Gaussian 09 GINC-KIMIK2079 CBGUSER 000286451 EM64L-G09RevD.01 27-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 403.4309999999998 0 1 AuxInfo=1/0/N:16,15,21,18,20,19,12,11,17,14,13,10,9,23,22,3,2,1,4,5,8,6,7/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,23.1/rA:31ClClClClClOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;;;s6;;s9s10;s9;s10s12;s8s10;s11;s12;s1s13;s14;s2s15s18;s3s16;s17s20;s7s8;s4s5s22;s9;s15;s16;s18;s21;s6;s8;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29024.inp" -scrdir="/scratch/" chk=000286451.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 000286451 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 35 35 35 35 35 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 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 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 3 3 3 3 3 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 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 3 4 5 6 6 7 8 8 8 9 9 9 10 10 10 11 12 12 13 14 15 15 16 16 17 18 18 20 21 22 23 17 19 20 23 23 9 29 22 14 22 30 11 12 24 11 13 14 15 13 16 17 18 19 25 20 26 21 19 27 21 28 23 31 1.7244 1.72 1.7182 1.7662 1.7515 1.4179 0.9858 1.207 1.4275 1.4065 1.0267 1.5241 1.5231 1.1164 1.432 1.4725 1.4031 1.3777 1.4374 1.3781 1.3892 1.4187 1.4092 1.0906 1.4092 1.0921 1.4108 1.3856 1.0988 1.3883 1.0937 1.5397 1.1212 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 9 14 14 22 6 6 6 11 11 12 11 11 13 9 9 10 9 9 13 10 10 12 8 8 10 11 11 19 12 12 20 1 1 13 14 14 19 2 2 15 3 3 16 17 17 20 7 7 8 4 4 4 5 5 22 6 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 29 22 30 30 11 12 24 12 24 24 13 14 14 10 15 15 13 16 16 12 17 17 10 18 18 19 25 25 20 26 26 13 21 21 19 27 27 15 18 18 16 21 21 20 28 28 8 23 23 5 22 31 22 31 31 110.9684 124.5153 115.3515 120.1264 113.6667 112.7186 103.1369 102.2507 112.3544 113.1074 108.141 117.8524 134.0002 110.3556 126.6643 122.9625 110.3919 126.5986 122.9656 108.0892 134.6743 117.0495 120.5027 119.9677 119.3903 116.9233 121.7985 121.2779 117.3677 121.5759 121.0479 123.187 115.5725 121.1411 119.6793 119.7767 120.5438 118.3721 119.2014 122.4058 118.749 119.3533 121.8843 119.2638 120.052 120.6787 124.0641 122.7996 113.0993 108.2226 110.1748 109.025 109.0261 109.3039 111.0366 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 29 29 29 22 22 30 30 14 14 30 30 6 6 12 12 24 24 6 6 11 11 24 24 13 13 14 14 11 11 14 14 11 11 13 13 9 9 10 10 9 9 16 16 9 9 13 13 10 10 12 12 8 8 10 10 11 11 25 25 12 12 26 26 1 1 13 13 14 14 27 27 3 3 16 16 7 7 7 8 8 8 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 22 22 9 9 9 14 14 14 14 22 22 22 22 11 11 11 11 11 11 12 12 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 19 19 19 19 21 21 21 21 23 23 23 23 23 23 11 12 24 10 18 10 18 7 23 7 23 10 15 10 15 10 15 13 16 13 16 13 16 9 15 9 15 12 17 12 17 8 18 8 18 19 25 19 25 10 17 10 17 20 26 20 26 1 21 1 21 19 27 19 27 2 18 2 18 3 21 3 21 20 28 20 28 2 15 2 15 17 28 17 28 4 5 31 4 5 31 -56.5989 59.165 -178.5171 -153.144 31.1712 27.8089 -147.8759 -2.1492 175.6901 176.8552 -5.3055 128.3824 -53.1142 6.6023 -174.8943 -114.9669 63.5365 -123.9829 53.6507 -1.5553 176.0783 119.4952 -62.8711 -9.2092 172.2216 170.0046 -8.5647 8.0169 -166.6701 -171.0167 14.2963 -165.5099 10.1997 13.4515 -170.839 -176.8016 3.3717 1.526 -178.3006 -3.8092 171.9508 178.4552 -5.7849 -175.9584 2.9905 1.3977 -179.6534 4.4904 -179.2949 -169.8377 6.377 170.4853 -9.6155 -5.2476 174.6516 -177.7707 3.8958 2.0568 -176.2767 -178.7998 2.5368 2.2454 -176.418 173.7004 -5.4504 -2.7879 178.0612 179.6125 -2.0673 -0.2859 178.0343 179.4399 -1.4147 -1.9046 177.2408 -127.9024 -9.2755 111.207 54.227 172.8539 -66.6636 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 179 186 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15225 NPrTT= 74422 LenC2= 12179 LenP2D= 36970. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 3.12D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00106 0.00213 0.00629 0.00805 0.01311 0.01444 0.01460 0.01509 0.01560 0.01728 0.01809 0.01899 0.01960 0.02080 0.02100 0.02110 0.02122 0.02135 0.02182 0.02197 0.02227 0.02330 0.02706 0.03333 0.04996 0.05905 0.06900 0.07027 0.09635 0.13951 0.14271 0.15630 0.15894 0.15969 0.16030 0.16047 0.16211 0.17245 0.19872 0.22683 0.23025 0.23363 0.23535 0.23765 0.24060 0.24375 0.24538 0.24834 0.24938 0.25002 0.25184 0.25389 0.26368 0.28409 0.29441 0.30489 0.31387 0.31574 0.32092 0.32290 0.32979 0.33603 0.33755 0.34396 0.34570 0.34733 0.35629 0.36558 0.37318 0.39267 0.40082 0.41343 0.41816 0.42864 0.43531 0.43836 0.44608 0.45610 0.46491 0.46790 0.48531 0.48654 0.50198 0.65730 0.76124 0.96741 1.34621 RFO step: Lambda=-9.40975822D-07. 1 2 3 0.00166624 0.00000194 0.00000000 0.00000083 0.00000048 0.00000048 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 3.49375 3.43208 3.42596 3.56052 3.47068 2.77583 1.87507 2.37590 2.67669 2.63526 1.94080 2.86684 2.87161 2.08980 2.70693 2.85093 2.71607 2.64451 2.72430 2.64219 2.68102 2.69554 2.65945 2.06515 2.66144 2.06602 2.67121 2.64667 2.06150 2.65448 2.06422 2.92293 2.07664 1.90109 2.24075 2.02067 2.02089 2.00980 2.00838 1.79207 1.78880 1.94273 1.92636 1.87000 2.04094 2.37114 1.94916 2.16389 2.17009 1.93379 2.17025 2.17886 1.87842 2.41473 1.99000 2.12233 2.07848 2.08227 2.03612 2.11351 2.13350 2.05340 2.10286 2.12691 2.18128 1.95319 2.14792 2.10207 2.07269 2.10834 2.07895 2.06948 2.13472 2.09462 2.07687 2.11156 2.08279 2.09476 2.10561 2.20793 2.13845 1.93678 1.93816 1.89457 1.83447 1.94005 1.86984 1.98451 -0.96722 1.10820 -3.08154 -3.10171 0.02381 0.08712 -3.07054 0.02464 -3.10841 3.11899 -0.01406 2.25811 -0.87366 0.06427 -3.06750 -1.99485 1.15657 -2.28543 0.88051 -0.09066 3.07528 1.98003 -1.13722 -0.01683 3.11490 -3.11601 0.01572 -0.04164 3.10901 3.04565 -0.08688 3.10594 -0.01954 0.02256 -3.10293 3.12834 -0.00208 -0.00220 -3.13262 0.08477 -3.06341 -3.08131 0.05369 3.10376 -0.04428 -0.01010 3.12504 -0.11380 3.07408 3.03725 -0.05806 -3.11496 0.01204 0.01093 3.13793 -3.14099 -0.00766 -0.01070 3.12262 3.12636 -0.03308 -0.00869 3.11506 -3.08032 0.05294 0.02040 -3.12952 3.13663 0.00327 0.00994 -3.12342 -3.13076 0.01922 0.02850 -3.10471 -1.63728 0.49932 2.61103 1.49617 -2.65041 -0.53870 0.00009 -0.00008 -0.00010 -0.00023 0.00001 0.00003 0.00005 -0.00016 0.00000 -0.00001 -0.00010 -0.00001 -0.00003 0.00005 -0.00013 -0.00005 -0.00008 -0.00004 -0.00007 -0.00005 -0.00007 -0.00010 -0.00008 -0.00001 -0.00007 0.00000 -0.00013 -0.00007 0.00004 -0.00009 0.00000 0.00006 0.00004 0.00000 0.00018 -0.00009 -0.00009 -0.00004 -0.00002 -0.00001 0.00001 0.00004 0.00002 0.00004 0.00003 -0.00007 -0.00002 0.00004 -0.00002 -0.00002 0.00004 -0.00002 0.00000 0.00001 -0.00001 -0.00009 0.00008 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00007 0.00005 -0.00004 0.00002 0.00002 -0.00002 -0.00002 0.00004 -0.00002 -0.00002 0.00004 -0.00005 0.00001 0.00004 -0.00003 0.00035 -0.00032 0.00001 -0.00030 0.00005 0.00023 -0.00009 0.00009 0.00002 -0.00002 0.00000 0.00005 -0.00001 0.00002 -0.00004 -0.00005 -0.00005 -0.00002 -0.00002 0.00000 -0.00002 0.00004 0.00002 -0.00001 -0.00002 0.00003 0.00004 -0.00003 -0.00002 0.00003 0.00004 -0.00004 -0.00002 -0.00003 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00004 0.00002 -0.00003 0.00003 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00004 0.00004 -0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00006 0.00006 -0.00002 -0.00006 0.00005 0.00007 -0.00021 -0.00015 -0.00027 0.00005 0.00019 0.00000 -0.00014 -0.00009 0.00014 0.00002 -0.00009 -0.00008 -0.00001 0.00000 0.00016 -0.00006 -0.00006 0.00003 -0.00005 -0.00012 0.00010 0.00006 0.00000 0.00004 0.00000 0.00008 -0.00007 0.00002 -0.00005 0.00000 0.00006 -0.00001 -0.00002 0.00020 -0.00007 -0.00011 -0.00010 -0.00022 -0.00008 0.00000 0.00016 0.00029 -0.00004 0.00000 0.00006 0.00006 -0.00009 0.00003 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0.00051 0.00038 0.00003 -0.00004 -0.00005 0.00042 -0.00038 0.00001 0.00003 -0.00004 -0.00003 0.00002 -0.00004 0.00005 0.00003 0.00001 -0.00010 -0.00006 0.00000 0.00001 -0.00006 -0.00001 -0.00001 -0.00008 -0.00005 0.00000 -0.00003 0.00001 -0.00008 -0.00001 0.00003 -0.00005 0.00000 0.00010 0.00002 -0.00004 0.00011 -0.00004 -0.00007 -0.00021 0.00002 -0.00004 0.00000 0.00026 -0.00001 0.00002 0.00004 -0.00010 -0.00003 0.00007 -0.00004 -0.00006 0.00013 -0.00007 0.00002 -0.00004 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00002 -0.00011 0.00007 0.00001 -0.00003 0.00000 0.00003 -0.00002 -0.00002 0.00003 -0.00003 -0.00001 0.00004 -0.00005 -0.00001 0.00006 0.00001 0.00035 -0.00036 -0.00005 -0.00057 -0.00014 0.00045 0.00031 -0.00002 0.00019 0.00004 0.00001 0.00217 0.00085 0.00185 0.00054 -0.00055 -0.00136 -0.00024 -0.00105 -0.00014 0.00006 -0.00004 0.00016 -0.00015 0.00006 -0.00009 0.00015 -0.00034 -0.00010 -0.00005 0.00020 0.00039 0.00018 0.00104 0.00083 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0.00004 0.00013 -0.00021 0.00008 0.00003 -0.00011 0.00009 -0.00002 0.00005 -0.00003 0.00001 0.00004 -0.00005 -0.00001 -0.00006 0.00007 -0.00008 0.00065 -0.00057 -0.00004 -0.00046 -0.00019 0.00040 0.00017 0.00011 0.00020 -0.00021 -0.00006 0.00268 0.00150 0.00184 0.00066 -0.00169 -0.00207 -0.00085 -0.00123 -0.00048 -0.00073 -0.00003 -0.00029 -0.00055 -0.00080 0.00084 0.00096 0.00032 0.00044 0.00093 0.00105 -0.00025 0.00001 -0.00011 0.00014 0.00044 -0.00029 0.00028 -0.00046 -0.00119 -0.00001 -0.00102 0.00017 0.00019 0.00032 -0.00010 0.00003 -0.00048 0.00006 -0.00060 -0.00007 -0.00026 -0.00020 -0.00012 -0.00007 0.00103 0.00100 0.00027 0.00023 0.00100 0.00096 -0.00016 -0.00020 -0.00042 -0.00007 -0.00056 -0.00021 0.00009 0.00016 0.00003 0.00010 -0.00025 -0.00008 -0.00021 -0.00005 0.00055 0.00020 0.00060 0.00025 0.00006 -0.00010 0.00000 -0.00016 -0.00118 -0.00129 -0.00069 -0.00081 -0.00092 -0.00033 3.49384 3.43183 3.42577 3.56068 3.47035 2.77603 1.87509 2.37572 2.67657 2.63541 1.94078 2.86680 2.87156 2.08981 2.70683 2.85103 2.71601 2.64445 2.72427 2.64213 2.68089 2.69556 2.65947 2.06515 2.66144 2.06602 2.67121 2.64659 2.06154 2.65438 2.06423 2.92309 2.07665 1.90104 2.24107 2.02056 2.02071 2.00949 2.00818 1.79195 1.78880 1.94315 1.92663 1.86999 2.04098 2.37110 1.94920 2.16386 2.17009 1.93384 2.17017 2.17889 1.87839 2.41484 1.98994 2.12228 2.07856 2.08222 2.03613 2.11351 2.13349 2.05342 2.10279 2.12695 2.18141 1.95298 2.14800 2.10209 2.07257 2.10843 2.07894 2.06954 2.13469 2.09463 2.07691 2.11151 2.08278 2.09470 2.10567 2.20785 2.13910 1.93621 1.93812 1.89411 1.83428 1.94045 1.87001 1.98462 -0.96702 1.10799 -3.08160 -3.09902 0.02531 0.08897 -3.06988 0.02295 -3.11048 3.11814 -0.01529 2.25763 -0.87439 0.06423 -3.06779 -1.99539 1.15577 -2.28459 0.88147 -0.09034 3.07572 1.98096 -1.13617 -0.01708 3.11491 -3.11613 0.01585 -0.04120 3.10872 3.04593 -0.08734 3.10475 -0.01955 0.02154 -3.10276 3.12853 -0.00176 -0.00230 -3.13259 0.08429 -3.06336 -3.08192 0.05362 3.10350 -0.04448 -0.01022 3.12498 -0.11276 3.07508 3.03751 -0.05783 -3.11396 0.01299 0.01078 3.13773 -3.14141 -0.00774 -0.01126 3.12241 3.12645 -0.03292 -0.00866 3.11516 -3.08056 0.05286 0.02020 -3.12957 3.13718 0.00347 0.01054 -3.12317 -3.13069 0.01912 0.02850 -3.10487 -1.63846 0.49804 2.61034 1.49535 -2.65133 -0.53903 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000346 0.000067 0.005958 0.001667 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.582447e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 4 5 6 6 7 8 8 8 9 9 9 10 10 10 11 12 12 13 14 15 15 16 16 17 18 18 20 21 22 23 17 19 20 23 23 9 29 22 14 22 30 11 12 24 11 13 14 15 13 16 17 18 19 25 20 26 21 19 27 21 28 23 31 1.8488 1.8162 1.8129 1.8841 1.8366 1.4689 0.9922 1.2573 1.4164 1.3945 1.027 1.5171 1.5196 1.1059 1.4324 1.5086 1.4373 1.3994 1.4416 1.3982 1.4187 1.4264 1.4073 1.0928 1.4084 1.0933 1.4135 1.4006 1.0909 1.4047 1.0923 1.5467 1.0989 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 9 14 14 22 6 6 6 11 11 12 11 11 13 9 9 10 9 9 13 10 10 12 8 8 10 11 11 19 12 12 20 1 1 13 14 14 19 2 2 15 3 3 16 17 17 20 7 7 8 4 4 4 5 5 22 6 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 29 22 30 30 11 12 24 12 24 24 13 14 14 10 15 15 13 16 16 12 17 17 10 18 18 19 25 25 20 26 26 13 21 21 19 27 27 15 18 18 16 21 21 20 28 28 8 23 23 5 22 31 22 31 31 108.9244 128.3856 115.7759 115.7883 115.1531 115.0717 102.6783 102.4908 111.3104 110.3722 107.1433 116.9373 135.8564 111.6787 123.9815 124.3372 110.7981 124.3462 124.8398 107.6254 138.3541 114.0188 121.6003 119.0883 119.3051 116.6612 121.095 122.2406 117.6514 120.4848 121.8628 124.9783 111.9097 123.0666 120.4395 118.7561 120.799 119.1153 118.5727 122.3104 120.013 118.996 120.9833 119.3348 120.021 120.6424 126.5048 122.5241 110.9693 111.0486 108.551 105.1076 111.1567 107.1338 113.7043 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 29 29 29 22 22 30 30 14 14 30 30 6 6 12 12 24 24 6 6 11 11 24 24 13 13 14 14 11 11 14 14 11 11 13 13 9 9 10 10 9 9 16 16 9 9 13 13 10 10 12 12 8 8 10 10 11 11 25 25 12 12 26 26 1 1 13 13 14 14 27 27 3 3 16 16 7 7 7 8 8 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 22 9 9 9 14 14 14 14 22 22 22 22 11 11 11 11 11 11 12 12 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 19 19 19 19 21 21 21 21 23 23 23 23 23 11 12 24 10 18 10 18 7 23 7 23 10 15 10 15 10 15 13 16 13 16 13 16 9 15 9 15 12 17 12 17 8 18 8 18 19 25 19 25 10 17 10 17 20 26 20 26 1 21 1 21 19 27 19 27 2 18 2 18 3 21 3 21 20 28 20 28 2 15 2 15 17 28 17 28 4 5 31 4 5 -55.4174 63.4951 -176.5592 -177.7147 1.3643 4.9919 -175.9291 1.4118 -178.0989 178.7049 -0.8058 129.3802 -50.057 3.6822 -175.755 -114.2964 66.2665 -130.9454 50.4496 -5.1943 176.2007 113.4473 -65.1578 -0.9643 178.4705 -178.5344 0.9005 -2.3859 178.1331 174.503 -4.9779 177.9575 -1.1196 1.2923 -177.7848 179.2408 -0.1193 -0.1258 -179.4859 4.857 -175.5206 -176.5463 3.0761 177.8325 -2.537 -0.5786 179.0519 -6.5201 176.1316 174.0215 -3.3267 -178.474 0.6897 0.6265 179.7901 -179.9652 -0.4392 -0.6131 178.9129 179.1271 -1.8952 -0.498 178.4798 -176.4892 3.0334 1.1691 -179.3084 179.7159 0.1874 0.5695 -178.959 -179.3791 1.1014 1.6328 -177.8866 -93.8095 28.609 149.6013 85.7241 -151.8574 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 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 0 403.4309999999998 AuxInfo=1/0/N:16,15,21,18,20,19,12,11,17,14,13,10,9,23,22,3,2,1,4,5,8,6,7/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,23.1/rA:31ClClClClClOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;;;s6;;s9s10;s9;s10s12;s8s10;s11;s12;s1s13;s14;s2s15s18;s3s16;s17s20;s7s8;s4s5s22;s9;s15;s16;s18;s21;s6;s8;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.402564 0.000000 5.326540 10.250535 0.000000 4.349662 7.582712 8.787055 0.000000 5.236851 7.697603 10.449859 2.849895 0.000000 6.045349 5.655497 5.624259 8.736011 9.830484 0.000000 4.494502 4.955908 9.398522 3.701278 2.845593 7.475215 0.000000 2.912403 5.142142 7.326773 3.034456 3.969220 5.970067 2.310160 0.000000 5.151788 5.285997 5.288117 7.470109 8.798953 1.417872 6.585567 4.851836 0.000000 3.392989 4.514513 5.966487 5.279515 6.377109 3.516984 4.226904 2.457593 2.427309 0.000000 4.735841 3.954622 6.325854 6.543000 7.611136 2.463370 5.217220 3.735321 1.524111 1.431980 0.000000 4.034807 6.320084 3.960521 6.876559 8.331740 2.449152 6.475758 4.495589 1.523119 2.355575 2.372333 0.000000 2.743404 5.946913 4.526343 5.583697 6.916174 3.479739 5.183111 3.166474 2.431409 1.472485 2.351981 1.437409 0.000000 3.519517 4.005432 7.149919 4.382819 5.189486 4.765427 2.897079 1.427522 3.731539 1.403084 2.428288 3.739257 2.647117 0.000000 5.796637 2.692156 7.674795 7.065953 7.861991 3.112503 5.228180 4.259535 2.593987 2.468920 1.377732 3.720537 3.670072 2.843996 0.000000 4.537415 7.671768 2.695820 7.702698 9.284005 3.095957 7.654979 5.604451 2.592672 3.677624 3.721484 1.378103 2.474079 5.024904 5.036135 0.000000 1.724422 7.105141 3.996442 5.320947 6.638411 4.624725 5.405479 3.414322 3.718417 2.640966 3.718273 2.410889 1.389246 3.432972 4.995793 2.822805 0.000000 4.849510 2.683980 8.393123 5.126892 5.516737 5.131234 2.843797 2.464542 4.288036 2.436247 2.777439 4.724542 3.870858 1.418744 2.449240 6.083534 4.794739 0.000000 5.798916 1.719963 8.592586 6.423660 6.887329 4.444700 4.159269 3.722336 3.834286 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10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74381 1.22404 0.97449 1.00942 1.08775 0.92479 1.79094 1.79932 1.79890 0.22753 0.22708 0.22766 0.78058 0.88568 0.87410 0.68395 0.85359 0.88591 0.74382 1.22404 0.97450 1.00956 1.08978 0.92244 1.79877 1.78807 1.80209 0.22710 0.22790 0.22753 0.87894 0.74350 0.91334 0.84166 0.61976 0.95501 0.74382 1.22404 0.97447 1.00966 1.09009 0.92223 1.78905 1.79753 1.80233 0.22781 0.22720 0.22744 0.75622 0.86322 0.91731 0.64141 0.81561 0.95426 0.74384 1.22401 0.97420 1.01153 1.08877 0.91304 1.80279 1.80229 1.78326 0.22714 0.22711 0.22870 0.92564 0.92020 0.67832 0.94141 0.93101 0.49049 0.74384 1.22401 0.97436 1.01101 1.09327 0.90541 1.78290 1.80382 1.80153 0.22875 0.22675 0.22713 0.67394 0.94270 0.91111 0.48645 0.93823 0.89135 1.13230 0.85950 0.94546 0.89229 1.22588 1.24011 0.99541 0.45624 0.47103 0.19373 1.13245 0.85920 0.97590 0.83844 1.19410 1.18159 1.03462 0.33559 0.29811 0.31656 1.15914 0.83111 0.82055 0.74979 1.00052 1.00289 1.11437 0.19328 0.21877 0.38538 1.17434 0.81392 0.73439 0.64834 0.85066 0.85367 0.88687 0.09304 0.09496 0.18636 1.17424 0.81371 0.74424 0.47787 0.91674 0.90287 0.82279 -0.08147 0.00952 0.23318 1.17435 0.81370 0.75480 0.40715 0.89984 0.92978 0.77617 -0.05986 -0.15200 0.19996 1.17436 0.81368 0.75533 0.41305 0.92106 0.90369 0.77520 -0.12964 -0.03788 0.18540 1.17428 0.81369 0.74905 0.41693 0.90818 0.90642 0.81660 -0.06216 -0.21633 0.15465 1.17434 0.81390 0.76029 0.33427 0.91576 0.85143 0.81961 -0.18009 -0.09132 0.20018 1.17429 0.81396 0.74512 0.56702 0.90496 0.95978 0.78679 0.08132 0.19483 0.21064 1.17430 0.81394 0.74588 0.57093 0.95946 0.89926 0.78929 0.20141 0.03737 0.20562 1.17432 0.81380 0.73990 0.71503 0.83500 0.92307 0.85132 0.07374 0.02467 0.19905 1.17430 0.81395 0.74812 0.55054 0.96819 0.89132 0.78440 0.18592 -0.04500 0.20966 1.17436 0.81388 0.75038 0.64722 0.92113 0.84863 0.83025 0.01109 -0.06365 0.25291 1.17436 0.81395 0.75388 0.61303 0.84746 0.90883 0.84560 -0.04604 0.01399 0.22759 1.17432 0.81400 0.74853 0.51069 0.88758 0.93954 0.80897 -0.03907 0.18380 0.20058 1.17445 0.81414 0.78902 0.17516 0.83869 0.89242 0.78506 0.07045 -0.04374 0.13326 1.17437 0.81385 0.71053 0.99317 0.84240 0.95709 0.80822 0.18451 0.23276 0.13250 0.50631 0.23444 0.51076 0.19925 0.50979 0.20000 0.49961 0.18912 0.50742 0.21388 0.48666 0.16515 0.48560 0.18410 0.49501 0.16561 -3.3113 -1.5366 -0.6244 3.7034 -186.6158 -167.8379 -165.0885 -2.6221 -3.7446 -2.4316 -13.4351 5.3428 8.0922 -2.6221 -3.7446 -2.4316 -168.3321 67.7497 -21.5562 -37.4407 38.2417 -19.9091 -54.4031 39.5448 3.8372 -7.8753 -9708.4569 -5750.0775 -550.8153 61.3555 -90.5158 21.3924 34.1681 -65.8727 90.0720 -2632.1270 -1635.8802 -1036.3134 -3.1616 -9.5028 -44.2603 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 0 403.4309999999998 AuxInfo=1/0/N:16,15,21,18,20,19,12,11,17,14,13,10,9,23,22,3,2,1,4,5,8,6,7/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,23.1/rA:31ClClClClClOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;;;s6;;s9s10;s9;s10s12;s8s10;s11;s12;s1s13;s14;s2s15s18;s3s16;s17s20;s7s8;s4s5s22;s9;s15;s16;s18;s21;s6;s8;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.938294 0.000000 5.456816 10.509995 0.000000 4.104092 7.816071 9.481398 0.000000 5.463818 7.895237 10.721414 3.067382 0.000000 6.474317 5.715213 5.740921 9.156284 9.799423 0.000000 5.282368 4.914400 10.015644 3.539872 3.032502 7.698066 0.000000 3.129664 5.217271 7.658906 3.396581 3.987431 6.004038 2.368848 0.000000 5.335976 5.362186 5.378019 7.900112 8.861334 1.468908 6.773437 4.931306 0.000000 3.644869 4.655906 6.153813 5.574160 6.444295 3.594097 4.449055 2.491104 2.441085 0.000000 4.989901 4.070707 6.449499 6.867636 7.669845 2.520619 5.361472 3.763698 1.517066 1.432445 0.000000 4.170531 6.436075 4.083151 7.326600 8.404060 2.521625 6.772853 4.606528 1.519591 2.381480 2.368090 0.000000 2.904867 6.123600 4.688702 5.920054 7.004840 3.602792 5.539077 3.265898 2.437871 1.508647 2.366835 1.441640 0.000000 3.836934 4.114683 7.403215 4.642269 5.260217 4.809560 3.023755 1.416442 3.772454 1.437283 2.446026 3.806274 2.730165 0.000000 6.142727 2.786819 7.801024 7.373405 7.960583 3.111363 5.304049 4.291217 2.575472 2.504332 1.399415 3.726574 3.722129 2.875729 0.000000 4.658080 7.787645 2.797242 8.252536 9.401903 3.120408 8.031897 5.776982 2.580991 3.735395 3.726938 1.398185 2.517200 5.131560 5.038702 0.000000 1.848812 7.386051 4.098477 5.599999 6.821710 4.801601 5.962694 3.596003 3.730255 2.736364 3.780008 2.399202 1.418737 3.601670 5.114326 2.822538 0.000000 5.242531 2.773663 8.618055 5.334857 5.645071 5.135751 2.853331 2.450609 4.296366 2.471317 2.784684 4.766952 3.952097 1.426420 2.459507 6.154213 4.980465 0.000000 6.207716 1.816181 8.768480 6.664595 7.020941 4.436035 4.176341 3.735875 3.823081 2.839875 2.388794 4.717375 4.311377 2.453670 1.407323 6.097731 5.571933 1.400557 0.000000 4.053123 8.771436 1.812942 7.976227 9.194167 4.462246 8.264000 5.913953 3.836878 4.345384 4.732130 2.401285 2.876126 5.595383 6.113028 1.408372 2.432445 6.809936 7.004778 0.000000 2.714139 8.611028 2.780081 6.737178 7.992116 5.165929 7.353235 4.993153 4.294072 3.972774 4.767233 2.780876 2.489842 4.980125 6.158255 2.448162 1.413543 6.328663 6.797675 1.404689 0.000000 4.049326 5.509313 8.956923 2.792276 2.795734 7.266199 1.257271 1.394520 6.248153 3.818611 4.975498 5.996836 4.657228 2.530626 5.248481 7.164240 4.877221 2.979916 4.379625 7.246167 6.241261 0.000000 3.813751 7.054734 9.140381 1.884147 1.836605 8.366084 2.462578 2.425063 7.301294 4.877753 6.187842 6.772885 5.346244 3.810436 6.651798 7.765025 5.149729 4.493445 5.886993 7.567706 6.370707 1.546748 0.000000 5.917422 5.641163 5.626466 8.337275 9.578276 2.023290 7.384931 5.595003 1.105876 3.155178 2.178041 2.168438 3.137227 4.421666 2.956647 2.942155 4.333124 4.841969 4.245781 4.224525 4.791744 6.893105 7.951966 0.000000 7.123262 2.949384 8.201745 8.440616 9.016529 2.965488 6.304451 5.383819 2.830141 3.488747 2.175385 4.230171 4.532720 3.968407 1.092829 5.405711 5.950092 3.456172 2.194485 6.621409 6.863246 6.320276 7.739311 2.987081 0.000000 5.750310 8.179940 2.962593 9.299502 10.429520 2.955202 8.931999 6.740249 2.827892 4.538431 4.223259 2.168219 3.496484 5.967583 5.396321 1.093290 3.915559 6.853321 6.599606 2.191901 3.447424 8.130594 8.806098 2.975116 5.552387 0.000000 5.723282 2.903318 9.555580 5.042928 5.052818 6.198027 2.074251 2.654836 5.386629 3.454038 3.875523 5.801850 4.876650 2.173003 3.445710 7.176513 5.759424 1.090899 2.171692 7.746531 7.147386 2.626658 4.165110 5.917839 4.357366 7.912491 0.000000 2.760219 9.549209 2.912860 6.799394 8.087547 6.240443 7.839559 5.529359 5.385130 4.894677 5.801778 3.873085 3.468791 5.748321 7.181211 3.438901 2.176318 7.144397 7.733599 2.174960 1.092339 6.655978 6.532861 5.858830 7.923874 4.354803 7.880571 0.000000 6.345262 5.703728 5.857635 9.053832 9.403595 0.992242 7.428316 5.790808 2.021791 3.566237 2.689855 2.747705 3.611218 4.670603 3.259687 3.369071 4.749682 5.011995 4.419960 4.562467 5.154766 7.003207 8.080115 2.863838 3.252114 3.344869 6.024952 6.192357 0.000000 2.112961 6.123528 6.933038 3.251514 4.168015 6.092241 3.232550 1.027028 4.964908 2.634868 4.049457 4.330579 2.898458 2.079971 4.848727 5.335327 2.846048 3.353310 4.528997 5.255280 4.193198 2.060493 2.450622 5.628939 5.925576 6.367401 3.670317 4.616243 5.892859 0.000000 3.075463 7.595467 8.374431 2.415969 2.402064 8.146463 3.328041 2.578134 7.116493 4.786390 6.172241 6.392147 4.965891 3.972934 6.831593 7.243840 4.538598 4.913111 6.255576 6.895505 5.639021 2.228606 1.098913 7.826706 7.919563 8.309539 4.786311 5.694978 7.817063 2.207016 0.000000 0.1889370 0.1160285 0.0751745 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= 263 263 263 263 263 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15225 NPrTT= 74422 LenC2= 12014 LenP2D= 36289. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 3.09D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 264 264 264 264 264 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -3080.05293230965 -3079.69632874976 0.356603559896 -3080.25457381157 -0.558245061809 -3080.26795578491 -0.013381973347 -3080.43068209038 -0.162726305472 -3080.44084267248 -0.010160582099 -3080.44373182090 -0.002889148418 -3080.44412618500 -0.000394364095 -3080.44417507102 -0.000048886021 -3080.44417764186 -0.000002570846 -3080.44428007597 -0.000102434108 -3080.44428709497 -0.000007019003 -3080.44428511259 0.000001982383 -3080.44428745952 -0.000002346926 -3080.44428753732 -0.000000077804 -3080.44428753913 -0.000000001810 -3080.44428753926 -0.000000000126 -3080.44428753935 -0.000000000092 -3080.44428753931 0.000000000035 -3080.44428754 19 3.071866479933e+03 -1.246086319842e+04 3.720438992675e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 267432 IEndB= 267432 NGot= 402653184 MDV= 402484475 LenX= 402484475 LenY= 402402238 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.30274887e+00 -6.04552365e-01 -2.45642392e-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 17 17 17 17 17 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 0.034019074 -0.026886432 0.021592999 0.023841678 0.039939341 0.002314977 -0.039064958 -0.026513139 -0.001052580 -0.012154976 -0.015988571 -0.048534425 0.042211143 -0.006653651 0.021905548 -0.023854314 0.021085922 0.013118316 0.039274947 0.048859467 0.036848251 0.003969527 0.005489584 -0.001036209 0.011970232 -0.008610596 -0.011904972 -0.007083782 0.007747990 -0.000917325 -0.007075528 -0.014615428 -0.005685451 0.013728822 0.003871010 -0.005071791 -0.006215948 0.013078439 -0.007200241 0.014780647 -0.007582383 0.000332455 0.000841080 0.008183508 -0.001481568 -0.008037204 -0.000651515 -0.000247573 -0.029315065 0.001257132 -0.010559866 0.012519969 -0.009015276 0.000786179 -0.019907056 -0.018024832 0.000002364 0.016818224 0.019817608 -0.002019978 0.006991861 -0.004895840 0.002395601 -0.051674152 -0.037269140 -0.034790230 -0.026825533 0.000946833 0.028393363 0.004561846 -0.004150141 0.004653705 -0.001030159 0.001518272 -0.000615595 -0.000809527 0.000566208 -0.000006400 -0.006133909 0.000005295 -0.001899124 0.000085505 0.000587778 0.000434546 0.001312077 -0.001091726 0.003424246 0.006014130 0.000552758 0.004283301 0.006241349 0.008441525 -0.007462523 0.051674152 0.017908652 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -3080.48069712393 -3080.48070161639 -0.000004492455 -3080.48070159504 0.000000021349 -3080.48087155508 -0.000169960041 -3080.48087878814 -0.000007233064 -3080.48087352102 0.000005267118 -3080.48087977208 -0.000006251059 -3080.48087999998 -0.000000227901 -3080.48088000116 -0.000000001179 -3080.48088000155 -0.000000000384 -3080.48088000158 -0.000000000035 -3080.48088000162 -0.000000000036 -3080.48088000 12 3.070374417526e+03 -1.232011345057e+04 3.650671415640e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 267432 IEndB= 267432 NGot= 402653184 MDV= 402484475 LenX= 402484475 LenY= 402402238 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.754982 -100.732768 -100.722904 -100.722574 -100.717719 -18.796161 -18.777381 -14.075338 -10.048557 -10.039847 -10.017225 -10.004319 -10.000184 -9.995335 -9.990260 -9.981499 -9.967472 -9.962576 -9.961524 -9.954191 -9.951636 -9.940670 -9.935140 -9.234277 -9.211706 -9.201540 -9.201029 -9.196698 -7.059478 -7.047020 -7.045794 -7.037666 -7.028195 -7.027463 -7.023703 -7.023185 -7.022568 -7.013570 -7.013127 -7.012546 -7.012448 -7.008819 -7.008155 -0.993974 -0.964942 -0.904463 -0.865059 -0.840103 -0.831590 -0.826687 -0.812754 -0.778889 -0.763250 -0.749297 -0.727295 -0.718029 -0.684030 -0.666164 -0.658422 -0.608032 -0.590333 -0.576273 -0.568631 -0.547823 -0.528195 -0.497251 -0.492824 -0.476801 -0.470979 -0.459917 -0.447667 -0.443766 -0.438656 -0.435290 -0.420104 -0.418522 -0.415652 -0.400515 -0.394683 -0.391243 -0.382118 -0.373090 -0.366452 -0.362698 -0.356390 -0.349513 -0.331161 -0.325098 -0.315366 -0.313597 -0.300616 -0.297076 -0.295901 -0.287626 -0.282215 -0.279020 -0.276780 -0.271662 -0.267136 -0.256199 -0.241549 -0.238939 -0.223758 -0.115317 -0.104065 -0.090364 -0.078352 -0.068381 -0.057440 -0.041011 -0.032633 -0.026311 -0.001923 0.023436 0.044149 0.063444 0.079204 0.086079 0.089321 0.096322 0.103053 0.111381 0.114144 0.129277 0.136149 0.146311 0.154467 0.163778 0.170830 0.177197 0.188528 0.203144 0.206437 0.213325 0.226216 0.227345 0.233601 0.234700 0.244902 0.260564 0.265815 0.271773 0.280670 0.287187 0.293075 0.294063 0.296424 0.303819 0.310044 0.315675 0.321619 0.333781 0.335470 0.339786 0.341864 0.348399 0.356113 0.361539 0.364258 0.373995 0.377742 0.385202 0.388106 0.402116 0.410487 0.415757 0.423686 0.434213 0.435906 0.460783 0.465521 0.469284 0.484747 0.499014 0.515471 0.519268 0.524933 0.530724 0.547979 0.552829 0.563638 0.572314 0.575157 0.578661 0.599657 0.602198 0.604994 0.620499 0.631838 0.645678 0.648877 0.656666 0.666116 0.674189 0.679004 0.684476 0.685996 0.703829 0.711664 0.721503 0.726306 0.744105 0.751545 0.758721 0.768520 0.776044 0.783291 0.813634 0.824467 0.841458 0.850137 0.867261 0.882740 0.909450 0.919048 0.940662 0.944449 0.953336 0.960709 0.974992 0.986068 1.005111 1.007213 1.021505 1.041672 1.058786 1.077273 1.108110 1.139775 1.150562 1.151859 1.175930 1.195825 1.218768 1.252422 1.275190 1.310883 1.354486 1.372781 1.442291 1.454487 1.631326 1.687599 5.828503 5.848045 5.853339 5.862388 5.872234 5.876783 5.877644 5.879774 5.881670 5.882806 5.893855 5.896749 5.900722 5.903534 5.963217 8.600882 8.704571 8.784434 8.834305 8.867651 22.215259 22.375450 22.403022 22.478384 22.519312 22.529701 22.552003 22.591601 22.628178 22.650202 22.663708 22.680372 22.713941 22.754046 22.773076 31.483259 41.462667 41.517030 217.474652 217.583277 217.685763 217.742266 217.785846 137.016695 137.016855 137.016981 137.017048 137.016843 29.118364 29.116769 22.043651 15.957629 15.957856 15.955993 15.956000 15.956277 15.957347 15.955512 15.954147 15.953766 15.953605 15.951932 15.952953 15.951800 15.952890 15.952497 21.397850 21.398223 21.398378 21.398567 21.398188 20.479608 20.495261 20.497970 20.478922 20.478426 20.479093 20.497718 20.497956 20.478974 20.497721 20.497802 20.499074 20.498666 20.497504 20.497936 2.467498 2.497072 2.081832 1.797670 1.948085 2.271021 2.558422 2.225667 2.390460 3.122800 2.107112 1.986324 1.919142 2.080656 1.724640 2.025068 1.942149 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74384 1.22400 0.97509 1.00920 1.08971 0.94128 1.79036 1.79411 1.80295 0.22783 0.22789 0.22766 0.76921 0.81343 0.92208 0.71028 0.80975 0.97887 0.74384 1.22401 0.97484 1.00984 1.09163 0.92599 1.79819 1.78693 1.80227 0.22749 0.22848 0.22779 0.86714 0.72267 0.91234 0.86240 0.65175 0.97118 0.74384 1.22400 0.97484 1.00990 1.09262 0.92526 1.78699 1.79802 1.80231 0.22841 0.22749 0.22773 0.72426 0.86531 0.91341 0.65209 0.85631 0.96744 0.74386 1.22398 0.97462 1.01167 1.09174 0.91960 1.80241 1.80015 1.78403 0.22747 0.22783 0.22917 0.91780 0.88673 0.68093 0.94606 0.92059 0.57438 0.74386 1.22398 0.97470 1.01116 1.09540 0.91361 1.78775 1.80354 1.79545 0.22860 0.22708 0.22795 0.73162 0.93553 0.82990 0.64221 0.95395 0.79338 1.13239 0.85942 0.95128 0.90789 1.21766 1.22328 0.98567 0.46882 0.47325 0.20436 1.13254 0.85913 0.97896 0.85924 1.18882 1.16652 1.01666 0.32635 0.30075 0.36802 1.15913 0.83107 0.82380 0.74912 0.98184 1.00421 1.13987 0.09689 0.17204 0.46683 1.17436 0.81390 0.73323 0.65219 0.86851 0.84424 0.86969 0.10732 0.09023 0.18223 1.17429 0.81377 0.74010 0.51655 0.89804 0.88745 0.82619 -0.08036 -0.00961 0.23152 1.17436 0.81373 0.75213 0.43312 0.89767 0.92443 0.77582 -0.06168 -0.14625 0.21887 1.17438 0.81371 0.75411 0.44268 0.91542 0.90056 0.77236 -0.14691 -0.02801 0.22266 1.17435 0.81376 0.74802 0.46243 0.90138 0.89723 0.79967 -0.10306 -0.28599 0.20910 1.17437 0.81392 0.76089 0.34091 0.89959 0.85866 0.81223 -0.15044 -0.08314 0.19165 1.17431 0.81397 0.74609 0.57337 0.90776 0.95079 0.78154 0.08467 0.19058 0.21468 1.17432 0.81396 0.74789 0.57764 0.95628 0.90689 0.77229 0.19199 0.03340 0.20442 1.17450 0.81379 0.73845 0.76345 0.79334 0.87473 0.85525 0.06399 -0.06495 0.26153 1.17430 0.81396 0.74832 0.56916 0.98290 0.87962 0.77814 0.17842 -0.06116 0.21579 1.17449 0.81387 0.74524 0.70551 0.90794 0.81460 0.81380 -0.01309 -0.06505 0.24760 1.17448 0.81396 0.74854 0.66187 0.80873 0.90720 0.82404 -0.05169 -0.02187 0.24679 1.17435 0.81402 0.75208 0.52024 0.88167 0.95664 0.78829 -0.05723 0.18140 0.21145 1.17451 0.81418 0.78805 0.20132 0.84002 0.88846 0.76130 0.05984 -0.05319 0.16341 1.17459 0.81383 0.71686 0.99130 0.83788 0.91672 0.74995 0.21736 0.18771 0.14157 0.50858 0.22557 0.50863 0.19886 0.50758 0.19648 0.49765 0.16776 0.50613 0.20860 0.48530 0.16847 0.48422 0.21828 0.50647 0.16798 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 Cl Cl Cl Cl Cl 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 -0.057539 -0.028750 -0.020237 0.036988 0.080320 -0.424016 -0.196985 -0.424805 -0.335893 0.002048 0.217805 0.179034 0.383127 0.381351 -0.437775 -0.379080 -0.274063 -0.279455 -0.144909 -0.112043 -0.222884 0.362099 -0.747780 0.265857 0.292511 0.295938 0.334590 0.285265 0.346230 0.297502 0.325550 0.00000 -1.90954773e+00 -5.67334909e-01 3.10829034e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.8536 -1.4420 0.7900 5.1245 -194.5874 -170.6164 -164.9122 -2.8256 0.8654 -2.0276 -17.8821 6.0890 11.7931 -2.8256 0.8654 -2.0276 -215.5415 77.0481 3.6861 -51.9474 44.3523 -5.1677 -48.2340 45.9419 7.5555 -5.8129 -10693.1828 -6110.4647 -507.0929 17.1044 -88.6014 22.5762 97.3450 -117.2641 138.1328 -2830.0429 -1725.7648 -1088.7348 14.9926 -18.8279 -58.0796 0 -3080.48088 4.28E-9 8.372E-5 -13.2948821,4.5269903,8.7678918,-2.1007917,0.64338,-1.5074356 C01 [X(C15H8Cl5N1O2)] -1.9095477 -0.5673349 0.310829 @ 0.000060615 -0.000074415 0.000001726 -0.000041804 -0.000067110 -0.000011409 0.000089119 0.000044187 -0.000008481 -0.000051229 0.000170636 0.000168988 0.000014319 -0.000073272 -0.000022737 -0.000003087 0.000014954 0.000013445 -0.000218773 -0.000009319 -0.000048261 -0.000002166 -0.000070548 -0.000016638 0.000097881 -0.000126569 -0.000211646 -0.000055319 0.000114509 0.000020481 0.000040131 -0.000045954 0.000153620 -0.000012093 -0.000004673 0.000042438 0.000020657 -0.000022470 0.000109903 -0.000035814 0.000045339 -0.000227697 0.000070472 0.000002343 -0.000003488 0.000025790 -0.000067828 0.000020403 -0.000219218 0.000138407 -0.000013342 -0.000099329 0.000006034 0.000053709 -0.000051900 -0.000040456 0.000028713 0.000054555 0.000018570 -0.000009680 0.000022031 -0.000000563 -0.000039309 0.000371833 0.000121952 -0.000090274 -0.000132434 -0.000106025 0.000030669 -0.000075680 0.000038902 -0.000016030 -0.000001691 -0.000008932 0.000009930 0.000003153 -0.000005815 0.000002067 0.000038771 0.000000961 0.000010912 0.000018131 -0.000002941 0.000007621 0.000013588 -0.000009731 0.000046859 0.000052365 0.000086133 -0.000012697 0.000007125 -0.000066304 0.000010204 403.4309999999998 AuxInfo=1/0/N:16,15,21,18,20,19,12,11,17,14,13,10,9,23,22,3,2,1,4,5,8,6,7/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,23.1/rA:31ClClClClClOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;;;s6;;s9s10;s9;s10s12;s8s10;s11;s12;s1s13;s14;s2s15s18;s3s16;s17s20;s7s8;s4s5s22;s9;s15;s16;s18;s21;s6;s8;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000286451 EM64L-G09RevD.01 27-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C15H8Cl5NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 403.4309999999998 0 1 AuxInfo=1/0/N:16,15,21,18,20,19,12,11,17,14,13,10,9,23,22,3,2,1,4,5,8,6,7/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,23.1/rA:31ClClClClClOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;;;s6;;s9s10;s9;s10s12;s8s10;s11;s12;s1s13;s14;s2s15s18;s3s16;s17s20;s7s8;s4s5s22;s9;s15;s16;s18;s21;s6;s8;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7014.inp" -scrdir="/scratch/" chk=000286451-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 000286451 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 35 35 35 35 35 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 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 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 3 3 3 3 3 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 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| 0.000326 0.000084 0.077358 0.018538 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.145316e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2518.5866798547 286 644 286 103 103 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 403.4309999999998 AuxInfo=1/0/N:16,15,21,18,20,19,12,11,17,14,13,10,9,23,22,3,2,1,4,5,8,6,7/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,23.1/rA:31ClClClClClOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;;;s6;;s9s10;s9;s10s12;s8s10;s11;s12;s1s13;s14;s2s15s18;s3s16;s17s20;s7s8;s4s5s22;s9;s15;s16;s18;s21;s6;s8;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.938294 0.000000 5.456816 10.509995 0.000000 4.104093 7.816072 9.481398 0.000000 5.463817 7.895237 10.721414 3.067381 0.000000 6.474317 5.715212 5.740921 9.156284 9.799423 0.000000 5.282368 4.914401 10.015645 3.539873 3.032502 7.698066 0.000000 3.129664 5.217271 7.658906 3.396581 3.987430 6.004038 2.368849 0.000000 5.335976 5.362185 5.378019 7.900112 8.861334 1.468908 6.773438 4.931306 0.000000 3.644869 4.655906 6.153813 5.574160 6.444295 3.594097 4.449055 2.491105 2.441085 0.000000 4.989901 4.070707 6.449499 6.867637 7.669844 2.520619 5.361472 3.763698 1.517066 1.432445 0.000000 4.170531 6.436075 4.083150 7.326600 8.404060 2.521625 6.772854 4.606529 1.519591 2.381480 2.368090 0.000000 2.904867 6.123600 4.688701 5.920055 7.004840 3.602792 5.539078 3.265898 2.437870 1.508647 2.366835 1.441640 0.000000 3.836934 4.114683 7.403215 4.642269 5.260217 4.809560 3.023755 1.416442 3.772454 1.437284 2.446026 3.806275 2.730166 0.000000 6.142727 2.786819 7.801023 7.373406 7.960583 3.111363 5.304049 4.291217 2.575471 2.504332 1.399414 3.726574 3.722129 2.875729 0.000000 4.658080 7.787645 2.797242 8.252537 9.401903 3.120408 8.031898 5.776982 2.580991 3.735395 3.726938 1.398184 2.517200 5.131560 5.038702 0.000000 1.848812 7.386050 4.098477 5.599999 6.821709 4.801601 5.962693 3.596003 3.730255 2.736363 3.780008 2.399202 1.418737 3.601669 5.114325 2.822539 0.000000 5.242530 2.773664 8.618055 5.334857 5.645070 5.135751 2.853331 2.450609 4.296366 2.471317 2.784684 4.766952 3.952097 1.426419 2.459508 6.154213 4.980464 0.000000 6.207716 1.816181 8.768480 6.664596 7.020942 4.436034 4.176341 3.735876 3.823081 2.839876 2.388793 4.717375 4.311377 2.453670 1.407322 6.097731 5.571933 1.400558 0.000000 4.053123 8.771436 1.812942 7.976228 9.194167 4.462247 8.264001 5.913953 3.836878 4.345383 4.732130 2.401285 2.876126 5.595383 6.113028 1.408372 2.432445 6.809936 7.004778 0.000000 2.714139 8.611029 2.780081 6.737179 7.992116 5.165930 7.353236 4.993154 4.294072 3.972774 4.767234 2.780877 2.489843 4.980126 6.158256 2.448163 1.413544 6.328664 6.797676 1.404689 0.000000 4.049325 5.509314 8.956923 2.792276 2.795733 7.266199 1.257271 1.394519 6.248153 3.818612 4.975498 5.996836 4.657228 2.530626 5.248481 7.164240 4.877220 2.979916 4.379626 7.246167 6.241261 0.000000 3.813751 7.054735 9.140381 1.884147 1.836605 8.366085 2.462578 2.425063 7.301294 4.877754 6.187842 6.772886 5.346245 3.810437 6.651798 7.765026 5.149729 4.493445 5.886994 7.567706 6.370708 1.546748 0.000000 5.917422 5.641163 5.626466 8.337275 9.578277 2.023290 7.384931 5.595004 1.105876 3.155178 2.178041 2.168439 3.137226 4.421666 2.956646 2.942155 4.333124 4.841969 4.245781 4.224525 4.791744 6.893105 7.951966 0.000000 7.123262 2.949384 8.201745 8.440617 9.016529 2.965487 6.304452 5.383820 2.830141 3.488747 2.175385 4.230171 4.532720 3.968408 1.092830 5.405711 5.950092 3.456173 2.194485 6.621410 6.863247 6.320277 7.739312 2.987081 0.000000 5.750310 8.179940 2.962593 9.299503 10.429520 2.955202 8.932000 6.740249 2.827892 4.538431 4.223259 2.168219 3.496484 5.967583 5.396321 1.093290 3.915559 6.853321 6.599606 2.191901 3.447425 8.130594 8.806098 2.975115 5.552387 0.000000 5.723282 2.903319 9.555580 5.042929 5.052818 6.198027 2.074251 2.654836 5.386629 3.454038 3.875523 5.801850 4.876650 2.173003 3.445710 7.176513 5.759423 1.090899 2.171692 7.746531 7.147386 2.626658 4.165110 5.917840 4.357366 7.912491 0.000000 2.760219 9.549209 2.912860 6.799394 8.087546 6.240444 7.839559 5.529358 5.385130 4.894677 5.801777 3.873085 3.468790 5.748321 7.181210 3.438901 2.176318 7.144396 7.733599 2.174960 1.092338 6.655977 6.532861 5.858830 7.923874 4.354803 7.880571 0.000000 6.345262 5.703728 5.857635 9.053833 9.403594 0.992243 7.428317 5.790808 2.021792 3.566237 2.689855 2.747706 3.611218 4.670603 3.259687 3.369071 4.749681 5.011995 4.419960 4.562467 5.154767 7.003206 8.080115 2.863838 3.252114 3.344869 6.024952 6.192357 0.000000 2.112961 6.123529 6.933038 3.251514 4.168015 6.092241 3.232550 1.027028 4.964907 2.634868 4.049457 4.330579 2.898458 2.079971 4.848727 5.335327 2.846048 3.353310 4.528998 5.255280 4.193198 2.060493 2.450623 5.628939 5.925576 6.367401 3.670317 4.616242 5.892859 0.000000 3.075462 7.595467 8.374430 2.415969 2.402064 8.146462 3.328041 2.578133 7.116492 4.786390 6.172241 6.392147 4.965891 3.972933 6.831593 7.243841 4.538598 4.913110 6.255576 6.895505 5.639020 2.228606 1.098913 7.826706 7.919564 8.309538 4.786311 5.694978 7.817063 2.207016 0.000000 C15H8Cl5NO2 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 0 403.4309999999998 AuxInfo=1/0/N:16,15,21,18,20,19,12,11,17,14,13,10,9,23,22,3,2,1,4,5,8,6,7/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,23.1/rA:31ClClClClClOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;;;s6;;s9s10;s9;s10s12;s8s10;s11;s12;s1s13;s14;s2s15s18;s3s16;s17s20;s7s8;s4s5s22;s9;s15;s16;s18;s21;s6;s8;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1889369 0.1160285 0.0751745 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= 15225 NPrTT= 74422 LenC2= 12014 LenP2D= 36289. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 3.09D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 263 264 264 264 264 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -3080.10730728252 -3078.95104017425 1.156267108271 -3079.96737008598 -1.016329911726 -3080.42822252672 -0.460852440747 -3080.43460725877 -0.006384732042 -3080.47782898388 -0.043221725118 -3080.47977850198 -0.001949518092 -3080.48057329991 -0.000794797933 -3080.48066682073 -0.000093520819 -3080.48069934309 -0.000032522361 -3080.48070645427 -0.000007111180 -3080.48087251261 -0.000166058339 -3080.48087269465 -0.000000182043 -3080.48087257628 0.000000118371 -3080.48087329564 -0.000000719356 -3080.48087333419 -0.000000038557 -3080.48087333595 -0.000000001755 -3080.48087333622 -0.000000000270 -3080.48087333627 -0.000000000048 -3080.48087333625 0.000000000013 -3080.48087334 20 3.070374409045e+03 -1.232011335638e+04 3.650671394145e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=854290061. IVT= 267892 IEndB= 267892 NGot= 939524096 MDV= 97053844 LenX= 97053844 LenY= 96971607 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523496 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=854031820. 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.96D-14 1.04D-09 XBig12= 8.81D+02 2.19D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.96D-14 1.04D-09 XBig12= 2.13D+02 2.54D+00. 93 vectors produced by pass 2 Test12= 1.96D-14 1.04D-09 XBig12= 1.19D+00 1.48D-01. 93 vectors produced by pass 3 Test12= 1.96D-14 1.04D-09 XBig12= 2.21D-03 4.11D-03. 90 vectors produced by pass 4 Test12= 1.96D-14 1.04D-09 XBig12= 8.79D-07 1.25D-04. 33 vectors produced by pass 5 Test12= 1.96D-14 1.04D-09 XBig12= 1.52D-10 1.29D-06. 3 vectors produced by pass 6 Test12= 1.96D-14 1.04D-09 XBig12= 3.57D-14 3.62D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 498 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 250.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 343.414 -28.811 293.742 5.229 -0.203 113.924 644.956 -59.511 567.240 17.465 -2.382 197.304 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3429.300S 2018-03-27T17:21:48.000+02:00 -100.75498 -100.73277 -100.72290 -100.72257 -100.71772 -18.79616 -18.77738 -14.07533 -10.04856 -10.03985 -10.01722 -10.00432 -10.00019 -9.99534 -9.99026 -9.98150 -9.96748 -9.96258 -9.96153 -9.95419 -9.95164 -9.94067 -9.93514 -9.23428 -9.21171 -9.20153 -9.20103 -9.19670 -7.05948 -7.04702 -7.04579 -7.03767 -7.02819 -7.02746 -7.02371 -7.02319 -7.02257 -7.01356 -7.01313 -7.01254 -7.01245 -7.00882 -7.00815 -0.99398 -0.96494 -0.90446 -0.86506 -0.84010 -0.83159 -0.82669 -0.81275 -0.77889 -0.76325 -0.74930 -0.72730 -0.71803 -0.68403 -0.66616 -0.65842 -0.60803 -0.59033 -0.57627 -0.56863 -0.54782 -0.52819 -0.49725 -0.49282 -0.47680 -0.47098 -0.45992 -0.44767 -0.44377 -0.43866 -0.43529 -0.42010 -0.41852 -0.41565 -0.40052 -0.39468 -0.39124 -0.38212 -0.37309 -0.36645 -0.36270 -0.35639 -0.34951 -0.33116 -0.32510 -0.31537 -0.31360 -0.30061 -0.29708 -0.29590 -0.28763 -0.28222 -0.27902 -0.27678 -0.27166 -0.26714 -0.25620 -0.24155 -0.23894 -0.22376 -0.11532 -0.10407 -0.09036 -0.07835 -0.06838 -0.05744 -0.04101 -0.03263 -0.02631 -0.00193 0.02344 0.04415 0.06344 0.07920 0.08608 0.08931 0.09632 0.10304 0.11138 0.11414 0.12928 0.13615 0.14630 0.15446 0.16378 0.17083 0.17720 0.18853 0.20315 0.20641 0.21330 0.22621 0.22733 0.23360 0.23470 0.24491 0.26057 0.26582 0.27177 0.28064 0.28718 0.29306 0.29407 0.29641 0.30382 0.31004 0.31567 0.32161 0.33377 0.33546 0.33978 0.34186 0.34838 0.35609 0.36152 0.36425 0.37399 0.37774 0.38519 0.38810 0.40211 0.41048 0.41576 0.42367 0.43420 0.43591 0.46076 0.46551 0.46928 0.48474 0.49900 0.51547 0.51927 0.52492 0.53073 0.54798 0.55284 0.56363 0.57232 0.57516 0.57866 0.59965 0.60220 0.60499 0.62050 0.63184 0.64568 0.64887 0.65666 0.66611 0.67419 0.67901 0.68448 0.68600 0.70382 0.71166 0.72151 0.72632 0.74409 0.75154 0.75872 0.76852 0.77604 0.78330 0.81363 0.82447 0.84146 0.85014 0.86725 0.88273 0.90946 0.91904 0.94067 0.94445 0.95334 0.96072 0.97499 0.98606 1.00510 1.00722 1.02149 1.04168 1.05879 1.07725 1.10809 1.13976 1.15056 1.15185 1.17590 1.19583 1.21875 1.25243 1.27518 1.31088 1.35448 1.37278 1.44229 1.45449 1.63133 1.68759 5.82851 5.84804 5.85335 5.86238 5.87224 5.87680 5.87765 5.87977 5.88168 5.88281 5.89385 5.89674 5.90072 5.90354 5.96324 8.60089 8.70458 8.78443 8.83430 8.86765 22.21526 22.37545 22.40302 22.47838 22.51931 22.52970 22.55200 22.59160 22.62818 22.65020 22.66371 22.68037 22.71394 22.75404 22.77307 31.48326 41.46267 41.51703 217.47466 217.58328 217.68576 217.74227 217.78585 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 Cl Cl Cl Cl Cl 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 -0.057534 -0.028741 -0.020245 0.036993 0.080345 -0.424022 -0.196969 -0.424770 -0.335884 0.001932 0.217773 0.179048 0.383210 0.381316 -0.437759 -0.379094 -0.274147 -0.279411 -0.144874 -0.112022 -0.222866 0.362111 -0.747824 0.265860 0.292511 0.295951 0.334572 0.285267 0.346233 0.297486 0.325553 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl Cl Cl Cl Cl O O N C C C C C C C C C C C C C C C -0.057534 -0.028741 -0.020245 0.036993 0.080345 -0.077789 -0.196969 -0.127284 -0.070023 0.001932 0.217773 0.179048 0.383210 0.381316 -0.145248 -0.083143 -0.274147 0.055161 -0.144874 -0.112022 0.062401 0.362111 -0.422272 0.00000 1.91159981e+00 -5.50350341e-01 -3.27347896e-01 3.43413899e+02 -2.88109530e+01 2.93741518e+02 5.22922426e+00 -2.03099946e-01 1.13924417e+02 -5.1462 0.0018 0.0023 0.0028 3.0535 5.0325 13.9006 21.7390 31.2031 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.8856 21.5643 31.1959 39.6621 58.4749 73.9519 108.3529 121.2856 122.3781 151.2967 165.5991 171.7132 193.7722 205.3089 216.4241 237.3800 245.8144 266.1503 276.6710 303.1145 317.5311 350.2930 373.5351 380.7481 400.1038 409.5728 431.0008 517.8222 519.5200 550.4173 565.3163 568.7149 572.0701 591.0068 597.2517 645.8691 670.1427 710.6149 727.1300 742.7811 745.2393 753.7470 772.0511 790.0928 836.5149 866.2001 882.1701 892.6620 907.2034 928.4317 935.2325 961.1340 988.9581 1040.5109 1086.9974 1105.4341 1133.3938 1152.5860 1189.2196 1191.2274 1199.4464 1212.3423 1217.1073 1251.6430 1262.5553 1303.9591 1340.2799 1354.1783 1364.6584 1393.6909 1419.7379 1435.6964 1450.8671 1530.7849 1549.3706 1583.0460 1604.2539 1607.3436 1647.7366 3022.5160 3102.1220 3172.2801 3174.9811 3185.0992 3187.5063 3421.2941 3544.2796 19.9868 21.7372 12.6825 18.1765 18.6149 8.0278 7.4381 17.6419 8.6950 12.9317 8.5708 7.3611 9.8973 8.3058 9.4749 9.0293 6.8832 9.6714 7.5210 10.7392 13.5297 5.1425 1.3554 7.8506 9.3670 8.2618 5.0080 6.6627 6.2888 5.7128 5.7238 6.6037 4.4758 5.2402 7.4846 6.0004 3.7345 1.7924 3.5131 7.4482 5.3305 9.1504 6.3009 7.3614 4.6562 1.4165 1.4414 2.6615 2.2431 4.7473 1.4882 7.1245 6.6283 4.9211 2.4420 1.5765 2.9090 2.1743 1.1631 1.2811 1.9346 1.6842 1.8705 1.4877 1.8486 3.3177 5.2787 1.2117 4.5135 3.5848 4.0059 5.9128 3.8676 2.4295 6.8587 5.1799 8.0423 7.0653 4.0514 1.0828 1.0887 1.0937 1.0939 1.0934 1.0931 1.0774 1.0663 0.0023 0.0060 0.0073 0.0168 0.0375 0.0259 0.0515 0.1529 0.0767 0.1744 0.1385 0.1279 0.2190 0.2063 0.2615 0.2998 0.2450 0.4036 0.3392 0.5813 0.8037 0.3718 0.1114 0.6705 0.8835 0.8166 0.5481 1.0526 1.0001 1.0197 1.0777 1.2584 0.8630 1.0784 1.5730 1.4748 0.9881 0.5333 1.0944 2.4212 1.7443 3.0630 2.2128 2.7075 1.9197 0.6262 0.6609 1.2495 1.0877 2.4110 0.7669 3.8777 3.8195 3.1391 1.7000 1.1350 2.2017 1.7018 0.9692 1.0711 1.6398 1.4585 1.6326 1.3732 1.7361 3.3236 5.5868 1.3092 4.9523 4.1025 4.7573 7.1807 4.7967 3.3542 9.7007 7.6482 12.1949 10.7547 6.4808 5.8282 6.1729 6.4847 6.4967 6.5356 6.5432 7.4300 7.8922 0.0267 0.7628 0.6454 0.7308 0.9485 3.7728 0.4623 0.0852 0.2938 1.4916 0.6704 0.1643 0.8035 1.1052 1.8433 0.7406 0.5816 1.3701 0.7312 1.0797 7.8000 5.0444 99.1576 28.2323 13.3954 10.7257 9.3034 11.3899 10.0995 5.0323 6.4268 25.6578 0.2816 24.5815 9.0174 26.0139 12.6792 22.0718 77.9886 17.2348 16.5253 126.3529 11.2954 16.4618 38.7290 23.0598 7.3348 55.8814 47.2812 4.6901 24.2800 22.2290 19.1706 37.6043 27.8008 23.7393 20.2571 99.2587 7.5809 11.3214 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