Gaussian 09 GINC-KIMIK2073 CBGUSER 000279575 EM64L-G09RevD.01 22-Mar-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 281.60709999999983 0 1 AuxInfo=1/0/N:20,18,19,16,17,15,11,8,7,14,13,12,10,9,1,6,4,5,3,2/E:(2,3)(4,5)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:32ClOOO1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4s5;s2;s3s7;s2;s1s9;s9;s3;s6;s10s13;s11s13;s12;s12;s16;s17;s18s19;s7;s7;s8;s8;s11;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23413.inp" -scrdir="/scratch/" chk=000279575.chk nprocshared=4 mem=3GB #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 000279575 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 35 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 3 3 4 5 6 7 7 7 8 8 9 9 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 19 20 10 7 9 8 12 6 6 13 8 21 22 23 24 10 11 14 15 25 16 17 14 15 26 27 18 28 19 29 20 30 20 31 32 1.7072 1.466 1.3581 1.4563 1.3824 1.2213 1.2201 1.471 1.5254 1.1086 1.1034 1.1032 1.1094 1.4221 1.4045 1.3857 1.3921 1.0892 1.3981 1.4097 1.4101 1.4051 1.0987 1.0977 1.4012 1.0835 1.3911 1.0867 1.3952 1.0904 1.4038 1.0904 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 4 4 5 2 2 2 8 8 21 3 3 3 7 7 23 2 2 10 1 1 9 9 9 15 3 3 16 6 6 14 10 10 13 11 11 13 12 12 18 12 12 19 16 16 20 17 17 20 18 18 19 2 3 6 6 6 7 7 7 7 7 7 8 8 8 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 9 12 5 13 13 8 21 22 21 22 22 7 23 24 23 24 24 10 11 11 9 14 14 15 25 25 16 17 17 14 15 15 13 26 26 13 27 27 18 28 28 19 29 29 20 30 30 20 31 31 19 32 32 119.4467 118.0899 124.7962 117.4756 117.7283 103.4902 111.8051 105.4412 111.18 113.7528 110.8279 102.6467 108.6857 109.8129 113.1446 111.4531 110.7479 113.3184 126.1626 120.5172 119.2725 120.587 120.1405 119.2877 120.7315 119.9788 125.3319 112.3949 122.2727 119.2291 119.5449 121.226 118.8759 121.152 119.9721 119.9524 120.5807 119.4669 118.0127 122.1411 119.8458 118.2895 119.774 121.9364 120.8345 119.2212 119.9443 120.568 119.6985 119.7336 120.0226 120.1787 119.7987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 7 7 12 12 12 8 8 4 4 5 5 2 2 2 21 21 21 22 22 22 2 2 11 11 2 2 10 10 1 1 9 9 9 9 25 25 3 3 17 17 3 3 16 16 6 6 15 15 6 6 14 14 12 12 28 28 12 12 29 29 16 16 30 30 17 17 31 31 2 2 2 2 2 3 3 3 3 3 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 7 7 7 9 9 8 8 8 12 12 13 13 13 13 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 8 21 22 10 11 7 23 24 16 17 14 15 14 15 3 23 24 3 23 24 3 23 24 1 14 1 14 15 25 15 25 13 26 13 26 13 27 13 27 18 28 18 28 19 29 19 29 10 26 10 26 11 27 11 27 20 30 20 30 20 31 20 31 19 32 19 32 18 32 18 32 -145.6286 -25.8823 94.6359 179.5636 -0.9121 -175.2518 64.6735 -56.6149 -0.9025 179.3715 179.8786 -0.1689 -0.0691 179.8833 121.9575 -121.1064 4.4792 1.7842 118.7203 -115.6941 -124.1692 -7.2331 118.3526 -0.4881 179.5602 179.9577 0.006 -179.5526 0.9632 -0.0597 -179.5439 179.9964 -0.0061 -0.0526 179.9449 0.1601 -179.8906 179.6483 -0.4024 -179.7446 0.4677 -0.0443 -179.832 179.755 -0.3734 0.0194 179.891 -179.8928 0.1096 0.1556 -179.842 179.8373 -0.1127 -0.2113 179.8388 0.0703 -179.9156 179.8631 -0.1229 -0.0197 179.9418 -179.8883 0.0731 -0.0722 -179.996 179.9136 -0.0102 0.0462 179.9703 -179.9152 0.0089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 192 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 32 32 32 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= 11026 NPrTT= 56400 LenC2= 8856 LenP2D= 28091. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 4.02D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00255 0.00460 0.00736 0.00977 0.01587 0.01654 0.01908 0.02011 0.02015 0.02032 0.02054 0.02059 0.02075 0.02090 0.02096 0.02103 0.02112 0.02114 0.02117 0.02128 0.02132 0.02150 0.02174 0.02270 0.05450 0.05465 0.05837 0.05989 0.10165 0.10903 0.11029 0.13162 0.13531 0.15851 0.15971 0.15999 0.16000 0.16004 0.16010 0.16012 0.16030 0.20890 0.21995 0.22006 0.22271 0.22509 0.22869 0.23562 0.23756 0.24982 0.24995 0.25001 0.25037 0.25228 0.25452 0.27169 0.29064 0.31384 0.31875 0.32699 0.32988 0.33048 0.33350 0.33835 0.33932 0.34223 0.34765 0.34787 0.35015 0.35160 0.35229 0.35642 0.37441 0.38045 0.40545 0.41359 0.41574 0.41742 0.43861 0.44440 0.45170 0.45732 0.45789 0.45932 0.47077 0.48067 0.49277 0.56193 0.77909 0.95061 RFO step: Lambda= 0.00000000D+00. 1 2 0.00048653 0.00000009 0.00000005 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 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 3.41484 2.79394 2.61250 2.76743 2.66384 2.44441 2.44304 2.78801 2.86979 2.09109 2.09435 2.09835 2.09378 2.69647 2.68728 2.64117 2.65570 2.06505 2.67695 2.67648 2.67402 2.66477 2.06483 2.06490 2.67428 2.06785 2.66154 2.06789 2.66714 2.07082 2.67822 2.07031 2.06890 2.06689 2.05125 2.16467 2.05796 2.06055 1.87156 1.92223 1.90336 1.91791 1.92756 1.92062 1.86993 1.92141 1.93644 1.91065 1.92004 1.90511 2.03568 2.17582 2.07168 2.08001 2.08502 2.11815 2.10525 2.09804 2.07990 2.16942 2.00948 2.10427 2.07420 2.08462 2.12437 2.06820 2.12309 2.09190 2.07872 2.12163 2.08283 2.07876 2.12016 2.08426 2.08702 2.07330 2.12286 2.10908 2.07942 2.09468 2.10396 2.08339 2.09583 2.08327 2.09991 2.10000 -3.08497 -0.99853 1.11076 -3.13657 0.00159 -3.10366 1.10326 -1.00752 -0.02660 3.12121 3.14086 -0.00011 -0.00034 -3.14130 1.39273 -2.80725 -0.71385 -0.69647 1.38673 -2.80305 -2.81857 -0.73537 1.35804 -0.00167 3.13902 -3.14005 0.00065 -3.13938 0.00286 -0.00129 3.14096 3.14074 -0.00115 0.00005 3.14134 0.00122 -3.14023 -3.14102 0.00072 -3.13448 0.00912 0.00058 -3.13900 3.13416 -0.01132 -0.00147 3.13623 -3.14108 0.00081 -0.00013 -3.14142 3.14045 -0.00129 -0.00050 3.14094 0.00090 -3.13968 3.14052 -0.00006 0.00090 3.13999 -3.13670 0.00239 -0.00147 -3.14109 3.13911 -0.00051 0.00056 3.14018 -3.13851 0.00111 0.00000 0.00000 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-0.00001 -0.00002 -0.00002 -0.00002 0.00001 -0.00003 0.00002 -0.00002 0.00000 -0.00001 0.00004 0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00003 0.00001 0.00004 0.00000 -0.00003 0.00000 -0.00004 3.41484 2.79392 2.61249 2.76739 2.66386 2.44441 2.44304 2.78800 2.86982 2.09109 2.09435 2.09835 2.09380 2.69648 2.68726 2.64117 2.65571 2.06505 2.67697 2.67648 2.67404 2.66477 2.06483 2.06490 2.67428 2.06785 2.66154 2.06790 2.66714 2.07082 2.67822 2.07031 2.06890 2.06688 2.05134 2.16468 2.05795 2.06055 1.87158 1.92219 1.90337 1.91796 1.92754 1.92060 1.86998 1.92144 1.93643 1.91060 1.92004 1.90508 2.03571 2.17578 2.07169 2.08003 2.08502 2.11813 2.10525 2.09804 2.07989 2.16945 2.00947 2.10425 2.07421 2.08462 2.12435 2.06822 2.12307 2.09190 2.07873 2.12162 2.08283 2.07877 2.12017 2.08424 2.08704 2.07327 2.12287 2.10909 2.07942 2.09468 2.10396 2.08340 2.09582 2.08327 2.09992 2.10000 -3.08466 -0.99818 1.11107 -3.13677 0.00146 -3.10365 1.10328 -1.00750 -0.02693 3.12090 3.14094 -0.00003 -0.00029 -3.14126 1.39261 -2.80733 -0.71398 -0.69658 1.38667 -2.80317 -2.81867 -0.73542 1.35792 -0.00163 3.13907 -3.14007 0.00063 -3.13943 0.00284 -0.00127 3.14100 3.14076 -0.00113 0.00007 3.14136 0.00120 -3.14020 -3.14106 0.00072 -3.13445 0.00912 0.00058 -3.13904 3.13413 -0.01133 -0.00147 3.13625 -3.14109 0.00079 -0.00015 -3.14145 3.14046 -0.00132 -0.00048 3.14092 0.00090 -3.13969 3.14056 -0.00003 0.00090 3.13999 -3.13672 0.00238 -0.00147 -3.14106 3.13911 -0.00047 0.00056 3.14015 -3.13852 0.00107 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000004 0.001710 0.000487 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.665419e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 3 3 4 5 6 7 7 7 8 8 9 9 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 19 20 10 7 9 8 12 6 6 13 8 21 22 23 24 10 11 14 15 25 16 17 14 15 26 27 18 28 19 29 20 30 20 31 32 1.8071 1.4785 1.3825 1.4645 1.4096 1.2935 1.2928 1.4754 1.5186 1.1066 1.1083 1.1104 1.108 1.4269 1.422 1.3976 1.4053 1.0928 1.4166 1.4163 1.415 1.4101 1.0927 1.0927 1.4152 1.0943 1.4084 1.0943 1.4114 1.0958 1.4173 1.0956 1.0948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 8 4 4 5 2 2 2 8 8 21 3 3 3 7 7 23 2 2 10 1 1 9 9 9 15 3 3 16 6 6 14 10 10 13 11 11 13 12 12 18 12 12 19 16 16 20 17 17 20 18 18 19 2 3 6 6 6 7 7 7 7 7 7 8 8 8 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 9 12 5 13 13 8 21 22 21 22 22 7 23 24 23 24 24 10 11 11 9 14 14 15 25 25 16 17 17 14 15 15 13 26 26 13 27 27 18 28 28 19 29 29 20 30 30 20 31 31 19 32 32 118.4241 117.5281 124.0266 117.9123 118.061 107.2325 110.1358 109.0543 109.8884 110.4408 110.0434 107.1393 110.0885 110.9498 109.4719 110.0103 109.1546 116.6359 124.6651 118.6987 119.1759 119.4629 121.3612 120.6217 120.2088 119.1695 124.2986 115.1348 120.5657 118.8428 119.4399 121.7173 118.4989 121.6438 119.8573 119.1022 121.5602 119.3376 119.1044 121.4762 119.4193 119.5774 118.7911 121.6311 120.8416 119.1418 120.0166 120.5481 119.3696 120.0822 119.3628 120.3157 120.3214 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 7 7 12 12 12 8 8 4 4 5 5 2 2 2 21 21 21 22 22 22 2 2 11 11 2 2 10 10 1 1 9 9 9 9 25 25 3 3 17 17 3 3 16 16 6 6 15 15 6 6 14 14 12 12 28 28 12 12 29 29 16 16 30 30 17 17 31 2 2 2 2 2 3 3 3 3 3 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 7 7 7 9 9 8 8 8 12 12 13 13 13 13 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 8 21 22 10 11 7 23 24 16 17 14 15 14 15 3 23 24 3 23 24 3 23 24 1 14 1 14 15 25 15 25 13 26 13 26 13 27 13 27 18 28 18 28 19 29 19 29 10 26 10 26 11 27 11 27 20 30 20 30 20 31 20 31 19 32 19 32 18 32 18 -176.7557 -57.2117 63.6417 -179.712 0.0914 -177.8266 63.2122 -57.7266 -1.5239 178.832 179.9579 -0.0063 -0.0192 -179.9834 79.7977 -160.8437 -40.9003 -39.9048 79.4538 -160.6028 -161.492 -42.1334 77.81 -0.0959 179.8528 -179.9116 0.0371 -179.8734 0.164 -0.0738 179.9636 179.9513 -0.066 0.0028 179.9854 0.0697 -179.9217 -179.9674 0.0413 -179.5924 0.5227 0.0334 -179.8515 179.5741 -0.6484 -0.0844 179.693 -179.9707 0.0463 -0.0074 -179.9903 179.9344 -0.0741 -0.0287 179.9628 0.0515 -179.8906 179.9388 -0.0033 0.0513 179.9079 -179.7196 0.137 -0.0841 -179.971 179.8575 -0.0295 0.0321 179.919 -179.8235 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 281.60709999999983 AuxInfo=1/0/N:20,18,19,16,17,15,11,8,7,14,13,12,10,9,1,6,4,5,3,2/E:(2,3)(4,5)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:32ClOOO1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4s5;s2;s3s7;s2;s1s9;s9;s3;s6;s10s13;s11s13;s12;s12;s16;s17;s18s19;s7;s7;s8;s8;s11;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.804926 0.000000 5.698754 3.312872 0.000000 6.251002 6.284899 8.480932 0.000000 5.242743 6.239851 8.877913 2.163518 0.000000 5.174770 5.602829 8.074050 1.221254 1.220122 0.000000 4.252872 1.465985 2.328163 7.024596 7.343367 6.545242 0.000000 4.694837 2.349337 1.456263 8.285210 8.445556 7.734610 1.525427 0.000000 2.703902 1.358083 4.228109 4.932837 4.941569 4.251672 2.439475 3.562637 0.000000 1.707195 2.322874 5.349941 4.711280 4.115331 3.749877 3.694321 4.583371 1.422096 0.000000 4.013315 2.463362 4.560417 4.122006 4.727629 3.763340 2.911119 4.238583 1.404517 2.454288 0.000000 6.548251 4.478416 1.382428 9.636495 9.951684 9.203977 3.644193 2.434677 5.431090 6.414430 5.840813 0.000000 3.991256 4.132514 6.688776 2.304947 2.307056 1.470952 5.098638 6.279393 2.780729 2.407424 2.421857 7.843762 0.000000 2.691146 3.609992 6.485347 3.573399 2.731341 2.485481 4.867028 5.863412 2.433425 1.385717 2.831129 7.560072 1.410068 0.000000 4.514534 3.697707 5.850708 2.730786 3.572396 2.485200 4.300855 5.597588 2.413218 2.807688 1.392109 7.080219 1.405072 2.452903 0.000000 6.690164 4.991962 2.470113 10.579689 10.661897 10.024488 4.352565 2.880351 6.101850 6.905854 6.758117 1.398140 8.631969 8.143213 8.019166 0.000000 7.616660 5.509439 2.320207 9.974897 10.487590 9.675730 4.621284 3.672229 6.261405 7.292608 6.422497 1.409713 8.409203 8.302855 7.550336 2.459042 0.000000 7.881709 6.351403 3.707804 11.754452 11.825113 11.211407 5.734711 4.278734 7.416005 8.163646 8.043529 2.399694 9.855919 9.364218 9.260898 1.401236 2.809333 0.000000 8.665319 6.753317 3.605969 11.213671 11.663454 10.897933 5.931514 4.834226 7.538920 8.482055 7.760219 2.404406 9.656964 9.494572 8.856366 2.815845 1.391082 2.424290 0.000000 8.787818 7.118036 4.149637 12.048110 12.290114 11.613950 6.403490 5.082299 8.049850 8.874388 8.485847 2.773277 10.322109 9.980205 9.637488 2.431935 2.427318 1.395236 1.403771 0.000000 4.874301 2.141406 2.278270 6.588550 7.193939 6.273748 1.108647 2.185877 2.597501 3.985064 2.537741 3.653138 4.899139 4.953167 3.882128 4.657850 4.320368 5.961695 5.698565 6.400063 0.000000 4.664803 2.056219 3.144720 7.338153 7.700761 6.893277 1.103428 2.213694 2.936936 4.141056 3.315130 4.417837 5.475817 5.276858 4.655719 5.028234 5.416322 6.414053 6.711212 7.141814 1.821148 0.000000 5.382909 3.138471 2.089762 9.195239 9.356427 8.649295 2.206087 1.103183 4.425249 5.423274 5.100438 2.746590 7.184560 6.739779 6.483509 2.884198 4.030501 4.228180 5.063683 5.148543 2.945018 2.406883 0.000000 4.039797 2.308834 2.108718 8.318715 8.213929 7.637320 2.189887 1.109406 3.524898 4.245366 4.470825 2.709666 6.192780 5.566412 5.739307 2.799252 4.011302 4.141317 5.024075 5.081648 2.915023 2.953008 1.820694 0.000000 4.877002 2.767199 4.105632 4.784137 5.687803 4.637543 2.624850 3.988178 2.173163 3.445489 1.089231 5.429027 3.409990 3.920342 2.154008 6.477088 5.899540 7.749684 7.273224 8.098323 1.934142 2.964706 4.775924 4.472800 0.000000 2.872007 4.490941 7.401805 3.909033 2.425499 2.697732 5.833780 6.726777 3.439262 2.168563 3.929673 8.403099 2.177954 1.098732 3.443657 8.882660 9.174387 10.061073 10.309354 10.719132 5.996175 6.231707 7.582610 6.306376 5.018869 0.000000 5.612144 4.618340 6.402604 2.416777 3.900358 2.689983 4.989089 6.317689 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9.682718 3.723659 2.457637 5.522861 6.336944 6.331337 0.000000 4.087340 4.195502 6.914262 2.374151 2.375386 1.475353 5.120949 6.496805 2.815538 2.417237 2.427166 8.237178 0.000000 2.775496 3.687353 6.452523 3.648753 2.767882 2.488613 4.919906 6.098217 2.462782 1.397649 2.837672 7.667497 1.415031 0.000000 4.630432 3.749225 6.279135 2.775274 3.649800 2.492040 4.303029 5.785544 2.456233 2.823402 1.405336 7.666783 1.410134 2.467560 0.000000 6.700939 4.967058 2.498862 11.278166 11.244209 10.598178 4.380786 2.887791 6.331025 7.136077 7.177757 1.416583 9.128486 8.513605 8.553393 0.000000 6.621509 5.149424 2.385191 10.908134 10.838619 10.234576 4.775355 3.726395 6.296821 6.990744 7.091913 1.416331 8.843599 8.252110 8.342273 2.460337 0.000000 7.793322 6.314244 3.764372 12.626161 12.513432 11.915203 5.787629 4.301923 7.672188 8.393706 8.557611 2.441226 10.452015 9.774587 9.921560 1.415167 2.825215 0.000000 7.722639 6.453756 3.687928 12.294038 12.148356 11.590498 6.085527 4.897177 7.639883 8.267411 8.481454 2.441091 10.201236 9.545107 9.736495 2.831902 1.408428 2.441776 0.000000 8.260203 6.961854 4.234389 13.100245 12.937608 12.377083 6.520188 5.137812 8.254615 8.905761 9.142640 2.827886 10.945174 10.248253 10.460877 2.458182 2.453848 1.411388 1.417256 0.000000 4.957240 2.129976 2.494046 6.893488 7.454911 6.507424 1.106555 2.161949 2.743564 4.086205 2.821719 3.876151 5.119551 5.109731 4.162364 4.767531 4.698820 6.124222 6.066985 6.682606 0.000000 4.927952 2.117572 3.354980 6.964470 7.497766 6.563476 1.108284 2.170278 2.772440 4.095109 2.898284 4.578754 5.171787 5.134978 4.237378 5.008963 5.735437 6.420706 6.993885 7.295559 1.814771 0.000000 6.003876 3.361087 2.120068 9.188116 9.571304 8.714777 2.159500 1.110399 4.566083 5.746483 5.014444 2.777039 7.269123 7.002552 6.415116 2.875731 4.091621 4.229846 5.125507 5.190980 2.628906 2.396114 0.000000 4.549772 2.512241 2.128987 8.836272 8.797209 8.137189 2.164577 1.107983 3.870323 4.718981 4.781039 2.750055 6.666721 6.081603 6.133663 2.829718 4.068089 4.180271 5.092007 5.147014 3.063053 2.631764 1.807756 0.000000 4.981637 2.764925 4.702508 4.828167 5.765981 4.649818 2.578268 4.085385 2.186356 3.447101 1.092776 6.105074 3.415291 3.930427 2.160123 6.917550 6.916299 8.310670 8.304712 8.931084 2.302559 2.410229 4.506245 4.667660 0.000000 2.931148 4.569340 7.266328 3.977273 2.428764 2.692879 5.892165 6.971431 3.461191 2.179391 3.930109 8.401590 2.176167 1.092663 3.449960 9.230244 8.919863 10.432972 10.157411 10.863432 6.123243 6.139093 7.921078 6.852707 5.022801 0.000000 5.722764 4.660939 6.999324 2.431577 3.974509 2.691249 4.976819 6.491479 3.455697 3.915713 2.185501 8.405610 2.166186 3.447096 1.092698 9.300120 9.070903 10.679485 10.476735 11.219220 4.701424 4.790925 6.997884 6.938820 2.509969 4.335622 0.000000 6.609286 4.751433 2.791899 11.074757 11.087677 10.415528 4.092613 2.586596 6.126351 6.979727 6.941852 2.196102 8.940569 8.358248 8.331096 1.094258 3.459578 2.172876 3.926035 3.442273 4.665449 4.510293 2.386422 2.335578 6.651596 9.101456 9.063164 0.000000 6.425759 5.035406 2.561840 10.349193 10.301639 9.702443 4.763582 4.022914 6.014127 6.667474 6.733299 2.167101 8.369585 7.833410 7.892917 3.441272 1.094281 3.919242 2.190365 3.454934 4.489459 5.800621 4.514965 4.501629 6.599206 8.491424 8.592162 4.352512 0.000000 8.456380 7.020167 4.661438 13.389720 13.264124 12.672706 6.471848 4.955023 8.398621 9.112732 9.292272 3.431540 11.201844 10.506760 10.669123 2.171155 3.921032 1.095830 3.437508 2.177218 6.909179 6.977618 4.753282 4.699190 9.029073 11.153658 11.426936 2.486305 5.015003 0.000000 8.340513 7.243090 4.551893 12.828594 12.646238 12.125566 6.941943 5.857144 8.346706 8.905418 9.167930 3.431622 10.783198 10.124847 10.362000 3.927450 2.167359 3.436763 1.095561 2.182982 6.819484 7.898452 6.125071 6.093926 9.020158 10.691861 11.088676 5.021594 2.519737 4.346571 0.000000 9.209410 8.034249 5.328885 14.174285 13.966951 13.434753 7.609082 6.210712 9.327442 9.937842 10.233420 3.922702 12.008234 11.278976 11.546938 3.449606 3.445372 2.179581 2.184930 1.094816 7.773369 8.367183 6.220054 6.173575 10.025481 11.860105 12.310234 4.343280 4.362833 2.512205 2.519116 0.000000 0.8466788 0.0990095 0.0942674 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= 214 214 214 214 214 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 11026 NPrTT= 56400 LenC2= 8734 LenP2D= 27635. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 4.53D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 214 214 214 214 214 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1354.65351408028 -1354.69505899283 -0.041544912547 -1355.01784297394 -0.322783981114 -1354.99830226730 0.019540706643 -1355.00861647533 -0.010314208029 -1355.04923095625 -0.040614480927 -1355.05170036724 -0.002469410991 -1355.05182458331 -0.000124216065 -1355.05185127955 -0.000026696242 -1355.05185768818 -0.000006408630 -1355.05185682639 0.000000861794 -1355.05185807266 -0.000001246268 -1355.05185800519 0.000000067465 -1355.05185820104 -0.000000195847 -1355.05185829389 -0.000000092848 -1355.05185829446 -0.000000000576 -1355.05185829448 -0.000000000016 -1355.05185829451 -0.000000000035 -1355.05185829 18 1.350884895629e+03 -6.227823017119e+03 1.999625713810e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777328. IVT= 182870 IEndB= 182870 NGot= 402653184 MDV= 37200409 LenX= 37200409 LenY= 37146144 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.24299105e+00 -1.21395745e+00 2.73526087e-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 17 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.018182726 -0.002040461 -0.045192415 0.007734731 -0.002531576 -0.000058863 -0.008143928 -0.001941698 0.002844725 -0.033065144 0.002314092 0.091502007 -0.046648465 0.032015042 -0.080431682 0.064745707 -0.028017273 -0.008702428 -0.001523257 -0.006726024 -0.010649240 0.003913968 -0.000388774 0.010755335 -0.007820950 0.001750473 -0.008080457 -0.015563096 0.002261863 0.035934897 0.003769446 -0.001686442 0.002190700 -0.003612448 0.002902204 0.012201333 0.011613651 -0.004808638 -0.001424920 -0.012848407 0.006373063 -0.003513554 -0.011726187 0.003962365 0.011476631 -0.000211564 -0.001577199 -0.003354469 0.002276751 0.000462648 -0.001651987 0.006494313 -0.000963491 -0.008872699 0.004364773 0.006871050 0.009079643 0.009616061 0.005249439 0.000312949 0.006354291 -0.001465162 -0.004548262 0.002350676 -0.001543889 0.004131125 0.000347712 -0.003130677 -0.003488797 -0.003125732 -0.004691621 0.000162867 -0.000971086 -0.001158759 0.002055045 0.001336357 -0.001111868 0.003343228 0.000155237 0.000317268 -0.003239047 -0.002502885 -0.004224690 -0.005190025 -0.003644593 -0.000564074 0.002822060 0.002274799 -0.000264541 -0.002911524 0.001090990 0.002041159 0.002870956 0.004785553 0.002316192 -0.000373130 0.091502007 0.017749889 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1355.08098506910 -1355.08100932293 -0.000024253830 -1355.08100927372 0.000000049210 -1355.08100942419 -0.000000150468 -1355.08100944102 -0.000000016835 -1355.08100945677 -0.000000015745 -1355.08100945785 -0.000000001079 -1355.08100945781 0.000000000032 -1355.08100945785 -0.000000000032 -1355.08100946 9 1.349651559319e+03 -6.177382107241e+03 1.975272082478e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777328. IVT= 182870 IEndB= 182870 NGot= 402653184 MDV= 37200409 LenX= 37200409 LenY= 37146144 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= 27028 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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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 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 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 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 0.74384 1.22400 0.97488 1.00984 1.09436 0.92287 1.79730 1.79734 1.79256 0.22746 0.22787 0.22823 0.85701 0.85323 0.79254 0.83281 0.85421 0.76470 1.13234 0.85931 0.94883 0.90255 1.02179 1.19924 1.20801 0.21560 0.35925 0.37751 1.13233 0.85935 0.94461 0.90884 1.05326 1.13167 1.24584 0.27027 0.30383 0.42088 1.13276 0.85883 0.99097 0.92995 1.23054 1.06395 0.99148 0.38091 0.34083 0.29201 1.13276 0.85882 0.99127 0.93012 1.29077 0.97538 1.01941 0.41251 0.29227 0.30641 1.15966 0.83047 0.89414 0.64505 1.00246 0.95566 0.95194 0.17868 0.19572 0.16584 1.17439 0.81406 0.74640 0.64695 0.86457 0.85026 0.87962 0.07874 0.11693 0.14017 1.17436 0.81411 0.74341 0.63970 0.87659 0.80024 0.92642 0.07870 0.08486 0.15854 1.17443 0.81396 0.77920 0.26161 0.78167 0.86824 0.88708 -0.01005 -0.01746 -0.03507 1.17441 0.81394 0.73532 0.74170 0.90025 0.84329 0.81702 0.05854 0.12506 0.08548 1.17430 0.81415 0.74754 0.53108 0.91511 0.86245 0.86493 -0.01459 0.21529 0.17236 1.17448 0.81406 0.77869 0.28972 0.75875 0.90623 0.86303 -0.01355 -0.03751 0.09632 1.17435 0.81403 0.76576 0.35861 0.77660 0.89878 0.91068 -0.06305 0.00693 -0.04777 1.17436 0.81402 0.75444 0.54764 0.90639 0.85299 0.86381 0.09105 0.18358 0.16878 1.17438 0.81401 0.75313 0.58012 0.92796 0.82794 0.85881 0.13296 0.15800 0.16091 1.17432 0.81419 0.74762 0.51962 0.90628 0.89100 0.84098 0.01623 0.20219 0.23006 1.17435 0.81413 0.75061 0.54674 0.92429 0.86856 0.83394 0.09586 0.14557 0.21921 1.17442 0.81412 0.75481 0.53659 0.90819 0.87447 0.81724 0.06979 0.08300 0.19296 1.17443 0.81417 0.75783 0.51435 0.90262 0.88413 0.81269 -0.01548 0.16897 0.18207 1.17439 0.81420 0.75313 0.52789 0.92666 0.86666 0.81770 0.14665 0.07253 0.15346 0.50834 0.25090 0.51104 0.27447 0.51059 0.28428 0.50795 0.25699 0.51473 0.22077 0.50124 0.18674 0.50561 0.20536 0.51749 0.23791 0.51154 0.23679 0.51592 0.25873 0.51565 0.25423 0.51546 0.25420 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 Cl O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H 0.004956 -0.224435 -0.270866 -0.212227 -0.209715 0.020373 -0.312104 -0.296943 0.496391 -0.295004 -0.282642 0.369769 0.405076 -0.357050 -0.388226 -0.342501 -0.373248 -0.225593 -0.195782 -0.253284 0.240752 0.214488 0.205126 0.235055 0.264499 0.312021 0.289026 0.244608 0.251670 0.225351 0.230124 0.230335 0.00000 2.35596775e+00 -1.56829777e+00 4.65166843e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.9883 -3.9862 1.1823 7.2902 -158.9178 -112.3507 -123.8534 2.9532 -4.3543 2.8140 -27.2105 19.3566 7.8539 2.9532 -4.3543 2.8140 480.3569 -7.6448 97.4797 32.2051 -10.7629 17.2305 6.3678 1.8369 42.1113 19.8788 -14415.9791 -832.7774 -984.9068 213.4280 -626.6199 -57.3651 140.4795 -502.0164 127.5476 -2148.5677 -2304.2035 -284.9269 212.7789 -152.4325 -5.0880 0 -1355.0810095 5.623E-9 5.859E-6 -20.2303419,14.3911526,5.8391893,2.1956348,-3.2373369,2.0921326 C01 [X(C14H12Cl1N1O4)] 2.3559677 -1.5682978 0.4651668 @ -0.000001200 0.000002920 -0.000001158 -0.000005089 -0.000003038 0.000011800 0.000000253 -0.000018520 -0.000009068 -0.000002294 -0.000006194 0.000009384 -0.000000694 0.000001680 0.000000889 0.000006342 -0.000004867 -0.000004885 -0.000010603 -0.000008574 -0.000003694 0.000008030 0.000019812 0.000015124 -0.000003482 -0.000012155 0.000003877 -0.000000798 0.000009978 -0.000006580 0.000014801 0.000003869 -0.000007155 -0.000005428 0.000009815 0.000004080 -0.000015613 0.000000960 0.000006557 0.000004983 -0.000003119 0.000005155 -0.000000629 -0.000002685 -0.000003017 0.000007887 0.000001335 -0.000002455 0.000008144 0.000001227 -0.000006265 -0.000002362 -0.000000495 -0.000003231 -0.000003068 0.000002739 0.000001024 0.000002175 0.000001487 0.000001256 -0.000006089 0.000000541 -0.000003025 0.000003702 0.000001215 0.000000571 -0.000003277 -0.000001181 -0.000004678 0.000000195 0.000000137 -0.000007306 0.000002208 -0.000001873 0.000002510 0.000000141 -0.000001294 0.000001327 0.000000801 -0.000002753 0.000002405 0.000003046 0.000001695 -0.000001445 -0.000002963 -0.000000640 0.000001406 0.000000998 0.000002814 -0.000001500 0.000000490 0.000000462 -0.000000110 -0.000000606 0.000004703 -0.000001792 281.60709999999983 AuxInfo=1/0/N:20,18,19,16,17,15,11,8,7,14,13,12,10,9,1,6,4,5,3,2/E:(2,3)(4,5)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:32ClOOO1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4s5;s2;s3s7;s2;s1s9;s9;s3;s6;s10s13;s11s13;s12;s12;s16;s17;s18s19;s7;s7;s8;s8;s11;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000279575 EM64L-G09RevD.01 22-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C14H12ClNO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 281.60709999999983 0 1 AuxInfo=1/0/N:20,18,19,16,17,15,11,8,7,14,13,12,10,9,1,6,4,5,3,2/E:(2,3)(4,5)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:32ClOOO1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4s5;s2;s3s7;s2;s1s9;s9;s3;s6;s10s13;s11s13;s12;s12;s16;s17;s18s19;s7;s7;s8;s8;s11;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24229.inp" -scrdir="/scratch/" chk=000279575-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000279575 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 35 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 (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| 0.000090 0.000032 0.070998 0.030272 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.905548e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1497.3773844182 232 540 232 76 76 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 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 0 281.60709999999983 AuxInfo=1/0/N:20,18,19,16,17,15,11,8,7,14,13,12,10,9,1,6,4,5,3,2/E:(2,3)(4,5)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:32ClOOO1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4s5;s2;s3s7;s2;s1s9;s9;s3;s6;s10s13;s11s13;s12;s12;s16;s17;s18s19;s7;s7;s8;s8;s11;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.947536 0.000000 5.165234 2.992645 0.000000 6.413864 6.399474 8.975449 0.000000 5.326690 6.360909 9.082846 2.283869 0.000000 5.260386 5.670451 8.359515 1.293524 1.292799 0.000000 4.415315 1.478492 2.400344 7.075865 7.433455 6.568063 0.000000 4.949955 2.412984 1.464460 8.547619 8.740861 7.964628 1.518626 0.000000 2.795623 1.382473 4.215749 5.029928 5.028245 4.290887 2.458254 3.713890 0.000000 1.807054 2.390828 5.159570 4.790773 4.164726 3.762698 3.750345 4.792749 1.426908 0.000000 4.114095 2.483912 4.938425 4.179988 4.802159 3.776186 2.898003 4.386523 1.422048 2.450934 0.000000 6.039199 4.244374 1.409645 10.345741 10.340312 9.682719 3.723659 2.457637 5.522861 6.336944 6.331337 0.000000 4.087340 4.195501 6.914263 2.374151 2.375387 1.475353 5.120949 6.496805 2.815538 2.417238 2.427166 8.237179 0.000000 2.775496 3.687352 6.452523 3.648753 2.767883 2.488614 4.919906 6.098217 2.462782 1.397649 2.837672 7.667497 1.415031 0.000000 4.630433 3.749225 6.279136 2.775274 3.649800 2.492040 4.303029 5.785544 2.456234 2.823403 1.405337 7.666784 1.410134 2.467561 0.000000 6.700939 4.967059 2.498862 11.278167 11.244209 10.598178 4.380786 2.887791 6.331025 7.136077 7.177757 1.416583 9.128487 8.513605 8.553394 0.000000 6.621509 5.149424 2.385191 10.908135 10.838620 10.234577 4.775355 3.726396 6.296821 6.990744 7.091913 1.416331 8.843599 8.252110 8.342274 2.460338 0.000000 7.793322 6.314245 3.764373 12.626161 12.513432 11.915204 5.787629 4.301923 7.672188 8.393705 8.557611 2.441226 10.452015 9.774587 9.921560 1.415167 2.825215 0.000000 7.722639 6.453756 3.687928 12.294038 12.148356 11.590498 6.085527 4.897177 7.639883 8.267411 8.481454 2.441091 10.201236 9.545106 9.736495 2.831903 1.408428 2.441776 0.000000 8.260204 6.961855 4.234389 13.100246 12.937609 12.377083 6.520188 5.137812 8.254615 8.905761 9.142640 2.827886 10.945174 10.248253 10.460878 2.458183 2.453849 1.411388 1.417256 0.000000 4.957240 2.129976 2.494045 6.893488 7.454912 6.507424 1.106555 2.161948 2.743564 4.086205 2.821719 3.876150 5.119552 5.109731 4.162364 4.767530 4.698820 6.124222 6.066985 6.682606 0.000000 4.927952 2.117572 3.354979 6.964471 7.497766 6.563477 1.108283 2.170277 2.772440 4.095108 2.898283 4.578754 5.171788 5.134977 4.237378 5.008962 5.735437 6.420705 6.993885 7.295558 1.814771 0.000000 6.003877 3.361087 2.120067 9.188117 9.571304 8.714777 2.159499 1.110399 4.566083 5.746482 5.014443 2.777038 7.269123 7.002551 6.415117 2.875731 4.091621 4.229846 5.125507 5.190980 2.628906 2.396114 0.000000 4.549772 2.512242 2.128987 8.836272 8.797209 8.137189 2.164577 1.107983 3.870323 4.718981 4.781039 2.750055 6.666722 6.081602 6.133664 2.829718 4.068090 4.180271 5.092007 5.147013 3.063053 2.631765 1.807756 0.000000 4.981638 2.764925 4.702508 4.828168 5.765982 4.649818 2.578268 4.085385 2.186356 3.447101 1.092776 6.105074 3.415291 3.930426 2.160124 6.917550 6.916299 8.310670 8.304712 8.931084 2.302560 2.410229 4.506245 4.667661 0.000000 2.931148 4.569340 7.266328 3.977273 2.428764 2.692878 5.892166 6.971431 3.461190 2.179391 3.930110 8.401590 2.176167 1.092664 3.449960 9.230245 8.919863 10.432972 10.157411 10.863433 6.123244 6.139093 7.921078 6.852707 5.022801 0.000000 5.722764 4.660938 6.999324 2.431577 3.974509 2.691250 4.976818 6.491478 3.455697 3.915713 2.185501 8.405610 2.166185 3.447096 1.092697 9.300120 9.070903 10.679485 10.476734 11.219220 4.701424 4.790925 6.997883 6.938820 2.509968 4.335622 0.000000 6.609286 4.751433 2.791899 11.074757 11.087677 10.415528 4.092613 2.586597 6.126351 6.979727 6.941852 2.196102 8.940569 8.358247 8.331096 1.094257 3.459579 2.172876 3.926035 3.442274 4.665449 4.510292 2.386422 2.335578 6.651596 9.101457 9.063163 0.000000 6.425760 5.035406 2.561841 10.349193 10.301639 9.702444 4.763583 4.022915 6.014127 6.667474 6.733299 2.167102 8.369586 7.833410 7.892917 3.441273 1.094281 3.919243 2.190365 3.454935 4.489459 5.800621 4.514965 4.501630 6.599206 8.491425 8.592161 4.352512 0.000000 8.456381 7.020168 4.661438 13.389720 13.264125 12.672707 6.471849 4.955024 8.398621 9.112732 9.292272 3.431540 11.201845 10.506760 10.669124 2.171155 3.921032 1.095830 3.437508 2.177217 6.909178 6.977618 4.753282 4.699190 9.029073 11.153659 11.426936 2.486306 5.015003 0.000000 8.340513 7.243090 4.551893 12.828595 12.646239 12.125566 6.941944 5.857145 8.346706 8.905418 9.167930 3.431622 10.783198 10.124847 10.362001 3.927451 2.167359 3.436763 1.095561 2.182983 6.819484 7.898452 6.125072 6.093926 9.020159 10.691861 11.088676 5.021594 2.519737 4.346571 0.000000 9.209410 8.034249 5.328885 14.174285 13.966951 13.434753 7.609082 6.210712 9.327442 9.937842 10.233420 3.922701 12.008234 11.278976 11.546938 3.449606 3.445372 2.179581 2.184930 1.094815 7.773368 8.367182 6.220053 6.173574 10.025481 11.860105 12.310233 4.343280 4.362833 2.512205 2.519115 0.000000 C14H12ClNO4 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 0 281.60709999999983 AuxInfo=1/0/N:20,18,19,16,17,15,11,8,7,14,13,12,10,9,1,6,4,5,3,2/E:(2,3)(4,5)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:32ClOOO1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4s5;s2;s3s7;s2;s1s9;s9;s3;s6;s10s13;s11s13;s12;s12;s16;s17;s18s19;s7;s7;s8;s8;s11;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8466786 0.0990095 0.0942674 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= 11026 NPrTT= 56400 LenC2= 8734 LenP2D= 27635. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 4.53D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 214 214 214 214 214 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1354.67769677761 -1354.65745368333 0.020243094283 -1355.03238261030 -0.374928926979 -1354.99830754605 0.034075064252 -1354.98012975787 0.018177788186 -1355.07752520291 -0.097395445046 -1355.08060563448 -0.003080431571 -1355.08077941504 -0.000173780556 -1355.08083828935 -0.000058874313 -1355.08100586375 -0.000167574395 -1355.08100195112 0.000003912632 -1355.08100627396 -0.000004322840 -1355.08100621515 0.000000058810 -1355.08100658863 -0.000000373482 -1355.08100660565 -0.000000017018 -1355.08100660617 -0.000000000523 -1355.08100660623 -0.000000000064 -1355.08100660624 -0.000000000007 -1355.08100661 18 1.349651693978e+03 -6.177382362508e+03 1.975272277506e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777708. IVT= 183250 IEndB= 183250 NGot= 402653184 MDV= 37200029 LenX= 37200029 LenY= 37145764 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= 27028 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371604187. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.20D-14 1.01D-09 XBig12= 8.29D+02 1.97D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.20D-14 1.01D-09 XBig12= 6.95D+02 9.38D+00. 96 vectors produced by pass 2 Test12= 1.20D-14 1.01D-09 XBig12= 1.36D+00 1.70D-01. 96 vectors produced by pass 3 Test12= 1.20D-14 1.01D-09 XBig12= 1.88D-03 5.10D-03. 80 vectors produced by pass 4 Test12= 1.20D-14 1.01D-09 XBig12= 5.61D-07 6.97D-05. 19 vectors produced by pass 5 Test12= 1.20D-14 1.01D-09 XBig12= 5.89D-11 1.01D-06. 3 vectors produced by pass 6 Test12= 1.20D-14 1.01D-09 XBig12= 1.55D-14 1.71D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 486 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 300.600 21.433 159.038 -20.303 4.367 126.247 544.739 49.200 368.479 -64.766 2.923 240.391 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1919.500S 2018-03-22T14:46:14.000+01:00 -100.72091 -18.83419 -18.80552 -18.80060 -18.80037 -14.21260 -10.01575 -9.99463 -9.99352 -9.98315 -9.98295 -9.97424 -9.95293 -9.95178 -9.95047 -9.91678 -9.91632 -9.91490 -9.91079 -9.90862 -9.19971 -7.02599 -7.01170 -7.01088 -1.10958 -1.01632 -0.98243 -0.95414 -0.84168 -0.79707 -0.78367 -0.75535 -0.73167 -0.70579 -0.68628 -0.67690 -0.64809 -0.61555 -0.58534 -0.55639 -0.54889 -0.54379 -0.52538 -0.50317 -0.49254 -0.48029 -0.47026 -0.45733 -0.43972 -0.43686 -0.43394 -0.42850 -0.42511 -0.41633 -0.40737 -0.40151 -0.38956 -0.38434 -0.38144 -0.36196 -0.34627 -0.33260 -0.32469 -0.32066 -0.31855 -0.31423 -0.29483 -0.28744 -0.28203 -0.26944 -0.25812 -0.25681 -0.23932 -0.23503 -0.23263 -0.20401 -0.13896 -0.07718 -0.04993 -0.04642 -0.03664 -0.03430 0.02115 0.03710 0.05615 0.06112 0.06970 0.07561 0.09248 0.09542 0.10595 0.12247 0.12702 0.12990 0.13585 0.13815 0.14239 0.15218 0.15277 0.15473 0.16420 0.17566 0.17822 0.18265 0.19714 0.20956 0.21597 0.23232 0.23754 0.25094 0.26005 0.26256 0.26940 0.27857 0.28183 0.28509 0.29039 0.29924 0.30506 0.30904 0.31336 0.32328 0.32861 0.33717 0.34390 0.35379 0.35457 0.35913 0.36208 0.36383 0.37198 0.37644 0.37920 0.38628 0.39358 0.39521 0.40554 0.40713 0.41475 0.42360 0.42966 0.43723 0.45900 0.47171 0.47503 0.47617 0.48264 0.49232 0.52089 0.52273 0.52774 0.56002 0.57541 0.58513 0.59354 0.59927 0.61070 0.62372 0.63164 0.64695 0.66155 0.66430 0.67067 0.68156 0.69530 0.71253 0.71786 0.73223 0.76203 0.78263 0.81566 0.82436 0.83265 0.84823 0.87255 0.87704 0.88922 0.89494 0.90842 0.91265 0.92824 0.93225 0.95159 0.97695 0.99625 1.01402 1.02410 1.05467 1.05957 1.08242 1.09295 1.11185 1.11284 1.15921 1.16987 1.21948 1.26060 1.27363 1.27953 1.33125 1.34998 1.37371 1.40992 1.48160 1.53845 1.74542 1.77680 1.78732 5.86172 5.89607 5.89784 8.81744 22.21666 22.26986 22.46289 22.49591 22.52003 22.54295 22.54555 22.59549 22.59577 22.62201 22.66277 22.67047 22.73684 22.76177 31.34272 41.44599 41.52661 41.54885 41.55551 217.72148 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 Cl O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H 0.005018 -0.224409 -0.270910 -0.212223 -0.209714 0.020362 -0.312138 -0.296944 0.496236 -0.295242 -0.282428 0.369885 0.405096 -0.356870 -0.388294 -0.342406 -0.373318 -0.225655 -0.195753 -0.253304 0.240775 0.214502 0.205124 0.235054 0.264476 0.311971 0.289044 0.244558 0.251678 0.225371 0.230104 0.230356 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 O N C C C C C C C C C C C C C C 0.005018 -0.224409 -0.270910 -0.212223 -0.209714 0.020362 0.143139 0.143234 0.496236 -0.295242 -0.017952 0.369885 0.405096 -0.044899 -0.099250 -0.097848 -0.121641 -0.000284 0.034351 -0.022948 0.00000 2.37740921e+00 -1.31455506e+00 -9.20088814e-01 3.00600363e+02 2.14331456e+01 1.59038105e+02 -2.03029668e+01 4.36650665e+00 1.26246792e+02 -5.8621 -1.7148 -0.0024 -0.0023 -0.0019 4.2560 17.6738 18.4299 29.3972 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.3492 18.2325 29.3379 59.2628 73.5817 81.7489 115.1052 141.7325 156.6062 168.3519 173.4418 232.4627 243.1791 280.2351 319.6147 337.0374 355.5847 410.6522 411.4717 446.9736 458.1592 484.0038 501.9993 534.8065 550.7119 594.5810 610.0405 634.4505 686.3873 689.3362 693.1841 731.4039 746.5645 758.8913 765.7965 821.8376 821.8637 838.9157 890.5611 904.1095 919.7785 921.6562 961.8966 970.8482 983.2660 984.9620 1021.3144 1025.8384 1033.1451 1043.3974 1085.1609 1104.2719 1109.3202 1144.3450 1168.4875 1181.2688 1205.5975 1209.6007 1217.5852 1245.7922 1263.0041 1264.8176 1316.0027 1355.0253 1362.5014 1380.2162 1392.5364 1402.0666 1418.6513 1443.9047 1449.6172 1458.2456 1477.0389 1481.8427 1578.3479 1593.5529 1601.7714 1612.8240 2960.0972 2983.0208 3028.8232 3056.1500 3130.3900 3139.1800 3155.0695 3163.9510 3169.3860 3174.4137 3187.6774 3190.4924 8.0935 7.2856 4.3496 12.2332 6.9438 7.0472 6.1146 8.7656 3.9292 7.7298 5.7437 5.0878 3.0169 3.7836 7.3480 8.5698 7.4947 2.9501 4.1217 3.3236 4.6574 8.4007 2.8858 4.6036 5.3561 5.3418 6.4508 6.5749 5.5377 3.7351 2.8528 4.2694 5.5164 1.6930 3.9101 1.3026 1.5339 6.1798 1.4677 3.4410 3.4293 1.4223 1.3646 1.3524 5.1494 1.3481 2.1629 2.4566 2.6331 2.4467 1.5386 3.3974 2.3087 1.2750 1.0818 1.1691 1.1089 5.1438 3.5350 2.2247 1.6700 1.2986 1.3263 6.6434 1.3298 2.6990 5.3445 2.7417 5.2313 2.2669 1.1917 1.1816 2.3632 2.0586 8.0599 6.4254 7.3782 6.3093 1.0576 1.0577 1.1040 1.1063 1.0848 1.0887 1.0924 1.0960 1.0884 1.1007 1.0930 1.0962 0.0014 0.0014 0.0022 0.0253 0.0222 0.0277 0.0477 0.1037 0.0568 0.1291 0.1018 0.1620 0.1051 0.1751 0.4423 0.5736 0.5583 0.2931 0.4112 0.3912 0.5760 1.1595 0.4285 0.7758 0.9571 1.1126 1.4144 1.5593 1.5372 1.0457 0.8076 1.3457 1.8115 0.5745 1.3510 0.5183 0.6104 2.5625 0.6858 1.6572 1.7093 0.7118 0.7439 0.7510 2.9333 0.7705 1.3292 1.5232 1.6559 1.5694 1.0675 2.4409 1.6739 0.9837 0.8703 0.9612 0.9497 4.4342 3.0878 2.0343 1.5695 1.2240 1.3533 7.1868 1.4544 3.0294 6.1062 3.1754 6.2032 2.7845 1.4755 1.4804 3.0376 2.6634 11.8300 9.6135 11.1532 9.6695 5.4596 5.5455 5.9671 6.0882 6.2634 6.3213 6.4071 6.4645 6.4416 6.5349 6.5435 6.5746 0.6128 0.2251 0.1672 0.0736 1.7881 1.4959 1.4783 4.9469 3.4748 2.1627 0.9913 0.7615 4.1304 1.2201 0.2646 1.6288 1.8734 0.0320 0.0487 5.0134 2.6564 1.9238 12.0420 0.4728 1.6909 3.1764 0.4499 23.7216 14.0195 34.5027 49.0907 8.0411 1.1428 92.2254 20.7137 1.7920 34.5676 10.1033 4.0704 23.3727 135.9559 31.2796 0.3790 1.6768 0.2290 0.6834 2.7723 20.5538 67.2294 21.8201 16.1777 30.1409 6.3472 62.3968 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