Gaussian 09 GINC-KIMIK2068 CBGUSER 000286557 EM64L-G09RevD.01 24-Apr-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 355.08819999999974 0 1 AuxInfo=1/0/N:17,18,15,16,21,22,19,20,13,12,24,23,10,9,14,11,2,1,8,7,5,4,6,3/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,21.1,22.1,23.1/rA:32ClClOO1O1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s3s6;s3;s7;s8s9;s4s9;s11;;s5s10s13;s12;s12;s13;s13;s15;s16;s17;s18;s1s19s20;s2s21s22;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19246.inp" -scrdir="/scratch/" chk=000286557.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 000286557 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 35 16 16 16 16 14 14 12 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 2 2 0 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 3 4 5 6 7 8 9 9 10 11 12 12 13 13 13 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 7 8 11 14 7 9 10 10 11 14 12 15 16 14 17 18 19 25 20 26 21 27 22 28 23 29 23 30 24 31 24 32 1.7229 1.7211 1.4658 1.3661 1.2054 1.2062 1.1924 1.3588 1.33 1.4542 1.4893 1.5136 1.4929 1.4027 1.4029 1.4838 1.4033 1.4083 1.3962 1.0915 1.3971 1.0938 1.3965 1.0934 1.3946 1.0952 1.3983 1.0908 1.3972 1.0911 1.3979 1.0911 1.3983 1.0915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 6 3 7 7 10 8 8 9 4 4 9 11 11 15 14 14 17 5 5 10 12 12 19 12 12 20 13 13 21 13 13 22 15 15 23 16 16 23 17 17 24 18 18 24 1 1 19 2 2 21 3 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 8 6 9 9 10 10 11 11 9 14 14 9 12 12 15 16 16 17 18 18 10 13 13 19 25 25 20 26 26 21 27 27 22 28 28 23 29 29 23 30 30 24 31 31 24 32 32 19 20 20 21 22 22 108.0525 114.8457 106.5567 138.4836 109.0133 106.7203 125.3573 127.7051 109.631 124.7004 125.5348 121.7579 123.739 114.5029 120.3286 118.9976 120.633 122.6974 117.2329 120.0615 118.8769 124.2681 116.8159 119.9141 120.2247 119.8608 119.8558 120.0121 120.1314 120.06 120.7895 119.1446 120.313 119.5125 120.1745 118.6665 120.7051 120.6284 118.6977 120.564 120.7366 118.8856 120.5385 120.5755 118.5966 120.6927 120.7101 118.8343 118.9497 122.215 118.9518 118.9769 122.0713 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 7 3 3 6 6 3 3 7 7 11 11 7 7 10 10 8 8 9 9 4 4 9 9 11 11 16 16 11 11 15 15 17 17 18 18 14 14 18 18 14 14 17 17 12 12 25 25 12 12 26 26 13 13 27 27 13 13 28 28 15 15 29 29 16 16 30 30 17 17 31 31 18 18 32 32 3 3 3 7 7 7 7 8 8 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 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 7 7 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 6 9 10 10 11 10 11 9 14 8 14 8 14 4 12 4 12 5 13 5 13 15 16 15 16 19 25 19 25 20 26 20 26 5 10 5 10 21 27 21 27 22 28 22 28 23 29 23 29 23 30 23 30 24 31 24 31 24 32 24 32 1 20 1 20 1 19 1 19 2 22 2 22 2 21 2 21 178.5302 1.6828 -1.3593 -1.311 -176.2906 -176.9931 8.0273 0.549 176.5362 0.5379 -175.4079 175.3623 -0.5835 30.4951 -149.6784 -143.4241 36.4025 -107.6329 74.543 67.7213 -110.1028 -125.0209 52.6705 55.1565 -127.1521 178.4699 -1.3277 0.8166 -178.981 -179.1993 1.1255 -1.5151 178.8097 153.0559 -29.2497 -25.8992 151.7952 -179.6925 -0.5864 -0.766 178.3402 -179.7133 0.1959 1.3027 -178.7881 0.3785 -179.682 -179.8232 0.1164 0.9912 -179.4807 -179.334 0.1942 -0.157 179.6263 -179.2779 0.5055 -0.8901 179.3546 179.2013 -0.554 178.7392 -0.9046 -1.2004 179.1558 -179.4267 0.2167 1.046 -179.3106 -179.4627 0.5724 0.754 -179.2109 179.9878 -0.0473 -0.257 179.7079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 192 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= 14196 NPrTT= 72916 LenC2= 12173 LenP2D= 38976. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 5.86D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00165 0.00424 0.00959 0.01038 0.01657 0.01680 0.01772 0.01816 0.02031 0.02055 0.02059 0.02086 0.02102 0.02105 0.02110 0.02114 0.02121 0.02122 0.02125 0.02130 0.02133 0.02142 0.02154 0.02323 0.02341 0.02933 0.03516 0.04297 0.04584 0.05441 0.15517 0.15958 0.15970 0.15988 0.16009 0.16022 0.16030 0.16085 0.16788 0.19719 0.22009 0.22030 0.23022 0.23176 0.23839 0.24076 0.24190 0.24908 0.24999 0.25010 0.25239 0.25522 0.25822 0.26316 0.28626 0.28896 0.29869 0.31978 0.33020 0.33417 0.33701 0.34229 0.34429 0.34476 0.34601 0.34672 0.34688 0.34708 0.34758 0.35634 0.39847 0.40998 0.41503 0.41861 0.42065 0.42340 0.44678 0.45259 0.45540 0.45954 0.46021 0.46150 0.46478 0.48216 0.50685 0.52594 0.58613 0.90350 0.98187 1.01201 RFO step: Lambda=-2.82730549D-07. 1 2 3 0.00168821 0.00000186 0.00000000 0.00000060 0.00000034 0.00000034 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 3.42838 3.43125 3.24662 2.58028 2.38371 2.40340 2.37142 2.53998 2.55308 2.73496 2.87698 2.83497 2.80066 2.68478 2.68849 2.81202 2.68860 2.69087 2.66052 2.06892 2.65603 2.06856 2.66330 2.06462 2.65551 2.06843 2.66506 2.06574 2.66937 2.06618 2.66324 2.06614 2.66863 2.06618 1.81809 2.07472 1.77854 2.42949 1.93030 1.93150 2.13667 2.19679 1.96633 2.16084 2.14448 2.04408 2.16317 2.07562 2.13111 2.06577 2.08622 2.15855 2.04402 2.08033 2.03158 2.13100 2.12055 2.10271 2.10389 2.07637 2.10429 2.07274 2.10615 2.10210 2.10352 2.07757 2.10991 2.06722 2.10605 2.07123 2.11102 2.10093 2.06990 2.11220 2.10109 2.07511 2.10669 2.10139 2.06906 2.11212 2.10201 2.07503 2.07616 2.13199 2.07716 2.07617 2.12986 -3.12253 -0.00660 0.00648 0.00416 -2.94438 3.11135 0.16281 -0.00445 -2.98718 -0.00060 2.98385 2.93979 -0.35895 2.05276 -1.06321 -0.86547 2.30175 2.58559 -0.54436 -0.38131 2.77193 2.99163 -0.13525 -0.17745 2.97885 -3.12671 -0.00785 0.00001 3.11886 3.13135 -0.00710 0.00408 -3.13437 2.99430 -0.15961 -0.12163 3.00765 -3.11940 0.02418 -0.00398 3.13960 3.12258 -0.01506 0.00545 -3.13218 -0.00514 3.13587 -3.12435 0.01666 -0.00286 3.13966 3.13553 -0.00513 0.00014 3.13917 3.13978 -0.00438 -0.00300 3.13910 3.13455 -0.00654 -3.13853 0.00646 0.00364 -3.13455 -3.14066 -0.00247 0.00000 3.13819 3.14087 0.00240 0.00183 -3.13664 -3.13945 -0.00098 0.00164 3.14012 -0.00007 -0.00003 -0.00005 -0.00008 0.00005 -0.00001 0.00009 0.00008 0.00005 -0.00009 -0.00013 -0.00001 -0.00001 0.00000 0.00000 -0.00004 -0.00002 -0.00006 0.00003 -0.00001 -0.00003 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00003 0.00000 0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00006 0.00009 -0.00006 -0.00003 -0.00003 0.00002 -0.00006 0.00003 0.00000 0.00009 -0.00010 0.00004 -0.00002 -0.00003 -0.00004 0.00004 0.00000 -0.00007 0.00005 0.00002 -0.00003 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00004 -0.00001 -0.00003 -0.00004 -0.00003 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00012 -0.00009 0.00023 -0.00022 0.00000 0.00009 0.00001 -0.00002 0.00013 -0.00028 -0.00018 -0.00016 -0.00002 0.00004 0.00001 -0.00011 -0.00001 -0.00013 0.00002 -0.00005 -0.00011 0.00000 0.00005 0.00001 -0.00001 -0.00001 -0.00005 -0.00001 0.00005 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00015 -0.00011 -0.00004 -0.00004 0.00008 -0.00061 0.00042 0.00005 0.00051 -0.00050 0.00015 -0.00011 -0.00003 -0.00001 0.00003 -0.00002 -0.00023 0.00013 0.00010 -0.00005 -0.00002 0.00007 0.00000 0.00005 -0.00005 0.00002 -0.00005 0.00003 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0.00067 -0.00029 -0.00076 -0.00021 0.00047 0.00102 -0.00016 0.00061 0.00068 0.00003 -0.00006 -0.00072 -0.00152 -0.00194 -0.00079 -0.00121 -0.00159 -0.00179 -0.00080 -0.00100 0.00065 0.00070 0.00111 0.00116 -0.00007 0.00004 -0.00012 -0.00001 -0.00003 -0.00002 0.00001 0.00003 0.00208 0.00228 0.00188 0.00209 -0.00039 -0.00106 -0.00019 -0.00085 0.00034 0.00018 0.00016 -0.00001 0.00010 0.00024 -0.00001 0.00013 0.00010 0.00004 0.00009 0.00002 0.00007 0.00004 0.00072 0.00069 -0.00001 0.00016 0.00016 0.00033 0.00022 0.00002 0.00008 -0.00012 -0.00032 -0.00012 -0.00026 -0.00006 -0.00002 0.00009 0.00001 0.00012 -0.00001 -0.00012 -0.00018 -0.00029 3.42813 3.43111 3.24577 2.58023 2.38382 2.40344 2.37150 2.54029 2.55320 2.73467 2.87646 2.83497 2.80064 2.68479 2.68853 2.81187 2.68857 2.69071 2.66059 2.06890 2.65594 2.06855 2.66337 2.06460 2.65551 2.06843 2.66501 2.06573 2.66945 2.06618 2.66321 2.06613 2.66865 2.06616 1.81841 2.07508 1.77845 2.42925 1.93008 1.93152 2.13597 2.19735 1.96629 2.16136 2.14390 2.04426 2.16304 2.07558 2.13098 2.06592 2.08619 2.15823 2.04426 2.08042 2.03140 2.13106 2.12066 2.10270 2.10392 2.07635 2.10432 2.07266 2.10620 2.10210 2.10370 2.07739 2.10985 2.06731 2.10602 2.07126 2.11098 2.10094 2.06991 2.11224 2.10104 2.07501 2.10677 2.10140 2.06908 2.11224 2.10187 2.07504 2.07619 2.13196 2.07726 2.07603 2.12990 -3.12277 -0.00593 0.00618 0.00340 -2.94459 3.11182 0.16384 -0.00461 -2.98656 0.00008 2.98388 2.93972 -0.35967 2.05124 -1.06516 -0.86626 2.30054 2.58400 -0.54615 -0.38211 2.77093 2.99228 -0.13455 -0.17634 2.98001 -3.12678 -0.00781 -0.00011 3.11885 3.13132 -0.00712 0.00409 -3.13434 2.99637 -0.15732 -0.11975 3.00974 -3.11979 0.02312 -0.00417 3.13874 3.12292 -0.01488 0.00561 -3.13218 -0.00503 3.13611 -3.12435 0.01680 -0.00276 3.13970 3.13562 -0.00510 0.00021 3.13921 3.14050 -0.00369 -0.00301 3.13926 3.13470 -0.00621 -3.13831 0.00648 0.00372 -3.13467 -3.14098 -0.00260 -0.00026 3.13813 3.14084 0.00248 0.00184 -3.13652 -3.13945 -0.00109 0.00147 3.13983 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000130 0.000029 0.005547 0.001689 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.272769e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 3 4 5 6 7 8 9 9 10 11 12 12 13 13 13 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 7 8 11 14 7 9 10 10 11 14 12 15 16 14 17 18 19 25 20 26 21 27 22 28 23 29 23 30 24 31 24 32 1.8142 1.8157 1.718 1.3654 1.2614 1.2718 1.2549 1.3441 1.351 1.4473 1.5224 1.5002 1.482 1.4207 1.4227 1.4881 1.4227 1.4239 1.4079 1.0948 1.4055 1.0946 1.4094 1.0926 1.4052 1.0946 1.4103 1.0931 1.4126 1.0934 1.4093 1.0934 1.4122 1.0934 -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 = 0.0001|-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 = -0.0001|-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 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 3 3 6 3 7 7 10 8 8 9 4 4 9 11 11 15 14 14 17 5 5 10 12 12 19 12 12 20 13 13 21 13 13 22 15 15 23 16 16 23 17 17 24 18 18 24 1 1 19 2 2 21 3 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 8 6 9 9 10 10 11 11 9 14 14 9 12 12 15 16 16 17 18 18 10 13 13 19 25 25 20 26 26 21 27 27 22 28 28 23 29 29 23 30 30 24 31 31 24 32 32 19 20 20 21 22 22 104.1688 118.873 101.9026 139.1997 110.5981 110.6668 122.422 125.8669 112.6622 123.807 122.8697 117.1172 123.9406 118.9245 122.1034 118.3597 119.5316 123.6756 117.114 119.1944 116.4008 122.0972 121.4985 120.4766 120.5438 118.967 120.567 118.7592 120.6735 120.4412 120.5227 119.036 120.8887 118.4432 120.6677 118.6728 120.9526 120.3746 118.5965 121.02 120.3834 118.8948 120.7042 120.4008 118.5484 121.0155 120.4361 118.8902 118.9553 122.1543 119.0122 118.9558 122.0318 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 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 8 8 7 3 3 6 6 3 3 7 7 11 11 7 7 10 10 8 8 9 9 4 4 9 9 11 11 16 16 11 11 15 15 17 17 18 18 14 14 18 18 14 14 17 17 12 12 25 25 12 12 26 26 13 13 27 27 13 13 28 28 15 15 29 29 16 16 30 30 17 17 31 31 18 18 32 3 3 3 7 7 7 7 8 8 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 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 7 7 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 6 9 10 10 11 10 11 9 14 8 14 8 14 4 12 4 12 5 13 5 13 15 16 15 16 19 25 19 25 20 26 20 26 5 10 5 10 21 27 21 27 22 28 22 28 23 29 23 29 23 30 23 30 24 31 24 31 24 32 24 32 1 20 1 20 1 19 1 19 2 22 2 22 2 21 2 -178.9076 -0.3782 0.3712 0.2383 -168.7003 178.2672 9.3286 -0.2547 -171.1526 -0.0344 170.9618 168.4375 -20.5664 117.6142 -60.9176 -49.5876 131.8806 148.1435 -31.1894 -21.8473 158.8197 171.4078 -7.7494 -10.1673 170.6754 -179.1471 -0.4499 0.0006 178.6978 179.4131 -0.4069 0.2336 -179.5864 171.5605 -9.1448 -6.9689 172.3259 -178.7286 1.3853 -0.2281 179.8857 178.9105 -0.8626 0.3125 -179.4606 -0.2943 179.6723 -179.0118 0.9547 -0.164 179.8895 179.6526 -0.2939 0.0082 179.8613 179.896 -0.2509 -0.1718 179.8571 179.5962 -0.3749 -179.8246 0.3704 0.2087 -179.5964 -179.9467 -0.1417 0.0002 179.8051 179.9584 0.1373 0.1049 -179.7162 -179.8771 -0.0559 0.0941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 355.08819999999974 AuxInfo=1/0/N:17,18,15,16,21,22,19,20,13,12,24,23,10,9,14,11,2,1,8,7,5,4,6,3/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,21.1,22.1,23.1/rA:32ClClOO1O1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s3s6;s3;s7;s8s9;s4s9;s11;;s5s10s13;s12;s12;s13;s13;s15;s16;s17;s18;s1s19s20;s2s21s22;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.813542 0.000000 8.645364 8.281014 0.000000 6.714640 9.326906 4.323547 0.000000 5.877871 6.702138 4.394883 4.379136 0.000000 8.801158 9.598005 2.244770 3.185858 5.454358 0.000000 8.010163 8.604246 1.465782 2.964669 4.327419 1.192371 0.000000 7.897542 7.229915 1.366089 4.579595 3.339466 3.373455 2.292542 0.000000 6.753139 7.762986 2.264977 2.358051 3.196835 2.386326 1.358839 2.276661 0.000000 6.699621 6.834358 2.195186 3.653322 2.347214 3.448468 2.257936 1.329972 1.454235 0.000000 5.981933 8.145671 3.716969 1.205359 3.481542 3.145201 2.531089 3.715696 1.489258 2.642310 0.000000 4.489256 7.162268 4.711405 2.383344 3.307693 4.472734 3.748571 4.368786 2.508112 3.104837 1.492851 0.000000 5.227164 4.495754 4.479334 5.388426 2.381652 5.821241 4.674185 3.289642 3.660775 2.553251 4.209681 3.644430 0.000000 5.787780 5.978254 3.657512 4.329402 1.206227 4.894589 3.719044 2.520285 2.639015 1.513607 3.245230 3.075712 1.483816 0.000000 3.984929 6.177424 4.944590 3.479072 3.963567 4.871628 4.156506 4.556553 3.061563 3.428900 2.512163 1.402700 3.377701 3.372350 0.000000 3.986401 7.549051 5.834878 3.016296 3.371142 5.636265 4.908517 5.356705 3.624636 4.034367 2.495469 1.402923 4.171756 3.587119 2.437452 0.000000 6.053432 3.986051 4.363807 6.152635 3.608279 5.922710 4.841390 3.245949 4.135984 2.998257 4.960607 4.553135 1.403292 2.533888 3.987316 5.330649 0.000000 4.216319 3.982531 5.825577 6.008459 2.863163 6.976174 5.856649 4.659699 4.697039 3.778394 4.876915 3.932471 1.408292 2.469307 3.612736 4.061151 2.435658 0.000000 2.692068 5.516070 6.202037 4.688125 4.558223 6.262879 5.523346 5.650076 4.388018 4.517438 3.792240 2.422868 3.672251 4.069249 1.396196 2.813880 4.307396 3.388957 0.000000 2.692747 7.014051 6.931205 4.357736 4.040072 6.877217 6.109901 6.308850 4.796716 4.987648 3.781718 2.423142 4.405105 4.239304 2.813345 1.397116 5.568858 3.852153 2.447587 0.000000 6.029258 2.691763 5.633402 7.316543 4.779943 7.128434 6.106637 4.586042 5.414033 4.371263 6.113924 5.496706 2.425422 3.804456 4.677939 6.196166 1.396495 2.808326 4.636606 6.160692 0.000000 4.165388 2.692376 6.832006 7.189752 4.245001 8.024699 6.939294 5.679784 5.852270 4.940507 6.040872 4.986531 2.431178 3.762628 4.354501 5.134569 2.815267 1.394570 3.786559 4.653885 2.446470 0.000000 1.722852 5.992341 7.063808 5.016750 4.564139 7.117273 6.340696 6.411529 5.078512 5.165369 4.259139 2.766548 4.158016 4.428761 2.403699 2.403946 5.089978 3.498733 1.398320 1.397236 5.420308 3.949448 0.000000 5.154755 1.721055 6.727407 7.750966 5.010767 8.069051 7.022970 5.625087 6.130418 5.153928 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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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74382 1.22404 0.97448 1.00971 1.08900 0.92619 1.78469 1.80086 1.80332 0.22813 0.22738 0.22696 0.70089 0.90029 0.93427 0.54853 0.91711 0.94801 0.74382 1.22404 0.97448 1.00977 1.09021 0.92413 1.78699 1.80184 1.80000 0.22793 0.22714 0.22735 0.73039 0.91472 0.89057 0.59203 0.92178 0.89006 1.13283 0.85857 1.00157 0.92098 1.10915 0.99720 1.19128 0.28110 0.24172 0.35700 1.13248 0.85914 0.97870 0.85842 1.20454 1.24242 0.94689 0.26177 0.31430 0.31987 1.13247 0.85913 0.97758 0.85783 1.34357 0.98385 1.06856 0.40540 0.29540 0.20435 1.13260 0.85888 0.98832 0.90581 1.01440 1.26836 1.06524 0.23203 0.36604 0.29200 1.15949 0.83050 0.88931 0.60033 1.01911 0.92610 1.03980 0.13886 0.16255 0.24109 1.16012 0.82980 0.92418 0.83366 0.80417 1.11868 0.87930 0.07771 0.22209 0.19649 1.17418 0.81395 0.75082 0.38508 0.81659 0.92583 0.88991 0.02002 -0.04580 0.14974 1.17434 0.81371 0.77224 0.43804 0.90571 0.84565 0.84990 0.01632 0.01207 0.16324 1.17446 0.81369 0.79042 0.29626 0.92910 0.88241 0.72274 0.07951 0.12320 0.19595 1.17429 0.81387 0.75369 0.42456 0.89725 0.85071 0.89037 -0.13685 0.08899 -0.10988 1.17430 0.81385 0.75557 0.41441 0.90428 0.87306 0.85810 -0.11136 -0.05328 -0.00795 1.17448 0.81364 0.79104 0.35854 0.93313 0.74217 0.84768 0.08061 0.16304 0.07365 1.17436 0.81397 0.75456 0.54592 0.90933 0.82551 0.89060 0.04766 0.21652 0.17699 1.17438 0.81398 0.75577 0.55772 0.92846 0.79971 0.89055 0.10030 0.15034 0.16977 1.17437 0.81394 0.75484 0.57216 0.95025 0.85761 0.81460 0.11482 0.14966 0.15003 1.17438 0.81392 0.75719 0.55151 0.91427 0.86667 0.83395 0.03066 0.20267 0.19372 1.17435 0.81401 0.75345 0.51052 0.92491 0.82048 0.88585 0.07969 0.11865 0.11012 1.17435 0.81403 0.75156 0.52685 0.91216 0.83480 0.88550 -0.00244 0.20730 0.11188 1.17434 0.81403 0.75172 0.51751 0.90617 0.87510 0.85180 -0.06707 0.17833 0.19965 1.17434 0.81402 0.75153 0.53405 0.95065 0.85232 0.83128 0.13936 0.08010 0.08538 1.17439 0.81391 0.75657 0.61898 0.80657 0.86007 0.92703 -0.04682 0.16285 0.08663 1.17441 0.81391 0.75795 0.62771 0.83242 0.89430 0.86220 -0.03789 0.11527 0.13257 0.51580 0.22535 0.51203 0.21984 0.51213 0.21435 0.51089 0.20709 0.51207 0.22310 0.51201 0.22221 0.51188 0.22346 0.51149 0.21776 4.6146 -0.1237 -0.8006 4.6852 -170.6540 -152.9899 -149.2296 2.2652 -2.2975 7.9546 -13.0295 4.6346 8.3949 2.2652 -2.2975 7.9546 -102.6795 -27.3729 15.4916 -34.1045 -14.7524 49.0993 -46.8867 3.9933 21.8315 4.7791 -7066.4767 -3830.3855 -890.5649 182.4473 -90.9297 66.9532 6.7251 8.0720 -98.3393 -1903.4659 -1269.0924 -728.5656 -38.6281 -14.7526 29.9306 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 0 355.08819999999974 AuxInfo=1/0/N:15,16,17,18,19,20,21,22,12,13,23,24,9,10,11,14,1,2,7,8,4,5,6,3/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2,21.1,22.1,23.1,24.1/rA:32ClClO1O1O1O1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s6;s3;s7;s8s9;s4s9;s11;;s5s10s13;s12;s12;s13;s13;s15;s16;s17;s18;s1s19s20;s2s21s22;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 14.546773 0.000000 8.724355 8.324273 0.000000 6.861048 8.717330 4.576511 0.000000 7.719087 6.828630 4.521783 3.106055 0.000000 6.830074 10.460081 2.570707 4.076824 5.275220 0.000000 7.184993 9.237744 1.718039 3.416150 4.159635 1.254900 0.000000 9.068130 7.034722 1.365426 4.285777 3.559246 3.596600 2.442227 0.000000 6.995477 8.436897 2.389730 2.378999 2.886877 2.436193 1.344101 2.329517 0.000000 8.188549 7.064825 2.233307 3.099025 2.359005 3.548654 2.296591 1.351029 1.447277 0.000000 6.100770 9.088627 3.877939 1.261404 2.946689 3.149320 2.513696 3.777421 1.522434 2.644685 0.000000 4.619384 10.347883 4.771927 2.423872 3.768617 3.433804 3.209371 4.870827 2.587823 3.823652 1.482045 0.000000 10.014803 4.626932 4.437092 4.471092 2.417246 6.147579 4.896945 3.100045 3.917481 2.607228 4.570658 5.769532 0.000000 8.556487 6.112833 3.666635 3.315445 1.271824 4.939570 3.712689 2.516209 2.588816 1.500200 3.184853 4.308997 1.488055 0.000000 4.092486 10.871177 4.713102 3.699424 4.254703 3.315247 3.256370 4.975744 2.984671 4.153759 2.540262 1.420726 6.249683 4.764834 0.000000 4.091923 11.214869 6.108142 2.873643 4.667034 4.565871 4.499853 6.185696 3.874473 5.066356 2.494709 1.422686 6.760186 5.365374 2.456636 0.000000 11.054600 4.097451 4.309727 5.195545 3.715519 6.364802 5.151113 3.017206 4.448676 3.068529 5.334387 6.655149 1.422744 2.566389 7.129264 7.702281 0.000000 10.508896 4.092467 5.799460 5.271389 2.822818 7.399523 6.157168 4.463305 5.066276 3.871380 5.469348 6.529700 1.423949 2.484628 7.022520 7.374034 2.455241 0.000000 2.784343 12.144806 5.995795 4.874617 5.423503 4.372041 4.548804 6.329569 4.390442 5.542249 3.825591 2.455522 7.546808 6.069375 1.407889 2.836143 8.487980 8.212615 0.000000 2.787133 12.455275 7.148597 4.276943 5.755504 5.384728 5.510566 7.322920 5.039801 6.258367 3.794154 2.456271 7.977140 6.554131 2.837857 1.405510 8.976721 8.517672 2.470768 0.000000 12.394481 2.786623 5.582061 6.445897 4.871757 7.733300 6.534861 4.328015 5.855530 4.476361 6.689499 8.016730 2.458114 3.845966 8.510374 9.012263 1.409356 2.831508 9.855344 10.293766 0.000000 11.904830 2.788176 6.802973 6.506612 4.226204 8.607346 7.356314 5.440339 6.338418 5.062579 6.796656 7.910292 2.461060 3.791444 8.418197 8.729929 2.839573 1.405235 9.615189 9.891566 2.468120 0.000000 1.814220 12.863296 7.076851 5.079586 6.055631 5.279782 5.505461 7.359959 5.221171 6.432221 4.286628 2.805165 8.299995 6.831022 2.424129 2.423092 9.301428 8.872311 1.410288 1.412571 10.650881 10.273603 0.000000 12.760081 1.815737 6.687657 6.993876 5.051597 8.729622 7.493751 5.360552 6.645869 5.281035 7.299535 8.545029 2.811195 4.297381 9.056875 9.447086 2.427343 2.421913 10.337262 10.682843 1.409324 1.412178 11.066180 0.000000 4.946208 10.401957 3.933434 4.034336 4.070505 2.910748 2.716361 4.241486 2.628456 3.625578 2.782362 2.190445 5.819949 4.380491 1.094825 3.453801 6.609477 6.678075 2.161898 3.932526 7.988788 8.043416 3.414044 8.598049 0.000000 4.964850 11.006871 6.470940 2.540010 4.786942 5.067643 4.919392 6.447849 4.181663 5.269854 2.675617 2.172741 6.732254 5.451100 3.441196 1.094632 7.637626 7.299566 3.930567 2.177938 8.884646 8.592647 3.424872 9.289377 4.350328 0.000000 10.919643 4.948716 3.501784 5.048815 4.077274 5.656129 4.506194 2.357211 4.041378 2.745078 5.102928 6.457486 2.190158 2.818574 6.896932 7.569178 1.092552 3.451295 8.287187 8.856407 2.162097 3.932082 9.148727 3.414656 6.327375 7.538326 0.000000 9.879948 4.965516 6.215234 5.147940 2.458754 7.531716 6.328357 4.948289 5.135512 4.140225 5.310164 6.185306 2.170346 2.648399 6.660147 6.924933 3.438776 1.094568 7.740487 7.972233 3.925851 2.177575 8.319247 3.423753 6.415807 6.879589 4.346950 0.000000 2.911959 12.667814 6.320304 5.841583 6.063457 4.785084 5.032167 6.728827 5.035624 6.093898 4.718446 3.451616 8.110911 6.663101 2.181798 3.929163 9.027510 8.772772 1.093143 3.456222 10.384580 10.159775 2.177831 10.872372 2.500487 5.023641 8.810655 8.304292 0.000000 2.915951 13.189935 8.162759 4.949800 6.582315 6.347093 6.508233 8.316774 6.012202 7.213165 4.674173 3.453053 8.807980 7.429390 3.931116 2.180553 9.826173 9.272984 3.456148 1.093374 11.109853 10.618884 2.180174 11.447411 5.025728 2.527397 9.738132 8.684182 4.350875 0.000000 13.223243 2.915451 5.888502 7.160858 5.847091 8.141204 7.002955 4.764388 6.485667 5.138206 7.410829 8.780146 3.452891 4.742168 9.265413 9.800823 2.180672 3.924776 10.635411 11.106669 1.093356 3.454463 11.461725 2.177417 8.702985 9.658729 2.497960 5.019166 11.149292 11.932345 0.000000 12.405432 2.917548 7.831023 7.258457 4.882712 9.563482 8.316209 6.469071 7.242226 6.021659 7.581702 8.609111 3.456799 4.664468 9.116105 9.340676 3.932860 2.180258 10.240876 10.443624 3.454284 1.093375 10.838334 2.180382 8.791229 9.182771 5.025321 2.526923 10.778008 11.117729 4.350377 0.000000 0.4965248 0.0729870 0.0671114 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= 257 257 257 257 257 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 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= 14196 NPrTT= 72916 LenC2= 11099 LenP2D= 34831. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 7.48D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 240 241 241 241 242 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1942.87801742153 -1941.38595751475 1.492059906785 -1942.28002395453 -0.894066439780 -1942.58017069100 -0.300146736471 -1943.35174670773 -0.771576016728 -1943.34929943118 0.002447276548 -1943.38801749176 -0.038718060579 -1943.39363608697 -0.005618595212 -1943.39431913800 -0.000683051032 -1943.39452607831 -0.000206940305 -1943.39453634375 -0.000010265444 -1943.39453972534 -0.000003381589 -1943.39460621836 -0.000066493022 -1943.39460800738 -0.000001789020 -1943.39460498245 0.000003024938 -1943.39460868546 -0.000003703018 -1943.39460930492 -0.000000619461 -1943.39460933098 -0.000000026060 -1943.39460933146 -0.000000000472 -1943.39460933163 -0.000000000173 -1943.39460933154 0.000000000087 -1943.39460933161 -0.000000000065 -1943.39460933 22 1.937964091323e+03 -9.107011398662e+03 2.959339178277e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243830 IEndB= 243830 NGot= 402653184 MDV= 402500251 LenX= 402500251 LenY= 402425826 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. 1.81552667e+00 -4.86861985e-02 -3.14978461e-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 17 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.043403295 0.012960851 0.000961657 0.040268597 -0.010867400 -0.016332687 -0.011913252 -0.043912387 -0.002010752 -0.063929550 0.055149358 0.005057256 -0.007698648 0.038842302 0.072211761 -0.077837655 0.038978535 -0.055044794 0.051192586 0.011372046 0.032877286 0.028608762 -0.030829685 0.020710728 0.018763738 -0.002081823 0.011440484 -0.011506752 0.017450013 -0.012701807 0.049915563 -0.049105701 -0.007626940 -0.007519189 -0.001522328 0.002549863 -0.005775922 0.003777704 0.007766914 0.005607053 -0.039048240 -0.065497253 -0.001633161 -0.006401078 -0.004663708 -0.004879063 0.006639827 0.006132819 -0.008396336 -0.006031397 -0.007630919 0.002631927 0.005573781 0.008753827 0.002153165 -0.001226903 -0.007886441 -0.002888459 0.004965135 0.007561246 -0.003493429 -0.006659663 -0.004291178 0.002429291 0.007188085 0.006506816 -0.020989923 -0.007132955 -0.002664750 -0.019231342 0.004693152 0.007028909 -0.000401559 -0.001812621 -0.002132752 -0.000563412 -0.000277063 0.000033617 -0.001215623 0.000313787 0.000083834 -0.000706664 -0.000696879 -0.000218073 0.001727719 -0.000185589 -0.001035601 0.001388789 0.000776145 0.001167407 0.000927620 -0.001392020 -0.000942254 0.001561834 0.000503012 -0.000164515 0.077837655 0.022940598 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1943.44480761395 -1943.44497428148 -0.000166667524 -1943.44495199849 0.000022282988 -1943.44497675065 -0.000024752158 -1943.44507406343 -0.000097312782 -1943.44506928972 0.000004773706 -1943.44507296161 -0.000003671892 -1943.44506990278 0.000003058832 -1943.44507823252 -0.000008329739 -1943.44507852363 -0.000000291109 -1943.44507852663 -0.000000003003 -1943.44507852689 -0.000000000256 -1943.44507852698 -0.000000000092 -1943.44507852702 -0.000000000038 -1943.44507853 14 1.936220295187e+03 -8.689129454831e+03 2.752153473484e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243830 IEndB= 243830 NGot= 402653184 MDV= 402500251 LenX= 402500251 LenY= 402425826 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.727603 -100.723763 -18.884308 -18.849205 -18.796293 -18.786777 -14.198745 -14.112407 -10.039229 -10.029062 -10.011346 -10.001688 -10.000287 -9.995512 -9.955981 -9.953275 -9.951039 -9.949086 -9.948622 -9.947900 -9.945148 -9.943906 -9.943764 -9.941974 -9.206584 -9.202754 -7.032360 -7.028501 -7.018821 -7.018025 -7.014996 -7.014229 -1.115942 -1.062205 -0.993969 -0.981636 -0.860914 -0.839642 -0.834924 -0.813832 -0.793302 -0.786594 -0.721889 -0.716911 -0.715132 -0.709104 -0.651051 -0.640147 -0.600037 -0.594225 -0.587972 -0.580347 -0.548979 -0.537886 -0.508817 -0.506268 -0.479726 -0.476287 -0.460959 -0.456280 -0.447677 -0.443083 -0.427152 -0.423919 -0.417985 -0.415947 -0.412397 -0.404561 -0.401111 -0.398497 -0.388362 -0.387843 -0.369531 -0.365235 -0.364415 -0.361106 -0.353140 -0.345831 -0.338147 -0.313387 -0.310527 -0.297982 -0.291022 -0.287511 -0.273456 -0.268263 -0.262868 -0.254296 -0.250519 -0.247087 -0.243673 -0.241232 -0.144777 -0.138473 -0.129096 -0.111389 -0.076677 -0.071864 -0.062436 -0.035747 -0.034125 -0.031082 0.000952 0.040086 0.070167 0.074737 0.078877 0.081369 0.092173 0.103926 0.123649 0.126904 0.128525 0.132306 0.136219 0.140623 0.147989 0.155457 0.164322 0.178070 0.189035 0.190529 0.197194 0.209634 0.218225 0.231543 0.236463 0.243498 0.247449 0.250100 0.258486 0.270059 0.277142 0.281861 0.287685 0.289658 0.300518 0.305274 0.309110 0.315727 0.319386 0.327747 0.329798 0.335425 0.336832 0.342439 0.350176 0.350676 0.357933 0.360488 0.365552 0.370111 0.377094 0.382047 0.385203 0.388553 0.392136 0.394199 0.403249 0.410771 0.415625 0.418548 0.433613 0.451269 0.455922 0.462015 0.467554 0.475873 0.481004 0.483074 0.490266 0.494986 0.509266 0.510350 0.522117 0.534360 0.550745 0.571771 0.580178 0.584818 0.587962 0.598124 0.603475 0.608062 0.623503 0.628969 0.639989 0.662036 0.665620 0.671183 0.680977 0.697462 0.705249 0.709105 0.717869 0.736778 0.743547 0.755563 0.768981 0.775461 0.796735 0.804766 0.813932 0.834379 0.849216 0.863283 0.866638 0.872818 0.901490 0.905723 0.911841 0.936815 0.948851 0.956869 0.968837 0.974893 0.990158 0.998554 1.020181 1.026519 1.039886 1.045639 1.086166 1.096728 1.140215 1.144565 1.167948 1.184221 1.232557 1.242834 1.279425 1.322329 1.344358 1.407527 1.439914 1.448620 1.614525 1.685766 1.695918 1.723629 5.850925 5.854592 5.883720 5.885893 5.887391 5.889795 8.784133 8.792882 22.209615 22.336986 22.433419 22.477551 22.511694 22.531892 22.536826 22.550718 22.566728 22.641977 22.649898 22.660654 22.669730 22.675335 22.739906 22.746478 31.342726 31.441773 41.409309 41.494168 41.518980 41.529007 217.685981 217.695401 137.016864 137.016866 29.116305 29.116616 29.116461 29.116794 22.045451 22.045799 15.954970 15.954532 15.951744 15.950752 15.956474 15.956427 15.953130 15.954180 15.953374 15.954364 15.954368 15.954434 15.954046 15.954304 15.954446 15.954299 21.398131 21.398120 20.479049 20.479071 20.497379 20.497937 20.497357 20.497889 2.492905 2.556887 2.605444 2.617887 2.210072 1.867318 1.876846 2.342525 2.256696 2.271337 1.680171 2.000610 1.638043 2.072298 2.023450 1.953965 1.845931 1.569317 1.518165 1.773519 1.622124 1.670457 1.717371 1.411651 1.727714 2.055028 1.758834 1.704170 1.575811 1.589793 1.579306 1.503192 1.632002 1.558364 1.468689 1.753614 1.941757 1.818909 1.929039 1.633502 1.494231 1.511177 1.934983 1.834291 1.997923 1.456403 1.530189 1.826839 1.787581 2.000781 2.389378 2.388247 2.295255 1.247992 1.227169 2.213891 1.925080 1.972497 2.257070 2.392524 2.305012 2.052839 3.033948 2.175517 1.415446 1.425669 1.781475 2.199437 2.365816 2.689900 2.137918 2.975364 1.903378 2.081589 1.567526 1.854919 1.877895 1.301434 1.444697 1.358789 1.638510 1.399624 1.682441 1.756118 1.504121 1.505363 1.589049 1.269778 1.377446 1.506461 1.332476 1.696332 2.161347 1.534767 1.442093 1.782553 1.480751 1.779339 1.682010 1.936441 1.444322 1.540147 1.518582 1.743478 1.391310 1.583001 1.657328 1.618813 1.679307 2.114269 1.957173 1.613967 1.538994 1.905743 1.840551 1.831567 1.873109 2.347951 1.736403 1.868982 2.169999 1.892932 1.852857 1.930933 1.912129 2.111096 2.054935 2.033229 2.062503 1.999939 2.298663 2.105655 1.839683 2.228017 2.503943 2.554251 2.298697 2.514844 2.317117 2.605873 2.241672 1.954822 2.350068 2.679114 2.378895 2.353165 2.409103 3.233214 2.834507 2.371129 2.288877 2.686951 2.942284 2.325964 2.374087 2.477392 3.156077 3.089287 2.501254 2.634575 2.581383 2.425998 2.647473 2.525691 2.592397 2.395323 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.22401 0.97476 1.01015 1.09155 0.92787 1.80203 1.78303 1.80229 0.22778 0.22871 0.22714 0.90958 0.67382 0.91974 0.96553 0.57445 0.93590 0.74384 1.22401 0.97473 1.01017 1.09093 0.92792 1.79918 1.78710 1.80110 0.22749 0.22840 0.22782 0.87898 0.72552 0.89816 0.88352 0.65334 0.94606 1.13298 0.85852 1.01263 0.93490 1.05298 0.99880 1.17197 0.27002 0.29214 0.39424 1.13258 0.85906 0.98213 0.87708 0.96724 1.30763 1.07583 0.34226 0.40838 0.21707 1.13256 0.85909 0.97807 0.88042 1.20406 1.12889 1.02127 0.37798 0.27071 0.35170 1.13276 0.85877 0.99757 0.93026 1.00931 1.09153 1.18376 0.26015 0.32027 0.37397 1.15967 0.83044 0.88687 0.66999 0.98564 0.92578 0.99153 0.11782 0.23175 0.24442 1.16015 0.82978 0.92740 0.81557 0.82544 1.04564 0.90994 0.07729 0.24010 0.18309 1.17423 0.81386 0.75373 0.39494 0.83817 0.92847 0.84254 0.01270 0.01011 0.08135 1.17436 0.81370 0.76718 0.47628 0.90522 0.83568 0.85008 0.06722 0.07786 0.08164 1.17458 0.81367 0.79054 0.36582 0.70566 0.92150 0.85135 0.17449 0.04229 0.07339 1.17433 0.81389 0.75410 0.43624 0.80318 0.89501 0.92095 0.23018 -0.11928 -0.27556 1.17433 0.81388 0.75208 0.44954 0.90506 0.89840 0.81216 -0.15783 -0.18253 0.20383 1.17456 0.81363 0.78713 0.38829 0.84940 0.90151 0.73645 0.09435 0.01804 0.15011 1.17440 0.81395 0.75719 0.57169 0.73879 0.93605 0.92902 0.21201 0.07218 0.08726 1.17441 0.81400 0.75698 0.56655 0.72812 0.91556 0.95832 0.20849 0.04163 0.18501 1.17440 0.81395 0.75741 0.57603 0.94071 0.90735 0.75499 0.19365 -0.01177 0.19672 1.17440 0.81400 0.75638 0.56726 0.90239 0.95398 0.74572 0.10491 0.13213 0.19285 1.17437 0.81407 0.75333 0.53013 0.77239 0.90632 0.94186 0.22404 -0.03140 0.12913 1.17438 0.81407 0.75345 0.53718 0.76866 0.93945 0.91066 0.22160 0.08068 0.00313 1.17437 0.81406 0.75240 0.53219 0.88652 0.94877 0.78490 -0.01129 0.14831 0.19122 1.17437 0.81406 0.75277 0.53917 0.93272 0.89651 0.79051 0.17035 -0.08037 0.22029 1.17455 0.81393 0.75643 0.65066 0.79979 0.77324 0.94674 0.24175 -0.03711 -0.00733 1.17455 0.81393 0.75610 0.65095 0.90389 0.80743 0.80856 0.01489 -0.03567 0.21573 0.51393 0.23430 0.50881 0.20970 0.51134 0.21531 0.50851 0.20758 0.50997 0.22510 0.51000 0.22393 0.51022 0.22601 0.51037 0.22517 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 Cl O O O O N N C C C C C C C C C C C C C C C C H H H H H H H H -0.022185 -0.028280 -0.119165 -0.169263 -0.204763 -0.158356 -0.043903 -0.014405 0.149895 -0.049219 0.086718 0.366958 0.331075 0.086536 -0.292543 -0.349068 -0.303432 -0.344023 -0.214223 -0.203251 -0.221449 -0.210401 -0.112649 -0.110364 0.251766 0.281494 0.273358 0.283906 0.264930 0.266074 0.263769 0.264462 0.00000 4.44606004e-01 2.51032006e-01 1.54210058e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1301 0.6381 0.0039 1.2978 -154.4504 -145.3561 -151.9561 -0.2859 -3.7342 0.4394 -3.8629 5.2315 -1.3686 -0.2859 -3.7342 0.4394 -81.8601 -32.6997 20.6031 -83.3819 -23.9084 41.4364 -37.3872 32.0341 32.2120 -7.9922 -3420.2747 -14583.0680 -1265.2497 2340.3017 -609.0730 2585.8040 1093.7767 -652.5910 825.4969 -3119.6915 -829.5946 -2524.1934 277.3230 -284.0640 771.1419 0 -1943.4450785 7.228E-9 5.209E-5 -2.8719553,3.889458,-1.0175027,-0.2125699,-2.7763016,0.3266864 C01 [X(C16H8Cl2N2O4)] 0.444606 0.251032 0.0015421 @ -0.000010444 -0.000066270 0.000013781 -0.000002503 0.000035811 -0.000006624 0.000112029 0.000040233 0.000108320 0.000006982 0.000010114 0.000059705 -0.000002286 0.000003991 -0.000048269 -0.000058363 0.000090239 0.000002455 -0.000094615 -0.000117936 -0.000056910 -0.000097333 -0.000009802 -0.000097449 0.000228763 0.000031385 0.000111871 -0.000035661 0.000007292 0.000028513 -0.000087021 -0.000115008 -0.000146475 -0.000005890 -0.000004091 0.000037377 0.000102151 0.000023512 0.000044577 -0.000018565 0.000000517 0.000022030 0.000014257 -0.000052458 -0.000005169 0.000007874 0.000049625 -0.000011953 -0.000005934 0.000086628 -0.000057414 -0.000081206 0.000005292 -0.000005327 0.000002822 0.000046159 0.000012944 -0.000003130 -0.000037804 0.000030799 0.000000837 -0.000042161 0.000012116 0.000024017 0.000001958 -0.000012064 0.000006453 0.000055477 -0.000061270 -0.000012064 -0.000013808 -0.000004711 -0.000003478 0.000006726 0.000003167 0.000005508 -0.000002987 -0.000006246 -0.000005471 -0.000018461 0.000037488 0.000009392 -0.000003922 -0.000004693 -0.000010532 -0.000006292 0.000000354 0.000006099 0.000003835 -0.000006056 0.000010322 0.000002906 0.000003084 -0.000003010 -0.000010697 0.000002051 355.08819999999974 AuxInfo=1/0/N:15,16,17,18,19,20,21,22,12,13,23,24,9,10,11,14,1,2,7,8,4,5,6,3/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2,21.1,22.1,23.1,24.1/rA:32ClClO1O1O1O1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s6;s3;s7;s8s9;s4s9;s11;;s5s10s13;s12;s12;s13;s13;s15;s16;s17;s18;s1s19s20;s2s21s22;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000286557 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C16H8Cl2N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 355.08819999999974 0 1 AuxInfo=1/0/N:15,16,17,18,19,20,21,22,12,13,23,24,9,10,11,14,1,2,7,8,4,5,6,3/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2,21.1,22.1,23.1,24.1/rA:32ClClO1O1O1O1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s6;s3;s7;s8s9;s4s9;s11;;s5s10s13;s12;s12;s13;s13;s15;s16;s17;s18;s1s19s20;s2s21s22;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20481.inp" -scrdir="/scratch/" chk=000286557-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 000286557 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 35 16 16 16 16 14 14 12 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 2 2 0 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 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| 0.000238 0.000062 0.097635 0.030607 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.173692e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2057.3106016347 272 632 272 92 92 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 0 355.08819999999974 AuxInfo=1/0/N:15,16,17,18,19,20,21,22,12,13,23,24,9,10,11,14,1,2,7,8,4,5,6,3/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2,21.1,22.1,23.1,24.1/rA:32ClClO1O1O1O1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s6;s3;s7;s8s9;s4s9;s11;;s5s10s13;s12;s12;s13;s13;s15;s16;s17;s18;s1s19s20;s2s21s22;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 14.546772 0.000000 8.724354 8.324273 0.000000 6.861048 8.717330 4.576512 0.000000 7.719087 6.828629 4.521783 3.106056 0.000000 6.830074 10.460080 2.570707 4.076824 5.275221 0.000000 7.184993 9.237744 1.718038 3.416151 4.159636 1.254900 0.000000 9.068130 7.034722 1.365426 4.285777 3.559247 3.596600 2.442228 0.000000 6.995477 8.436897 2.389729 2.378999 2.886878 2.436193 1.344101 2.329517 0.000000 8.188549 7.064825 2.233306 3.099026 2.359006 3.548654 2.296591 1.351029 1.447277 0.000000 6.100771 9.088627 3.877939 1.261404 2.946689 3.149320 2.513696 3.777421 1.522434 2.644685 0.000000 4.619384 10.347883 4.771927 2.423873 3.768617 3.433804 3.209371 4.870827 2.587823 3.823652 1.482045 0.000000 10.014802 4.626932 4.437091 4.471091 2.417246 6.147578 4.896945 3.100044 3.917480 2.607228 4.570657 5.769531 0.000000 8.556486 6.112833 3.666635 3.315445 1.271824 4.939571 3.712689 2.516210 2.588817 1.500201 3.184853 4.308997 1.488054 0.000000 4.092486 10.871177 4.713101 3.699425 4.254703 3.315248 3.256370 4.975744 2.984671 4.153758 2.540263 1.420726 6.249682 4.764833 0.000000 4.091922 11.214869 6.108141 2.873643 4.667034 4.565872 4.499853 6.185696 3.874473 5.066356 2.494710 1.422687 6.760186 5.365374 2.456636 0.000000 11.054600 4.097450 4.309727 5.195545 3.715520 6.364802 5.151114 3.017206 4.448676 3.068530 5.334387 6.655150 1.422744 2.566390 7.129264 7.702281 0.000000 10.508896 4.092466 5.799460 5.271389 2.822818 7.399523 6.157168 4.463305 5.066276 3.871380 5.469348 6.529700 1.423949 2.484628 7.022520 7.374034 2.455240 0.000000 2.784342 12.144805 5.995795 4.874617 5.423503 4.372041 4.548804 6.329569 4.390442 5.542249 3.825592 2.455522 7.546808 6.069375 1.407889 2.836142 8.487980 8.212616 0.000000 2.787133 12.455275 7.148596 4.276943 5.755504 5.384729 5.510566 7.322920 5.039802 6.258367 3.794154 2.456271 7.977140 6.554131 2.837857 1.405509 8.976721 8.517672 2.470768 0.000000 12.394481 2.786623 5.582060 6.445897 4.871757 7.733300 6.534861 4.328015 5.855530 4.476361 6.689498 8.016730 2.458114 3.845966 8.510374 9.012263 1.409356 2.831508 9.855344 10.293766 0.000000 11.904830 2.788175 6.802973 6.506612 4.226204 8.607346 7.356314 5.440339 6.338419 5.062579 6.796656 7.910292 2.461060 3.791444 8.418197 8.729930 2.839573 1.405235 9.615190 9.891566 2.468120 0.000000 1.814220 12.863295 7.076851 5.079585 6.055631 5.279783 5.505462 7.359959 5.221171 6.432220 4.286628 2.805164 8.299994 6.831022 2.424129 2.423091 9.301428 8.872311 1.410288 1.412571 10.650881 10.273603 0.000000 12.760081 1.815736 6.687658 6.993877 5.051597 8.729623 7.493752 5.360552 6.645870 5.281036 7.299535 8.545029 2.811196 4.297382 9.056875 9.447087 2.427344 2.421913 10.337263 10.682844 1.409324 1.412178 11.066180 0.000000 4.946208 10.401957 3.933433 4.034336 4.070505 2.910749 2.716361 4.241486 2.628456 3.625578 2.782363 2.190444 5.819949 4.380490 1.094824 3.453801 6.609477 6.678074 2.161898 3.932526 7.988787 8.043416 3.414044 8.598049 0.000000 4.964850 11.006870 6.470939 2.540009 4.786942 5.067643 4.919392 6.447849 4.181663 5.269853 2.675617 2.172741 6.732253 5.451099 3.441196 1.094632 7.637626 7.299566 3.930566 2.177937 8.884645 8.592647 3.424871 9.289377 4.350328 0.000000 10.919642 4.948716 3.501783 5.048815 4.077273 5.656129 4.506193 2.357210 4.041378 2.745078 5.102927 6.457485 2.190157 2.818575 6.896932 7.569177 1.092553 3.451294 8.287187 8.856407 2.162097 3.932082 9.148727 3.414657 6.327374 7.538325 0.000000 9.879948 4.965516 6.215233 5.147940 2.458753 7.531716 6.328357 4.948289 5.135512 4.140225 5.310164 6.185305 2.170346 2.648398 6.660147 6.924932 3.438777 1.094569 7.740487 7.972233 3.925851 2.177576 8.319246 3.423754 6.415806 6.879588 4.346950 0.000000 2.911959 12.667813 6.320304 5.841583 6.063457 4.785084 5.032167 6.728827 5.035624 6.093897 4.718446 3.451615 8.110910 6.663101 2.181798 3.929163 9.027510 8.772772 1.093143 3.456222 10.384580 10.159774 2.177831 10.872372 2.500487 5.023641 8.810654 8.304291 0.000000 2.915950 13.189935 8.162759 4.949800 6.582316 6.347094 6.508233 8.316775 6.012203 7.213165 4.674173 3.453054 8.807980 7.429390 3.931116 2.180554 9.826174 9.272984 3.456147 1.093374 11.109853 10.618885 2.180174 11.447412 5.025727 2.527398 9.738132 8.684182 4.350874 0.000000 13.223244 2.915451 5.888502 7.160859 5.847091 8.141204 7.002956 4.764388 6.485667 5.138207 7.410829 8.780146 3.452892 4.742168 9.265414 9.800824 2.180672 3.924776 10.635411 11.106670 1.093356 3.454463 11.461725 2.177417 8.702986 9.658729 2.497961 5.019166 11.149292 11.932346 0.000000 12.405432 2.917548 7.831023 7.258457 4.882712 9.563482 8.316209 6.469071 7.242226 6.021659 7.581702 8.609111 3.456800 4.664468 9.116105 9.340676 3.932860 2.180258 10.240876 10.443624 3.454285 1.093375 10.838334 2.180382 8.791228 9.182771 5.025321 2.526924 10.778008 11.117729 4.350377 0.000000 C16H8Cl2N2O4 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 0 355.08819999999974 AuxInfo=1/0/N:15,16,17,18,19,20,21,22,12,13,23,24,9,10,11,14,1,2,7,8,4,5,6,3/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2,21.1,22.1,23.1,24.1/rA:32ClClO1O1O1O1N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s6;s3;s7;s8s9;s4s9;s11;;s5s10s13;s12;s12;s13;s13;s15;s16;s17;s18;s1s19s20;s2s21s22;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4965247 0.0729870 0.0671114 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= 14196 NPrTT= 72916 LenC2= 11099 LenP2D= 34831. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 7.48D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 241 242 242 242 242 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1942.94460329089 -1941.25243141169 1.692171879196 -1941.95018455072 -0.697753139028 -1942.32674759589 -0.376563045166 -1943.36413891635 -1.037391320459 -1943.19491585045 0.169223065900 -1943.40228804509 -0.207372194647 -1943.44281023243 -0.040522187339 -1943.44386137887 -0.001051146442 -1943.44494758353 -0.001086204652 -1943.44499084507 -0.000043261539 -1943.44499806499 -0.000007219928 -1943.44506846548 -0.000070400487 -1943.44506951225 -0.000001046771 -1943.44505968720 0.000009825052 -1943.44507077471 -0.000011087508 -1943.44507325693 -0.000002482219 -1943.44507337814 -0.000000121212 -1943.44507338350 -0.000000005356 -1943.44507338423 -0.000000000731 -1943.44507338428 -0.000000000055 -1943.44507338435 -0.000000000066 -1943.44507338 22 1.936220080014e+03 -8.689128922796e+03 2.752153167763e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 244270 IEndB= 244270 NGot= 402653184 MDV= 402499811 LenX= 402499811 LenY= 402425386 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. 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= 402652588 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 99 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 99 NMatS0= 99 NMatT0= 0 NMatD0= 99 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.67D-14 1.01D-09 XBig12= 1.30D+03 1.30D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.67D-14 1.01D-09 XBig12= 2.59D+03 1.44D+01. 96 vectors produced by pass 2 Test12= 1.67D-14 1.01D-09 XBig12= 1.11D+01 4.53D-01. 96 vectors produced by pass 3 Test12= 1.67D-14 1.01D-09 XBig12= 1.24D-02 9.43D-03. 93 vectors produced by pass 4 Test12= 1.67D-14 1.01D-09 XBig12= 6.10D-06 1.65D-04. 34 vectors produced by pass 5 Test12= 1.67D-14 1.01D-09 XBig12= 9.18D-10 2.27D-06. 3 vectors produced by pass 6 Test12= 1.67D-14 1.01D-09 XBig12= 2.70D-13 4.38D-08. 1 vectors produced by pass 7 Test12= 1.67D-14 1.01D-09 XBig12= 6.36D-16 1.58D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 515 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 251.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 418.988 -7.638 199.787 -14.073 -7.798 134.239 830.752 -20.287 493.630 -34.208 -48.539 299.419 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4021.600S 2018-04-24T18:49:36.000+02:00 -100.72761 -100.72377 -18.88430 -18.84921 -18.79630 -18.78679 -14.19874 -14.11241 -10.03923 -10.02906 -10.01135 -10.00169 -10.00029 -9.99552 -9.95599 -9.95328 -9.95104 -9.94909 -9.94863 -9.94791 -9.94515 -9.94391 -9.94377 -9.94198 -9.20659 -9.20276 -7.03236 -7.02851 -7.01883 -7.01803 -7.01500 -7.01423 -1.11594 -1.06220 -0.99397 -0.98164 -0.86091 -0.83965 -0.83492 -0.81383 -0.79330 -0.78660 -0.72189 -0.71691 -0.71513 -0.70910 -0.65105 -0.64015 -0.60004 -0.59423 -0.58797 -0.58035 -0.54898 -0.53789 -0.50882 -0.50627 -0.47973 -0.47629 -0.46096 -0.45628 -0.44768 -0.44308 -0.42715 -0.42392 -0.41799 -0.41595 -0.41240 -0.40456 -0.40111 -0.39850 -0.38836 -0.38785 -0.36953 -0.36524 -0.36442 -0.36111 -0.35314 -0.34583 -0.33815 -0.31339 -0.31053 -0.29798 -0.29102 -0.28751 -0.27346 -0.26826 -0.26287 -0.25430 -0.25052 -0.24709 -0.24367 -0.24124 -0.14477 -0.13847 -0.12910 -0.11139 -0.07668 -0.07186 -0.06243 -0.03575 -0.03413 -0.03108 0.00095 0.04009 0.07016 0.07473 0.07887 0.08137 0.09217 0.10390 0.12364 0.12690 0.12852 0.13231 0.13621 0.14063 0.14798 0.15545 0.16432 0.17805 0.18903 0.19053 0.19722 0.20962 0.21821 0.23153 0.23646 0.24347 0.24740 0.25007 0.25847 0.27006 0.27714 0.28186 0.28769 0.28965 0.30051 0.30527 0.30911 0.31572 0.31936 0.32774 0.32981 0.33541 0.33684 0.34243 0.35018 0.35068 0.35793 0.36049 0.36555 0.37010 0.37709 0.38203 0.38521 0.38851 0.39212 0.39418 0.40322 0.41077 0.41559 0.41854 0.43360 0.45124 0.45592 0.46203 0.46756 0.47587 0.48102 0.48308 0.49026 0.49499 0.50926 0.51031 0.52211 0.53434 0.55077 0.57179 0.58017 0.58482 0.58796 0.59812 0.60352 0.60808 0.62351 0.62897 0.63999 0.66205 0.66563 0.67119 0.68098 0.69747 0.70526 0.70910 0.71787 0.73678 0.74355 0.75557 0.76899 0.77545 0.79674 0.80478 0.81396 0.83438 0.84922 0.86325 0.86661 0.87281 0.90149 0.90575 0.91185 0.93679 0.94883 0.95690 0.96885 0.97490 0.99017 0.99856 1.02022 1.02644 1.03980 1.04564 1.08616 1.09674 1.14025 1.14464 1.16794 1.18422 1.23254 1.24285 1.27941 1.32234 1.34436 1.40753 1.43991 1.44862 1.61451 1.68576 1.69592 1.72360 5.85093 5.85457 5.88367 5.88589 5.88738 5.88979 8.78413 8.79287 22.20961 22.33698 22.43342 22.47755 22.51169 22.53189 22.53682 22.55071 22.56673 22.64197 22.64989 22.66065 22.66973 22.67533 22.73990 22.74648 31.34272 31.44177 41.40932 41.49416 41.51898 41.52900 217.68598 217.69540 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 Cl O O O O N N C C C C C C C C C C C C C C C C H H H H H H H H -0.022222 -0.028254 -0.119172 -0.169276 -0.204729 -0.158320 -0.043961 -0.014418 0.150028 -0.049238 0.086831 0.366833 0.331158 0.086431 -0.292586 -0.349098 -0.303421 -0.344035 -0.214228 -0.203366 -0.221436 -0.210351 -0.112545 -0.110435 0.251798 0.281508 0.273320 0.283928 0.264948 0.266126 0.263740 0.264444 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 24 Cl Cl O O O O N N C C C C C C C C C C C C C C C C -0.022222 -0.028254 -0.119172 -0.169276 -0.204729 -0.158320 -0.043961 -0.014418 0.150028 -0.049238 0.086831 0.366833 0.331158 0.086431 -0.040788 -0.067590 -0.030101 -0.060107 0.050720 0.062760 0.042304 0.054093 -0.112545 -0.110435 0.00000 7.58652576e-02 -4.42324922e-01 -2.43426765e-01 4.18988013e+02 -7.63770257e+00 1.99787177e+02 -1.40733320e+01 -7.79835287e+00 1.34238658e+02 -3.9323 -0.0020 0.0015 0.0015 1.5029 5.8236 10.7323 22.5526 33.2011 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 10.6249 22.4971 33.1957 45.5225 57.8994 75.8989 86.1967 94.7428 119.1658 132.4029 176.7697 190.1057 215.0094 247.6547 254.3348 269.4215 296.8321 301.0106 312.5379 325.5301 344.2466 382.0268 404.7367 405.7980 441.9967 464.9266 471.6377 476.6603 503.6786 529.4599 555.1834 612.7218 621.5145 626.4471 652.0099 677.8103 689.8719 708.7212 716.0807 733.9402 752.3522 766.5554 830.6520 831.7426 847.4359 852.8259 857.8664 904.9410 965.1118 966.8851 987.9894 990.5941 998.3736 1000.6578 1018.7148 1072.3060 1073.5273 1095.7609 1115.2078 1115.7891 1183.7783 1189.9822 1204.2081 1238.7421 1290.9110 1296.6964 1299.1548 1368.5489 1374.8504 1385.5359 1400.4396 1405.7467 1414.4685 1475.4568 1475.8611 1528.7961 1559.1214 1576.9952 1585.5793 1596.8198 1599.3902 1631.4730 3152.1862 3157.8037 3158.1782 3166.5198 3177.5750 3177.8820 3180.9913 3185.4094 13.2897 11.3858 4.1666 4.7229 11.5048 10.5800 10.2604 11.7785 12.1241 13.5244 11.2212 11.5329 11.3147 8.7764 9.3023 10.0836 7.6002 7.6777 12.6024 10.5729 9.3536 8.0611 2.8757 2.9024 10.3315 4.4348 5.8888 4.2560 10.4920 7.0942 9.1180 7.7819 7.1842 7.5820 7.4518 9.4131 5.1646 5.5040 7.1259 7.6879 3.9680 4.4107 1.3095 1.3156 3.2338 1.6501 2.3060 7.9425 1.3791 1.3684 1.3697 1.3663 4.3048 3.8615 8.7434 3.3144 2.9157 5.2250 1.3424 1.3506 1.2149 1.1430 4.4757 5.1207 6.2149 1.2583 1.2633 5.1158 4.9629 10.2987 5.2353 4.4239 6.8267 2.4111 2.4485 11.4667 9.7741 7.7987 8.6959 6.2092 6.4655 13.8015 1.0895 1.0889 1.0892 1.0893 1.0970 1.0964 1.0974 1.0971 0.0009 0.0034 0.0027 0.0058 0.0227 0.0359 0.0449 0.0623 0.1014 0.1397 0.2066 0.2456 0.3082 0.3171 0.3545 0.4313 0.3945 0.4099 0.7253 0.6601 0.6531 0.6932 0.2775 0.2816 1.1892 0.5648 0.7718 0.5697 1.5682 1.1717 1.6559 1.7213 1.6351 1.7531 1.8665 2.5480 1.4482 1.6288 2.1528 2.4399 1.3233 1.5270 0.5323 0.5362 1.3683 0.7071 0.9999 3.8322 0.7569 0.7537 0.7877 0.7899 2.5281 2.2781 5.3461 2.2454 1.9798 3.6963 0.9836 0.9907 1.0031 0.9536 3.8240 4.6296 6.1020 1.2466 1.2563 5.6453 5.5270 11.6485 6.0495 5.1508 8.0473 3.0925 3.1423 15.7902 13.9987 11.4270 12.8807 9.3282 9.7446 21.6439 6.3780 6.3976 6.4010 6.4355 6.5259 6.5237 6.5425 6.5588 0.4394 0.2190 0.0885 0.1424 0.0288 1.7689 2.3821 2.8073 0.5771 1.3591 6.0556 11.3948 3.5952 3.9336 2.2832 3.0085 0.7308 0.9485 37.3950 3.1551 4.6687 1.5618 0.0308 0.3768 4.0637 2.9893 31.1038 13.4300 13.9425 62.0294 8.9642 12.0711 3.0130 5.3973 5.3864 26.6608 16.2233 1.7431 0.6024 22.2812 37.1466 26.6312 4.6408 8.5248 158.2628 46.7698 151.0475 76.8583 1.2340 1.1612 1.4246 1.8352 62.5334 3.4592 27.8281 136.6200 43.2749 8.1886 12.2862 11.8020 39.3576 35.7903 8.6208 78.7901 490.3571 2.0239 5.7776 1.6237 16.3982 105.5748 2.8494 36.4183 133.0305 52.8488 6.7512 302.0740 192.1946 33.7128 138.2616 179.1406 89.6673 238.3422 4.8172 0.3514 0.1897 0.7486 3.1676 2.4087 1.0542 1.6306 17 17 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.17 0.19 0.19 -0.06 0.12 0.21 0.02 -0.07 -0.04 -0.10 -0.24 -0.20 -0.09 -0.06 -0.27 0.02 -0.13 -0.05 0.01 -0.11 -0.07 0.00 -0.05 -0.07 -0.01 -0.11 -0.10 -0.02 -0.07 -0.10 -0.04 -0.14 -0.13 0.01 -0.06 -0.05 -0.05 -0.01 -0.07 -0.05 -0.05 -0.15 0.07 0.00 -0.01 0.00 -0.04 -0.02 0.00 -0.01 0.08 -0.11 0.03 -0.13 0.12 0.07 0.06 0.04 0.03 0.05 0.00 0.03 0.16 -0.12 0.07 -0.05 0.10 0.09 0.09 -0.06 0.07 0.10 0.09 -0.02 -0.04 -0.05 -0.09 -0.05 0.05 -0.04 0.13 -0.15 0.03 -0.24 0.17 0.11 0.09 0.03 0.05 0.08 0.04 0.03 0.28 -0.16 0.10 -0.09 -0.09 -0.18 0.08 0.10 -0.17 0.20 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