Gaussian 09 GINC-KIMIK2023 CBGUSER 000246404 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 293.6177999999998 0 1 AuxInfo=1/0/N:20,18,19,15,16,12,17,11,8,9,13,14,7,10,21,1,6,3,2,4,5/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,19.1,21.1/rA:33ClO1OOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s1;s7;s6;s2s6s7;s9;s9;;s3s11s13;s8;s8;s12s13;s15;s16;s18s19;s4s5s13;s7;s6;s11;s12;s15;s16;s17;s18;s19;s20;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27655.inp" -scrdir="/scratch/" chk=000246404.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000246404 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 35 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 11 11 12 12 13 13 13 15 15 16 16 17 18 18 19 19 20 7 10 14 32 21 33 21 9 10 23 8 10 22 15 16 11 12 14 24 17 25 14 17 21 18 26 19 27 28 20 29 20 30 31 1.7784 1.2057 1.348 1.0346 1.3695 0.9994 1.2275 1.4218 1.42 1.0285 1.5021 1.5387 1.1224 1.4026 1.4029 1.403 1.4178 1.4048 1.0874 1.3816 1.0958 1.421 1.4139 1.4479 1.3977 1.0889 1.3969 1.0919 1.0961 1.3986 1.0898 1.399 1.0902 1.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 21 9 9 10 1 1 1 8 8 10 7 7 15 6 6 11 2 2 6 9 9 14 9 9 17 14 14 17 3 3 11 8 8 18 8 8 19 12 12 13 15 15 20 16 16 20 18 18 19 4 4 5 3 4 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 32 33 10 23 23 8 10 22 10 22 22 15 16 16 11 12 12 6 7 7 14 24 24 17 25 25 17 21 21 11 13 13 18 26 26 19 27 27 13 28 28 20 29 29 20 30 30 19 31 31 5 13 13 113.1203 111.7638 126.1433 115.629 118.1116 109.053 107.3336 106.7073 113.2436 111.8082 108.3975 119.8646 120.0132 120.1221 116.869 122.366 120.7622 123.3381 123.6809 112.9411 118.7026 122.8554 118.4419 119.7339 120.0714 120.1943 118.208 119.2135 122.5785 115.6005 123.0404 121.359 119.7392 120.5882 119.6681 119.7905 120.063 120.1437 121.2341 120.439 118.3269 120.1958 119.8244 119.9792 120.1642 119.8133 120.0222 119.9859 120.015 119.9986 118.99 114.5756 126.4345 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 32 32 33 33 10 10 23 23 9 9 23 23 1 1 10 10 22 22 1 1 8 8 22 22 7 7 16 16 7 7 15 15 6 6 12 12 6 6 11 11 9 9 24 24 9 9 25 25 17 17 21 21 14 14 21 21 14 14 17 17 8 8 26 26 8 8 27 27 15 15 29 29 16 16 30 30 3 3 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 14 14 21 21 9 9 9 9 10 10 10 10 8 8 8 8 8 8 10 10 10 10 10 10 15 15 15 15 16 16 16 16 11 11 11 11 12 12 12 12 14 14 14 14 17 17 17 17 14 14 14 14 17 17 17 17 21 21 21 21 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 11 13 5 13 11 12 11 12 2 7 2 7 15 16 15 16 15 16 2 6 2 6 2 6 18 26 18 26 19 27 19 27 14 24 14 24 17 25 17 25 3 13 3 13 13 28 13 28 3 11 3 11 12 28 12 28 4 5 4 5 20 29 20 29 20 30 20 30 19 31 19 31 18 31 18 31 179.9693 -0.038 0.0133 -179.9946 -177.9055 2.7039 -1.9198 178.6896 0.6981 -177.0793 -175.1983 7.0243 -125.5642 54.3544 115.0044 -65.077 -7.8034 172.1152 12.077 -170.1544 132.4902 -49.7412 -102.8327 74.9358 -179.5761 1.1944 0.5054 -178.7241 179.5713 -1.0378 -0.5104 178.8805 -179.2511 0.8665 0.1499 -179.7324 179.2345 -0.9802 -0.1329 179.6524 179.9446 -0.0483 -0.1678 179.8394 0.0107 -179.9919 -179.7743 0.2231 179.9386 -0.0691 -0.0052 179.9871 0.088 -179.9094 -179.9702 0.0324 -179.9911 0.0004 0.0677 -179.9409 -0.1393 -179.8551 179.0973 -0.6185 0.1489 179.9641 -179.2415 0.5737 -0.2211 -179.963 179.4942 -0.2477 0.2163 179.9582 -179.5985 0.1434 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 173 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 61202 LenC2= 9921 LenP2D= 31559. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 3.62D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00097 0.00220 0.01294 0.01408 0.01557 0.01562 0.01599 0.01749 0.01824 0.01923 0.01964 0.02002 0.02040 0.02078 0.02091 0.02096 0.02098 0.02106 0.02108 0.02111 0.02116 0.02123 0.02140 0.02173 0.02210 0.03677 0.04591 0.05552 0.06534 0.07991 0.11333 0.14910 0.15722 0.15920 0.15994 0.16005 0.16007 0.16019 0.16023 0.16040 0.16087 0.16599 0.18512 0.20601 0.21803 0.22010 0.22338 0.22458 0.23443 0.23588 0.23788 0.24018 0.24428 0.24704 0.25112 0.25623 0.28582 0.29218 0.31297 0.31910 0.33084 0.33996 0.34122 0.34581 0.34789 0.34840 0.34854 0.35008 0.35034 0.35327 0.36677 0.39098 0.40581 0.41118 0.41459 0.41649 0.41856 0.42355 0.43036 0.44177 0.44725 0.45623 0.45798 0.46049 0.47046 0.47794 0.48382 0.50352 0.54189 0.61238 0.72716 0.79379 0.97801 RFO step: Lambda=-1.22644843D-08. 1 2 3 0.00160417 0.00000105 0.00000000 0.00000058 0.00000001 0.00000001 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 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 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 3.61013 2.38630 2.60420 1.92987 2.62444 1.87960 2.41953 2.67675 2.62635 1.93827 2.86757 2.92875 2.07733 2.68358 2.67977 2.67339 2.70309 2.66415 2.06958 2.64322 2.05987 2.72148 2.68815 2.75599 2.66773 2.07242 2.67036 2.07161 2.06699 2.67289 2.06983 2.67125 2.07006 2.06973 1.88747 1.90206 2.24819 2.02119 2.01370 1.95439 1.85751 1.81183 2.01654 1.95587 1.85259 2.05195 2.14988 2.08027 2.03923 2.13872 2.10523 2.18883 2.10030 1.99406 2.10000 2.12329 2.05989 2.07301 2.08907 2.12110 2.07455 2.06424 2.14439 2.06000 2.13491 2.08828 2.10124 2.09091 2.09103 2.09933 2.08599 2.09660 2.12529 2.09435 2.06354 2.09768 2.08931 2.09617 2.09966 2.08825 2.09521 2.08808 2.09710 2.09794 2.10027 2.01645 2.16647 3.13988 -0.00126 0.00174 -3.13941 3.13601 -0.00874 0.01194 -3.13282 -0.05706 3.08507 3.06708 -0.07398 -2.66117 0.53101 1.49163 -1.59937 -0.63330 2.55888 1.71569 -1.42641 -2.38615 0.75494 -0.20674 2.93435 -3.07695 0.05992 0.01615 -3.13017 3.07761 -0.11809 -0.01261 3.07487 3.13729 -0.00323 -0.00120 3.14146 -3.13621 0.00875 0.00211 -3.13612 -3.14142 -0.00026 -0.00086 3.14030 -0.00157 3.14015 3.13659 -0.00488 -3.14125 0.00080 0.00095 -3.14019 0.00013 -3.14158 3.14109 -0.00062 3.14094 -0.00020 -0.00003 -3.14116 -0.00674 -3.14046 3.13958 0.00586 -0.00033 3.12915 -3.08748 0.04199 -0.00633 -3.13501 3.12735 -0.00132 0.00987 3.13854 -3.11956 0.00911 0.00000 -0.00003 0.00001 0.00003 0.00001 0.00000 0.00003 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00003 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00004 0.00003 0.00001 0.00003 0.00000 -0.00004 -0.00001 -0.00007 -0.00004 -0.00001 -0.00001 0.00006 0.00006 0.00002 -0.00003 0.00000 -0.00005 0.00000 0.00005 0.00001 0.00006 -0.00007 -0.00002 0.00001 0.00011 0.00001 0.00000 0.00005 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00003 0.00006 0.00002 0.00002 0.00000 -0.00001 -0.00003 0.00000 0.00000 0.00004 -0.00006 0.00004 0.00000 -0.00005 0.00001 0.00000 -0.00004 0.00000 0.00004 0.00000 0.00000 -0.00003 -0.00004 0.00005 -0.00004 0.00000 0.00004 0.00020 0.00010 -0.00020 -0.00002 -0.00008 0.00004 -0.00005 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00003 0.00001 -0.00004 0.00003 -0.00001 0.00002 -0.00001 0.00002 -0.00003 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00007 0.00006 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00004 -0.00003 0.00001 0.00000 -0.00001 -0.00003 0.00005 -0.00002 -0.00007 -0.00001 0.00002 -0.00001 0.00012 0.00019 0.00012 0.00019 0.00010 0.00026 0.00010 0.00026 -0.00010 -0.00001 -0.00024 -0.00015 0.00004 0.00012 0.00191 0.00176 0.00198 0.00183 0.00175 0.00160 0.00014 0.00016 0.00005 0.00008 -0.00011 -0.00017 -0.00002 -0.00008 0.00006 0.00007 0.00000 0.00000 -0.00003 -0.00010 0.00004 -0.00003 0.00001 -0.00005 0.00001 -0.00005 -0.00002 -0.00001 0.00004 0.00005 0.00000 0.00006 -0.00001 0.00005 -0.00003 -0.00004 -0.00002 -0.00003 -0.00007 -0.00010 -0.00007 -0.00011 -0.00004 -0.00002 -0.00006 -0.00004 -0.00002 -0.00004 0.00005 0.00003 0.00000 -0.00003 -0.00002 -0.00005 0.00003 0.00006 0.00005 0.00007 3.61007 2.38627 2.60421 1.92997 2.62446 1.87960 2.41959 2.67674 2.62636 1.93826 2.86756 2.92876 2.07733 2.68355 2.67983 2.67341 2.70312 2.66416 2.06957 2.64319 2.05987 2.72149 2.68819 2.75593 2.66777 2.07241 2.67030 2.07162 2.06699 2.67285 2.06983 2.67130 2.07006 2.06973 1.88744 1.90202 2.24823 2.02114 2.01369 1.95443 1.85771 1.81192 2.01634 1.95586 1.85251 2.05199 2.14983 2.08027 2.03922 2.13873 2.10523 2.18882 2.10029 1.99408 2.09999 2.12327 2.05993 2.07302 2.08903 2.12113 2.07455 2.06426 2.14438 2.06001 2.13488 2.08829 2.10122 2.09090 2.09105 2.09933 2.08592 2.09666 2.12529 2.09438 2.06352 2.09769 2.08931 2.09617 2.09965 2.08829 2.09518 2.08808 2.09710 2.09793 2.10024 2.01651 2.16644 3.13981 -0.00127 0.00176 -3.13943 3.13613 -0.00856 0.01206 -3.13263 -0.05695 3.08533 3.06718 -0.07372 -2.66128 0.53099 1.49139 -1.59952 -0.63326 2.55901 1.71760 -1.42464 -2.38417 0.75677 -0.20499 2.93595 -3.07681 0.06008 0.01620 -3.13010 3.07750 -0.11826 -0.01263 3.07479 3.13735 -0.00317 -0.00121 3.14146 -3.13624 0.00866 0.00214 -3.13615 -3.14140 -0.00031 -0.00085 3.14025 -0.00159 3.14013 3.13664 -0.00483 -3.14125 0.00086 0.00094 -3.14013 0.00011 3.14157 3.14107 -0.00065 3.14087 -0.00030 -0.00010 -3.14127 -0.00678 -3.14048 3.13952 0.00582 -0.00035 3.12911 -3.08744 0.04202 -0.00634 -3.13504 3.12733 -0.00137 0.00990 3.13859 -3.11951 0.00918 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000007 0.006475 0.001604 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.386648e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 11 11 12 12 13 13 13 15 15 16 16 17 18 18 19 19 20 7 10 14 32 21 33 21 9 10 23 8 10 22 15 16 11 12 14 24 17 25 14 17 21 18 26 19 27 28 20 29 20 30 31 1.9104 1.2628 1.3781 1.0212 1.3888 0.9946 1.2804 1.4165 1.3898 1.0257 1.5175 1.5498 1.0993 1.4201 1.4181 1.4147 1.4304 1.4098 1.0952 1.3987 1.09 1.4401 1.4225 1.4584 1.4117 1.0967 1.4131 1.0962 1.0938 1.4144 1.0953 1.4136 1.0954 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 21 9 9 10 1 1 1 8 8 10 7 7 15 6 6 11 2 2 6 9 9 14 9 9 17 14 14 17 3 3 11 8 8 18 8 8 19 12 12 13 15 15 20 16 16 20 18 18 19 4 4 5 3 4 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 32 33 10 23 23 8 10 22 10 22 22 15 16 16 11 12 12 6 7 7 14 24 24 17 25 25 17 21 21 11 13 13 18 26 26 19 27 27 13 28 28 20 29 29 20 30 30 19 31 31 5 13 13 108.1442 108.9798 128.8116 115.8054 115.3762 111.9785 106.4275 103.81 115.5392 112.0633 106.1456 117.5682 123.179 119.1906 116.8393 122.5395 120.621 125.4105 120.3382 114.2513 120.3211 121.6556 118.0233 118.7747 119.695 121.53 118.8632 118.272 122.8647 118.0292 122.3213 119.6495 120.3919 119.8001 119.8074 120.2825 119.5184 120.1262 121.7704 119.9976 118.232 120.1882 119.7084 120.1018 120.3016 119.6481 120.0467 119.6379 120.1548 120.2031 120.3364 115.5342 124.1294 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 32 32 33 33 10 10 23 23 9 9 23 23 1 1 10 10 22 22 1 1 8 8 22 22 7 7 16 16 7 7 15 15 6 6 12 12 6 6 11 11 9 9 24 24 9 9 25 25 17 17 21 21 14 14 21 21 14 14 17 17 8 8 26 26 8 8 27 27 15 15 29 29 16 16 30 3 3 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 14 14 21 21 9 9 9 9 10 10 10 10 8 8 8 8 8 8 10 10 10 10 10 10 15 15 15 15 16 16 16 16 11 11 11 11 12 12 12 12 14 14 14 14 17 17 17 17 14 14 14 14 17 17 17 17 21 21 21 21 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 11 13 5 13 11 12 11 12 2 7 2 7 15 16 15 16 15 16 2 6 2 6 2 6 18 26 18 26 19 27 19 27 14 24 14 24 17 25 17 25 3 13 3 13 13 28 13 28 3 11 3 11 12 28 12 28 4 5 4 5 20 29 20 29 20 30 20 30 19 31 19 31 18 31 18 179.9019 -0.0724 0.0997 -179.8752 179.6802 -0.501 0.684 -179.4972 -3.2691 176.7614 175.7308 -4.2388 -152.4741 30.4244 85.4643 -91.6371 -36.2854 146.6131 98.3017 -81.7271 -136.7164 43.2548 -11.8456 168.1257 -176.296 3.4331 0.9252 -179.3457 176.3343 -6.7659 -0.7225 176.1773 179.7535 -0.1853 -0.069 179.9922 -179.6915 0.5015 0.1207 -179.6864 -179.99 -0.015 -0.049 179.926 -0.0898 179.9171 179.7136 -0.2795 -179.9803 0.0457 0.0544 -179.9196 0.0077 180.0009 179.9714 -0.0355 179.9624 -0.0115 -0.0015 -179.9753 -0.3862 -179.9351 179.8847 0.3358 -0.019 179.2868 -176.8999 2.406 -0.3629 -179.6228 179.1842 -0.0757 0.5653 179.8249 -178.7377 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 293.6177999999998 AuxInfo=1/0/N:20,18,19,15,16,12,17,11,8,9,13,14,7,10,21,1,6,3,2,4,5/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,19.1,21.1/rA:33ClO1OOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s1;s7;s6;s2s6s7;s9;s9;;s3s11s13;s8;s8;s12s13;s15;s16;s18s19;s4s5s13;s7;s6;s11;s12;s15;s16;s17;s18;s19;s20;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.837211 0.000000 8.707130 6.527736 0.000000 9.674158 6.873342 4.227691 0.000000 10.220030 7.617997 2.668405 2.238705 0.000000 3.980141 2.313476 4.735682 6.414423 6.461678 0.000000 1.778364 2.424718 7.158234 8.672831 8.911895 2.467266 0.000000 2.676351 3.552923 7.182363 9.227219 9.194177 2.914001 1.502083 0.000000 5.204554 2.924637 3.614600 5.014808 5.073951 1.421756 3.840026 4.281609 0.000000 2.675961 1.205748 6.078550 7.176361 7.566072 1.420002 1.538717 2.539321 2.533636 0.000000 6.379093 4.306181 2.329559 4.834693 4.285097 2.406844 4.845210 4.990939 1.403016 3.757843 0.000000 5.542148 2.812156 4.149288 4.160960 4.823472 2.487948 4.532549 5.229798 1.417836 3.019222 2.452266 0.000000 7.862337 5.228188 2.434111 2.370936 2.390432 4.239121 6.633896 7.054566 2.818110 5.228170 2.463758 2.435994 0.000000 7.607634 5.270174 1.347977 3.678061 2.881524 3.694802 6.161097 6.363561 2.415563 4.943301 1.404770 2.802899 1.420968 0.000000 3.797037 4.713491 7.294140 9.877203 9.561720 3.570021 2.514293 1.402585 4.886574 3.579883 5.285464 6.044648 7.588015 6.683666 0.000000 3.110278 3.919590 7.506782 9.383312 9.406082 3.539179 2.516440 1.402895 4.709719 3.151049 5.410480 5.528571 7.306638 6.688938 2.431109 0.000000 6.909852 4.137879 3.690755 2.779319 3.658036 3.737157 5.904507 6.535389 2.421236 4.398962 2.820711 1.381649 1.413914 2.432617 7.278821 6.768950 0.000000 4.914886 5.870123 7.707183 10.612922 10.100373 4.575497 3.797222 2.421917 5.757007 4.752218 5.931496 6.984857 8.295319 7.274487 1.397689 2.799968 8.134834 0.000000 4.407518 5.255828 7.907882 10.156132 9.953416 4.551270 3.798368 2.422146 5.607888 4.438908 6.042565 6.544549 8.039325 7.279082 2.800824 1.396917 7.683221 2.422665 0.000000 5.165450 6.097061 8.002362 10.743046 10.286492 4.991774 4.298979 2.796911 6.076347 5.102442 6.281394 7.206481 8.504335 7.553516 2.424067 2.423357 8.318345 1.398628 1.399024 0.000000 9.274518 6.584287 2.865714 1.369521 1.227489 5.685951 8.078974 8.487997 4.265531 6.659183 3.773571 3.772922 1.447890 2.474638 8.994767 8.693207 2.510016 9.646812 9.366944 9.821306 0.000000 2.360119 3.029486 7.329159 8.982838 9.146839 2.847043 1.122446 2.183768 4.176523 2.172031 5.076829 4.924350 6.922794 6.392858 2.627755 3.455175 6.257762 4.022035 4.603232 4.829553 8.353731 0.000000 4.269591 3.201539 4.728345 7.049006 6.793405 1.028509 2.559535 2.557403 2.084280 2.109637 2.521914 3.377649 4.754064 3.922432 2.850675 3.314963 4.505114 3.751661 4.114157 4.297583 6.169342 2.811169 0.000000 6.534442 4.861667 2.518540 5.785380 4.925247 2.659363 4.867993 4.757841 2.192362 4.078435 1.087448 3.454442 3.434268 2.147330 4.780715 5.242338 3.907690 5.271510 5.691957 5.704540 4.621579 5.023531 2.325963 0.000000 4.929439 2.093944 5.244751 4.808504 5.781661 2.739737 4.235923 5.137830 2.183563 2.712178 3.441773 1.095770 3.428666 3.898642 6.126368 5.403506 2.152329 7.164318 6.558660 7.353551 4.660087 4.686550 3.751542 4.362798 0.000000 4.089030 4.946794 7.353768 9.999443 9.646128 3.742867 2.729289 2.169610 5.034948 3.804356 5.388443 6.208003 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1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 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1.79189 1.79861 0.22755 0.22821 0.22753 0.86451 0.78535 0.87237 0.82513 0.71152 0.84862 1.13244 0.85921 0.97489 0.83190 1.27831 1.11275 1.02504 0.37585 0.26150 0.31477 1.13223 0.85952 0.94232 0.89148 1.11707 1.11010 1.25052 0.30499 0.32988 0.48098 1.13229 0.85946 0.94828 0.88112 1.03482 1.19798 1.23729 0.25338 0.41583 0.47145 1.13240 0.85931 0.96217 0.85534 1.23556 1.09460 1.09195 0.40310 0.27337 0.39428 1.15916 0.83108 0.82132 0.76877 0.97277 1.01434 1.12385 0.15698 0.20811 0.42448 1.17431 0.81385 0.70718 0.93304 0.86286 0.83726 0.92812 0.12233 0.10469 0.33974 1.17434 0.81397 0.75369 0.34579 0.81233 0.86476 0.93352 0.14719 -0.10372 -0.29176 1.17442 0.81403 0.77162 0.28933 0.81596 0.93332 0.81735 -0.10465 -0.17797 0.10294 1.17448 0.81404 0.78877 0.22101 0.90035 0.82765 0.77707 -0.00555 0.09262 0.11811 1.17422 0.81408 0.74047 0.56627 0.90882 0.90894 0.85518 0.22772 0.17199 0.25458 1.17427 0.81408 0.74544 0.55411 0.91664 0.92408 0.81641 0.02685 0.17525 0.20997 1.17416 0.81400 0.74305 0.42357 0.88007 0.91675 0.88174 -0.01446 -0.08812 0.18913 1.17443 0.81384 0.77862 0.30190 0.94352 0.80106 0.80018 0.00783 0.03159 0.14125 1.17436 0.81404 0.75171 0.54194 0.79621 0.90037 0.93643 0.22014 0.11775 0.21317 1.17435 0.81400 0.75284 0.54406 0.79129 0.90658 0.93081 0.19898 0.11418 0.11718 1.17439 0.81393 0.75368 0.58299 0.94177 0.89837 0.77342 0.05419 0.11900 0.20700 1.17439 0.81412 0.75616 0.51479 0.78704 0.89775 0.93621 0.20148 0.09887 0.04044 1.17439 0.81411 0.75734 0.51828 0.78288 0.88976 0.94767 0.18465 0.02281 0.12878 1.17440 0.81413 0.75672 0.52830 0.78927 0.90954 0.91879 0.21882 0.15166 -0.02095 1.17452 0.81384 0.80612 0.16629 0.92384 0.80918 0.75912 0.12918 0.10929 0.14717 0.50020 0.19486 0.49013 0.17737 0.51241 0.22557 0.50257 0.18769 0.51918 0.23097 0.51414 0.22028 0.51040 0.21622 0.51811 0.24412 0.51744 0.24511 0.51772 0.24268 0.43638 0.16439 0.46671 0.14381 1.1270 2.4676 0.9572 2.8767 -115.0347 -138.0286 -120.9339 19.4224 8.3775 -3.5022 9.6310 -13.3629 3.7318 19.4224 8.3775 -3.5022 -219.9166 85.5653 23.9986 -13.5061 30.5569 -26.9218 -4.3963 20.2680 12.2368 -5.8602 -8790.6547 -2098.8595 -508.0895 793.0275 256.2947 449.5152 -126.7338 -14.0034 -119.6574 -1939.1209 -1553.5698 -414.5856 -47.0092 8.8823 122.2890 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 0 293.6177999999998 AuxInfo=1/0/N:20,18,19,15,16,12,17,11,8,9,13,14,7,10,21,1,6,3,2,4,5/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,19.1,21.1/rA:33ClO1OOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s1;s7;s6;s2s6s7;s9;s9;;s3s11s13;s8;s8;s12s13;s15;s16;s18s19;s4s5s13;s7;s6;s11;s12;s15;s16;s17;s18;s19;s20;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.544539 0.000000 7.650637 6.695341 0.000000 9.361831 7.067884 4.255296 0.000000 9.437304 7.782786 2.597621 2.316095 0.000000 3.372803 2.357957 4.800844 6.472847 6.477902 0.000000 1.910400 2.444097 7.203302 8.778013 8.942874 2.470413 0.000000 2.849948 3.648458 7.196278 9.339970 9.202274 2.941625 1.517455 0.000000 4.599985 3.010823 3.691042 5.075261 5.103021 1.416477 3.849890 4.309173 0.000000 2.779607 1.262773 6.135434 7.277979 7.610157 1.389804 1.549826 2.594701 2.530944 0.000000 5.425431 4.398864 2.390111 4.872454 4.275190 2.411895 4.838828 4.975520 1.414696 3.750097 0.000000 5.355453 2.926822 4.232567 4.228314 4.884861 2.496427 4.584342 5.313593 1.430416 3.059431 2.471623 0.000000 7.270037 5.365461 2.468880 2.408701 2.421079 4.251893 6.671918 7.095349 2.836606 5.265068 2.463811 2.464790 0.000000 6.722700 5.405628 1.378081 3.723051 2.866504 3.715522 6.179701 6.366227 2.450043 4.968718 1.409809 2.855058 1.440147 0.000000 4.126580 4.159679 7.867090 9.851585 9.784236 3.806674 2.512755 1.420090 5.038658 3.368026 5.720538 5.909426 7.696433 7.038092 0.000000 3.157834 4.704891 6.885928 9.611209 9.143329 3.352962 2.582409 1.418072 4.601368 3.497219 4.896046 5.838252 7.251547 6.286784 2.447836 0.000000 6.650296 4.278132 3.743024 2.829584 3.711939 3.750833 5.966018 6.617227 2.434901 4.452780 2.824317 1.398731 1.422505 2.464825 7.177067 7.028521 0.000000 5.261788 5.467842 8.204948 10.558427 10.258743 4.768375 3.821996 2.457238 5.878705 4.613412 6.297901 6.865265 8.365209 7.564507 1.411704 2.826047 8.028088 0.000000 4.542639 5.894403 7.274544 10.338664 9.654166 4.417553 3.868257 2.455344 5.512111 4.710052 5.564159 6.807309 7.962065 6.875634 2.823353 1.413093 7.899222 2.444639 0.000000 5.435778 6.218079 7.925717 10.788741 10.195972 5.027370 4.356188 2.841395 6.088876 5.171344 6.227742 7.270813 8.488699 7.489128 2.449824 2.451670 8.361196 1.414431 1.413567 0.000000 8.683966 6.738451 2.870252 1.388796 1.280363 5.708863 8.129194 8.536131 4.294433 6.710644 3.781265 3.812196 1.458409 2.488102 9.102306 8.647694 2.530231 9.710582 9.290240 9.798808 0.000000 2.420868 2.503383 8.144483 9.366238 9.736086 3.350615 1.099273 2.182716 4.641881 2.134919 5.759326 5.138932 7.396482 7.049431 2.692713 3.433735 6.537192 4.084812 4.606214 4.870505 8.840227 0.000000 3.273980 3.221699 4.785330 7.098745 6.790756 1.025690 2.514872 2.514675 2.079269 2.050714 2.524580 3.385720 4.760629 3.931919 3.512733 2.536742 4.514042 4.282210 3.529467 4.291357 6.184317 3.553376 0.000000 5.311971 4.923154 2.584036 5.832509 4.913655 2.649820 4.817181 4.677497 2.197041 4.036435 1.095174 3.473780 3.445830 2.153553 5.474128 4.310484 3.919315 5.879349 4.819505 5.585354 4.640469 5.832621 2.311356 0.000000 5.145465 2.211845 5.322139 4.886657 5.852369 2.743476 4.308628 5.253077 2.186111 2.771444 3.453349 1.090037 3.458196 3.944914 5.777164 6.003263 2.176985 6.875289 7.068880 7.456599 4.704349 4.649367 3.753031 4.370796 0.000000 4.466743 3.856435 8.352558 9.882145 10.056413 4.109215 2.697117 2.183417 5.273582 3.386834 6.146399 5.904251 7.874980 7.402520 1.096675 3.442753 7.188290 2.175951 3.920015 3.441767 9.269413 2.477856 4.078359 6.078107 5.594636 0.000000 2.705283 4.859272 6.688309 9.498188 8.970905 3.369578 2.809497 2.178201 4.550133 3.630729 4.763671 5.815190 7.132334 6.133511 3.440023 1.096248 6.964632 3.921265 2.180275 3.444313 8.509028 3.758906 2.520349 4.139701 6.033932 4.347396 0.000000 7.377969 4.727158 4.627382 2.469834 4.021827 4.652477 6.692218 7.458107 3.432703 5.147195 3.917989 2.163951 2.166098 3.448784 7.954219 7.980192 1.093804 8.861277 8.888032 9.295495 2.743810 7.138214 5.493226 5.012868 2.515693 7.845985 7.932582 0.000000 6.229558 6.098026 8.913163 11.103573 10.865522 5.613174 4.685510 3.446875 6.639637 5.392700 7.078665 7.518224 9.005584 8.274423 2.173752 3.921318 8.639522 1.095305 3.438923 2.180438 10.308511 4.778534 5.222004 6.717637 7.479192 2.499669 5.016345 9.414370 0.000000 5.124947 6.770151 7.344177 10.735756 9.838023 5.081129 4.753067 3.444783 6.059761 5.541674 5.890895 7.428726 8.336603 7.132341 3.918667 2.174450 8.431101 3.438754 1.095426 2.179169 9.601435 5.557757 4.104664 5.002809 7.797526 5.015304 2.505503 9.464385 4.346573 0.000000 6.489434 7.263613 8.450963 11.489160 10.758764 6.000622 5.451201 3.936644 6.967203 6.227114 6.966395 8.166849 9.207535 8.150493 3.442371 3.444321 9.182881 2.180963 2.180701 1.095253 10.454651 5.944612 5.234552 6.254813 8.410212 4.345910 4.349406 10.130247 2.513957 2.513054 0.000000 8.522695 7.349775 1.021241 3.678881 1.690296 5.629233 8.073267 8.136950 4.403284 6.914126 3.235560 4.673692 2.478398 1.954116 8.773230 7.883589 3.889343 9.127494 8.281010 8.893339 2.316037 8.975783 5.714564 3.578797 5.750211 9.199531 7.686989 4.592216 9.794661 8.357567 9.402798 0.000000 10.306954 8.062494 4.725236 0.994642 2.364697 7.416867 9.749789 10.276967 6.009032 8.258696 5.687585 5.215675 3.251446 4.437483 10.781388 10.499095 3.817522 11.441150 11.179835 11.630468 1.953611 10.353582 8.000727 6.585922 5.879960 10.829290 10.371704 3.440877 11.972155 11.531217 12.290897 3.977484 0.000000 0.5102766 0.1253577 0.1133287 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= 231 232 232 232 232 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 61202 LenC2= 9930 LenP2D= 31474. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 3.93D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 231 231 231 231 231 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1392.88864632069 -1392.83375896726 0.054887353431 -1393.12956907057 -0.295810103310 -1393.19356198285 -0.063992912282 -1393.27382246931 -0.080260486457 -1393.27712549086 -0.003303021550 -1393.27778931692 -0.000663826066 -1393.27787415834 -0.000084841412 -1393.27788649131 -0.000012332972 -1393.27798939379 -0.000102902479 -1393.27798893012 0.000000463666 -1393.27798970702 -0.000000776896 -1393.27798976245 -0.000000055432 -1393.27798978853 -0.000000026078 -1393.27798978962 -0.000000001097 -1393.27798978965 -0.000000000030 -1393.27798978967 -0.000000000022 -1393.27798979 17 1.388597424878e+03 -6.612780654551e+03 2.161100427811e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654450. IVT= 197212 IEndB= 197212 NGot= 939524096 MDV= 507043979 LenX= 507043979 LenY= 506984974 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.43396491e-01 9.70831665e-01 3.76572144e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 17 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.023730204 -0.035840986 -0.013866726 -0.025697184 -0.058849085 -0.036471951 -0.027725217 0.032405302 0.008784711 -0.011148285 -0.022690014 -0.012593862 -0.025449685 0.063916800 0.023541798 0.004489035 -0.004530187 -0.002056124 -0.009554679 0.015063714 0.022751235 -0.003654648 -0.002598834 0.008555924 0.014523958 0.000359912 0.004296802 0.006636944 0.063542386 0.037180350 -0.002746289 -0.004600409 -0.002731712 0.008248093 -0.017331447 -0.006011785 0.002357687 -0.005086291 -0.001862406 0.005276750 -0.004043909 -0.000825169 -0.001107081 -0.000952025 0.004527733 -0.002608351 -0.001625190 -0.008121754 -0.011811704 -0.002383006 -0.003594655 0.003731010 0.008993658 0.007615946 0.000052568 0.000193743 -0.010705592 0.005138820 0.010498461 -0.000873452 0.019128010 -0.038967234 -0.013590486 -0.000853004 0.004705525 -0.010142676 0.000631693 -0.004173984 -0.002323408 0.002391667 0.003095217 0.002012590 -0.001461930 0.004887601 0.001882126 -0.000769819 -0.002527677 0.004921438 -0.000656430 -0.001843346 -0.001363862 0.001343441 0.001168334 0.000844542 0.001377196 0.002456609 0.002731940 0.000531445 0.001009995 -0.003345502 0.001850873 0.003399223 -0.000719649 0.016937560 -0.009481698 -0.000712500 0.006867348 0.001828844 0.002266135 0.063916800 0.016239322 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1393.30116900644 -1393.30118803379 -0.000019027350 -1393.30118796857 0.000000065220 -1393.30118810561 -0.000000137040 -1393.30118814783 -0.000000042224 -1393.30118815228 -0.000000004453 -1393.30118815299 -0.000000000712 -1393.30118815305 -0.000000000060 -1393.30118815304 0.000000000014 -1393.30118815 9 1.387596533805e+03 -6.583396409861e+03 2.146793449150e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654450. IVT= 197212 IEndB= 197212 NGot= 939524096 MDV= 507043979 LenX= 507043979 LenY= 506984974 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 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 O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.706253 -18.826317 -18.790054 -18.783634 -18.766614 -14.067398 -10.054237 -10.035213 -9.992768 -9.992057 -9.982482 -9.949908 -9.937271 -9.933569 -9.931999 -9.931553 -9.931494 -9.930428 -9.929202 -9.922938 -9.914314 -9.184785 -7.010797 -6.996781 -6.996732 -1.033817 -0.981060 -0.980426 -0.945292 -0.891292 -0.816475 -0.794298 -0.780858 -0.725036 -0.712678 -0.700224 -0.693234 -0.659966 -0.626088 -0.585830 -0.581995 -0.572126 -0.560092 -0.539976 -0.518139 -0.495096 -0.491947 -0.463124 -0.446524 -0.442475 -0.438865 -0.432979 -0.419007 -0.418177 -0.411743 -0.404366 -0.402737 -0.397720 -0.384995 -0.374355 -0.370053 -0.358354 -0.354163 -0.347934 -0.347462 -0.333383 -0.325543 -0.317531 -0.312532 -0.289751 -0.283680 -0.277987 -0.272746 -0.253562 -0.252232 -0.251628 -0.226109 -0.224288 -0.213385 -0.108909 -0.084338 -0.066282 -0.058818 -0.044897 -0.018095 0.011521 0.027684 0.046294 0.067152 0.073870 0.082728 0.099176 0.103398 0.109177 0.111818 0.120993 0.130180 0.136142 0.139379 0.145121 0.147012 0.150868 0.166333 0.176101 0.186136 0.191042 0.194480 0.209671 0.217079 0.222708 0.233421 0.237510 0.245555 0.251709 0.258467 0.262498 0.268372 0.270972 0.284145 0.292093 0.293235 0.311706 0.317985 0.321374 0.324860 0.335321 0.335768 0.339481 0.346603 0.350511 0.353290 0.362770 0.370039 0.374364 0.374504 0.379100 0.382464 0.389054 0.397923 0.402254 0.408506 0.409180 0.416785 0.419444 0.427770 0.432543 0.447815 0.453487 0.467823 0.481525 0.487878 0.496902 0.500735 0.515273 0.528615 0.541335 0.562370 0.569032 0.588481 0.588827 0.598149 0.607093 0.620923 0.623527 0.627709 0.636806 0.643773 0.669816 0.676457 0.681047 0.699064 0.707340 0.724337 0.734580 0.748026 0.759017 0.772158 0.778614 0.791898 0.814667 0.824168 0.855532 0.867360 0.892197 0.901848 0.908091 0.913860 0.925212 0.942579 0.950642 0.966005 0.976704 0.985483 0.997752 1.018657 1.038864 1.043934 1.047438 1.063697 1.072105 1.111769 1.138782 1.145430 1.158119 1.191994 1.244339 1.256205 1.299587 1.303917 1.327957 1.402433 1.459229 1.472160 1.566459 1.688085 1.705243 1.747415 5.897425 5.919103 5.920467 8.709824 22.236322 22.297771 22.431881 22.472454 22.519344 22.530043 22.543501 22.565043 22.595006 22.628977 22.648281 22.654209 22.705968 22.749269 22.761422 31.489420 41.446561 41.525375 41.531307 41.533922 217.589024 137.017051 29.116025 29.115990 29.117490 29.117034 22.043936 15.956844 15.957386 15.956128 15.956528 15.957068 15.955136 15.952863 15.954808 15.954650 15.955705 15.955887 15.956181 15.954354 15.953046 15.953992 21.398575 20.479694 20.497755 20.497806 2.486519 2.513884 2.491202 2.857784 2.115810 1.668012 1.618454 2.107632 1.937086 1.890637 1.633006 1.731452 1.879567 1.822983 1.561904 1.776192 1.473754 1.601608 1.748710 1.570894 1.246231 1.420811 1.626198 1.588283 1.943541 1.593710 1.581142 1.621763 1.438793 1.386563 1.410787 1.460796 1.256613 1.762865 1.571848 1.965725 1.714706 1.851697 1.292610 1.828622 1.468559 1.416300 1.753461 2.019009 2.402990 1.603462 2.230046 2.231058 1.920199 1.349428 1.974441 2.263573 1.697173 1.686241 2.070410 2.106623 1.398414 1.689410 1.617679 2.235012 2.176237 1.590535 1.393755 1.665611 1.767460 1.344440 1.683342 1.973077 1.583179 1.187389 1.214412 1.834132 1.799469 1.518311 1.807134 1.513042 1.686428 1.966008 1.803271 1.988728 1.437902 1.080422 1.778656 1.202294 1.694540 1.419448 1.330373 1.268438 1.387507 1.567625 1.557990 1.323650 1.818281 1.606169 1.447607 1.427359 1.642303 1.403518 1.771092 2.212487 1.648514 2.016181 1.870635 1.860298 1.739169 1.885006 2.070910 1.818538 1.947607 1.720218 1.652523 1.987592 2.010321 2.075232 1.791686 2.033092 2.144141 1.792733 1.851598 2.051886 2.283704 1.787744 2.009280 2.184873 2.505803 2.069616 2.534940 1.624321 2.373975 2.334096 2.348055 2.540613 2.093173 2.666395 2.496061 2.934840 3.170474 2.637973 2.071976 2.332075 2.348230 2.536173 2.500259 2.621965 2.808815 2.567130 2.868820 2.684678 2.583416 2.509739 2.743266 2.611432 2.697074 2.535495 2.757584 2.815727 2.692262 2.494890 2.889832 2.853590 2.897787 2.757046 2.905420 2.950949 2.692167 2.879539 2.909944 2.956587 3.027469 2.768312 2.927589 2.967096 3.038986 3.072582 3.048154 2.839365 2.757188 2.885637 3.020715 2.794275 2.892353 2.936960 2.762398 2.721906 2.811682 3.285222 3.523551 3.034557 4.879668 5.083078 5.189242 5.097873 16.517205 16.532629 16.559995 34.783652 57.410941 57.408953 57.403729 57.404197 57.406003 57.406200 57.405667 57.404154 57.397365 57.385587 57.395108 57.396745 57.398978 57.381693 57.383079 80.071585 105.853287 105.841353 105.844390 105.845726 561.791309 1.387596533805D+03 PT7448.400S 2018-01-29T23:25:36.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Cl O O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.061125 -0.166666 -0.419084 -0.431883 -0.302076 -0.480866 -0.823377 0.549874 0.563655 0.291453 -0.622258 -0.357100 0.080121 0.205779 -0.466114 -0.344258 -0.318736 -0.221242 -0.220666 -0.240678 0.161449 0.304933 0.332498 0.262020 0.309747 0.249845 0.265580 0.273387 0.237772 0.237457 0.239602 0.399225 0.389482 0.00000 -14.06740 -10.05424 -10.03521 -9.99277 -9.99206 -9.98248 -9.94991 -9.93727 -9.93357 -9.93200 -9.93155 -9.93149 -9.93043 -9.92920 -9.92294 -9.91431 -9.18478 -7.01080 -6.99678 -6.99673 -1.03382 -0.98106 -0.98043 -0.94529 -0.89129 -0.81648 -0.79430 -0.78086 -0.72504 -0.71268 -0.70022 -0.69323 -0.65997 -0.62609 -0.58583 -0.58199 -0.57213 -0.56009 -0.53998 -0.51814 -0.49510 -0.49195 -0.46312 -0.44652 -0.44247 -0.43886 -0.43298 -0.41901 -0.41818 -0.41174 -0.40437 -0.40274 -0.39772 -0.38500 -0.37435 -0.37005 -0.35835 -0.35416 -0.34793 -0.34746 -0.33338 -0.32554 -0.31753 -0.31253 -0.28975 -0.28368 -0.27799 -0.27275 -0.25356 -0.25223 -0.25163 -0.22611 -0.22429 -0.21339 -0.10891 -0.08434 -0.06628 -0.05882 -0.04490 -0.01810 0.01152 0.02768 0.04629 0.06715 0.07387 0.08273 0.09918 0.10340 0.10918 0.11182 0.12099 0.13018 0.13614 0.13938 0.14512 0.14701 0.15087 0.16633 0.17610 0.18614 0.19104 0.19448 0.20967 0.21708 0.22271 0.23342 0.23751 0.24555 0.25171 0.25847 0.26250 0.26837 0.27097 0.28414 0.29209 0.29323 0.31171 0.31799 0.32137 0.32486 0.33532 0.33577 0.33948 0.34660 0.35051 0.35329 0.36277 0.37004 0.37436 0.37450 0.37910 0.38246 0.38905 0.39792 0.40225 0.40851 0.40918 0.41678 0.41944 0.42777 0.43254 0.44782 0.45349 0.46782 0.48153 0.48788 0.49690 0.50074 0.51527 0.52861 0.54133 0.56237 0.56903 0.58848 0.58883 0.59815 0.60709 0.62092 0.62353 0.62771 0.63681 0.64377 0.66982 0.67646 0.68105 0.69906 0.70734 0.72434 0.73458 0.74803 0.75902 0.77216 0.77861 0.79190 0.81467 0.82417 0.85553 0.86736 0.89220 0.90185 0.90809 0.91386 0.92521 0.94258 0.95064 0.96601 0.97670 0.98548 0.99775 1.01866 1.03886 1.04393 1.04744 1.06370 1.07211 1.11177 1.13878 1.14543 1.15812 1.19199 1.24434 1.25620 1.29959 1.30392 1.32796 1.40243 1.45923 1.47216 1.56646 1.68809 1.70524 1.74741 5.89743 5.91910 5.92047 8.70982 22.23632 22.29777 22.43188 22.47245 22.51934 22.53004 22.54350 22.56504 22.59501 22.62898 22.64828 22.65421 22.70597 22.74927 22.76142 31.48942 41.44656 41.52537 41.53131 41.53392 217.58902 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 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|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.70625 -18.82632 -18.79005 -18.78363 -18.76661 -14.06740 -10.05424 -10.03521 -9.99277 -9.99206 -9.98248 -9.94991 -9.93727 -9.93357 -9.93200 -9.93155 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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 0.74385 1.22401 0.97448 1.01142 1.08623 0.92985 1.80273 1.80086 1.78338 0.22762 0.22773 0.22943 0.91969 0.89613 0.67031 0.97144 0.93468 0.59253 1.13253 0.85915 0.97644 0.86169 1.28480 1.07245 1.01587 0.41141 0.28044 0.33197 1.13229 0.85944 0.94715 0.89857 1.12699 1.09840 1.23495 0.29195 0.34258 0.47656 1.13234 0.85940 0.95275 0.88981 1.02054 1.19047 1.24125 0.23673 0.42134 0.47741 1.13249 0.85924 0.96421 0.88143 1.24939 1.05601 1.08002 0.44049 0.27532 0.39634 1.15913 0.83109 0.82413 0.75134 0.97953 1.02691 1.11874 0.13971 0.19622 0.40207 1.17449 0.81379 0.71677 0.94439 0.90084 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0.06132 1.17443 0.81416 0.75698 0.53858 0.78069 0.91987 0.89902 0.21771 0.13544 -0.00403 1.17462 0.81386 0.80366 0.22036 0.90596 0.79497 0.74547 0.11846 0.10315 0.15211 0.50595 0.17518 0.49017 0.16441 0.50933 0.23485 0.50482 0.18472 0.51421 0.23918 0.51117 0.21376 0.51108 0.21766 0.51480 0.24928 0.51494 0.24868 0.51477 0.24697 0.44507 0.16485 0.47007 0.13842 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 Cl O O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.026373 -0.226751 -0.408886 -0.422046 -0.334945 -0.428879 -0.731512 0.507796 0.565465 0.270240 -0.601997 -0.369604 0.107031 0.198107 -0.400720 -0.390888 -0.313196 -0.214367 -0.228666 -0.232856 0.167393 0.318863 0.345418 0.255818 0.310459 0.246607 0.275071 0.271260 0.235923 0.236387 0.238257 0.390076 0.391516 0.00000 6.63778070e-01 8.21107299e-01 5.68002980e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6872 2.0870 1.4437 3.0474 -108.9124 -137.3502 -127.4030 17.5963 0.7180 -0.4300 15.6428 -12.7950 -2.8478 17.5963 0.7180 -0.4300 -187.5933 61.4256 90.4996 13.3720 4.2888 97.4731 -3.1721 19.8685 33.4295 -15.1353 -8272.7276 -1937.1468 -828.8999 536.7354 0.8741 320.4619 -32.1758 73.5840 -39.0871 -1839.5867 -1630.8599 -461.8666 -0.3615 9.8637 99.7151 0 -1393.3011882 4.482E-9 1.46E-5 11.630022,-9.5127548,-2.1172672,13.0824228,0.5337911,-0.3197077 C01 [X(C15H12Cl1N1O4)] 0.6637781 0.8211073 0.568003 @ -0.000000345 -0.000000777 -0.000004184 0.000013805 0.000030091 -0.000012959 0.000024698 0.000007646 -0.000005545 -0.000010460 -0.000011571 0.000013425 -0.000011231 0.000026326 -0.000003590 -0.000011207 0.000008135 0.000002744 0.000011310 0.000015568 -0.000014655 -0.000001158 -0.000034871 0.000033370 0.000015133 -0.000005221 -0.000001553 -0.000012441 -0.000037040 0.000018341 -0.000001225 0.000009865 -0.000006152 -0.000021387 0.000000064 0.000012030 -0.000024817 0.000023054 -0.000004610 0.000005505 -0.000011586 0.000010001 -0.000008184 -0.000009601 -0.000012801 0.000008180 0.000045084 -0.000021552 0.000020534 -0.000018636 0.000010305 0.000006467 0.000028217 -0.000013325 -0.000017633 -0.000023843 -0.000026286 0.000008008 -0.000005770 0.000021528 0.000033406 -0.000029120 0.000007031 -0.000000385 -0.000000824 0.000004428 -0.000001533 -0.000001695 -0.000002566 -0.000000149 -0.000004117 -0.000000307 0.000005259 0.000000567 0.000000278 0.000004525 -0.000000198 -0.000003566 -0.000004136 -0.000009528 -0.000000680 -0.000001543 0.000002206 0.000005310 0.000002679 0.000003209 -0.000004385 0.000001251 0.000002608 -0.000003518 -0.000001748 0.000003163 -0.000006926 -0.000033155 -0.000002280 0.000004797 0.000001979 0.000000873 0.000005574 293.6177999999998 AuxInfo=1/0/N:20,18,19,15,16,12,17,11,8,9,13,14,7,10,21,1,6,3,2,4,5/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,19.1,21.1/rA:33ClO1OOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s1;s7;s6;s2s6s7;s9;s9;;s3s11s13;s8;s8;s12s13;s15;s16;s18s19;s4s5s13;s7;s6;s11;s12;s15;s16;s17;s18;s19;s20;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000246404 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C15H12ClNO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 293.6177999999998 0 1 AuxInfo=1/0/N:20,18,19,15,16,12,17,11,8,9,13,14,7,10,21,1,6,3,2,4,5/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,19.1,21.1/rA:33ClO1OOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s1;s7;s6;s2s6s7;s9;s9;;s3s11s13;s8;s8;s12s13;s15;s16;s18s19;s4s5s13;s7;s6;s11;s12;s15;s16;s17;s18;s19;s20;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28797.inp" -scrdir="/scratch/" chk=000246404-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 000246404 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 35 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000127 0.000034 0.017897 0.004680 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.232024e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1655.7052204253 242 564 242 79 79 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 293.6177999999998 AuxInfo=1/0/N:20,18,19,15,16,12,17,11,8,9,13,14,7,10,21,1,6,3,2,4,5/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,19.1,21.1/rA:33ClO1OOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s1;s7;s6;s2s6s7;s9;s9;;s3s11s13;s8;s8;s12s13;s15;s16;s18s19;s4s5s13;s7;s6;s11;s12;s15;s16;s17;s18;s19;s20;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.544539 0.000000 7.650637 6.695341 0.000000 9.361831 7.067884 4.255296 0.000000 9.437304 7.782787 2.597621 2.316096 0.000000 3.372803 2.357957 4.800844 6.472847 6.477902 0.000000 1.910400 2.444097 7.203302 8.778013 8.942874 2.470412 0.000000 2.849948 3.648458 7.196278 9.339970 9.202274 2.941625 1.517455 0.000000 4.599985 3.010823 3.691041 5.075261 5.103021 1.416477 3.849889 4.309173 0.000000 2.779607 1.262773 6.135433 7.277979 7.610157 1.389803 1.549826 2.594702 2.530943 0.000000 5.425432 4.398864 2.390111 4.872454 4.275190 2.411895 4.838827 4.975520 1.414696 3.750097 0.000000 5.355454 2.926823 4.232567 4.228313 4.884861 2.496428 4.584342 5.313594 1.430416 3.059431 2.471624 0.000000 7.270037 5.365462 2.468880 2.408701 2.421079 4.251893 6.671917 7.095349 2.836606 5.265068 2.463812 2.464790 0.000000 6.722701 5.405628 1.378081 3.723051 2.866504 3.715523 6.179701 6.366228 2.450043 4.968719 1.409810 2.855059 1.440146 0.000000 4.126579 4.159679 7.867090 9.851585 9.784236 3.806674 2.512755 1.420090 5.038657 3.368027 5.720537 5.909426 7.696433 7.038093 0.000000 3.157834 4.704891 6.885928 9.611209 9.143330 3.352962 2.582409 1.418073 4.601368 3.497220 4.896046 5.838253 7.251547 6.286785 2.447836 0.000000 6.650297 4.278133 3.743023 2.829584 3.711939 3.750834 5.966018 6.617227 2.434901 4.452780 2.824317 1.398731 1.422505 2.464825 7.177067 7.028522 0.000000 5.261788 5.467842 8.204948 10.558427 10.258743 4.768374 3.821996 2.457238 5.878705 4.613412 6.297900 6.865266 8.365209 7.564507 1.411704 2.826048 8.028088 0.000000 4.542639 5.894403 7.274545 10.338664 9.654166 4.417553 3.868257 2.455344 5.512111 4.710052 5.564159 6.807310 7.962065 6.875634 2.823353 1.413093 7.899222 2.444639 0.000000 5.435778 6.218079 7.925717 10.788741 10.195972 5.027370 4.356188 2.841395 6.088877 5.171345 6.227742 7.270813 8.488699 7.489128 2.449823 2.451670 8.361197 1.414432 1.413567 0.000000 8.683967 6.738452 2.870252 1.388796 1.280363 5.708864 8.129194 8.536131 4.294433 6.710644 3.781265 3.812196 1.458410 2.488102 9.102307 8.647694 2.530231 9.710583 9.290241 9.798809 0.000000 2.420868 2.503382 8.144483 9.366238 9.736086 3.350614 1.099274 2.182716 4.641880 2.134919 5.759325 5.138932 7.396481 7.049431 2.692714 3.433736 6.537192 4.084812 4.606215 4.870505 8.840227 0.000000 3.273980 3.221700 4.785329 7.098745 6.790757 1.025691 2.514871 2.514675 2.079269 2.050714 2.524579 3.385721 4.760630 3.931920 3.512733 2.536742 4.514042 4.282210 3.529467 4.291357 6.184318 3.553376 0.000000 5.311971 4.923154 2.584036 5.832509 4.913655 2.649820 4.817180 4.677497 2.197041 4.036435 1.095174 3.473780 3.445830 2.153554 5.474127 4.310483 3.919315 5.879348 4.819506 5.585354 4.640469 5.832621 2.311355 0.000000 5.145465 2.211845 5.322139 4.886657 5.852370 2.743476 4.308628 5.253078 2.186111 2.771444 3.453349 1.090038 3.458196 3.944914 5.777164 6.003264 2.176985 6.875289 7.068880 7.456600 4.704349 4.649367 3.753032 4.370796 0.000000 4.466742 3.856435 8.352557 9.882145 10.056413 4.109214 2.697117 2.183416 5.273582 3.386834 6.146398 5.904251 7.874979 7.402520 1.096674 3.442753 7.188289 2.175950 3.920014 3.441766 9.269413 2.477856 4.078359 6.078106 5.594636 0.000000 2.705283 4.859271 6.688308 9.498187 8.970905 3.369578 2.809496 2.178201 4.550132 3.630728 4.763670 5.815190 7.132334 6.133511 3.440023 1.096248 6.964632 3.921265 2.180275 3.444313 8.509028 3.758906 2.520349 4.139700 6.033932 4.347395 0.000000 7.377969 4.727158 4.627382 2.469834 4.021827 4.652477 6.692218 7.458107 3.432704 5.147195 3.917989 2.163951 2.166099 3.448784 7.954220 7.980192 1.093804 8.861278 8.888033 9.295495 2.743810 7.138213 5.493226 5.012868 2.515693 7.845985 7.932582 0.000000 6.229558 6.098027 8.913163 11.103573 10.865523 5.613174 4.685511 3.446875 6.639637 5.392701 7.078665 7.518224 9.005585 8.274424 2.173752 3.921318 8.639523 1.095305 3.438922 2.180438 10.308512 4.778534 5.222004 6.717637 7.479193 2.499670 5.016344 9.414371 0.000000 5.124947 6.770151 7.344176 10.735755 9.838023 5.081129 4.753067 3.444784 6.059761 5.541674 5.890894 7.428726 8.336603 7.132341 3.918668 2.174450 8.431101 3.438755 1.095427 2.179170 9.601435 5.557758 4.104663 5.002809 7.797527 5.015304 2.505503 9.464386 4.346573 0.000000 6.489434 7.263613 8.450963 11.489160 10.758764 6.000622 5.451201 3.936644 6.967203 6.227114 6.966395 8.166849 9.207535 8.150493 3.442370 3.444321 9.182881 2.180963 2.180701 1.095253 10.454651 5.944613 5.234551 6.254813 8.410212 4.345910 4.349406 10.130248 2.513956 2.513055 0.000000 8.522695 7.349775 1.021241 3.678881 1.690295 5.629233 8.073266 8.136950 4.403284 6.914126 3.235560 4.673692 2.478398 1.954115 8.773229 7.883588 3.889342 9.127494 8.281010 8.893339 2.316036 8.975782 5.714563 3.578797 5.750211 9.199530 7.686988 4.592216 9.794661 8.357566 9.402797 0.000000 10.306954 8.062494 4.725236 0.994642 2.364698 7.416868 9.749789 10.276967 6.009032 8.258696 5.687585 5.215675 3.251446 4.437483 10.781389 10.499095 3.817521 11.441151 11.179835 11.630468 1.953611 10.353582 8.000727 6.585922 5.879960 10.829289 10.371703 3.440878 11.972156 11.531217 12.290897 3.977484 0.000000 C15H12ClNO4 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 0 293.6177999999998 AuxInfo=1/0/N:20,18,19,15,16,12,17,11,8,9,13,14,7,10,21,1,6,3,2,4,5/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,19.1,21.1/rA:33ClO1OOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s1;s7;s6;s2s6s7;s9;s9;;s3s11s13;s8;s8;s12s13;s15;s16;s18s19;s4s5s13;s7;s6;s11;s12;s15;s16;s17;s18;s19;s20;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5102766 0.1253577 0.1133286 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= 61202 LenC2= 9930 LenP2D= 31474. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 3.93D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 231 231 231 231 231 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1392.91118866393 -1392.49155647163 0.419632192296 -1393.04152171303 -0.549965241395 -1393.21321441019 -0.171692697156 -1393.28086442295 -0.067650012769 -1393.29829007866 -0.017425655707 -1393.30067868862 -0.002388609954 -1393.30098426845 -0.000305579829 -1393.30107248514 -0.000088216699 -1393.30108270628 -0.000010221135 -1393.30117561420 -0.000092907926 -1393.30117550375 0.000000110451 -1393.30117591078 -0.000000407025 -1393.30117603603 -0.000000125252 -1393.30117608977 -0.000000053743 -1393.30117609253 -0.000000002761 -1393.30117609277 -0.000000000235 -1393.30117609282 -0.000000000047 -1393.30117609277 0.000000000048 -1393.30117609 19 1.387596461306e+03 -6.583396192073e+03 2.146793334249e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439654846. IVT= 197608 IEndB= 197608 NGot= 939524096 MDV= 507043583 LenX= 507043583 LenY= 506984578 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439467257. 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.29D-14 1.00D-09 XBig12= 6.53D+02 1.47D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.29D-14 1.00D-09 XBig12= 1.48D+02 1.69D+00. 99 vectors produced by pass 2 Test12= 1.29D-14 1.00D-09 XBig12= 7.87D-01 8.67D-02. 99 vectors produced by pass 3 Test12= 1.29D-14 1.00D-09 XBig12= 6.00D-04 2.25D-03. 87 vectors produced by pass 4 Test12= 1.29D-14 1.00D-09 XBig12= 1.67D-07 3.64D-05. 17 vectors produced by pass 5 Test12= 1.29D-14 1.00D-09 XBig12= 1.44D-11 4.75D-07. 3 vectors produced by pass 6 Test12= 1.29D-14 1.00D-09 XBig12= 2.93D-15 5.64D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 503 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 278.045 0.174 194.176 5.011 21.107 147.289 454.251 25.424 431.248 18.377 92.487 314.942 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2584.800S 2018-01-29T23:36:39.000+01:00 -100.70625 -18.82632 -18.79005 -18.78364 -18.76661 -14.06740 -10.05424 -10.03521 -9.99277 -9.99205 -9.98248 -9.94991 -9.93727 -9.93357 -9.93201 -9.93155 -9.93150 -9.93043 -9.92920 -9.92294 -9.91432 -9.18478 -7.01080 -6.99678 -6.99673 -1.03382 -0.98106 -0.98043 -0.94529 -0.89129 -0.81648 -0.79430 -0.78086 -0.72504 -0.71268 -0.70023 -0.69323 -0.65997 -0.62609 -0.58583 -0.58200 -0.57213 -0.56009 -0.53998 -0.51814 -0.49510 -0.49195 -0.46312 -0.44652 -0.44248 -0.43886 -0.43298 -0.41901 -0.41818 -0.41174 -0.40437 -0.40274 -0.39772 -0.38500 -0.37435 -0.37005 -0.35835 -0.35416 -0.34794 -0.34746 -0.33339 -0.32555 -0.31753 -0.31253 -0.28975 -0.28368 -0.27798 -0.27274 -0.25356 -0.25223 -0.25163 -0.22611 -0.22429 -0.21338 -0.10891 -0.08434 -0.06629 -0.05882 -0.04489 -0.01810 0.01152 0.02768 0.04629 0.06715 0.07386 0.08272 0.09918 0.10340 0.10917 0.11181 0.12099 0.13018 0.13614 0.13938 0.14513 0.14701 0.15086 0.16632 0.17609 0.18614 0.19106 0.19445 0.20966 0.21707 0.22269 0.23342 0.23750 0.24554 0.25168 0.25847 0.26250 0.26835 0.27096 0.28416 0.29209 0.29321 0.31172 0.31799 0.32138 0.32486 0.33532 0.33577 0.33947 0.34661 0.35051 0.35330 0.36276 0.37005 0.37436 0.37450 0.37910 0.38247 0.38904 0.39792 0.40225 0.40850 0.40918 0.41679 0.41942 0.42777 0.43254 0.44779 0.45347 0.46783 0.48152 0.48788 0.49690 0.50076 0.51528 0.52862 0.54135 0.56236 0.56903 0.58848 0.58883 0.59815 0.60709 0.62093 0.62355 0.62771 0.63682 0.64378 0.66982 0.67646 0.68105 0.69907 0.70735 0.72433 0.73455 0.74803 0.75902 0.77215 0.77860 0.79191 0.81465 0.82418 0.85553 0.86734 0.89219 0.90184 0.90809 0.91385 0.92521 0.94258 0.95065 0.96600 0.97670 0.98548 0.99773 1.01865 1.03885 1.04394 1.04744 1.06368 1.07211 1.11176 1.13877 1.14543 1.15812 1.19199 1.24433 1.25620 1.29958 1.30391 1.32797 1.40244 1.45924 1.47217 1.56646 1.68808 1.70525 1.74744 5.89741 5.91910 5.92046 8.70982 22.23632 22.29777 22.43188 22.47245 22.51934 22.53004 22.54350 22.56504 22.59501 22.62898 22.64828 22.65420 22.70597 22.74926 22.76142 31.48942 41.44656 41.52537 41.53131 41.53392 217.58903 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 Cl O O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.026401 -0.226773 -0.408916 -0.422034 -0.334924 -0.428962 -0.731480 0.507882 0.565624 0.270292 -0.602003 -0.369658 0.106937 0.198300 -0.400744 -0.390919 -0.313309 -0.214361 -0.228700 -0.232856 0.167345 0.318844 0.345432 0.255815 0.310444 0.246615 0.275050 0.271280 0.235927 0.236403 0.238260 0.390074 0.391519 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl O O O O N C C C C C C C C C C C C C C C -0.026401 -0.226773 -0.018842 -0.030515 -0.334924 -0.083530 -0.412636 0.507882 0.565624 0.270292 -0.346188 -0.059215 0.106937 0.198300 -0.154130 -0.115868 -0.042029 0.021565 0.007704 0.005404 0.167345 0.00000 -6.09283488e-01 8.88100987e-01 -5.26724913e-01 2.78045475e+02 1.73744819e-01 1.94176107e+02 5.01097868e+00 2.11072592e+01 1.47289154e+02 -6.6464 0.0005 0.0015 0.0019 1.4807 4.2913 14.2262 23.8314 41.6188 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.8143 23.7588 41.6149 52.8132 66.1566 94.7434 107.7238 120.5833 160.3028 175.1384 198.5692 234.4709 240.8247 288.1510 298.2079 314.7547 341.2094 370.2519 400.1414 423.3423 451.4707 473.6160 514.7280 556.1288 568.3212 572.4983 581.8306 613.2497 622.2635 657.6073 663.1867 684.1515 705.5970 708.7867 724.6008 749.3297 753.7539 761.0328 808.2120 834.9444 847.9551 857.4598 859.9262 877.9746 905.2898 932.2638 980.3517 983.8175 989.0769 996.9470 1003.5199 1025.7619 1027.3856 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