Gaussian 09 GINC-KIMIK2025 CBGUSER 000096995 EM64L-G09RevD.01 21-Jun-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 283.60639999999984 0 1 AuxInfo=1/0/N:18,19,11,12,13,14,20,16,9,10,15,17,1,6,8,5,7,2,3,4/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.2,18.1,19.1,20.1/rA:35ClO1O1O1NNNN2C3C3C3C3C3C3C3CC3CCCHHHHHHHHHHHHHHH/rB:;;;;;;s4s7;;s6;s9;s9;s10s11;s10s12;s2s5s9;s7;s3s6s7;s5;s5;s1s16;s11;s12;s13;s14;s6;s16;s16;s18;s18;s18;s19;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20062.inp" -scrdir="/scratch/" chk=000096995.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 000096995 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 35 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 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 (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 1 2 3 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 11 11 12 12 13 14 16 16 16 18 18 18 19 19 19 20 20 20 15 17 8 15 18 19 10 17 25 8 16 17 11 12 15 13 14 13 21 14 22 23 24 20 26 27 28 29 30 31 32 33 34 35 1.7809 1.2383 1.2333 1.2356 1.407 1.4561 1.4614 1.3953 1.4129 1.0154 1.4922 1.4584 1.4121 1.395 1.3948 1.4542 1.3949 1.3948 1.3948 1.087 1.3949 1.0872 1.0871 1.0801 1.5195 1.0963 1.0973 1.0929 1.0936 1.0937 1.0944 1.0943 1.0896 1.0945 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 18 10 10 17 8 8 16 4 11 11 12 6 6 13 9 9 13 9 9 14 10 10 11 10 10 12 2 2 5 7 7 7 20 20 26 3 3 6 5 5 5 28 28 29 5 5 5 31 31 32 1 1 1 16 16 34 5 5 5 6 6 6 7 7 7 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 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 18 19 19 17 25 25 16 17 17 7 12 15 15 13 14 14 13 21 21 14 22 22 11 23 23 12 24 24 5 9 9 20 26 27 26 27 27 6 7 7 28 29 30 29 30 30 31 32 33 32 33 33 16 34 35 34 35 35 122.1759 122.1685 115.6556 128.5168 114.1406 117.3426 118.2205 120.8867 120.8928 113.6382 120.004 119.9785 120.0175 119.9711 120.0311 119.9978 119.996 120.6147 119.3894 119.9937 120.5365 119.4697 120.0029 120.8082 119.1889 120.0057 124.824 115.1704 124.0598 116.9861 118.9502 112.592 109.9625 108.009 111.4111 108.8677 105.7005 123.5433 121.2128 115.244 111.0481 108.8902 108.8901 109.1221 109.1125 109.7644 108.3242 108.3376 114.1897 109.0887 108.4139 108.3976 111.3325 107.6714 107.5379 111.1221 111.1604 107.8404 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 19 19 15 15 15 19 19 19 15 15 15 18 18 18 17 17 25 25 10 10 25 25 16 17 8 8 8 17 17 17 8 8 16 16 12 12 15 15 11 11 15 15 11 11 12 12 6 6 14 14 6 6 13 13 9 9 21 21 9 9 22 22 7 7 7 26 26 26 27 27 27 5 5 5 5 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 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 16 16 16 16 16 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 10 10 10 10 17 17 17 17 8 8 16 16 16 16 16 16 17 17 17 17 11 11 11 11 12 12 12 12 15 15 15 15 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 20 20 20 20 20 20 20 20 20 2 9 2 9 28 29 30 28 29 30 31 32 33 31 32 33 13 14 13 14 3 7 3 7 4 4 20 26 27 20 26 27 3 6 3 6 13 21 13 21 14 22 14 22 2 5 2 5 11 23 11 23 12 24 12 24 10 23 10 23 10 24 10 24 1 34 35 1 34 35 1 34 35 -0.0008 179.2577 -179.9997 -0.7412 -0.0373 120.1391 -120.2018 179.9617 -59.8619 59.7972 120.6902 -121.1001 -0.2105 -59.3088 58.9009 179.7905 -179.9862 -0.0029 0.0139 179.9972 0.0369 179.9999 -179.9632 -0.0002 -0.0054 179.997 -89.9994 34.8773 149.7638 89.9982 -145.1251 -30.2386 179.9926 0.0287 -0.0049 -179.9689 -0.0026 -179.9649 179.9607 -0.0016 0.0086 179.9658 -179.9547 0.0025 89.3497 -89.9609 -90.687 90.0024 179.9919 -0.0337 0.0086 179.9831 -179.9858 0.0255 -0.0026 -179.9912 -0.006 -179.9809 179.9568 -0.0181 -0.006 179.9837 -179.9636 0.0261 -179.8067 -59.7917 60.3216 56.1132 176.1281 -63.7585 -60.066 59.949 -179.9377 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 176 210 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 35 35 35 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= 11935 NPrTT= 60495 LenC2= 9490 LenP2D= 30079. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 5.77D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00113 0.00446 0.00511 0.00849 0.00920 0.01008 0.01165 0.01519 0.01607 0.01686 0.01746 0.01952 0.02034 0.02093 0.02156 0.02157 0.02163 0.02169 0.02191 0.02337 0.02812 0.03428 0.04565 0.04652 0.04725 0.05088 0.05552 0.06000 0.07309 0.07480 0.07561 0.07676 0.08999 0.12661 0.14354 0.14869 0.15710 0.15838 0.15993 0.16002 0.16008 0.16011 0.16035 0.16047 0.16071 0.16133 0.16449 0.17057 0.21708 0.22045 0.22261 0.22579 0.22938 0.23299 0.23898 0.24330 0.24711 0.24905 0.25041 0.25417 0.26742 0.27785 0.30386 0.31937 0.33956 0.34022 0.34198 0.34300 0.34319 0.34344 0.34372 0.34395 0.34460 0.34597 0.35023 0.35131 0.35163 0.35415 0.35998 0.36324 0.36817 0.37360 0.37914 0.40728 0.41868 0.42656 0.43961 0.44758 0.45034 0.45785 0.46329 0.46437 0.48620 0.50307 0.53351 0.55718 0.80017 0.85940 0.87868 RFO step: Lambda=-9.88242614D-08. 1 2 3 0.00122172 0.00000104 0.00000000 0.00000089 0.00000014 0.00000014 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 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 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 3.55712 2.41156 2.38080 2.40810 2.63701 2.78511 2.78275 2.68739 2.60085 1.94398 2.65274 2.79739 2.76058 2.68173 2.67947 2.85124 2.68704 2.68160 2.65317 2.06790 2.66347 2.06978 2.07311 2.06238 2.90672 2.08449 2.07980 2.07873 2.09036 2.09388 2.09290 2.09377 2.07743 2.07668 2.07744 2.06627 2.18975 2.01409 2.22698 2.05403 2.00212 2.14715 2.04217 2.09387 2.01020 2.06736 2.05287 2.15656 2.04105 2.15248 2.08958 2.10762 2.07090 2.10447 2.12151 2.09222 2.06894 2.09808 2.09321 2.09182 2.08166 2.09244 2.10907 2.12015 2.08570 2.07712 1.93515 1.87333 1.88317 1.92424 1.92041 1.92668 2.23539 2.07826 1.96953 1.89538 1.91976 1.93786 1.91952 1.89540 1.89583 1.90777 1.94972 1.93537 1.88270 1.88786 1.89867 1.88902 1.85127 1.85022 1.95339 1.96340 1.94888 0.10620 -3.01320 -2.85383 0.30996 0.20243 2.30386 -1.88034 -3.10269 -1.00126 1.09773 2.18565 -2.01525 0.10586 -0.77918 1.30311 -2.85896 -3.13858 -0.00973 -0.00935 3.11950 -0.00932 3.12941 -3.13885 -0.00013 0.02533 -3.11616 -1.62676 0.47587 2.55229 1.51473 -2.66583 -0.58941 3.11264 -0.02637 -0.02885 3.11532 -0.03639 3.08429 -3.06108 0.05960 0.02104 -3.08549 3.03830 -0.06824 0.65297 -2.51037 -2.36524 0.75460 3.13230 0.00416 0.00297 -3.12518 3.13656 -0.01161 -0.01811 3.11690 0.02477 -3.13026 -3.09551 0.03265 0.00595 -3.12899 3.11294 -0.02200 3.12456 -1.12474 1.08621 1.05243 3.08632 -0.98591 -1.07673 0.95716 -3.11508 -0.00007 0.00005 -0.00004 -0.00004 -0.00006 0.00003 -0.00004 0.00000 -0.00001 0.00000 -0.00001 -0.00004 0.00008 -0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00004 -0.00005 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00006 0.00000 -0.00002 0.00002 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00003 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00021 0.00002 -0.00007 0.00001 -0.00013 0.00002 -0.00011 0.00004 -0.00002 0.00002 -0.00005 -0.00005 0.00019 -0.00009 0.00011 0.00013 -0.00005 0.00005 0.00007 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00003 0.00003 0.00001 0.00001 0.00003 0.00001 0.00003 0.00004 -0.00003 0.00002 0.00002 -0.00004 0.00043 -0.00020 0.00002 0.00002 -0.00005 0.00001 -0.00001 0.00000 0.00005 0.00000 0.00001 -0.00003 -0.00001 0.00001 0.00000 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2.07310 2.06238 2.90680 2.08452 2.07980 2.07870 2.09037 2.09386 2.09296 2.09377 2.07739 2.07669 2.07745 2.06628 2.19021 2.01373 2.22698 2.05410 2.00205 2.14714 2.04219 2.09386 2.01008 2.06736 2.05277 2.15664 2.04110 2.15244 2.08957 2.10764 2.07097 2.10438 2.12150 2.09222 2.06894 2.09807 2.09324 2.09180 2.08167 2.09240 2.10909 2.12019 2.08554 2.07725 1.93517 1.87337 1.88323 1.92421 1.92036 1.92665 2.23551 2.07812 1.96955 1.89546 1.91959 1.93789 1.91961 1.89537 1.89583 1.90791 1.94955 1.93543 1.88271 1.88771 1.89878 1.88914 1.85142 1.85037 1.95325 1.96327 1.94876 0.10678 -3.01276 -2.85399 0.30966 0.20347 2.30495 -1.87933 -3.10092 -0.99943 1.09947 2.18334 -2.01756 0.10361 -0.78223 1.30006 -2.86196 -3.13931 -0.01058 -0.00992 3.11881 -0.00916 3.12908 -3.13886 -0.00062 0.02530 -3.11592 -1.62684 0.47578 2.55221 1.51436 -2.66620 -0.58976 3.11214 -0.02643 -0.02909 3.11552 -0.03632 3.08416 -3.06085 0.05963 0.02104 -3.08530 3.03812 -0.06823 0.65260 -2.51060 -2.36544 0.75454 3.13224 0.00402 0.00302 -3.12519 3.13670 -0.01161 -0.01809 3.11678 0.02467 -3.13029 -3.09541 0.03282 0.00591 -3.12890 3.11271 -0.02209 3.12487 -1.12424 1.08634 1.05271 3.08679 -0.98582 -1.07636 0.95772 -3.11489 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000017 0.006693 0.001222 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.431672e-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 R34 R35 1 2 3 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 11 11 12 12 13 14 16 16 16 18 18 18 19 19 19 20 20 20 15 17 8 15 18 19 10 17 25 8 16 17 11 12 15 13 14 13 21 14 22 23 24 20 26 27 28 29 30 31 32 33 34 35 1.8823 1.2761 1.2599 1.2743 1.3954 1.4738 1.4726 1.4221 1.3763 1.0287 1.4038 1.4803 1.4608 1.4191 1.4179 1.5088 1.4219 1.419 1.404 1.0943 1.4094 1.0953 1.097 1.0914 1.5382 1.1031 1.1006 1.1 1.1062 1.108 1.1075 1.108 1.0993 1.0989 1.0993 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 15 15 18 10 10 17 8 8 16 4 11 11 12 6 6 13 9 9 13 9 9 14 10 10 11 10 10 12 2 2 5 7 7 7 20 20 26 3 3 6 5 5 5 28 28 29 5 5 5 31 31 32 1 1 1 16 16 34 5 5 5 6 6 6 7 7 7 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 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 18 19 19 17 25 25 16 17 17 7 12 15 15 13 14 14 13 21 21 14 22 22 11 23 23 12 24 24 5 9 9 20 26 27 26 27 27 6 7 7 28 29 30 29 30 30 31 32 33 32 33 33 16 34 35 34 35 35 118.3883 125.4635 115.3988 127.5967 117.6871 114.7128 123.0223 117.008 119.9697 115.1762 118.4511 117.6207 123.5618 116.9437 123.3283 119.724 120.758 118.6539 120.5771 121.5536 119.8754 118.5414 120.2109 119.9323 119.8524 119.2702 119.888 120.8407 121.4756 119.5019 119.0103 110.876 107.334 107.8977 110.2511 110.0314 110.3907 128.0783 119.0758 112.8457 108.5973 109.9942 111.0313 109.9805 108.5984 108.623 109.3072 111.7109 110.8885 107.8709 108.1664 108.7856 108.2327 106.0699 106.0099 111.9207 112.4942 111.6626 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 19 19 15 15 15 19 19 19 15 15 15 18 18 18 17 17 25 25 10 10 25 25 16 17 8 8 8 17 17 17 8 8 16 16 12 12 15 15 11 11 15 15 11 11 12 12 6 6 14 14 6 6 13 13 9 9 21 21 9 9 22 22 7 7 7 26 26 26 27 27 5 5 5 5 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 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 16 16 16 16 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 10 10 10 10 17 17 17 17 8 8 16 16 16 16 16 16 17 17 17 17 11 11 11 11 12 12 12 12 15 15 15 15 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 20 20 20 20 20 20 20 20 2 9 2 9 28 29 30 28 29 30 31 32 33 31 32 33 13 14 13 14 3 7 3 7 4 4 20 26 27 20 26 27 3 6 3 6 13 21 13 21 14 22 14 22 2 5 2 5 11 23 11 23 12 24 12 24 10 23 10 23 10 24 10 24 1 34 35 1 34 35 1 34 6.0848 -172.6434 -163.5126 17.7591 11.5983 132.0015 -107.7353 -177.7713 -57.3681 62.8951 125.2285 -115.465 6.0655 -44.6436 74.6629 -163.8066 -179.8274 -0.5573 -0.536 178.7341 -0.5338 179.302 -179.843 -0.0073 1.4513 -178.5428 -93.2064 27.2654 146.2356 86.7875 -152.7407 -33.7705 178.341 -1.5111 -1.6533 178.4947 -2.0852 176.7167 -175.3871 3.4148 1.2057 -176.7858 174.0815 -3.9099 37.4126 -143.8335 -135.5182 43.2356 179.4677 0.2383 0.17 -179.0594 179.7118 -0.6654 -1.0375 178.5853 1.4194 -179.3506 -177.3594 1.8706 0.3411 -179.278 178.3585 -1.2606 179.0241 -64.4426 62.2352 60.3001 176.8334 -56.4888 -61.692 54.8413 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 283.60639999999984 AuxInfo=1/0/N:18,19,11,12,13,14,20,16,9,10,15,17,1,6,8,5,7,2,3,4/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.2,18.1,19.1,20.1/rA:35ClO1O1O1NNNN2C3C3C3C3C3C3C3CC3CCCHHHHHHHHHHHHHHH/rB:;;;;;;s4s7;;s6;s9;s9;s10s11;s10s12;s2s5s9;s7;s3s6s7;s5;s5;s1s16;s11;s12;s13;s14;s6;s16;s16;s18;s18;s18;s19;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.668810 0.000000 4.785205 7.168786 0.000000 4.614145 10.223928 4.593027 0.000000 12.057768 2.337663 7.296277 10.356278 0.000000 6.200283 6.298846 2.333065 4.009383 6.438494 0.000000 4.058615 8.564628 2.306567 2.287337 8.697403 2.385855 0.000000 4.910007 8.997183 3.659350 1.235619 9.131247 2.780708 1.492181 0.000000 9.853440 2.298325 5.210372 8.155896 2.464774 4.184911 6.486607 6.920361 0.000000 7.355366 4.931199 2.963990 5.385315 5.076023 1.395264 3.732259 4.150881 2.789647 0.000000 9.739377 3.163620 5.297265 7.434421 3.315968 3.690540 6.076394 6.218694 1.394960 2.415927 0.000000 8.822264 3.173815 4.129751 7.681723 3.316680 3.691085 5.758248 6.463782 1.394769 2.415981 2.416025 0.000000 8.565119 4.418702 4.345068 6.042601 4.565150 2.415984 4.780154 4.831367 2.415912 1.394880 1.394752 2.789719 0.000000 7.505810 4.426127 2.805887 6.344205 4.565722 2.416610 4.368446 5.142807 2.415843 1.394760 2.789649 1.394895 2.415871 0.000000 11.210575 1.238306 6.549334 9.604477 1.407011 5.639095 7.932230 8.369305 1.454184 4.243831 2.467342 2.467661 3.746324 3.746617 0.000000 2.729350 9.712403 2.806958 2.681622 9.840744 3.746371 1.458410 2.532130 7.676377 5.010816 7.408211 6.787053 6.162206 5.399436 9.095540 0.000000 4.898563 7.253990 1.233315 3.584864 7.387818 1.412922 1.412134 2.526680 5.184344 2.529519 4.942257 4.369261 3.766515 2.974940 6.612499 2.497176 0.000000 13.443185 2.883353 8.687066 11.805173 1.456111 7.883608 10.145088 10.579284 3.821691 6.512035 4.638285 4.647345 5.950935 5.958075 2.506383 11.274247 8.824578 0.000000 11.755344 3.661565 6.986916 9.903368 1.461379 6.149272 8.294240 8.714100 2.889225 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0.95090 0.98695 0.07265 0.19294 0.22291 1.17421 0.81437 0.73508 0.69367 0.95920 0.94412 0.80622 0.20037 0.19439 0.09452 1.17430 0.81418 0.73227 0.75266 0.83273 0.90644 0.91880 0.13458 0.20485 0.14470 0.51828 0.23002 0.51858 0.23027 0.51883 0.24598 0.51127 0.18001 0.49298 0.17591 0.50724 0.21969 0.50613 0.21440 0.50737 0.21516 0.51597 0.25909 0.51599 0.26009 0.51638 0.25758 0.51628 0.25600 0.51320 0.22170 0.51150 0.19565 0.51247 0.20924 -1.8465 -2.5428 -3.5061 4.7083 -131.4648 -126.3017 -126.8949 2.1475 20.1771 -2.9293 -3.2443 1.9187 1.3256 2.1475 20.1771 -2.9293 -334.2276 -50.9843 -10.6718 -92.2356 -42.8098 -96.6773 -6.5813 -20.7627 4.9744 14.8471 -13631.2089 -1154.6705 -546.7413 -370.5428 349.8776 -295.5684 -16.0230 -16.2344 -10.6237 -2599.9696 -2315.9902 -277.3702 -66.8651 -25.3209 -89.4495 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 0 283.60639999999984 AuxInfo=1/0/N:18,19,11,12,13,14,20,16,9,10,15,17,1,6,8,5,7,2,3,4/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.2,18.1,19.1,20.1/rA:35ClO1O1O1NNNN2C3C3C3C3C3C3C3CC3CCCHHHHHHHHHHHHHHH/rB:;;;;;;s4s7;;s6;s9;s9;s10s11;s10s12;s2s5s9;s7;s3s6s7;s5;s5;s1s16;s11;s12;s13;s14;s6;s16;s16;s18;s18;s18;s19;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.190006 0.000000 4.791169 7.683666 0.000000 4.803751 10.057157 4.605536 0.000000 12.103175 2.331404 7.366527 10.509576 0.000000 6.249711 6.413160 2.370715 3.906925 6.640503 0.000000 4.135383 8.747878 2.347363 2.261947 8.868759 2.364208 0.000000 5.015807 8.838478 3.588431 1.274313 9.241413 2.632932 1.403770 0.000000 10.041966 2.408621 5.395556 8.090899 2.503188 4.265785 6.575218 6.829654 0.000000 7.430224 5.042817 3.023975 5.298162 5.231505 1.422106 3.744045 4.025863 2.845411 0.000000 9.845641 2.899849 5.418065 7.271834 3.692323 3.720709 6.082071 6.058302 1.419111 2.449928 0.000000 9.018115 3.610428 4.313374 7.671329 3.098687 3.767576 5.871492 6.398669 1.417913 2.440494 2.437537 0.000000 8.631573 4.257475 4.420218 5.868205 4.904057 2.424202 4.753538 4.657609 2.454176 1.421922 1.403995 2.813278 0.000000 7.660899 4.779758 2.952792 6.358637 4.483564 2.500724 4.478495 5.095185 2.467511 1.419043 2.832049 1.409448 2.456920 0.000000 11.472655 1.276144 6.820792 9.567835 1.395446 5.768209 8.079228 8.313593 1.508812 4.349663 2.505146 2.579230 3.808515 3.868467 0.000000 2.778666 10.027331 2.818615 2.754159 9.982727 3.739451 1.480315 2.535115 7.801883 5.037367 7.446197 6.935624 6.161241 5.526923 9.293862 0.000000 4.982505 7.494853 1.259866 3.582345 7.478538 1.376308 1.460838 2.442766 5.255831 2.510946 4.949857 4.447369 3.742427 3.042972 6.750254 2.546743 0.000000 13.476434 2.773191 8.775705 11.925522 1.473818 8.063975 10.305338 10.659450 3.848730 6.646333 4.932682 4.493811 6.231402 5.897674 2.464760 11.417781 8.912242 0.000000 11.773837 3.691924 7.006477 10.401897 1.472568 6.569147 8.645387 9.143259 3.009118 5.251912 4.213248 3.134711 5.183685 4.363141 2.549541 9.648978 7.246981 2.490451 0.000000 1.882349 10.463280 3.399169 3.457808 10.552024 4.493123 2.485976 3.382811 8.368242 5.701061 8.073721 7.454150 6.837011 6.080944 9.814225 1.538168 3.327278 11.930608 10.344262 0.000000 10.771959 2.641609 6.455478 7.883692 3.921770 4.597912 6.924119 6.729472 2.168095 3.445599 1.094285 3.424558 2.175260 3.925599 2.670896 8.335959 5.895706 4.947902 4.647916 8.965416 0.000000 9.379396 3.917627 4.735853 8.514960 2.892695 4.653530 6.577802 7.253426 2.181120 3.426093 3.434001 1.095283 3.908084 2.159021 2.815458 7.495982 5.120568 4.164203 2.765534 7.938579 4.332875 0.000000 8.726229 4.937200 4.920090 5.405827 5.828507 2.632857 4.719226 4.300163 3.445714 2.186795 2.169806 3.910302 1.097040 3.451061 4.673913 6.190207 4.007236 7.097685 6.150092 6.899306 2.506933 5.005018 0.000000 6.937765 5.716035 2.243535 6.313422 5.189846 2.754909 4.216291 5.104650 3.457071 2.179038 3.923249 2.180544 3.445856 1.091365 4.755130 5.019551 2.765016 6.568779 4.891077 5.503582 5.016539 2.492473 4.352851 0.000000 6.468684 6.773402 3.222457 3.315021 7.239929 1.028712 2.409002 2.088734 4.797610 2.107158 3.970144 4.547511 2.569278 3.402390 6.262691 3.888055 2.033790 8.638239 7.252702 4.677357 4.665645 5.512119 2.325826 3.770426 0.000000 2.954429 10.819440 3.822341 2.373753 10.815220 4.423593 2.093107 2.629849 8.599341 5.789038 8.129159 7.818322 6.792758 6.414091 10.104876 1.103067 3.394766 12.266470 10.456252 2.181122 8.956184 8.433239 6.679771 5.982019 4.364740 0.000000 2.963576 10.032587 2.483022 3.718952 9.733413 3.958266 2.098569 3.347614 7.720309 5.097282 7.534470 6.726810 6.340152 5.348034 9.186847 1.100584 2.643611 11.169623 9.258528 2.176463 8.491543 7.169229 6.522955 4.693011 4.323812 1.809424 0.000000 13.716564 2.290614 9.100253 12.043144 2.101485 8.236793 10.518411 10.790256 3.993969 6.818784 4.928516 4.801660 6.276492 6.183901 2.505413 11.682826 9.157019 1.100018 3.414857 12.107890 4.797084 4.587070 7.073251 6.922030 8.745570 12.538411 11.526482 0.000000 13.655669 3.669844 9.013699 12.476850 2.123822 8.576258 10.726755 11.203217 4.501545 7.180195 5.728418 4.858102 6.948408 6.254109 3.259331 11.744344 9.295239 1.106169 2.743595 12.196398 5.876347 4.287262 7.885586 6.773565 9.240344 12.640586 11.423362 1.806991 0.000000 14.226984 3.369368 9.470974 12.469533 2.138223 8.658869 10.920327 11.214806 4.477998 7.253228 5.416499 5.229002 6.736825 6.597943 3.126671 12.061141 9.555306 1.108034 2.801941 12.675485 5.302125 4.979705 7.530555 7.306221 9.177752 12.857632 11.799009 1.793110 1.798377 0.000000 12.683066 4.266299 7.915980 11.173367 2.115066 7.416809 9.483343 9.932356 3.894836 6.127987 4.942927 4.170201 5.951994 5.340618 3.281567 10.492420 8.122478 2.643890 1.107517 11.273031 5.221554 3.860626 6.839249 5.876236 8.043838 11.247914 10.076178 3.674412 2.912605 2.502917 0.000000 11.637948 4.389421 6.964314 10.729017 2.145502 6.891038 8.824105 9.472033 3.618438 5.629553 4.945009 3.352161 5.798627 4.522094 3.256474 9.701761 7.390540 2.903494 1.107976 10.314561 5.505535 2.636678 6.830774 4.826208 7.679753 10.566612 9.227226 3.843726 2.723618 3.375187 1.790903 0.000000 10.936038 3.916235 6.156482 9.426238 2.128703 5.657818 7.699354 8.180743 2.577198 4.402266 3.629712 2.576625 4.407449 3.604515 2.678831 8.714684 6.335302 3.418647 1.099330 9.499693 4.201130 2.474290 5.359598 4.161348 6.329535 9.478569 8.328417 4.215290 3.793692 3.703456 1.787264 1.794608 0.000000 2.428188 9.882324 2.952245 4.225048 9.928287 4.326640 2.804636 3.867428 7.835219 5.346318 7.685079 6.841018 6.554936 5.525429 9.227865 2.199024 3.157450 11.264457 9.757226 1.098933 8.620204 7.231307 6.764575 4.868821 4.703667 3.105991 2.510381 11.427954 11.465751 12.065061 10.731502 9.652846 8.984939 0.000000 2.427596 10.668234 4.143306 3.096693 10.985071 4.747429 2.795955 3.255024 8.694119 6.000956 8.258106 7.910740 6.982509 6.557189 10.133240 2.206442 3.804355 12.346259 10.898507 1.099334 9.066012 8.481714 6.902923 6.118235 4.729970 2.533820 3.107453 12.438627 12.673353 13.096598 11.837930 10.939664 10.059429 1.818818 0.000000 0.8325915 0.0907153 0.0846718 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= 218 218 218 218 218 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11935 NPrTT= 60495 LenC2= 9413 LenP2D= 29733. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 5.81D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 217 217 217 217 217 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1369.26020556139 -1368.11199057520 1.148214986192 -1368.93423797670 -0.822247401506 -1367.26082238571 1.673415590995 -1369.61208419985 -2.351261814143 -1369.50040768719 0.111676512660 -1369.71519670106 -0.214789013874 -1369.72532428058 -0.010127579515 -1369.72787360220 -0.002549321621 -1369.72851759068 -0.000643988484 -1369.72855295291 -0.000035362225 -1369.72856067402 -0.000007721113 -1369.72875608457 -0.000195410549 -1369.72875245426 0.000003630310 -1369.72875670337 -0.000004249106 -1369.72875668634 0.000000017023 -1369.72875686834 -0.000000181998 -1369.72875688698 -0.000000018641 -1369.72875688829 -0.000000001305 -1369.72875688850 -0.000000000209 -1369.72875688856 -0.000000000068 -1369.72875688855 0.000000000013 -1369.72875689 22 1.365360666902e+03 -6.357319528519e+03 2.052301765866e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 939524096 MDV= 534873228 LenX= 534873228 LenY= 534816143 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.26462744e-01 -1.00043271e+00 -1.37941960e+00 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 17 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.027796789 0.019433580 -0.010536193 -0.030184511 0.014741346 0.041661604 0.003058205 0.040152093 -0.008939087 0.027093177 -0.007970299 -0.001185258 0.023833914 0.000397775 0.016635574 0.032134637 -0.006961929 -0.002944045 0.021911273 -0.026816906 0.004110682 -0.039332741 0.019866069 -0.000053359 0.006658073 -0.004053898 -0.015782372 0.011361795 0.016459049 -0.004814071 0.002619137 -0.009445678 0.002277854 0.003114027 0.001528720 -0.000138874 -0.002462296 -0.014004328 0.004451704 -0.014445649 0.024759442 -0.002427046 -0.019490057 -0.005628734 -0.030111532 -0.002385127 0.012138899 -0.015857510 -0.032352724 -0.038700444 0.012509497 0.003287421 0.000265319 0.002572188 -0.007746243 0.000903943 -0.000763972 -0.021527249 -0.017352970 0.020384370 -0.004080134 -0.003437766 0.001121284 -0.002508992 0.004543134 -0.000778380 0.003645004 -0.005970674 0.001022612 0.011720875 -0.001446216 -0.001015355 0.009708864 -0.007069403 0.000322935 0.003503235 -0.007419743 0.002022645 -0.003567705 0.003802741 -0.001304469 0.001962225 0.001080110 0.005811867 -0.005986048 0.005802824 -0.005442310 -0.007576983 -0.005598804 -0.002882921 -0.002589787 -0.007276552 -0.006992192 -0.000849894 0.003998167 -0.009528097 0.005318402 0.000336176 0.004652507 -0.003996634 0.003043781 -0.000131922 0.002355721 -0.004098824 0.002071642 0.041661604 0.013918946 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1369.75679663793 -1369.75682436977 -0.000027731843 -1369.75682066661 0.000003703162 -1369.75694241391 -0.000121747305 -1369.75694103626 0.000001377652 -1369.75694284017 -0.000001803908 -1369.75694274151 0.000000098661 -1369.75694287893 -0.000000137425 -1369.75694288850 -0.000000009569 -1369.75694288936 -0.000000000861 -1369.75694288945 -0.000000000084 -1369.75694288943 0.000000000020 -1369.75694288946 -0.000000000030 -1369.75694289 13 1.364310575824e+03 -6.318210150881e+03 2.033292405731e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 939524096 MDV= 534873228 LenX= 534873228 LenY= 534816143 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 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 -100.700645 -18.827099 -18.782537 -18.730009 -14.155775 -14.110585 -14.073459 -14.039480 -10.073638 -10.001084 -9.979816 -9.974610 -9.972619 -9.939831 -9.930300 -9.928957 -9.927048 -9.925907 -9.924172 -9.921676 -9.179240 -7.005227 -6.991354 -6.990974 -1.090550 -1.009517 -0.943685 -0.918266 -0.893410 -0.855623 -0.797183 -0.788578 -0.727321 -0.712352 -0.697945 -0.666818 -0.659630 -0.639880 -0.612640 -0.590386 -0.578364 -0.537736 -0.522351 -0.509494 -0.498269 -0.481016 -0.473122 -0.464713 -0.446165 -0.432959 -0.430193 -0.420991 -0.412149 -0.405938 -0.402502 -0.396281 -0.390261 -0.386515 -0.382303 -0.367126 -0.366895 -0.361090 -0.358500 -0.354889 -0.346760 -0.334557 -0.331115 -0.318613 -0.293530 -0.283739 -0.265661 -0.263766 -0.261724 -0.246863 -0.229865 -0.223482 -0.208604 -0.198421 -0.146401 -0.078114 -0.056663 -0.042442 -0.028531 0.005011 0.046227 0.062375 0.069147 0.073933 0.077669 0.081401 0.084169 0.086644 0.095091 0.099720 0.120663 0.122900 0.132318 0.137513 0.141031 0.150161 0.154936 0.158408 0.166786 0.170737 0.175129 0.184816 0.192376 0.196434 0.198319 0.205772 0.210922 0.221048 0.222581 0.229177 0.242600 0.252569 0.260487 0.263308 0.268724 0.274368 0.281460 0.286205 0.288226 0.293217 0.309563 0.310111 0.321587 0.328736 0.336939 0.338421 0.345962 0.351200 0.355985 0.366754 0.372823 0.381349 0.384370 0.395374 0.404320 0.411515 0.422247 0.426092 0.434641 0.447370 0.448825 0.455422 0.463380 0.484755 0.493090 0.506806 0.512972 0.528214 0.536619 0.553902 0.587183 0.591498 0.604082 0.608022 0.614398 0.624321 0.633702 0.638546 0.653161 0.668718 0.683275 0.692628 0.704766 0.718283 0.726518 0.732281 0.763150 0.772969 0.800440 0.802205 0.825909 0.837368 0.861717 0.865264 0.875640 0.885472 0.906241 0.917598 0.923415 0.928881 0.937598 0.949278 0.963551 0.979865 1.011649 1.028393 1.034742 1.041913 1.060870 1.062702 1.073092 1.089305 1.115272 1.128415 1.134831 1.142586 1.168735 1.198815 1.206064 1.243735 1.253642 1.301330 1.365167 1.411610 1.424644 1.430476 1.486763 1.669617 1.681038 1.689486 5.894058 5.895243 5.909678 8.650328 22.271431 22.358404 22.459498 22.503075 22.518593 22.557735 22.564090 22.572034 22.573616 22.637312 22.709629 22.767392 31.276770 31.423862 31.481104 31.491154 41.470947 41.514280 41.562576 217.524764 137.017137 29.116455 29.117195 29.117789 22.048799 22.043881 22.043898 22.047261 15.958815 15.957006 15.956974 15.957989 15.957404 15.957704 15.953968 15.954316 15.954286 15.957416 15.954436 15.954057 21.398412 20.479546 20.497561 20.498104 2.473036 2.418291 2.399505 2.360107 2.060285 2.104004 1.649968 2.163527 2.049737 1.995299 1.616911 1.682984 1.847234 1.824750 1.841239 1.448488 1.635163 1.614373 1.563446 1.410073 1.907332 1.583889 1.626228 1.516485 1.283932 1.180575 1.410562 1.349272 1.560331 1.570214 1.764876 1.533197 1.426262 1.612897 1.940637 1.053223 1.944217 1.264653 1.448729 1.411090 1.320900 1.572369 1.787371 1.506696 1.586806 2.236035 2.306311 2.320801 2.424012 1.152549 2.566256 1.718996 1.929196 2.279563 2.512500 1.830440 1.407847 2.470035 2.353500 2.069118 1.991649 1.706591 1.552956 1.921099 1.872524 1.779355 1.559127 1.580440 1.516758 1.443372 1.229611 1.648026 1.393453 1.375043 1.137526 1.625096 1.288201 1.301856 1.414954 1.332459 1.450539 1.599425 1.498399 1.599902 1.738552 1.442879 1.352070 1.342889 1.827910 1.547733 1.716899 1.618764 1.357621 1.545054 1.778763 1.461337 2.081839 1.602719 2.044108 1.336912 1.356061 1.886713 1.423687 1.672654 2.068587 1.819563 1.974808 2.091387 2.127297 2.241697 1.816459 2.137127 2.011005 2.215505 1.847718 2.328444 1.711955 2.247847 2.247038 1.956393 2.295569 2.149124 2.257428 2.009515 2.958119 2.175722 2.496508 1.957559 2.369455 2.545750 2.346315 2.405512 2.478783 3.217929 2.515109 2.299928 2.465513 2.723764 2.117613 2.497749 2.514445 2.457154 3.059291 2.498798 2.964963 2.466551 2.744681 2.377577 2.645234 2.837361 2.563186 2.865298 2.933863 2.766442 2.711343 2.888629 2.899946 2.871423 2.852782 2.836007 2.915024 2.766500 2.919379 2.890308 2.779727 2.673522 2.892116 2.990074 2.854418 2.770760 2.615669 2.637090 2.642713 2.773906 2.829915 2.778249 2.824849 3.303530 2.747416 3.018048 2.874000 3.067346 3.173700 3.482300 3.590393 3.519705 3.572648 5.023305 5.019891 5.156697 16.519222 16.531087 16.558423 34.764183 57.409284 57.396979 57.409188 57.408412 57.392259 57.403379 57.402380 57.391613 57.388193 57.389533 57.398891 57.382982 80.082700 80.066577 80.072999 80.072742 105.844155 105.844914 105.844726 561.714931 1.364310575824D+03 PT6906.300S 2017-06-21T15:14:52.000+02:00 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 Cl O O O N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.011063 -0.246676 -0.237725 -0.177651 -0.120270 -0.487368 -0.212169 0.073309 0.334789 0.478369 -0.366003 -0.403863 -0.447038 -0.331406 0.078068 -0.352285 0.300504 -0.608721 -0.616162 -0.615508 0.251695 0.251155 0.235188 0.308720 0.331112 0.273065 0.279467 0.277471 0.224940 0.223925 0.226039 0.227727 0.265095 0.292847 0.278295 0.00000 -14.11059 -14.07346 -14.03948 -10.07364 -10.00108 -9.97982 -9.97461 -9.97262 -9.93983 -9.93030 -9.92896 -9.92705 -9.92591 -9.92417 -9.92168 -9.17924 -7.00523 -6.99135 -6.99097 -1.09055 -1.00952 -0.94369 -0.91827 -0.89341 -0.85562 -0.79718 -0.78858 -0.72732 -0.71235 -0.69795 -0.66682 -0.65963 -0.63988 -0.61264 -0.59039 -0.57836 -0.53774 -0.52235 -0.50949 -0.49827 -0.48102 -0.47312 -0.46471 -0.44616 -0.43296 -0.43019 -0.42099 -0.41215 -0.40594 -0.40250 -0.39628 -0.39026 -0.38652 -0.38230 -0.36713 -0.36689 -0.36109 -0.35850 -0.35489 -0.34676 -0.33456 -0.33112 -0.31861 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-0.07495 -0.10975 -0.73063 0.07550 0.45333 -0.22104 0.07760 0.06112 0.10859 -0.28406 0.05815 -0.08549 -0.64454 -1.39696 -0.24305 0.00376 -0.02197 -0.08097 -0.34311 -0.14407 -0.46637 0.01706 0.25697 -0.05983 0.31283 -0.25595 0.43279 -0.87020 -1.52386 0.68762 -0.64755 0.03607 -0.53968 -1.68062 -0.40144 0.21571 -0.15465 0.36111 0.15041 -0.36926 0.23036 0.05711 -0.14374 0.13050 0.03603 0.19800 -0.08405 0.03537 -0.13545 0.03103 -0.22290 0.00720 0.06736 -0.03920 0.00444 0.00769 -0.15690 0.01378 -0.00372 0.00290 0.00136 0.06240 0.07737 -0.00284 -0.00074 0.00174 0.01348 0.00541 0.00768 0.00625 -0.00697 -0.00149 -0.00014 -0.00630 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74383 1.22403 0.97405 1.01222 1.08464 0.92632 1.78952 1.79773 1.80003 0.22869 0.22807 0.22786 0.75142 0.85544 0.88498 0.71011 0.87761 0.92034 1.13252 0.85919 0.97093 0.87125 1.26181 1.04567 1.06597 0.41351 0.38259 0.28303 1.13253 0.85917 0.97504 0.85963 1.30006 1.03069 1.04853 0.43378 0.25007 0.36062 1.13274 0.85884 0.99324 0.93015 0.99827 1.24324 1.05011 0.22437 0.41639 0.37832 1.15920 0.83114 0.82066 0.68427 0.96430 1.15090 0.95686 0.10597 0.39274 0.07181 1.15908 0.83115 0.82066 0.74824 0.97231 1.03487 1.13170 0.13951 0.22712 0.40743 1.15945 0.83069 0.84677 0.73648 0.97314 0.95676 1.07483 0.16523 0.10875 0.33979 1.16042 0.82969 0.95374 0.84725 1.03561 0.85958 0.81024 0.08718 0.15364 0.22273 1.17435 0.81395 0.75419 0.44381 0.89526 0.89466 0.81646 -0.06967 -0.16625 0.17353 1.17440 0.81410 0.76653 0.30772 0.80038 0.93276 0.83619 -0.09320 -0.15715 0.12494 1.17440 0.81399 0.75507 0.56461 0.92503 0.90319 0.77712 0.07710 0.16946 0.19596 1.17439 0.81397 0.75146 0.56951 0.92338 0.90677 0.78079 0.01586 0.15334 0.22229 1.17433 0.81408 0.74652 0.56587 0.92560 0.89257 0.81223 0.14075 0.14611 0.23242 1.17433 0.81406 0.74885 0.56203 0.93070 0.90063 0.79955 0.06143 0.15032 0.22417 1.17452 0.81399 0.78699 0.26545 0.89855 0.76398 0.82825 0.09768 0.17514 0.04921 1.17430 0.81426 0.73740 0.62000 0.84085 0.89123 0.91612 0.09934 0.10149 0.13821 1.17445 0.81440 0.79462 0.12164 0.83534 0.85687 0.81057 0.07614 0.06830 0.13914 1.17425 0.81438 0.73329 0.69704 0.76811 0.93843 0.98337 0.07728 0.19741 0.22998 1.17425 0.81441 0.73320 0.70955 0.95677 0.95073 0.78144 0.20523 0.21612 0.09056 1.17445 0.81415 0.73579 0.76379 0.80314 0.88195 0.90444 0.15542 0.17638 0.16030 0.51100 0.21881 0.51604 0.23472 0.51417 0.25265 0.50691 0.19428 0.47906 0.16931 0.50344 0.22389 0.50403 0.21957 0.50354 0.21528 0.51133 0.26693 0.51003 0.26548 0.51105 0.25620 0.51115 0.26102 0.51096 0.22629 0.50840 0.19752 0.50898 0.21161 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 Cl O O O N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.036909 -0.286487 -0.250107 -0.225669 -0.137845 -0.472085 -0.191881 0.039910 0.269695 0.493317 -0.355924 -0.311765 -0.450499 -0.366071 0.146234 -0.333205 0.308554 -0.613546 -0.632270 -0.569809 0.270187 0.249238 0.233184 0.298812 0.351632 0.272669 0.276398 0.281186 0.221735 0.224487 0.232749 0.227833 0.262754 0.294085 0.279411 0.00000 -8.39556162e-01 9.24258506e-03 -1.19187128e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1339 0.0235 -3.0294 3.7056 -138.7318 -128.1087 -125.9727 -9.6490 19.4649 2.2441 -7.7941 2.8290 4.9650 -9.6490 19.4649 2.2441 -342.1283 -23.6784 4.3548 -94.9427 27.7214 -102.5193 -22.0291 -2.3257 8.4171 15.7881 -14201.2100 -1255.0285 -579.0408 -872.0018 351.8095 -466.0963 163.6492 -29.4684 180.3414 -2730.9944 -2357.8850 -299.6261 167.8558 -45.9757 -169.0693 0 -1369.7569429 2.839E-9 3.216E-5 -5.7947127,2.1033238,3.6913889,-7.1737954,14.4716681,1.668404 C01 [X(C12H15Cl1N4O3)] -0.8395562 0.0092426 -1.1918713 @ -0.000056552 -0.000031913 0.000024790 0.000002469 -0.000026667 0.000046839 0.000020573 -0.000019220 0.000034693 -0.000028727 0.000034325 -0.000013018 0.000132617 -0.000026531 0.000010856 -0.000004243 0.000017820 0.000022144 0.000127056 0.000006328 0.000003127 0.000010982 -0.000021872 0.000010736 0.000025729 0.000005540 0.000012961 -0.000011242 -0.000025894 0.000007068 -0.000023144 0.000013420 -0.000012290 0.000028221 -0.000016909 -0.000004025 0.000023905 0.000010171 -0.000004026 -0.000037857 0.000013075 0.000002543 -0.000065831 0.000016025 -0.000091420 -0.000051760 -0.000040888 0.000004967 -0.000105383 0.000009111 -0.000075865 -0.000046254 0.000016590 0.000007540 -0.000032751 0.000014853 0.000042874 0.000085903 0.000067025 -0.000023136 0.000002293 0.000002383 0.000002603 -0.000000044 0.000003831 0.000003229 -0.000004459 0.000003562 -0.000001500 0.000002838 -0.000005317 0.000001627 0.000009196 0.000004158 0.000003698 0.000006159 0.000003932 0.000000718 0.000004704 0.000000401 0.000003535 0.000003935 0.000000037 -0.000009995 0.000008326 -0.000000109 -0.000008472 0.000006876 0.000004294 0.000005597 0.000009561 -0.000023056 -0.000012403 -0.000021099 -0.000006331 0.000003133 -0.000004597 0.000009659 -0.000000583 -0.000007782 -0.000008520 0.000001899 -0.000009619 -0.000003311 -0.000000447 283.60639999999984 AuxInfo=1/0/N:18,19,11,12,13,14,20,16,9,10,15,17,1,6,8,5,7,2,3,4/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.2,18.1,19.1,20.1/rA:35ClO1O1O1NNNN2C3C3C3C3C3C3C3CC3CCCHHHHHHHHHHHHHHH/rB:;;;;;;s4s7;;s6;s9;s9;s10s11;s10s12;s2s5s9;s7;s3s6s7;s5;s5;s1s16;s11;s12;s13;s14;s6;s16;s16;s18;s18;s18;s19;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000096995 EM64L-G09RevD.01 23-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C12H15ClN4O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 283.60639999999984 0 1 AuxInfo=1/0/N:18,19,11,12,13,14,20,16,9,10,15,17,1,6,8,5,7,2,3,4/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.2,18.1,19.1,20.1/rA:35ClO1O1O1NNNN2C3C3C3C3C3C3C3CC3CCCHHHHHHHHHHHHHHH/rB:;;;;;;s4s7;;s6;s9;s9;s10s11;s10s12;s2s5s9;s7;s3s6s7;s5;s5;s1s16;s11;s12;s13;s14;s6;s16;s16;s18;s18;s18;s19;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9530.inp" -scrdir="/scratch/" chk=000096995-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 000096995 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 35 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 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 (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| 0.000150 0.000048 0.114077 0.029223 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.185238e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1550.8501923802 238 552 238 78 78 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 35 35 35 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 0 283.60639999999984 AuxInfo=1/0/N:18,19,11,12,13,14,20,16,9,10,15,17,1,6,8,5,7,2,3,4/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.2,18.1,19.1,20.1/rA:35ClO1O1O1NNNN2C3C3C3C3C3C3C3CC3CCCHHHHHHHHHHHHHHH/rB:;;;;;;s4s7;;s6;s9;s9;s10s11;s10s12;s2s5s9;s7;s3s6s7;s5;s5;s1s16;s11;s12;s13;s14;s6;s16;s16;s18;s18;s18;s19;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.190006 0.000000 4.791169 7.683667 0.000000 4.803750 10.057158 4.605536 0.000000 12.103175 2.331404 7.366528 10.509576 0.000000 6.249710 6.413161 2.370715 3.906924 6.640503 0.000000 4.135383 8.747879 2.347363 2.261946 8.868760 2.364208 0.000000 5.015807 8.838478 3.588431 1.274313 9.241413 2.632932 1.403770 0.000000 10.041965 2.408621 5.395556 8.090898 2.503188 4.265785 6.575218 6.829654 0.000000 7.430224 5.042818 3.023974 5.298161 5.231506 1.422106 3.744045 4.025863 2.845412 0.000000 9.845640 2.899850 5.418065 7.271833 3.692323 3.720709 6.082071 6.058302 1.419111 2.449928 0.000000 9.018115 3.610429 4.313374 7.671330 3.098687 3.767577 5.871493 6.398670 1.417913 2.440495 2.437537 0.000000 8.631573 4.257476 4.420219 5.868205 4.904057 2.424203 4.753538 4.657610 2.454176 1.421923 1.403994 2.813278 0.000000 7.660899 4.779758 2.952792 6.358637 4.483564 2.500725 4.478495 5.095185 2.467511 1.419044 2.832050 1.409448 2.456921 0.000000 11.472655 1.276145 6.820792 9.567835 1.395446 5.768210 8.079228 8.313593 1.508812 4.349664 2.505146 2.579230 3.808515 3.868467 0.000000 2.778666 10.027332 2.818615 2.754159 9.982728 3.739451 1.480316 2.535115 7.801883 5.037367 7.446197 6.935625 6.161241 5.526923 9.293862 0.000000 4.982505 7.494854 1.259866 3.582345 7.478538 1.376308 1.460839 2.442766 5.255831 2.510946 4.949856 4.447369 3.742427 3.042972 6.750254 2.546744 0.000000 13.476433 2.773191 8.775705 11.925522 1.473817 8.063975 10.305338 10.659450 3.848730 6.646333 4.932682 4.493811 6.231402 5.897673 2.464760 11.417781 8.912242 0.000000 11.773837 3.691924 7.006477 10.401897 1.472568 6.569147 8.645387 9.143259 3.009119 5.251912 4.213249 3.134712 5.183685 4.363141 2.549541 9.648979 7.246982 2.490451 0.000000 1.882348 10.463280 3.399169 3.457808 10.552025 4.493123 2.485976 3.382811 8.368242 5.701061 8.073721 7.454150 6.837011 6.080945 9.814225 1.538168 3.327279 11.930609 10.344263 0.000000 10.771959 2.641610 6.455478 7.883692 3.921770 4.597912 6.924119 6.729471 2.168095 3.445600 1.094285 3.424559 2.175259 3.925600 2.670896 8.335959 5.895705 4.947903 4.647917 8.965416 0.000000 9.379395 3.917628 4.735853 8.514960 2.892696 4.653531 6.577802 7.253426 2.181120 3.426094 3.434001 1.095283 3.908084 2.159020 2.815459 7.495983 5.120567 4.164203 2.765535 7.938579 4.332875 0.000000 8.726229 4.937200 4.920090 5.405826 5.828508 2.632858 4.719226 4.300163 3.445715 2.186795 2.169806 3.910302 1.097041 3.451062 4.673914 6.190208 4.007236 7.097685 6.150093 6.899306 2.506933 5.005019 0.000000 6.937765 5.716035 2.243535 6.313422 5.189846 2.754909 4.216291 5.104650 3.457070 2.179037 3.923248 2.180544 3.445856 1.091364 4.755130 5.019551 2.765015 6.568779 4.891077 5.503582 5.016539 2.492473 4.352851 0.000000 6.468684 6.773403 3.222458 3.315020 7.239930 1.028712 2.409002 2.088734 4.797611 2.107159 3.970145 4.547512 2.569278 3.402391 6.262692 3.888055 2.033790 8.638240 7.252703 4.677357 4.665646 5.512120 2.325826 3.770426 0.000000 2.954429 10.819440 3.822340 2.373753 10.815220 4.423593 2.093107 2.629849 8.599341 5.789037 8.129158 7.818322 6.792758 6.414091 10.104876 1.103066 3.394766 12.266470 10.456252 2.181123 8.956184 8.433238 6.679770 5.982019 4.364739 0.000000 2.963575 10.032588 2.483022 3.718952 9.733413 3.958266 2.098569 3.347615 7.720309 5.097282 7.534470 6.726811 6.340152 5.348035 9.186848 1.100584 2.643611 11.169623 9.258528 2.176464 8.491543 7.169229 6.522955 4.693012 4.323813 1.809424 0.000000 13.716564 2.290613 9.100252 12.043144 2.101485 8.236793 10.518411 10.790256 3.993969 6.818785 4.928516 4.801660 6.276491 6.183900 2.505412 11.682826 9.157019 1.100018 3.414857 12.107890 4.797084 4.587070 7.073251 6.922030 8.745571 12.538410 11.526482 0.000000 13.655669 3.669843 9.013699 12.476850 2.123822 8.576258 10.726756 11.203217 4.501545 7.180196 5.728418 4.858102 6.948408 6.254109 3.259331 11.744345 9.295239 1.106169 2.743595 12.196398 5.876347 4.287262 7.885587 6.773565 9.240345 12.640586 11.423363 1.806990 0.000000 14.226984 3.369368 9.470974 12.469533 2.138223 8.658869 10.920328 11.214807 4.477999 7.253229 5.416499 5.229002 6.736825 6.597943 3.126671 12.061142 9.555306 1.108034 2.801941 12.675486 5.302126 4.979706 7.530556 7.306221 9.177753 12.857632 11.799010 1.793111 1.798377 0.000000 12.683066 4.266299 7.915980 11.173367 2.115066 7.416809 9.483343 9.932356 3.894836 6.127988 4.942928 4.170202 5.951995 5.340618 3.281567 10.492420 8.122478 2.643890 1.107517 11.273032 5.221555 3.860626 6.839250 5.876236 8.043839 11.247914 10.076179 3.674412 2.912604 2.502917 0.000000 11.637949 4.389421 6.964315 10.729017 2.145502 6.891038 8.824105 9.472033 3.618438 5.629554 4.945009 3.352162 5.798627 4.522094 3.256474 9.701761 7.390540 2.903494 1.107976 10.314562 5.505535 2.636679 6.830775 4.826209 7.679754 10.566612 9.227227 3.843726 2.723618 3.375187 1.790903 0.000000 10.936039 3.916236 6.156482 9.426238 2.128703 5.657819 7.699355 8.180743 2.577199 4.402266 3.629712 2.576626 4.407449 3.604515 2.678831 8.714685 6.335302 3.418647 1.099330 9.499694 4.201130 2.474291 5.359598 4.161348 6.329536 9.478569 8.328417 4.215290 3.793692 3.703456 1.787264 1.794608 0.000000 2.428187 9.882324 2.952245 4.225048 9.928287 4.326640 2.804636 3.867428 7.835219 5.346317 7.685079 6.841018 6.554936 5.525429 9.227866 2.199023 3.157450 11.264457 9.757226 1.098932 8.620204 7.231307 6.764575 4.868821 4.703668 3.105990 2.510381 11.427954 11.465751 12.065061 10.731502 9.652846 8.984939 0.000000 2.427597 10.668235 4.143306 3.096693 10.985072 4.747429 2.795954 3.255024 8.694119 6.000956 8.258106 7.910740 6.982509 6.557189 10.133241 2.206442 3.804355 12.346259 10.898507 1.099334 9.066012 8.481714 6.902923 6.118235 4.729970 2.533821 3.107453 12.438627 12.673354 13.096598 11.837930 10.939665 10.059430 1.818819 0.000000 C12H15ClN4O3 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 0 283.60639999999984 AuxInfo=1/0/N:18,19,11,12,13,14,20,16,9,10,15,17,1,6,8,5,7,2,3,4/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.2,18.1,19.1,20.1/rA:35ClO1O1O1NNNN2C3C3C3C3C3C3C3CC3CCCHHHHHHHHHHHHHHH/rB:;;;;;;s4s7;;s6;s9;s9;s10s11;s10s12;s2s5s9;s7;s3s6s7;s5;s5;s1s16;s11;s12;s13;s14;s6;s16;s16;s18;s18;s18;s19;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8325914 0.0907153 0.0846718 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= 11935 NPrTT= 60495 LenC2= 9413 LenP2D= 29733. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 5.81D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 216 217 217 217 217 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1369.29116411787 -1368.16415593388 1.127008183988 -1368.82739195569 -0.663236021808 -1367.04892583547 1.778466120222 -1369.66385116404 -2.614925328574 -1369.54009460973 0.123756554312 -1369.73307675990 -0.192982150174 -1369.75413012901 -0.021053369104 -1369.75629251143 -0.002162382425 -1369.75683642591 -0.000543914475 -1369.75687482155 -0.000038395645 -1369.75688319740 -0.000008375851 -1369.75688725074 -0.000004053338 -1369.75694669989 -0.000059449143 -1369.75694599497 0.000000704911 -1369.75694688364 -0.000000888667 -1369.75694699302 -0.000000109378 -1369.75694710822 -0.000000115200 -1369.75694712179 -0.000000013568 -1369.75694712248 -0.000000000694 -1369.75694712256 -0.000000000082 -1369.75694712253 0.000000000032 -1369.75694712 22 1.364310460734e+03 -6.318209742451e+03 2.033292142214e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477101. IVT= 191800 IEndB= 191800 NGot= 939524096 MDV= 534872836 LenX= 534872836 LenY= 534815751 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= 28441 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523504 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411295852. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.25D-14 1.00D-09 XBig12= 7.31D+02 1.29D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.25D-14 1.00D-09 XBig12= 3.13D+02 4.02D+00. 105 vectors produced by pass 2 Test12= 1.25D-14 1.00D-09 XBig12= 1.22D+00 1.02D-01. 105 vectors produced by pass 3 Test12= 1.25D-14 1.00D-09 XBig12= 8.75D-04 4.76D-03. 87 vectors produced by pass 4 Test12= 1.25D-14 1.00D-09 XBig12= 1.88D-07 4.53D-05. 15 vectors produced by pass 5 Test12= 1.25D-14 1.00D-09 XBig12= 1.03D-11 3.26D-07. 2 vectors produced by pass 6 Test12= 1.25D-14 1.00D-09 XBig12= 1.82D-15 4.77D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 524 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 324.925 9.791 182.274 10.108 -8.715 101.412 504.893 22.277 433.248 34.405 -32.818 170.491 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2445.500S 2017-06-23T22:06:09.000+02:00 -100.70064 -18.82711 -18.78254 -18.73001 -14.15578 -14.11058 -14.07346 -14.03949 -10.07363 -10.00110 -9.97983 -9.97460 -9.97262 -9.93983 -9.93031 -9.92896 -9.92706 -9.92590 -9.92418 -9.92169 -9.17923 -7.00522 -6.99135 -6.99097 -1.09056 -1.00952 -0.94369 -0.91827 -0.89341 -0.85563 -0.79719 -0.78858 -0.72732 -0.71235 -0.69795 -0.66682 -0.65963 -0.63988 -0.61264 -0.59039 -0.57837 -0.53774 -0.52235 -0.50950 -0.49827 -0.48102 -0.47312 -0.46471 -0.44616 -0.43296 -0.43020 -0.42099 -0.41215 -0.40594 -0.40250 -0.39628 -0.39026 -0.38652 -0.38231 -0.36712 -0.36690 -0.36109 -0.35850 -0.35489 -0.34676 -0.33456 -0.33112 -0.31862 -0.29354 -0.28374 -0.26566 -0.26376 -0.26172 -0.24687 -0.22987 -0.22348 -0.20861 -0.19843 -0.14641 -0.07812 -0.05667 -0.04244 -0.02853 0.00501 0.04623 0.06238 0.06914 0.07392 0.07767 0.08140 0.08416 0.08664 0.09509 0.09971 0.12067 0.12290 0.13231 0.13750 0.14098 0.15015 0.15489 0.15841 0.16679 0.17073 0.17513 0.18483 0.19230 0.19644 0.19831 0.20580 0.21093 0.22106 0.22255 0.22923 0.24261 0.25253 0.26050 0.26329 0.26870 0.27434 0.28143 0.28619 0.28823 0.29321 0.30956 0.31013 0.32160 0.32877 0.33693 0.33842 0.34595 0.35120 0.35596 0.36675 0.37281 0.38131 0.38439 0.39534 0.40432 0.41151 0.42222 0.42610 0.43459 0.44731 0.44878 0.45542 0.46337 0.48470 0.49309 0.50675 0.51295 0.52817 0.53660 0.55390 0.58720 0.59151 0.60406 0.60801 0.61438 0.62430 0.63369 0.63855 0.65317 0.66871 0.68326 0.69261 0.70479 0.71827 0.72652 0.73226 0.76318 0.77296 0.80042 0.80217 0.82586 0.83738 0.86173 0.86527 0.87562 0.88548 0.90626 0.91760 0.92344 0.92888 0.93763 0.94929 0.96357 0.97985 1.01166 1.02838 1.03472 1.04189 1.06087 1.06268 1.07309 1.08928 1.11527 1.12842 1.13485 1.14259 1.16868 1.19881 1.20605 1.24372 1.25364 1.30133 1.36517 1.41159 1.42467 1.43047 1.48675 1.66962 1.68106 1.68946 5.89407 5.89522 5.90970 8.65034 22.27142 22.35841 22.45950 22.50306 22.51859 22.55773 22.56408 22.57203 22.57361 22.63730 22.70962 22.76738 31.27677 31.42387 31.48110 31.49115 41.47094 41.51428 41.56257 217.52477 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 Cl O O O N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.036891 -0.286405 -0.250211 -0.225648 -0.137740 -0.472233 -0.191945 0.039889 0.269307 0.493283 -0.355825 -0.311614 -0.450562 -0.366042 0.146187 -0.333112 0.308898 -0.613444 -0.632387 -0.569825 0.270136 0.249242 0.233203 0.298852 0.351655 0.272657 0.276360 0.281158 0.221699 0.224477 0.232752 0.227837 0.262807 0.294076 0.279408 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 Cl O O O N N N N C C C C C C C C C C C C -0.036891 -0.286405 -0.250211 -0.225648 -0.137740 -0.120578 -0.191945 0.039889 0.269307 0.493283 -0.085689 -0.062373 -0.217359 -0.067191 0.146187 0.215905 0.308898 0.113891 0.091009 0.003660 0.00000 -8.52748185e-01 -5.60739576e-01 1.04059473e+00 3.24925489e+02 9.79074425e+00 1.82274037e+02 1.01084917e+01 -8.71454299e+00 1.01411706e+02 -9.8902 -5.2286 -1.6095 -0.0006 0.0005 0.0019 15.0016 23.5767 29.1233 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.0503 23.3790 29.1128 54.8694 59.6033 68.7122 70.6000 98.3293 114.2934 122.3123 132.1901 151.9971 178.0657 193.0430 224.6590 226.6430 256.3614 280.0195 317.6777 330.4264 341.9234 366.2457 382.8325 407.5607 418.2586 459.5993 479.2624 485.3347 548.1319 612.1575 630.9647 680.6443 684.3417 695.3464 702.5051 739.9528 758.5167 787.7075 791.7157 828.9242 848.0243 851.0706 869.7179 909.3225 921.2752 967.9923 989.9842 1008.6356 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