.154770 4.962062 2.932739 2.958391 0.000000 4.889427 3.269747 2.150007 3.353460 2.250625 3.050776 4.727545 1.086601 5.717053 5.652336 4.553704 2.901116 7.099686 6.966419 4.419385 8.153227 8.102880 3.821160 3.806416 5.227183 0.000000 2.425384 2.069199 1.020224 3.227338 3.287430 4.735204 4.441359 2.225739 4.761985 4.047738 2.624234 5.255663 6.181909 5.065810 6.792686 6.862410 6.392291 5.320378 5.312656 5.372786 2.660009 0.000000 6.955242 4.886641 4.286977 4.212289 2.810970 2.180160 5.222382 2.941651 6.545031 6.994813 6.285716 1.108735 7.697713 8.404427 2.179326 8.968164 9.290061 3.092197 2.534479 5.207597 2.601573 5.044839 0.000000 6.963395 4.891791 4.302090 4.210583 2.816541 2.180138 5.212711 2.961840 6.535936 6.991410 6.289178 1.108610 7.684218 8.400536 2.180390 8.955663 9.281859 2.530387 3.091798 5.192944 2.634692 5.063074 1.779319 0.000000 5.904759 4.829035 6.161732 4.110233 5.324121 5.682302 2.722640 6.392941 2.184733 3.463368 4.716252 7.225593 1.096669 3.931584 7.879434 2.167187 3.452183 5.379120 5.403469 2.524300 7.450097 6.886847 7.696272 7.679184 0.000000 2.620176 4.041730 5.054831 4.903942 6.222939 7.530938 4.677524 6.246327 3.473550 2.164396 2.649036 8.792153 3.929879 1.095313 10.088211 3.452107 2.182535 7.679094 7.686793 5.640448 7.187408 4.978897 8.878733 8.878230 5.026541 0.000000 8.757282 6.484254 6.312510 5.368594 4.240557 2.829272 5.842938 5.019932 7.264226 8.136556 7.830662 2.197454 8.070198 9.532088 1.106179 9.450117 10.120195 3.144932 2.584250 5.335174 4.979007 7.218609 2.543168 3.107025 7.716960 10.228243 0.000000 8.765634 6.489762 6.324718 5.368474 4.245613 2.829915 5.835038 5.033644 7.256892 8.134908 7.835072 2.198176 8.057838 9.529941 1.106228 9.438889 10.113662 2.592327 3.134781 5.321100 4.998396 7.233460 3.106841 2.545920 7.700044 10.229308 1.786262 0.000000 9.206340 7.022828 6.547508 6.105099 4.759264 3.528390 6.839235 5.163876 8.263648 8.963894 8.432701 2.200486 9.218872 10.388396 1.104974 10.581163 11.121243 3.798997 3.793824 6.491377 4.792196 7.339461 2.525987 2.526865 8.972607 10.977159 1.786265 1.786208 0.000000 6.258947 6.096111 7.483586 5.882192 7.279162 7.928182 4.666046 8.089024 3.460035 3.929295 5.389935 9.466512 2.162547 3.434077 10.264368 1.096120 2.188975 7.693031 7.713798 4.852092 9.175622 7.955493 9.849582 9.834724 2.493204 4.357306 10.132909 10.118892 11.341460 0.000000 5.034134 5.822988 7.077812 6.199130 7.648763 8.685476 5.403741 8.053572 3.967748 3.449113 4.648529 10.129672 3.444112 2.169354 11.211054 2.192719 1.095054 8.634337 8.648689 6.038936 9.092735 7.229518 10.357571 10.349570 4.349978 2.527460 11.210784 11.204419 12.213469 2.517204 0.000000 1.0067173 0.2596329 0.2072113 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= 193 193 193 193 193 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 8515 NPrTT= 43764 LenC2= 7580 LenP2D= 25119. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 6.47D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 193 193 194 194 194 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -725.237943440872 -725.082802906677 0.155140534194 -725.523746494283 -0.440943587606 -725.578015564298 -0.054269070014 -725.621236622347 -0.043221058049 -725.637388884205 -0.016152261858 -725.638692296975 -0.001303412770 -725.638790520014 -0.000098223040 -725.638814534873 -0.000024014859 -725.638746337454 0.000068197419 -725.638746199271 0.000000138183 -725.638746747694 -0.000000548423 -725.638746828129 -0.000000080435 -725.638746845596 -0.000000017467 -725.638746846415 -0.000000000819 -725.638746846586 -0.000000000171 -725.638746846606 -0.000000000021 -725.638746846597 0.000000000009 -725.638746847 18 7.232861680454e+02 -3.951285547176e+03 1.371201690750e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 939524096 MDV= 745310946 LenX= 745310946 LenY= 745271301 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.69244039e+00 -6.47492727e-01 3.26125074e-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 8 7 7 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 -0.008109390 0.071776643 0.002383803 -0.000412451 0.012829983 0.003625417 0.008371355 0.029186456 -0.004513627 0.039740278 0.001300107 0.000511083 -0.009909024 -0.024060044 0.000765286 0.005290790 0.004481956 -0.001755918 -0.052927054 -0.030823054 -0.000671767 0.019627485 0.021092024 0.002963264 0.037816790 -0.013131367 -0.000153165 0.024212402 0.015987835 0.000132694 -0.032752172 -0.060825335 -0.001897540 0.001749772 -0.004422635 0.000000798 -0.014904688 -0.014863877 0.000026709 -0.012964181 0.003198459 0.000167192 0.004309358 -0.001181374 -0.000138071 0.004998307 -0.016508245 -0.000274997 -0.011498465 0.011729582 0.000262319 -0.001325356 -0.006160939 0.004954496 -0.000312297 -0.006839262 -0.005265094 0.003304372 -0.003920183 -0.000879391 0.006069747 0.003008890 -0.000863701 -0.012737962 0.008549855 0.000394689 -0.001017967 0.005537904 -0.005024280 -0.001535044 0.005712925 0.004997721 0.004497999 -0.004568570 -0.000137996 0.003002437 0.007165573 0.000008327 0.000245998 -0.005223176 -0.005275349 -0.000222379 -0.005012195 0.005385894 0.007411921 0.000304979 0.000204045 -0.003840991 -0.005416783 -0.000009011 -0.006179592 0.001093870 0.000076167 0.071776643 0.015592459 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -725.663633263915 -725.663643591776 -0.000010327861 -725.663643501809 0.000000089967 -725.663643622721 -0.000000120912 -725.663643627929 -0.000000005208 -725.663643632021 -0.000000004092 -725.663643632105 -0.000000000083 -725.663643632082 0.000000000022 -725.663643632091 -0.000000000009 -725.663643632 9 7.220789981523e+02 -3.916821394527e+03 1.354699688235e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 939524096 MDV= 745310946 LenX= 745310946 LenY= 745271301 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= 19701 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 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 -18.729541 -14.094855 -14.085127 -9.999131 -9.962474 -9.960346 -9.926243 -9.922857 -9.914063 -9.913139 -9.906913 -9.905729 -9.902508 -9.901221 -9.900535 -9.899716 -9.892502 -1.006186 -0.924506 -0.818552 -0.772704 -0.766088 -0.718543 -0.700039 -0.687769 -0.650431 -0.638645 -0.610261 -0.571493 -0.560220 -0.533651 -0.525827 -0.518722 -0.482131 -0.467091 -0.439773 -0.428181 -0.421575 -0.417511 -0.406907 -0.399877 -0.380780 -0.374520 -0.366061 -0.359048 -0.355679 -0.346209 -0.344983 -0.317210 -0.314306 -0.311427 -0.302563 -0.299955 -0.295995 -0.284872 -0.243277 -0.229465 -0.221717 -0.210327 -0.159118 -0.067321 -0.053507 -0.015435 0.014405 0.045979 0.050210 0.068597 0.074390 0.088846 0.097687 0.107765 0.116677 0.123434 0.132660 0.133301 0.139329 0.145538 0.148997 0.149743 0.163183 0.168545 0.173602 0.177625 0.195816 0.204546 0.206795 0.207704 0.209805 0.222105 0.227174 0.245626 0.245784 0.251598 0.265221 0.269763 0.271407 0.274099 0.283928 0.294364 0.299096 0.307480 0.308011 0.318927 0.328022 0.334409 0.337962 0.346503 0.353689 0.360958 0.370127 0.373057 0.377735 0.383499 0.391836 0.397966 0.402956 0.409862 0.418127 0.423034 0.434083 0.438351 0.445471 0.463614 0.465872 0.469786 0.501807 0.516145 0.517241 0.532053 0.547614 0.548396 0.565098 0.571420 0.587443 0.607702 0.626875 0.635748 0.649635 0.660915 0.680128 0.683122 0.700162 0.756977 0.774843 0.811632 0.815361 0.827090 0.831732 0.862483 0.878705 0.903524 0.916885 0.934862 0.939539 0.962629 0.970499 0.991461 1.007692 1.016630 1.032931 1.039071 1.053684 1.074094 1.088567 1.093062 1.122240 1.126777 1.159302 1.169015 1.176382 1.214780 1.228896 1.249156 1.280725 1.317594 1.359706 1.398036 1.453162 1.471840 1.538029 1.721859 22.277483 22.439549 22.505004 22.540378 22.571885 22.577797 22.610989 22.635224 22.655002 22.673642 22.710138 22.726341 22.772479 22.787489 31.417904 31.509415 41.578889 29.118117 22.043214 22.045640 15.955354 15.954984 15.953705 15.954199 15.954673 15.957335 15.952864 15.958691 15.955781 15.954566 15.954271 15.953379 15.955940 15.957456 1.954426 2.525906 1.893999 1.633472 1.633491 1.483032 1.623321 1.666447 1.673159 1.481540 1.627115 1.579754 1.578136 1.489421 1.462838 1.562977 1.435650 1.388278 1.169411 1.403554 0.962444 1.372101 1.399305 1.280192 1.467938 1.427228 1.497735 1.038179 1.268731 1.921779 1.154041 1.394245 1.261672 1.485081 1.280246 1.074869 1.477350 1.240902 1.555603 1.253338 1.408041 2.372188 1.600193 1.580439 1.753633 1.515535 1.808237 1.716027 1.752528 1.498288 1.246920 1.085111 1.522518 1.435174 1.209484 1.460729 1.143977 1.853564 1.165449 1.503175 1.192287 1.247243 1.382704 0.839106 1.618561 1.349736 1.381515 1.359626 1.394918 1.408282 1.546557 1.371048 1.277284 1.277825 1.792312 1.423682 1.436665 1.294887 1.563080 1.230979 1.640365 1.337623 2.044805 1.550202 1.602909 1.817894 1.694491 1.353270 1.533808 1.855157 1.370564 1.942212 1.720341 1.477882 1.646588 2.670165 1.441459 2.050473 2.308812 1.514192 2.271482 2.063796 2.179628 1.425629 2.484131 1.563857 2.556875 2.884632 2.585530 2.269975 1.670628 2.500738 2.278091 1.533810 1.772420 2.214040 2.244256 2.213561 2.510346 2.696809 2.396677 2.210384 2.770098 2.281709 2.630690 2.458913 2.539851 2.675525 2.604278 2.178052 2.639968 3.018976 2.783796 2.931964 2.803159 2.827511 2.953389 2.967676 2.937079 2.899032 2.855934 2.865670 2.467491 2.807770 2.862295 2.872868 2.605195 2.758955 2.633892 2.833926 2.596928 2.867238 2.938471 2.768141 2.929215 2.857374 2.745269 2.840497 3.206629 3.210762 2.956007 2.896403 3.991831 5.220536 57.411529 57.410529 57.409377 57.412219 57.405561 57.399329 57.407266 57.395424 57.385395 57.397341 57.396662 57.394504 57.391863 57.379745 80.091727 80.054146 105.842560 7.220789981523D+02 PT2621.600S Sun Jul 9 16:56:23 2017 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 O N N 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 -0.245973 -0.215782 -0.240968 0.383895 0.231951 -0.453072 -0.524848 -0.369928 0.423956 0.035999 -0.008798 -0.361741 -0.446225 -0.347797 -0.704578 -0.244514 -0.241692 0.218973 0.221030 0.248482 0.279391 0.328652 0.208036 0.202994 0.235285 0.272990 0.213231 0.212412 0.224541 0.230774 0.233323 0.00000 -9.96035 -9.92624 -9.92286 -9.91406 -9.91314 -9.90691 -9.90573 -9.90251 -9.90122 -9.90053 -9.89972 -9.89250 -1.00619 -0.92451 -0.81855 -0.77270 -0.76609 -0.71854 -0.70004 -0.68777 -0.65043 -0.63865 -0.61026 -0.57149 -0.56022 -0.53365 -0.52583 -0.51872 -0.48213 -0.46709 -0.43977 -0.42818 -0.42158 -0.41751 -0.40691 -0.39988 -0.38078 -0.37452 -0.36606 -0.35905 -0.35568 -0.34621 -0.34498 -0.31721 -0.31431 -0.31143 -0.30256 -0.29995 -0.29600 -0.28487 -0.24328 -0.22947 -0.22172 -0.21033 -0.15912 -0.06732 -0.05351 -0.01543 0.01441 0.04598 0.05021 0.06860 0.07439 0.08885 0.09769 0.10776 0.11668 0.12343 0.13266 0.13330 0.13933 0.14554 0.14900 0.14974 0.16318 0.16855 0.17360 0.17762 0.19582 0.20455 0.20680 0.20770 0.20980 0.22210 0.22717 0.24563 0.24578 0.25160 0.26522 0.26976 0.27141 0.27410 0.28393 0.29436 0.29910 0.30748 0.30801 0.31893 0.32802 0.33441 0.33796 0.34650 0.35369 0.36096 0.37013 0.37306 0.37773 0.38350 0.39184 0.39797 0.40296 0.40986 0.41813 0.42303 0.43408 0.43835 0.44547 0.46361 0.46587 0.46979 0.50181 0.51615 0.51724 0.53205 0.54761 0.54840 0.56510 0.57142 0.58744 0.60770 0.62688 0.63575 0.64964 0.66091 0.68013 0.68312 0.70016 0.75698 0.77484 0.81163 0.81536 0.82709 0.83173 0.86248 0.87871 0.90352 0.91689 0.93486 0.93954 0.96263 0.97050 0.99146 1.00769 1.01663 1.03293 1.03907 1.05368 1.07409 1.08857 1.09306 1.12224 1.12678 1.15930 1.16902 1.17638 1.21478 1.22890 1.24916 1.28073 1.31759 1.35971 1.39804 1.45316 1.47184 1.53803 1.72186 22.27748 22.43955 22.50500 22.54038 22.57188 22.57780 22.61099 22.63522 22.65500 22.67364 22.71014 22.72634 22.77248 22.78749 31.41790 31.50941 41.57889 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 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2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 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 1.13251 0.85921 0.96840 0.86832 1.27590 1.02902 1.07221 0.45950 0.23899 0.40635 1.15925 0.83084 0.83512 0.74659 0.96984 0.93961 1.15314 0.12691 0.07692 0.40727 1.15911 0.83120 0.83168 0.70190 0.91888 0.97318 1.21061 0.07521 0.12037 0.44274 1.17436 0.81387 0.76390 0.35497 0.91376 0.84054 0.83303 -0.09934 -0.13830 0.20018 1.17428 0.81401 0.74510 0.42492 0.88717 0.89642 0.83633 -0.08505 -0.13484 0.24197 1.17425 0.81420 0.72271 0.64658 0.86357 0.88720 0.92903 0.05674 0.15785 0.19512 1.17419 0.81408 0.73199 0.58248 0.89802 0.92203 0.84886 0.05315 0.20257 0.28415 1.17433 0.81415 0.75488 0.52537 0.86540 0.92111 0.82149 0.10336 0.10162 0.24446 1.17438 0.81386 0.75564 0.43089 0.92217 0.91210 0.76098 -0.15487 -0.24955 0.20677 1.17428 0.81385 0.74386 0.49938 0.91954 0.88808 0.82111 -0.06675 -0.13743 0.25190 1.17444 0.81389 0.78258 0.22373 0.82252 0.90485 0.79102 0.20166 0.07125 0.18254 1.17429 0.81429 0.72269 0.61707 0.84892 0.88439 0.92206 0.05882 0.12093 0.18832 1.17437 0.81404 0.75044 0.55238 0.92199 0.92419 0.77035 0.08713 0.17821 0.25598 1.17439 0.81400 0.75432 0.56426 0.91359 0.95836 0.73665 0.05852 0.13657 0.22635 1.17425 0.81435 0.72345 0.69653 0.89773 0.88545 0.91945 0.18857 0.17402 0.22231 1.17443 0.81412 0.75643 0.53008 0.92865 0.92731 0.74379 0.04951 0.06300 0.24527 1.17439 0.81417 0.75190 0.53633 0.93906 0.90663 0.76583 0.14571 -0.03829 0.25361 0.50995 0.27384 0.50985 0.27376 0.51327 0.24221 0.51176 0.20872 0.47334 0.17407 0.51401 0.28560 0.51390 0.28434 0.51629 0.25516 0.51107 0.22106 0.51041 0.27834 0.51040 0.27824 0.51117 0.26563 0.51627 0.25884 0.51575 0.25523 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 O N N 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 -0.310418 -0.245477 -0.264874 0.343028 0.199695 -0.447243 -0.511515 -0.326156 0.427644 0.092200 0.031513 -0.351774 -0.429070 -0.337010 -0.696116 -0.232592 -0.249340 0.216208 0.216385 0.244519 0.279517 0.352585 0.200392 0.201760 0.228558 0.267863 0.211250 0.211355 0.223199 0.224891 0.229020 0.00000 1.73315905e+00 -6.46001296e-01 -6.16398545e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.4053 -1.6420 -0.0157 4.7013 -85.9408 -96.1252 -104.9127 10.9116 0.3412 0.1347 9.7188 -0.4656 -9.2531 10.9116 0.3412 0.1347 -42.1928 -3.0384 -7.4987 15.8203 -2.5928 -2.2695 -3.3136 7.8768 -2.6052 0.5425 -5039.7859 -1336.0083 -132.3924 127.6013 -5.4075 198.5381 -8.6684 -9.9122 -10.3530 -1101.4713 -987.0307 -265.6302 -1.6494 1.2461 -6.7515 0 -725.6636436 4.381E-9 2.695E-5 7.2256746,-0.3461914,-6.8794831,8.112523,0.2536736,0.1001821 C01 [X(C14H14N2O1)] 1.733159 -0.6460013 -0.006164 @ 0.000016173 -0.000053425 -0.000001296 0.000094790 -0.000039507 0.000010748 0.000016799 -0.000044852 -0.000028673 -0.000060389 0.000095675 -0.000006842 0.000010504 -0.000079252 -0.000022744 -0.000007919 -0.000000763 -0.000006577 0.000050785 -0.000033454 -0.000010712 -0.000069767 0.000093837 0.000039043 -0.000017083 0.000045380 -0.000000231 -0.000023315 -0.000005939 -0.000002575 -0.000016618 0.000062905 0.000016249 -0.000006650 0.000011444 -0.000014933 0.000010827 -0.000015043 -0.000000832 0.000020961 -0.000001805 -0.000000625 -0.000003542 -0.000001009 -0.000001657 0.000003746 -0.000023638 -0.000001740 0.000002692 0.000020466 0.000002642 0.000014824 0.000013183 0.000008180 -0.000004413 -0.000002112 0.000010492 -0.000021853 -0.000000337 0.000003043 0.000003606 -0.000014141 0.000001018 -0.000007890 -0.000017645 0.000008894 0.000000953 -0.000002428 0.000000344 0.000004707 -0.000004762 0.000001789 -0.000001901 0.000000537 -0.000001210 -0.000012020 -0.000007159 0.000002452 0.000000965 0.000003011 -0.000001771 0.000004728 -0.000001934 -0.000003716 0.000002093 0.000003483 -0.000000125 -0.000004136 0.000004738 0.000000348 -0.000001654 -0.000005453 0.000001019 212.16259999999988 AuxInfo=1/0/N:15,12,16,17,6,13,14,7,8,9,5,10,4,11,3,2,1/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:31O1NNC3C3CC3C3C3C3C3CC3C3CC3C3HHHHHHHHHHHHHH/rB:;s2;s2;s4;s5;s4;s3s5;s7;s9;s1s2s10;s6;s9;s10;s12;s13;s14s16;s6;s6;s7;s8;s3;s12;s12;s13;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000132767 EM64L-G09RevD.01 13-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C14H14N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 212.16259999999988 0 1 AuxInfo=1/0/N:15,12,16,17,6,13,14,7,8,9,5,10,4,11,3,2,1/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:31O1NNC3C3CC3C3C3C3C3CC3C3CC3C3HHHHHHHHHHHHHH/rB:;s2;s2;s4;s5;s4;s3s5;s7;s9;s1s2s10;s6;s9;s10;s12;s13;s14s16;s6;s6;s7;s8;s3;s12;s12;s13;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5723.inp" -scrdir="/scratch/" chk=000132767-Freq.chk nprocshared=4 mem=3GB #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 000132767 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 16 14 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 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 (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| 0.000118 0.000037 0.040156 0.010892 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.248088e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1114.3790850307 198 464 198 60 60 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 31 31 31 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 0 212.16259999999988 AuxInfo=1/0/N:15,12,16,17,6,13,14,7,8,9,5,10,4,11,3,2,1/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:31O1NNC3C3CC3C3C3C3C3CC3C3CC3C3HHHHHHHHHHHHHH/rB:;s2;s2;s4;s5;s4;s3s5;s7;s9;s1s2s10;s6;s9;s10;s12;s13;s14s16;s6;s6;s7;s8;s3;s12;s12;s13;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.318950 0.000000 2.760877 1.390323 0.000000 3.662432 1.408955 2.284830 0.000000 4.567809 2.290525 2.278386 1.455437 0.000000 6.054463 3.749170 3.749186 2.627018 1.508267 0.000000 4.225595 2.404134 3.585623 1.396902 2.643738 3.330709 0.000000 4.115884 2.245203 1.386951 2.284595 1.394771 2.616579 3.672437 0.000000 3.761461 2.749079 4.129871 2.438783 3.870602 4.742882 1.435992 4.630542 0.000000 2.479933 2.387232 3.703044 2.860158 4.270852 5.463578 2.515720 4.605538 1.452947 0.000000 1.279890 1.417145 2.452967 2.548652 3.683058 5.096881 2.953926 3.597337 2.540137 1.461319 0.000000 7.016607 4.822543 4.401487 3.956440 2.569240 1.545397 4.840652 3.037822 6.227000 6.813673 6.233521 0.000000 4.946355 4.184796 5.566346 3.764607 5.132086 5.774914 2.505503 6.016483 1.436504 2.469656 3.824840 7.309373 0.000000 2.964711 3.705509 4.918646 4.285784 5.693155 6.882572 3.814018 5.949960 2.496871 1.425839 2.480113 8.239407 2.834920 0.000000 8.471769 6.219106 5.918125 5.186701 3.928818 2.563758 5.815005 4.569834 7.247843 8.027064 7.606880 1.542819 8.154203 9.444808 0.000000 5.183572 5.026455 6.409682 4.908656 6.336109 7.105198 3.785293 7.068068 2.469917 2.833198 4.293972 8.625070 1.397630 2.445320 9.526173 0.000000 4.362300 4.841416 6.144762 5.127752 6.581210 7.593808 4.308749 7.047565 2.872765 2.454425 3.771887 9.045320 2.457228 1.398792 10.116506 1.429964 0.000000 6.424132 4.138740 4.329211 2.910946 2.147298 1.110284 3.303590 3.328173 4.703919 5.574631 5.390139 2.176002 5.587165 6.955732 2.782090 6.940743 7.545677 0.000000 6.424214 4.140953 4.323464 2.919931 2.147132 1.110375 3.322218 3.318810 4.720618 5.585176 5.394158 2.175574 5.607825 6.966569 2.775208 6.959687 7.560423 1.768814 0.000000 5.316752 3.403210 4.447566 2.162972 2.992038 3.159067 1.092046 4.251579 2.206572 3.508432 4.045965 4.701472 2.762561 4.700226 5.412281 4.154770 4.962062 2.932738 2.958391 0.000000 4.889427 3.269747 2.150007 3.353459 2.250625 3.050776 4.727545 1.086601 5.717052 5.652336 4.553705 2.901115 7.099685 6.966419 4.419385 8.153227 8.102880 3.821160 3.806416 5.227183 0.000000 2.425384 2.069199 1.020224 3.227338 3.287430 4.735204 4.441359 2.225740 4.761985 4.047737 2.624234 5.255664 6.181909 5.065810 6.792686 6.862410 6.392292 5.320378 5.312657 5.372786 2.660009 0.000000 6.955242 4.886641 4.286977 4.212289 2.810970 2.180160 5.222382 2.941651 6.545031 6.994813 6.285716 1.108735 7.697712 8.404427 2.179326 8.968164 9.290062 3.092197 2.534479 5.207596 2.601573 5.044839 0.000000 6.963395 4.891791 4.302090 4.210583 2.816541 2.180139 5.212712 2.961840 6.535936 6.991410 6.289178 1.108609 7.684217 8.400536 2.180391 8.955663 9.281860 2.530388 3.091799 5.192944 2.634692 5.063075 1.779319 0.000000 5.904759 4.829035 6.161733 4.110234 5.324121 5.682303 2.722640 6.392941 2.184734 3.463369 4.716252 7.225594 1.096670 3.931584 7.879434 2.167186 3.452183 5.379121 5.403470 2.524301 7.450098 6.886848 7.696273 7.679185 0.000000 2.620176 4.041730 5.054830 4.903942 6.222938 7.530938 4.677523 6.246326 3.473550 2.164396 2.649036 8.792153 3.929879 1.095313 10.088210 3.452107 2.182536 7.679094 7.686793 5.640448 7.187408 4.978897 8.878733 8.878229 5.026541 0.000000 8.757281 6.484253 6.312510 5.368593 4.240557 2.829272 5.842938 5.019932 7.264225 8.136556 7.830661 2.197454 8.070198 9.532088 1.106178 9.450116 10.120194 3.144932 2.584250 5.335173 4.979007 7.218608 2.543168 3.107025 7.716960 10.228242 0.000000 8.765634 6.489762 6.324718 5.368474 4.245613 2.829916 5.835038 5.033644 7.256892 8.134908 7.835072 2.198176 8.057838 9.529942 1.106228 9.438889 10.113663 2.592327 3.134782 5.321100 4.998396 7.233460 3.106841 2.545920 7.700045 10.229308 1.786262 0.000000 9.206340 7.022828 6.547509 6.105099 4.759264 3.528390 6.839236 5.163876 8.263648 8.963894 8.432702 2.200486 9.218872 10.388397 1.104974 10.581163 11.121243 3.798997 3.793824 6.491377 4.792196 7.339462 2.525987 2.526865 8.972608 10.977159 1.786265 1.786208 0.000000 6.258946 6.096111 7.483586 5.882192 7.279162 7.928182 4.666045 8.089024 3.460036 3.929296 5.389934 9.466513 2.162548 3.434077 10.264368 1.096120 2.188974 7.693031 7.713798 4.852093 9.175622 7.955493 9.849582 9.834725 2.493203 4.357306 10.132909 10.118892 11.341461 0.000000 5.034134 5.822989 7.077812 6.199131 7.648763 8.685476 5.403740 8.053572 3.967749 3.449114 4.648529 10.129673 3.444112 2.169354 11.211054 2.192720 1.095054 8.634337 8.648689 6.038936 9.092735 7.229519 10.357571 10.349570 4.349978 2.527461 11.210783 11.204419 12.213469 2.517204 0.000000 C14H14N2O 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 0 212.16259999999988 AuxInfo=1/0/N:15,12,16,17,6,13,14,7,8,9,5,10,4,11,3,2,1/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:31O1NNC3C3CC3C3C3C3C3CC3C3CC3C3HHHHHHHHHHHHHH/rB:;s2;s2;s4;s5;s4;s3s5;s7;s9;s1s2s10;s6;s9;s10;s12;s13;s14s16;s6;s6;s7;s8;s3;s12;s12;s13;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0067175 0.2596329 0.2072113 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= 8515 NPrTT= 43764 LenC2= 7580 LenP2D= 25119. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 6.47D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 193 193 193 193 193 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -725.275393984799 -725.017292315315 0.258101669485 -725.524675936249 -0.507383620935 -725.577332517471 -0.052656581222 -725.634796151770 -0.057463634299 -725.661609689932 -0.026813538162 -725.663298585252 -0.001688895320 -725.663567489531 -0.000268904279 -725.663611128378 -0.000043638847 -725.663613014822 -0.000001886443 -725.663643534865 -0.000030520043 -725.663643867478 -0.000000332613 -725.663643756532 0.000000110946 -725.663643949113 -0.000000192581 -725.663643975691 -0.000000026578 -725.663643976899 -0.000000001208 -725.663643976995 -0.000000000096 -725.663643977017 -0.000000000021 -725.663643977033 -0.000000000016 -725.663643977 19 7.220789729138e+02 -3.916821434477e+03 1.354699732555e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153679. IVT= 138928 IEndB= 138928 NGot= 402653184 MDV= 208439706 LenX= 208439706 LenY= 208400061 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= 19701 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198023995. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 8.63D-15 1.04D-09 XBig12= 7.53D+02 2.18D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.63D-15 1.04D-09 XBig12= 2.44D+02 2.36D+00. 93 vectors produced by pass 2 Test12= 8.63D-15 1.04D-09 XBig12= 1.44D+00 1.15D-01. 93 vectors produced by pass 3 Test12= 8.63D-15 1.04D-09 XBig12= 8.45D-04 2.45D-03. 65 vectors produced by pass 4 Test12= 8.63D-15 1.04D-09 XBig12= 1.21D-07 3.58D-05. 14 vectors produced by pass 5 Test12= 8.63D-15 1.04D-09 XBig12= 1.02D-11 2.98D-07. 2 vectors produced by pass 6 Test12= 8.63D-15 1.04D-09 XBig12= 1.50D-15 4.50D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 453 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 273.239 -24.128 193.194 -0.053 0.003 79.432 499.053 -60.926 502.467 -0.115 0.065 126.695 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1728.900S 2017-07-13T05:47:43.000+02:00 -18.72954 -14.09485 -14.08513 -9.99913 -9.96247 -9.96034 -9.92624 -9.92286 -9.91406 -9.91314 -9.90691 -9.90573 -9.90251 -9.90122 -9.90054 -9.89972 -9.89250 -1.00619 -0.92451 -0.81855 -0.77271 -0.76609 -0.71854 -0.70004 -0.68777 -0.65043 -0.63864 -0.61026 -0.57149 -0.56022 -0.53365 -0.52583 -0.51872 -0.48213 -0.46709 -0.43977 -0.42818 -0.42157 -0.41751 -0.40691 -0.39988 -0.38078 -0.37452 -0.36606 -0.35905 -0.35568 -0.34621 -0.34498 -0.31721 -0.31431 -0.31143 -0.30256 -0.29995 -0.29600 -0.28487 -0.24328 -0.22946 -0.22172 -0.21033 -0.15912 -0.06732 -0.05351 -0.01543 0.01441 0.04598 0.05021 0.06860 0.07439 0.08884 0.09769 0.10776 0.11668 0.12344 0.13266 0.13330 0.13933 0.14554 0.14900 0.14974 0.16318 0.16855 0.17360 0.17762 0.19582 0.20455 0.20680 0.20771 0.20981 0.22211 0.22718 0.24564 0.24578 0.25160 0.26522 0.26976 0.27141 0.27411 0.28393 0.29438 0.29910 0.30748 0.30801 0.31893 0.32802 0.33441 0.33796 0.34651 0.35369 0.36095 0.37013 0.37307 0.37773 0.38350 0.39185 0.39797 0.40295 0.40987 0.41813 0.42303 0.43408 0.43835 0.44547 0.46361 0.46587 0.46978 0.50181 0.51614 0.51724 0.53205 0.54761 0.54839 0.56510 0.57142 0.58744 0.60770 0.62687 0.63574 0.64963 0.66092 0.68012 0.68312 0.70016 0.75698 0.77484 0.81163 0.81537 0.82709 0.83174 0.86249 0.87871 0.90353 0.91689 0.93486 0.93954 0.96263 0.97051 0.99147 1.00770 1.01665 1.03293 1.03908 1.05369 1.07409 1.08857 1.09306 1.12224 1.12679 1.15930 1.16902 1.17640 1.21478 1.22890 1.24916 1.28073 1.31760 1.35971 1.39804 1.45317 1.47183 1.53803 1.72185 22.27748 22.43955 22.50500 22.54038 22.57188 22.57780 22.61099 22.63522 22.65500 22.67364 22.71014 22.72634 22.77248 22.78749 31.41790 31.50942 41.57889 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 O N N 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 -0.310429 -0.245516 -0.264890 0.343056 0.199700 -0.447251 -0.511520 -0.326172 0.427678 0.092171 0.031565 -0.351786 -0.429068 -0.337030 -0.696098 -0.232606 -0.249341 0.216211 0.216389 0.244528 0.279528 0.352593 0.200395 0.201767 0.228553 0.267866 0.211247 0.211351 0.223196 0.224894 0.229021 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O N N C C C C C C C C C C C C C C -0.310429 -0.245516 0.087704 0.343056 0.199700 -0.014652 -0.266992 -0.046643 0.427678 0.092171 0.031565 0.050376 -0.200516 -0.069164 -0.050304 -0.007712 -0.020320 0.00000 -1.75026799e+00 -5.97963702e-01 1.10967642e-03 2.73239112e+02 -2.41281418e+01 1.93193811e+02 -5.32516574e-02 2.59660921e-03 7.94319201e+01 -15.5441 -0.0004 0.0006 0.0006 3.0934 6.2236 35.0509 52.3516 79.6523 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.9450 51.2527 79.6481 93.4062 116.5509 150.0132 222.5683 227.0423 244.8487 260.9687 269.4763 279.5742 329.5844 346.6658 413.7250 416.4044 441.4654 483.5698 536.9703 562.7469 568.8234 637.5242 662.3884 665.5373 687.4914 693.0392 738.7179 753.0275 781.4745 803.5011 807.1684 816.7393 862.0891 878.2144 882.0620 895.8079 919.0014 972.7370 994.3255 1009.1116 1025.7919 1055.7847 1074.6270 1103.1141 1104.5423 1111.6261 1168.5645 1184.6559 1198.6857 1222.5424 1233.8511 1256.3454 1267.6214 1286.2391 1286.7679 1303.4841 1341.0087 1367.7375 1379.5930 1389.4707 1395.7719 1431.1700 1450.7194 1464.0488 1473.9168 1477.9204 1478.3569 1485.8524 1536.8839 1562.6584 1577.2119 1619.8964 1624.0545 2951.4537 2971.5436 2975.2873 2987.8497 3025.9460 3071.4823 3076.8537 3120.2509 3136.7117 3148.6418 3166.0657 3175.3464 3246.9890 3586.5734 3.2351 1.6882 3.9178 4.3981 4.3946 5.4040 3.8003 1.1031 3.4765 4.9488 4.5023 6.6781 4.1905 3.5102 6.9330 1.5091 2.9559 7.4158 3.0741 2.7706 7.8668 5.6363 3.6024 6.3217 3.6835 4.1368 1.1491 1.4471 2.8902 1.4710 5.6534 1.3285 4.8580 1.2887 1.5529 2.1238 5.6841 1.3709 1.3238 3.5287 2.1435 2.5650 1.6543 2.1188 1.4892 2.1045 1.1509 2.0225 1.7847 2.1029 1.2954 2.0618 2.2468 1.0869 1.7085 2.9895 1.9655 2.3565 2.3403 1.3065 7.1975 2.4065 2.9849 1.1116 1.0570 1.0422 3.2158 1.0933 6.5147 10.7751 5.6642 6.3956 8.7471 1.0593 1.0586 1.0362 1.0985 1.1027 1.1008 1.0993 1.0860 1.0891 1.0943 1.1002 1.0923 1.0988 1.0820 0.0023 0.0026 0.0146 0.0226 0.0352 0.0717 0.1109 0.0335 0.1228 0.1986 0.1926 0.3075 0.2682 0.2485 0.6992 0.1542 0.3394 1.0217 0.5222 0.5170 1.4997 1.3497 0.9313 1.6498 1.0258 1.1707 0.3695 0.4835 1.0400 0.5596 2.1701 0.5221 2.1272 0.5856 0.7119 1.0041 2.8284 0.7642 0.7711 2.1171 1.3289 1.6846 1.1256 1.5191 1.0705 1.5322 0.9259 1.6723 1.5109 1.8518 1.1619 1.9174 2.1271 1.0594 1.6667 2.9926 2.0825 2.5973 2.6243 1.4861 8.2615 2.9042 3.7012 1.4038 1.3529 1.3413 4.1410 1.4222 9.0662 15.5024 8.3017 9.8879 13.5930 5.4366 5.5075 5.4047 5.7780 5.9487 6.1189 6.1317 6.2294 6.3134 6.3921 6.4978 6.4888 6.8254 8.2004 0.0440 0.0831 0.0678 5.5886 0.2502 0.2989 0.5634 0.0503 3.3514 1.1290 0.7942 8.7073 15.7065 4.1665 2.6721 87.7448 22.3183 4.4303 20.5521 0.5185 0.2642 0.7469 24.0708 3.1365 3.1558 1.1506 0.3034 23.4622 7.2984 33.3916 2.3719 84.1825 1.7483 0.5918 4.3467 11.8177 8.3497 2.9928 0.1099 7.2909 6.4785 0.5449 28.7080 21.8688 0.3465 21.2793 3.6702 47.2489 8.8172 27.7797 0.0946 2.8318 10.5859 0.4955 3.5246 32.1526 0.9320 13.7398 2.5706 10.8292 28.7388 70.1877 0.1753 4.4290 4.8528 13.4419 24.7951 9.2028 37.9664 358.8509 30.5600 14.5624 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