Gaussian 09 GINC-KIMIK2025 CBGUSER 000251775 EM64L-G09RevD.01 8-Feb-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 287.0572999999998 0 1 AuxInfo=1/0/N:13,15,17,18,10,11,12,16,7,8,14,9,19,1,2,6,5,3,4/E:(3,4)(5,6)(14,15)/CRV:1.3,2.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1/rA:33ClClOO1NNC3C3C3CCC3C3C3C3C3CCC3HHHHHHHHHHHHHH/rB:;;;;;s5;;s6s8;s5;s5;s7s8;s7;s8;s9s13;s6s14;s1s10;s2s11;s3s4s14;s10;s10;s11;s11;s12;s13;s15;s6;s16;s17;s17;s18;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31616.inp" -scrdir="/scratch/" chk=000251775.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000251775 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 35 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 10 10 10 11 11 11 12 13 13 14 14 15 16 17 17 18 18 17 18 19 33 19 7 10 11 9 16 27 12 13 9 12 14 15 17 20 21 18 22 23 24 15 25 16 19 26 28 29 30 31 32 1.792 1.7937 1.3915 0.9914 1.2134 1.4029 1.4792 1.4798 1.4218 1.3826 1.0023 1.4063 1.4382 1.4356 1.395 1.4455 1.4022 1.5312 1.1171 1.1181 1.5293 1.1199 1.1176 1.0894 1.382 1.0872 1.4032 1.4406 1.0876 1.0828 1.1055 1.1082 1.1067 1.1087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 19 7 7 10 9 9 16 5 5 12 9 9 12 6 6 8 5 5 5 17 17 20 5 5 5 18 18 22 7 7 8 7 7 15 8 8 16 9 9 13 6 6 14 1 1 1 10 10 29 2 2 2 11 11 31 3 3 4 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 33 10 11 11 16 27 27 12 13 13 12 14 14 8 15 15 17 20 21 20 21 21 18 22 23 22 23 23 8 24 24 15 25 25 16 19 19 13 26 26 14 28 28 10 29 30 29 30 30 11 31 32 31 32 32 4 14 14 111.8153 121.8608 121.0869 116.3983 108.7529 124.5755 126.6716 120.2657 119.7294 119.9859 120.4995 106.5277 132.9726 107.5384 131.3931 121.0685 111.168 110.4298 109.8945 109.4754 110.4695 105.2428 112.9639 109.0767 109.0844 109.18 110.7706 105.4818 118.6562 123.1244 118.2157 121.6828 119.4611 118.856 107.6498 124.8746 127.4755 118.1066 120.8923 121.0011 109.5309 123.3412 127.1278 109.9533 107.1713 107.2489 111.5109 112.0717 108.6743 110.1238 107.2446 107.36 111.3976 112.3297 108.1687 118.0244 111.1226 130.8528 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 33 33 10 10 11 11 7 7 7 11 11 11 7 7 7 10 10 10 16 16 27 27 9 9 27 27 5 5 13 13 5 5 12 12 12 12 14 14 9 9 14 14 9 9 12 12 6 6 8 8 5 5 5 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 7 7 25 25 8 8 19 19 8 8 16 16 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 19 19 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 16 16 16 16 12 12 12 12 13 13 13 13 9 9 9 9 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 15 15 15 15 16 16 16 16 19 19 19 19 4 14 12 13 12 13 17 20 21 17 20 21 18 22 23 18 22 23 8 15 8 15 14 28 14 28 8 24 8 24 15 25 15 25 6 15 6 15 7 24 7 24 16 19 16 19 13 26 13 26 1 29 30 1 29 30 1 29 30 2 31 32 2 31 32 2 31 32 9 26 9 26 6 28 6 28 3 4 3 4 -0.1376 179.9874 -174.3609 7.2268 -3.9653 177.6225 -90.4604 31.2592 146.9276 98.7184 -139.5619 -23.8936 -77.0735 44.5331 159.2742 93.8239 -144.5695 -29.8284 0.0602 -179.8325 -179.9254 0.1819 0.034 -179.9952 -179.9808 -0.01 -178.1484 1.1326 0.2597 179.5408 178.1504 -1.985 -0.2664 179.5983 -179.9818 -0.0758 -0.127 179.779 -0.0952 -179.4119 -179.9049 0.7783 0.1476 -179.7133 179.9766 0.1157 179.9559 -0.0265 0.0754 -179.907 -81.3927 159.8772 37.7914 156.3331 37.603 -84.4828 40.8869 -77.8433 160.0709 -79.3804 161.759 40.2257 159.0712 40.2106 -81.3226 43.3371 -75.5235 162.9432 0.0936 -179.924 -179.7718 0.2105 -0.114 179.9166 179.7422 -0.2272 -179.2565 0.8894 0.9105 -178.9436 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 182 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 56384 LenC2= 9762 LenP2D= 30957. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 3.04D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00351 0.00357 0.00524 0.00928 0.00985 0.01552 0.01615 0.01641 0.01657 0.01705 0.01734 0.01744 0.01804 0.01836 0.01896 0.01947 0.01991 0.02021 0.02132 0.02196 0.02520 0.02685 0.04520 0.04609 0.04936 0.05407 0.05424 0.05446 0.05662 0.05763 0.09594 0.09712 0.13184 0.13552 0.14625 0.15919 0.15998 0.16000 0.16000 0.16004 0.16038 0.16092 0.16106 0.16234 0.20035 0.21214 0.22388 0.22418 0.22508 0.22930 0.23225 0.23724 0.24658 0.24854 0.24989 0.25008 0.25152 0.25900 0.26317 0.26717 0.29415 0.29978 0.31646 0.31807 0.31954 0.32078 0.32785 0.32922 0.32962 0.33094 0.34022 0.34686 0.34937 0.35102 0.35176 0.35605 0.35692 0.36768 0.38801 0.39643 0.40438 0.41083 0.43222 0.43904 0.45034 0.45412 0.46947 0.47113 0.47368 0.48279 0.49282 0.51698 0.94000 RFO step: Lambda=-1.32944602D-06. 1 2 3 0.00226248 0.00000325 0.00000000 0.00000177 0.00000086 0.00000086 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 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 3.58100 3.58736 2.67402 1.87883 2.38493 2.66864 2.77246 2.77605 2.66810 2.61637 1.92410 2.69341 2.72665 2.70649 2.66654 2.75393 2.65957 2.90461 2.09771 2.08350 2.90113 2.09681 2.08378 2.06234 2.65801 2.06534 2.65716 2.74444 2.07009 2.05493 2.08190 2.07732 2.08079 2.07631 1.88388 2.12162 2.10362 2.05794 1.91377 2.18473 2.18468 2.10909 2.10437 2.06972 2.10327 1.86191 2.31801 1.87392 2.29514 2.11412 2.00419 1.92601 1.89491 1.88089 1.90842 1.84262 2.00388 1.91998 1.89738 1.87779 1.91141 1.84700 2.08479 2.14281 2.05558 2.13374 2.09803 2.05141 1.87209 2.19960 2.21148 2.06071 2.12944 2.09303 1.90308 2.13813 2.24198 1.93300 1.83578 1.83110 1.94763 1.97014 1.93804 1.93230 1.83454 1.83248 1.94682 1.97413 1.93516 2.10956 1.96585 2.20777 -0.00005 -3.13860 3.13408 -0.00591 -0.00339 3.13980 -1.35921 0.77051 2.78216 1.77836 -2.37511 -0.36346 -1.36669 0.75407 2.76908 1.77888 -2.38354 -0.36853 0.00227 -3.13631 3.14138 0.00280 -0.00007 3.14050 -3.13918 0.00139 -3.13595 0.00512 0.00407 -3.13805 3.13721 -0.00827 -0.00281 3.13489 3.14080 -0.00342 -0.00349 3.13547 -0.00109 3.14101 -3.13916 0.00294 0.00346 -3.13367 -3.14130 0.00476 -3.14028 -0.00076 0.00466 -3.13900 -1.18814 3.05619 0.85912 2.94106 0.90221 -1.29486 0.94639 -1.09246 2.99366 -1.19601 3.05081 0.85511 2.94357 0.90721 -1.28849 0.94387 -1.09249 2.99499 -0.00155 -3.14111 -3.13935 0.00427 -0.00213 3.14057 3.13496 -0.00552 -3.13509 0.00975 0.01182 -3.12652 -0.00004 0.00002 0.00007 0.00005 0.00021 0.00017 -0.00012 0.00003 -0.00003 -0.00003 0.00003 0.00019 -0.00003 -0.00006 0.00003 0.00000 -0.00004 0.00006 0.00006 -0.00001 0.00003 -0.00007 0.00001 -0.00011 0.00004 0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00004 0.00000 -0.00003 -0.00002 -0.00008 -0.00031 0.00034 -0.00004 0.00002 0.00002 -0.00003 0.00043 -0.00033 -0.00010 0.00001 -0.00004 0.00002 0.00003 -0.00005 0.00002 0.00003 -0.00004 -0.00001 0.00002 -0.00003 0.00003 -0.00008 0.00002 0.00004 0.00008 -0.00003 -0.00001 0.00001 0.00004 -0.00005 0.00006 -0.00005 -0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00004 0.00000 0.00004 -0.00004 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00007 0.00003 0.00002 0.00004 0.00000 -0.00001 0.00003 0.00001 -0.00004 0.00003 -0.00003 0.00001 -0.00007 0.00001 -0.00006 -0.00004 -0.00003 -0.00002 -0.00004 -0.00003 -0.00002 -0.00004 0.00002 0.00003 -0.00003 0.00002 0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00005 -0.00004 0.00002 0.00003 0.00005 0.00003 -0.00002 -0.00004 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00002 0.00003 0.00001 0.00000 0.00000 -0.00002 0.00003 0.00002 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00003 0.00001 0.00000 0.00003 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00004 0.00003 -0.00004 0.00028 0.00031 -0.00009 0.00002 0.00002 0.00022 -0.00002 -0.00006 0.00002 0.00004 -0.00006 0.00008 -0.00002 0.00001 -0.00008 -0.00004 -0.00004 0.00008 0.00005 0.00003 -0.00003 0.00001 0.00000 -0.00009 -0.00003 -0.00004 0.00000 -0.00013 -0.00004 -0.00003 0.00000 -0.00006 0.00002 -0.00002 0.00013 -0.00011 0.00058 -0.00045 -0.00004 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0.00164 0.00175 0.00167 0.00023 -0.00007 0.00047 0.00017 -0.00006 0.00000 0.00003 0.00009 0.00030 -0.00021 0.00018 -0.00032 -0.00039 -0.00024 0.00018 0.00001 0.00009 -0.00008 -0.00024 0.00015 -0.00006 -0.00010 0.00012 0.00016 -0.00001 -0.00013 0.00017 0.00008 0.00000 -0.00005 0.00007 -0.00007 0.00001 -0.00014 0.00002 -0.00008 0.00010 0.00009 0.00002 0.00018 0.00006 0.00006 -0.00008 0.00009 -0.00010 0.00000 -0.00050 -0.00065 0.00000 0.00064 0.00011 0.00004 -0.00015 0.00050 -0.00048 -0.00002 0.00002 -0.00016 0.00015 0.00008 -0.00017 0.00009 -0.00008 -0.00007 0.00006 -0.00027 0.00024 0.00013 -0.00054 -0.00003 0.00044 0.00019 -0.00002 -0.00001 -0.00007 -0.00004 0.00011 0.00005 -0.00021 0.00016 0.00016 -0.00010 -0.00007 -0.00007 0.00004 0.00002 -0.00019 0.00005 0.00014 -0.00009 0.00027 -0.00002 0.00022 -0.00037 0.00002 -0.00027 0.00010 -0.00013 0.00039 -0.00004 -0.00008 0.00055 -0.00024 -0.00031 0.00105 -0.00093 -0.00259 -0.00399 0.00107 -0.00032 0.00207 0.00161 0.00176 -0.00151 -0.00197 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-0.00009 0.00103 -0.00159 0.00116 -0.00145 3.58089 3.58742 2.67412 1.87886 2.38503 2.66878 2.77220 2.77614 2.66806 2.61630 1.92416 2.69365 2.72662 2.70637 2.66664 2.75397 2.65953 2.90465 2.09783 2.08346 2.90111 2.09668 2.08380 2.06217 2.65808 2.06539 2.65718 2.74449 2.07011 2.05496 2.08182 2.07735 2.08071 2.07629 1.88351 2.12085 2.10419 2.05813 1.91384 2.18479 2.18456 2.11002 2.10362 2.06955 2.10330 1.86178 2.31810 1.87400 2.29503 2.11415 2.00426 1.92584 1.89488 1.88080 1.90848 1.84278 2.00343 1.92016 1.89759 1.87819 1.91119 1.84691 2.08480 2.14293 2.05545 2.13388 2.09782 2.05148 1.87222 2.19953 2.21142 2.06067 2.12949 2.09303 1.90293 2.13815 2.24211 1.93288 1.83585 1.83102 1.94774 1.97009 1.93810 1.93203 1.83460 1.83235 1.94711 1.97413 1.93518 2.10985 1.96574 2.20759 0.00117 -3.13983 3.13247 -0.00993 -0.00254 3.13824 -1.35906 0.77046 2.78220 1.77612 -2.37755 -0.36580 -1.36614 0.75497 2.77008 1.78180 -2.38028 -0.36517 0.00194 -3.13626 3.14122 0.00301 0.00037 3.14059 -3.13891 0.00131 -3.13754 0.00365 0.00485 -3.13715 3.13875 -0.00734 -0.00363 3.13346 3.14103 -0.00352 -0.00338 3.13525 -0.00143 3.14055 -3.13934 0.00265 0.00361 -3.13341 -3.14130 0.00487 -3.14063 -0.00075 0.00474 -3.13857 -1.18672 3.05753 0.86034 2.94272 0.90379 -1.29340 0.94788 -1.09105 2.99493 -1.19618 3.05056 0.85459 2.94317 0.90672 -1.28924 0.94347 -1.09298 2.99424 -0.00117 -3.14108 -3.13837 0.00490 -0.00248 3.14059 3.13450 -0.00562 -3.13406 0.00817 0.01298 -3.12798 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000431 0.000068 0.007955 0.002263 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.533688e-06 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 5 5 6 6 6 7 7 8 8 8 9 10 10 10 11 11 11 12 13 13 14 14 15 16 17 17 18 18 17 18 19 33 19 7 10 11 9 16 27 12 13 9 12 14 15 17 20 21 18 22 23 24 15 25 16 19 26 28 29 30 31 32 1.895 1.8983 1.415 0.9942 1.262 1.4122 1.4671 1.469 1.4119 1.3845 1.0182 1.4253 1.4429 1.4322 1.4111 1.4573 1.4074 1.5371 1.1101 1.1025 1.5352 1.1096 1.1027 1.0913 1.4066 1.0929 1.4061 1.4523 1.0954 1.0874 1.1017 1.0993 1.1011 1.0987 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 19 7 7 10 9 9 16 5 5 12 9 9 12 6 6 8 5 5 5 17 17 20 5 5 5 18 18 22 7 7 8 7 7 15 8 8 16 9 9 13 6 6 14 1 1 1 10 10 29 2 2 2 11 11 31 3 3 4 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 33 10 11 11 16 27 27 12 13 13 12 14 14 8 15 15 17 20 21 20 21 21 18 22 23 22 23 23 8 24 24 15 25 25 16 19 19 13 26 26 14 28 28 10 29 30 29 30 30 11 31 32 31 32 32 4 14 14 107.9381 121.5596 120.5284 117.9116 109.651 125.176 125.1728 120.842 120.5715 118.5864 120.5083 106.6796 132.8119 107.3679 131.5018 121.1301 114.8315 110.3521 108.5701 107.7671 109.3443 105.5741 114.8141 110.0067 108.7121 107.5893 109.5155 105.8255 119.4498 122.7742 117.776 122.2544 120.2082 117.537 107.2628 126.0281 126.7086 118.0702 122.008 119.9217 109.0384 122.5058 128.4558 110.7527 105.1823 104.9142 111.5908 112.8807 111.0416 110.7125 105.1112 104.9932 111.5446 113.1094 110.8764 120.8689 112.6346 126.4962 -DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 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 33 33 10 10 11 11 7 7 7 11 11 11 7 7 7 10 10 10 16 16 27 27 9 9 27 27 5 5 13 13 5 5 12 12 12 12 14 14 9 9 14 14 9 9 12 12 6 6 8 8 5 5 5 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 7 7 25 25 8 8 19 19 8 8 16 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 19 19 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 16 16 16 16 12 12 12 12 13 13 13 13 9 9 9 9 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 15 15 15 15 16 16 16 16 19 19 19 4 14 12 13 12 13 17 20 21 17 20 21 18 22 23 18 22 23 8 15 8 15 14 28 14 28 8 24 8 24 15 25 15 25 6 15 6 15 7 24 7 24 16 19 16 19 13 26 13 26 1 29 30 1 29 30 1 29 30 2 31 32 2 31 32 2 31 32 9 26 9 26 6 28 6 28 3 4 3 -0.0029 -179.8284 179.5694 -0.3387 -0.1943 179.8976 -77.8769 44.1467 159.4058 101.8928 -136.0836 -20.8245 -78.3056 43.2053 158.6567 101.9223 -136.5669 -21.1155 0.1303 -179.6975 179.988 0.1602 -0.0039 179.9374 -179.8616 0.0797 -179.6766 0.2931 0.2333 -179.7969 179.749 -0.4739 -0.1612 179.6159 179.9545 -0.1962 -0.2 179.6493 -0.0624 179.9664 -179.8606 0.1682 0.1984 -179.546 -179.9831 0.2725 -179.9249 -0.0437 0.2671 -179.8517 -68.0757 175.1068 49.2242 168.5104 51.6928 -74.1898 54.2243 -62.5932 171.5241 -68.5264 174.7987 48.9941 168.6543 51.9793 -73.8252 54.0797 -62.5952 171.6002 -0.0888 -179.9726 -179.8715 0.2447 -0.1219 179.9414 179.6203 -0.3164 -179.6275 0.5588 0.677 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 287.0572999999998 AuxInfo=1/0/N:13,15,17,18,10,11,12,16,7,8,14,9,19,1,2,6,5,3,4/E:(3,4)(5,6)(14,15)/CRV:1.3,2.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1/rA:33ClClOO1NNC3C3C3CCC3C3C3C3C3CCC3HHHHHHHHHHHHHH/rB:;;;;;s5;;s6s8;s5;s5;s7s8;s7;s8;s9s13;s6s14;s1s10;s2s11;s3s4s14;s10;s10;s11;s11;s12;s13;s15;s6;s16;s17;s17;s18;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.923632 0.000000 9.778419 8.580338 0.000000 8.019276 6.635001 2.234989 0.000000 3.348124 3.356567 6.967499 5.313192 0.000000 8.390050 8.090071 4.156231 4.686803 5.596898 0.000000 4.491727 4.350567 5.937042 4.603152 1.402935 4.195523 0.000000 6.680153 6.087645 3.719496 3.072549 3.697808 2.304884 2.409467 0.000000 7.022918 6.818279 4.603903 4.427196 4.200242 1.421776 2.798054 1.435586 0.000000 2.725488 3.481452 8.374144 6.782820 1.479219 6.540050 2.519362 4.928112 5.118978 0.000000 3.539852 2.728350 6.932124 4.961428 1.479839 6.448016 2.510400 4.272583 5.144557 2.514858 0.000000 5.492682 4.836455 4.574864 3.212575 2.436138 3.627301 1.406321 1.395043 2.457625 3.802349 2.877595 0.000000 5.010368 5.339311 6.513133 5.590249 2.457208 3.766290 1.438212 2.794205 2.387945 2.901277 3.824196 2.463315 0.000000 7.961368 7.129755 2.335881 2.415410 5.029787 2.275456 3.818874 1.445534 2.308933 6.330299 5.369226 2.604787 4.208189 0.000000 6.293762 6.501448 5.972302 5.536437 3.729595 2.573757 2.463004 2.470805 1.402238 4.282450 4.972980 2.867255 1.382038 3.646810 0.000000 8.866253 8.237332 2.801885 3.696157 5.981147 1.382625 4.642293 2.299653 2.279704 7.136080 6.544370 3.677298 4.615553 1.403163 3.657671 0.000000 1.791967 4.785353 9.082024 7.558703 2.483609 7.075173 3.342704 5.629126 5.692705 1.531168 3.406771 4.601451 3.475168 7.021208 4.761077 7.746777 0.000000 4.821540 1.793734 6.906427 4.894925 2.508920 6.796818 3.242590 4.624210 5.586169 3.385696 1.529320 3.338446 4.519994 5.556439 5.550393 6.769976 4.616278 0.000000 8.429422 7.263430 1.391520 1.213362 5.589090 3.674554 4.610967 2.558547 3.703189 7.009491 5.547918 3.224184 5.319686 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4.680689 4.742197 2.080386 3.621801 0.000000 4.546049 5.380512 7.685952 6.621227 2.724599 4.693374 2.205285 3.902555 3.393260 2.561564 4.188790 3.460770 1.092929 5.326526 2.143436 5.667249 2.840808 5.010229 6.457948 2.081891 3.606711 4.642389 4.718061 4.397783 0.000000 6.636379 7.261200 6.827577 6.540293 4.650160 2.926416 3.481701 3.476761 2.194324 4.940146 5.962178 3.971480 2.171534 4.510549 1.095447 4.226374 5.122286 6.605018 5.919443 4.470568 5.990396 6.110614 6.725614 5.061905 2.458348 0.000000 8.674676 8.802078 4.968115 5.677139 6.393753 1.018189 4.986477 3.274410 2.164835 7.186817 7.330980 4.559722 4.300421 3.252002 2.939437 2.139559 7.504188 7.731995 4.616775 6.916024 8.190656 7.130033 8.293401 5.422146 5.067173 2.912632 0.000000 9.554372 9.165515 2.703618 4.223741 7.113534 2.171983 5.775610 3.369943 3.319551 8.266829 7.598624 4.741441 5.710283 2.249771 4.662409 1.087421 8.751410 7.767982 2.967024 8.233470 9.143309 7.129782 8.637968 5.156131 6.712733 5.098320 2.556813 0.000000 2.428619 5.506709 10.148436 8.587020 3.476564 7.780841 4.236116 6.539949 6.433732 2.196021 4.426511 5.583577 4.105675 7.967186 5.344547 8.587846 1.101695 5.588975 8.799969 2.455230 2.544766 5.051305 4.119659 6.088434 3.335376 5.631047 8.222480 9.655631 0.000000 2.423143 5.731440 8.628839 7.245332 2.774271 6.240834 3.057065 5.070800 4.942432 2.210170 3.902864 4.274472 2.868540 6.447756 3.976374 7.014948 1.099273 5.239483 7.334728 2.620032 3.101531 4.211325 3.942468 4.890218 2.398498 4.368936 6.708412 8.059259 1.814329 0.000000 5.504820 2.430228 7.115086 4.862977 3.475690 7.579000 4.219009 5.339851 6.462135 4.426010 2.193366 4.076771 5.586410 6.072391 6.579449 7.385268 5.589401 1.101106 5.832294 5.050185 4.117997 2.451175 2.544764 3.328582 6.055837 7.596125 8.521173 8.284767 6.411911 6.081915 0.000000 5.728050 2.426963 6.169917 4.183224 2.775362 6.083883 3.048082 3.986031 4.984965 3.901231 2.210926 2.859215 4.280020 4.811944 5.120383 6.001737 5.240384 1.098734 4.855501 4.210568 3.939115 2.615834 3.103381 2.409799 4.860138 6.113873 6.982933 6.931234 6.082654 5.543252 1.811601 0.000000 9.893937 8.816867 0.994237 2.372753 7.535366 5.173436 6.625146 4.534201 5.542651 8.971844 7.291972 5.206136 7.327735 3.229012 6.887570 3.829520 9.652681 7.127822 1.964034 9.277945 9.549447 6.554352 8.257573 4.815427 8.418335 7.728650 5.959750 3.675766 10.711098 9.234436 7.143786 6.396855 0.000000 0.4121152 0.1645072 0.1416450 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= 223 223 224 224 224 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 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= 11325 NPrTT= 56384 LenC2= 9749 LenP2D= 30831. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 3.21D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 223 223 223 224 224 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1682.42116430312 -1682.39947000285 0.021694300267 -1682.58952976869 -0.190059765840 -1682.56929334415 0.020236424541 -1682.70913738428 -0.139844040134 -1682.71572831880 -0.006590934517 -1682.71642185496 -0.000693536166 -1682.71670692231 -0.000285067347 -1682.71671634726 -0.000009424953 -1682.71676236223 -0.000046014968 -1682.71676185831 0.000000503918 -1682.71676278815 -0.000000929836 -1682.71676298213 -0.000000193982 -1682.71676304420 -0.000000062068 -1682.71676304898 -0.000000004785 -1682.71676304909 -0.000000000103 -1682.71676304914 -0.000000000055 -1682.71676304909 0.000000000050 -1682.71676305 18 1.677190436988e+03 -7.242957069566e+03 2.244583936232e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 939524096 MDV= 561337145 LenX= 561337145 LenY= 561281948 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.91758213e-01 1.76846432e+00 3.26915505e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 17 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.017541129 -0.022529260 -0.025066081 0.030652307 -0.000759093 0.022184521 -0.030396397 0.009286238 0.002592613 0.054174513 -0.051669198 -0.010600947 0.017134158 -0.008356698 0.004257047 0.014748575 -0.017442207 -0.003813000 0.012886947 0.002397417 -0.002279948 -0.009524462 0.013004493 0.002832403 -0.008161212 -0.002685417 -0.000072558 -0.005048701 0.000767651 0.007123577 -0.006531447 0.004151273 -0.012484377 -0.002001034 -0.008708598 -0.001584952 0.012825064 -0.008058105 -0.001888661 0.006206959 0.005328222 0.000577019 -0.015972859 0.008681519 0.002785667 -0.002460222 -0.001203713 -0.000145655 -0.010554299 0.028662942 0.014910374 -0.031198955 -0.008541759 -0.011148787 -0.040622086 0.034185716 0.007281840 0.000157686 -0.004692324 -0.004359311 -0.006922278 0.005137911 -0.004583988 0.005096518 0.001947267 0.005133241 -0.007515917 0.001915854 0.005554892 0.000350426 -0.001003326 0.000406801 0.001699269 0.003122131 -0.000694368 0.001271984 0.005605040 0.000866119 -0.006545518 0.012584145 0.002545046 -0.003263759 0.001632109 0.000462107 0.000091477 -0.001472470 0.000182020 0.002361311 -0.002037419 0.004795408 0.001464753 0.002328804 -0.000535977 0.003171391 -0.000641841 -0.004975157 0.004884677 -0.000937304 -0.000256927 0.054174513 0.013454252 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1682.73450179082 -1682.73462916986 -0.000127379038 -1682.73462734462 0.000001825235 -1682.73495614343 -0.000328798813 -1682.73495454331 0.000001600122 -1682.73495695879 -0.000002415477 -1682.73495708419 -0.000000125401 -1682.73495711950 -0.000000035313 -1682.73495712185 -0.000000002346 -1682.73495712227 -0.000000000422 -1682.73495712226 0.000000000005 -1682.73495712226 0.000000000008 -1682.73495712 12 1.676486767841e+03 -7.217177620292e+03 2.232149668656e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 939524096 MDV= 561337145 LenX= 561337145 LenY= 561281948 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.688212 -100.683920 -18.795740 -18.750401 -14.064776 -14.024727 -10.026009 -9.960741 -9.954850 -9.954678 -9.951356 -9.949956 -9.945172 -9.943581 -9.918336 -9.916134 -9.915652 -9.909060 -9.897407 -9.166890 -9.162611 -6.992520 -6.988133 -6.979214 -6.978819 -6.974997 -6.974598 -0.998112 -0.917679 -0.915422 -0.875873 -0.775966 -0.772210 -0.758970 -0.733639 -0.696235 -0.687958 -0.667123 -0.643040 -0.612058 -0.590174 -0.578135 -0.556781 -0.537457 -0.511479 -0.497307 -0.467002 -0.462999 -0.449401 -0.439283 -0.425748 -0.416823 -0.401878 -0.398755 -0.397919 -0.393792 -0.384426 -0.380921 -0.369955 -0.369618 -0.362550 -0.359947 -0.346947 -0.333917 -0.328730 -0.327523 -0.314814 -0.304758 -0.264601 -0.261421 -0.256412 -0.253437 -0.252615 -0.249430 -0.241462 -0.222315 -0.199541 -0.165394 -0.071551 -0.044124 -0.030096 -0.025534 -0.008099 0.037278 0.049458 0.056937 0.074630 0.088284 0.093796 0.096401 0.103234 0.110704 0.114455 0.121887 0.125708 0.130071 0.136689 0.148244 0.151301 0.157547 0.166615 0.172479 0.177704 0.180884 0.197093 0.200057 0.203436 0.226663 0.237975 0.241734 0.246137 0.253002 0.255814 0.270693 0.278815 0.289418 0.290286 0.294660 0.304050 0.305730 0.315531 0.325047 0.329738 0.332727 0.339947 0.343532 0.350770 0.360087 0.368045 0.371720 0.380458 0.388631 0.398434 0.408263 0.412915 0.425074 0.437168 0.438712 0.442641 0.451471 0.455038 0.477562 0.479733 0.497251 0.504297 0.515799 0.517692 0.534991 0.547823 0.561320 0.571775 0.589676 0.606505 0.617591 0.624614 0.637288 0.657069 0.666146 0.678388 0.701942 0.703893 0.713552 0.739953 0.741945 0.761404 0.769567 0.777231 0.786551 0.805201 0.806583 0.822553 0.833418 0.845040 0.864008 0.874660 0.893569 0.910422 0.923828 0.936885 0.959572 0.968036 0.977600 0.991430 1.018567 1.042195 1.066819 1.082474 1.108382 1.118949 1.121783 1.128513 1.144028 1.149304 1.152954 1.176002 1.199319 1.205395 1.229774 1.265894 1.300003 1.372840 1.442912 1.448362 1.459390 1.579686 1.617455 1.731826 5.905291 5.909274 5.914023 5.923695 5.939999 5.942851 8.636542 8.690788 22.276006 22.475854 22.485114 22.491554 22.558504 22.579750 22.590192 22.598748 22.623717 22.652574 22.725150 22.752375 22.812958 31.473913 31.568687 41.471632 41.558414 217.506869 217.566890 137.017145 137.017152 29.116529 29.117475 22.045190 22.046969 15.956774 15.957760 15.955235 15.957724 15.957237 15.958139 15.958071 15.953582 15.955047 15.952332 15.952221 15.955127 15.953009 21.398302 21.398288 20.479893 20.480006 20.497105 20.497747 20.497010 20.497661 2.497145 2.795595 1.887837 1.784849 1.873452 2.133767 2.328035 1.677538 2.018605 1.867840 1.721607 1.951134 1.691847 1.595943 1.729629 1.579679 1.618155 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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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74383 1.22404 0.97391 1.01243 1.08106 0.92733 1.80189 1.79453 1.79102 0.22788 0.22831 0.22869 0.90696 0.81465 0.76891 0.96559 0.81408 0.76044 0.74382 1.22405 0.97386 1.01249 1.07989 0.92789 1.79040 1.80240 1.79470 0.22878 0.22776 0.22847 0.76083 0.91397 0.81498 0.73829 0.97790 0.83685 1.13236 0.85939 0.95160 0.89458 1.06215 1.10449 1.27685 0.31155 0.32983 0.52468 1.13252 0.85919 0.97210 0.86402 1.20426 1.13230 1.04017 0.38919 0.29533 0.39189 1.15906 0.83121 0.80339 0.73001 0.93227 0.93706 1.23117 0.03004 0.06727 0.42708 1.15914 0.83114 0.82905 0.72316 0.97954 1.00366 1.13458 0.12878 0.15560 0.44783 1.17440 0.81405 0.76309 0.32343 0.85511 0.91272 0.79998 -0.12264 -0.20960 0.19029 1.17431 0.81373 0.74901 0.49229 0.92366 0.89882 0.79983 -0.08799 -0.12661 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0.25641 0.49248 0.19424 0.50924 0.20501 0.50969 0.23033 0.51042 0.20181 0.50947 0.22536 0.51007 0.19141 0.47451 0.14856 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Cl Cl O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.065556 -0.077319 -0.447483 -0.280985 -0.148558 -0.392475 0.499170 0.156105 0.232210 -0.417692 -0.421610 -0.553251 -0.356798 0.139391 -0.371278 -0.315429 -0.557516 -0.552885 0.089985 0.231329 0.273952 0.246089 0.270745 0.281730 0.222452 0.228291 0.313277 0.285749 0.259978 0.287768 0.265169 0.298522 0.376925 0.00000 -8.07967599e-01 1.80594475e+00 2.99140752e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0536 4.5903 0.7603 5.0859 -116.5433 -107.9411 -138.6481 -0.3698 -0.8546 6.1450 4.5009 13.1031 -17.6039 -0.3698 -0.8546 6.1450 -293.1820 95.4711 7.6693 -101.3599 67.0858 17.6883 -104.1448 20.3864 0.5509 6.7474 -6552.1859 -1911.1661 -1251.7191 381.2288 324.7272 140.1590 244.3089 301.0099 223.7940 -1208.2729 -1500.2328 -573.4191 168.5725 11.9677 81.1065 0 -1682.7349571 4.306E-9 6.734E-5 3.3462759,9.7418243,-13.0881002,-0.2749733,-0.635342,4.5686934 C01 [X(C13H14Cl2N2O2)] -0.8079676 1.8059447 0.2991408 @ -0.000022153 0.000021229 0.000033538 0.000018168 0.000023509 -0.000007816 -0.000108182 0.000094739 -0.000021030 0.000145430 -0.000137305 -0.000088467 0.000223258 -0.000066767 0.000156805 0.000086639 -0.000040494 0.000036003 0.000032399 0.000047443 -0.000232781 0.000003019 0.000011410 0.000006305 -0.000009200 -0.000086849 -0.000009271 -0.000116809 -0.000037602 -0.000000648 -0.000039519 -0.000015894 -0.000165052 -0.000174055 -0.000050913 0.000058107 0.000048953 -0.000070862 0.000052314 0.000050483 0.000035986 -0.000040092 -0.000090330 0.000048259 0.000015268 -0.000058804 0.000014170 -0.000019084 0.000081936 0.000049274 -0.000058931 0.000010488 -0.000072949 0.000012267 -0.000083415 0.000115659 0.000163423 -0.000068801 0.000053878 0.000029255 -0.000011410 -0.000007433 -0.000021021 0.000083271 0.000041069 -0.000001199 0.000026058 -0.000024612 0.000034954 -0.000046565 0.000105289 0.000026401 0.000027280 -0.000011517 0.000040280 0.000013109 -0.000004584 0.000008012 -0.000032161 0.000011892 0.000021444 -0.000009086 0.000018651 0.000009382 -0.000024618 -0.000027281 -0.000012539 0.000001584 -0.000003222 -0.000003533 -0.000006709 0.000023460 0.000005818 0.000018414 -0.000000558 -0.000012283 0.000031328 -0.000057077 -0.000015829 287.0572999999998 AuxInfo=1/0/N:13,15,17,18,10,11,12,16,7,8,14,9,19,1,2,6,5,3,4/E:(3,4)(5,6)(14,15)/CRV:1.3,2.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1/rA:33ClClOO1NNC3C3C3CCC3C3C3C3C3CCC3HHHHHHHHHHHHHH/rB:;;;;;s5;;s6s8;s5;s5;s7s8;s7;s8;s9s13;s6s14;s1s10;s2s11;s3s4s14;s10;s10;s11;s11;s12;s13;s15;s6;s16;s17;s17;s18;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000251775 EM64L-G09RevD.01 8-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H14Cl2N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 287.0572999999998 0 1 AuxInfo=1/0/N:13,15,17,18,10,11,12,16,7,8,14,9,19,1,2,6,5,3,4/E:(3,4)(5,6)(14,15)/CRV:1.3,2.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1/rA:33ClClOO1NNC3C3C3CCC3C3C3C3C3CCC3HHHHHHHHHHHHHH/rB:;;;;;s5;;s6s8;s5;s5;s7s8;s7;s8;s9s13;s6s14;s1s10;s2s11;s3s4s14;s10;s10;s11;s11;s12;s13;s15;s6;s16;s17;s17;s18;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32204.inp" -scrdir="/scratch/" chk=000251775-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 000251775 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 35 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000330 0.000092 0.053093 0.015074 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.298466e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1625.8062305454 234 536 234 78 78 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 287.0572999999998 AuxInfo=1/0/N:13,15,17,18,10,11,12,16,7,8,14,9,19,1,2,6,5,3,4/E:(3,4)(5,6)(14,15)/CRV:1.3,2.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1/rA:33ClClOO1NNC3C3C3CCC3C3C3C3C3CCC3HHHHHHHHHHHHHH/rB:;;;;;s5;;s6s8;s5;s5;s7s8;s7;s8;s9s13;s6s14;s1s10;s2s11;s3s4s14;s10;s10;s11;s11;s12;s13;s15;s6;s16;s17;s17;s18;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.481739 0.000000 9.498806 8.592859 0.000000 7.704321 6.576707 2.329727 0.000000 3.336101 3.341780 7.072198 5.304140 0.000000 8.039032 8.010658 4.199546 4.689957 5.637261 0.000000 4.300052 4.308813 6.035369 4.593551 1.412183 4.226600 0.000000 6.389577 6.046806 3.784024 3.064503 3.747324 2.291708 2.449535 0.000000 6.721118 6.759129 4.661085 4.422286 4.250873 1.411897 2.838923 1.432212 0.000000 2.831545 3.581367 8.467727 6.765975 1.467122 6.568522 2.513056 4.962450 5.157055 0.000000 3.577682 2.832334 7.015263 4.934540 1.469022 6.463132 2.501972 4.300429 5.169893 2.515598 0.000000 5.254696 4.807432 4.650833 3.188295 2.467690 3.629770 1.425289 1.411074 2.468662 3.820002 2.889407 0.000000 4.810427 5.283997 6.593375 5.575043 2.479692 3.783145 1.442880 2.809717 2.412903 2.913941 3.828017 2.466044 0.000000 7.644745 7.090568 2.386056 2.425325 5.086525 2.272471 3.867913 1.457319 2.318002 6.374053 5.403385 2.628673 4.237848 0.000000 6.041143 6.443804 6.036375 5.528025 3.776819 2.570529 2.495296 2.473072 1.407381 4.319991 4.997204 2.876179 1.406557 3.661988 0.000000 8.518836 8.181132 2.843035 3.721491 6.038146 1.384522 4.691157 2.305884 2.285850 7.179631 6.577696 3.699116 4.645741 1.406107 3.668291 0.000000 1.894984 5.010167 9.113425 7.520263 2.531601 6.975258 3.289551 5.580248 5.610841 1.537056 3.495553 4.574200 3.376200 6.983630 4.663297 7.681204 0.000000 5.006856 1.898348 6.947081 4.814019 2.531376 6.834410 3.278248 4.659275 5.640187 3.494203 1.535214 3.355646 4.581850 5.579501 5.623129 6.806002 4.773875 0.000000 8.152527 7.264207 1.415033 1.262048 5.667930 3.680524 4.680722 2.592810 3.727862 7.076826 5.608883 3.273462 5.368921 1.452297 5.008705 2.554917 7.759109 5.597066 0.000000 3.797039 3.814491 8.700371 7.173612 2.125440 6.401099 2.730184 5.063569 5.019657 1.110062 3.342261 4.107461 2.681966 6.501859 4.011323 7.154997 2.153157 4.020498 7.348216 0.000000 2.948048 2.980032 9.127985 7.261254 2.097214 7.534771 3.381548 5.797234 6.125780 1.102538 2.553588 4.548021 3.953130 7.158117 5.355429 8.061185 2.168140 3.306091 7.718699 1.762107 0.000000 3.813216 3.796830 6.334767 4.211083 2.122392 6.210079 2.702244 3.980751 5.021873 3.340561 1.109584 2.639132 4.097925 4.910903 5.085708 6.158445 4.021859 2.148859 4.957827 4.202632 3.537832 0.000000 2.979048 2.949297 8.022541 5.892986 2.100785 7.453929 3.374800 5.331371 6.131953 2.557967 1.102688 3.927554 4.561555 6.448873 5.828206 7.613242 3.309226 2.168835 6.625638 3.541830 2.241717 1.764774 0.000000 5.394023 4.567561 4.453977 2.548321 2.755879 4.438776 2.215069 2.148827 3.441385 4.218701 2.579927 1.091343 3.478129 2.911883 3.966470 4.208814 5.040914 2.848996 3.040925 4.680689 4.742197 2.080386 3.621802 0.000000 4.546049 5.380512 7.685952 6.621227 2.724599 4.693373 2.205285 3.902555 3.393260 2.561564 4.188790 3.460770 1.092929 5.326526 2.143435 5.667249 2.840807 5.010230 6.457947 2.081892 3.606711 4.642390 4.718062 4.397784 0.000000 6.636378 7.261200 6.827577 6.540292 4.650159 2.926416 3.481700 3.476761 2.194324 4.940146 5.962177 3.971479 2.171534 4.510549 1.095446 4.226374 5.122285 6.605018 5.919442 4.470568 5.990395 6.110614 6.725614 5.061905 2.458348 0.000000 8.674676 8.802079 4.968116 5.677139 6.393753 1.018189 4.986478 3.274411 2.164835 7.186818 7.330980 4.559723 4.300421 3.252002 2.939437 2.139559 7.504188 7.731996 4.616776 6.916025 8.190656 7.130034 8.293402 5.422146 5.067173 2.912632 0.000000 9.554372 9.165516 2.703618 4.223741 7.113534 2.171984 5.775611 3.369943 3.319551 8.266829 7.598623 4.741441 5.710283 2.249770 4.662409 1.087422 8.751410 7.767983 2.967024 8.233470 9.143309 7.129782 8.637968 5.156131 6.712733 5.098320 2.556814 0.000000 2.428620 5.506710 10.148437 8.587020 3.476565 7.780841 4.236116 6.539949 6.433732 2.196021 4.426511 5.583577 4.105675 7.967186 5.344547 8.587847 1.101696 5.588976 8.799969 2.455230 2.544767 5.051306 4.119660 6.088435 3.335377 5.631047 8.222480 9.655632 0.000000 2.423144 5.731439 8.628839 7.245331 2.774270 6.240833 3.057064 5.070800 4.942432 2.210170 3.902863 4.274471 2.868540 6.447755 3.976374 7.014947 1.099272 5.239483 7.334727 2.620032 3.101530 4.211325 3.942468 4.890218 2.398498 4.368935 6.708412 8.059259 1.814329 0.000000 5.504820 2.430228 7.115087 4.862977 3.475690 7.579001 4.219010 5.339851 6.462135 4.426010 2.193367 4.076772 5.586410 6.072392 6.579449 7.385268 5.589401 1.101106 5.832294 5.050185 4.117997 2.451175 2.544765 3.328583 6.055838 7.596125 8.521174 8.284768 6.411912 6.081915 0.000000 5.728050 2.426962 6.169917 4.183224 2.775362 6.083883 3.048082 3.986031 4.984965 3.901231 2.210926 2.859216 4.280020 4.811945 5.120383 6.001738 5.240384 1.098734 4.855501 4.210568 3.939115 2.615834 3.103381 2.409799 4.860138 6.113873 6.982935 6.931235 6.082655 5.543251 1.811601 0.000000 9.893937 8.816867 0.994237 2.372753 7.535366 5.173436 6.625146 4.534202 5.542651 8.971844 7.291972 5.206137 7.327735 3.229013 6.887570 3.829520 9.652681 7.127823 1.964034 9.277945 9.549447 6.554352 8.257573 4.815427 8.418335 7.728650 5.959751 3.675766 10.711098 9.234436 7.143786 6.396855 0.000000 C13H14Cl2N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 287.0572999999998 AuxInfo=1/0/N:13,15,17,18,10,11,12,16,7,8,14,9,19,1,2,6,5,3,4/E:(3,4)(5,6)(14,15)/CRV:1.3,2.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1/rA:33ClClOO1NNC3C3C3CCC3C3C3C3C3CCC3HHHHHHHHHHHHHH/rB:;;;;;s5;;s6s8;s5;s5;s7s8;s7;s8;s9s13;s6s14;s1s10;s2s11;s3s4s14;s10;s10;s11;s11;s12;s13;s15;s6;s16;s17;s17;s18;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4121152 0.1645072 0.1416450 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= 11325 NPrTT= 56384 LenC2= 9749 LenP2D= 30831. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 3.21D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 224 224 224 224 224 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1682.44342605627 -1682.37306718854 0.070358867730 -1682.58135064627 -0.208283457737 -1682.55507471264 0.026275933630 -1682.71227700250 -0.157202289859 -1682.73325703560 -0.020980033094 -1682.73425958803 -0.001002552430 -1682.73473203055 -0.000472442527 -1682.73475538919 -0.000023358637 -1682.73475818011 -0.000002790920 -1682.73480746409 -0.000049283979 -1682.73480766283 -0.000000198739 -1682.73480755789 0.000000104940 -1682.73480788861 -0.000000330722 -1682.73480792835 -0.000000039743 -1682.73480793030 -0.000000001949 -1682.73480793043 -0.000000000127 -1682.73480793045 -0.000000000020 -1682.73480793042 0.000000000029 -1682.73480793 19 1.676487592824e+03 -7.217179227683e+03 2.232150596383e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676156. IVT= 186076 IEndB= 186076 NGot= 939524096 MDV= 561336761 LenX= 561336761 LenY= 561281564 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523528 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384499992. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 6.32D+02 1.39D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 1.97D+02 2.39D+00. 99 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 7.17D-01 9.90D-02. 99 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 1.02D-03 2.41D-03. 83 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 2.05D-07 3.29D-05. 14 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 1.51D-11 4.07D-07. 3 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 3.02D-15 4.82D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 496 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 264.569 -0.353 172.783 -8.464 35.653 131.102 484.704 18.040 333.899 -15.903 108.623 246.598 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2619.400S Thu Feb 8 16:29:06 2018 -100.68819 -100.68388 -18.79574 -18.75039 -14.06477 -14.02473 -10.02600 -9.96073 -9.95485 -9.95468 -9.95133 -9.94996 -9.94518 -9.94357 -9.91833 -9.91613 -9.91565 -9.90904 -9.89739 -9.16687 -9.16258 -6.99250 -6.98811 -6.97919 -6.97880 -6.97496 -6.97456 -0.99811 -0.91768 -0.91542 -0.87588 -0.77596 -0.77220 -0.75896 -0.73364 -0.69623 -0.68796 -0.66712 -0.64304 -0.61206 -0.59017 -0.57813 -0.55678 -0.53746 -0.51148 -0.49730 -0.46700 -0.46300 -0.44940 -0.43928 -0.42575 -0.41682 -0.40188 -0.39875 -0.39791 -0.39379 -0.38442 -0.38092 -0.36995 -0.36962 -0.36255 -0.35995 -0.34694 -0.33391 -0.32873 -0.32752 -0.31480 -0.30475 -0.26460 -0.26142 -0.25639 -0.25342 -0.25261 -0.24940 -0.24146 -0.22231 -0.19954 -0.16540 -0.07155 -0.04412 -0.03009 -0.02553 -0.00809 0.03728 0.04946 0.05694 0.07464 0.08829 0.09380 0.09640 0.10324 0.11070 0.11445 0.12189 0.12571 0.13007 0.13669 0.14826 0.15131 0.15755 0.16661 0.17247 0.17771 0.18089 0.19710 0.20006 0.20346 0.22666 0.23802 0.24177 0.24615 0.25304 0.25582 0.27070 0.27888 0.28943 0.29030 0.29467 0.30408 0.30575 0.31555 0.32506 0.32976 0.33276 0.33995 0.34354 0.35080 0.36010 0.36806 0.37174 0.38045 0.38865 0.39843 0.40831 0.41294 0.42511 0.43720 0.43872 0.44270 0.45150 0.45504 0.47759 0.47977 0.49726 0.50436 0.51582 0.51769 0.53501 0.54783 0.56132 0.57180 0.58969 0.60653 0.61759 0.62466 0.63728 0.65709 0.66615 0.67838 0.70192 0.70391 0.71355 0.73996 0.74196 0.76142 0.76956 0.77722 0.78657 0.80521 0.80658 0.82255 0.83343 0.84503 0.86401 0.87467 0.89358 0.91042 0.92384 0.93689 0.95955 0.96807 0.97761 0.99143 1.01857 1.04221 1.06684 1.08248 1.10839 1.11896 1.12180 1.12853 1.14405 1.14932 1.15295 1.17605 1.19934 1.20543 1.22975 1.26587 1.30001 1.37286 1.44289 1.44837 1.45939 1.57969 1.61745 1.73180 5.90532 5.90925 5.91406 5.92375 5.94000 5.94287 8.63658 8.69082 22.27602 22.47586 22.48512 22.49156 22.55851 22.57976 22.59021 22.59876 22.62372 22.65258 22.72516 22.75239 22.81297 31.47392 31.56868 41.47163 41.55842 217.50690 217.56692 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Cl Cl O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.065670 -0.077355 -0.447468 -0.281017 -0.148644 -0.392509 0.499397 0.156025 0.232183 -0.417671 -0.421563 -0.553432 -0.356772 0.139494 -0.371261 -0.315445 -0.557281 -0.552797 0.090044 0.231297 0.273932 0.246081 0.270736 0.281718 0.222440 0.228296 0.313280 0.285744 0.259933 0.287696 0.265164 0.298498 0.376927 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 Cl Cl O O N N C C C C C C C C C C C C C -0.065670 -0.077355 -0.070541 -0.281017 -0.148644 -0.079229 0.499397 0.156025 0.232183 0.087559 0.095253 -0.271713 -0.134332 0.139494 -0.142965 -0.029701 -0.009652 0.010865 0.090044 0.00000 -9.08349819e-01 -1.57177477e+00 -8.41801833e-01 2.64569206e+02 -3.53037270e-01 1.72782607e+02 -8.46398542e+00 3.56526181e+01 1.31102330e+02 -8.3758 -5.5846 0.0021 0.0024 0.0026 4.9817 22.3142 33.6845 48.4439 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.4945 33.6799 48.3638 60.6027 71.5461 84.5473 102.1219 110.7463 133.3116 148.9368 177.6470 214.9498 267.2832 277.9039 328.6961 347.5693 374.5786 384.3419 408.7589 429.6765 454.5422 505.2082 529.8248 537.8768 563.6339 566.2234 591.3053 599.6067 606.2196 611.8778 640.7283 645.1272 718.2507 724.8941 764.9093 788.0241 789.5839 846.2905 846.7859 868.9043 876.0209 911.3972 919.8774 921.8857 946.8704 961.8042 1005.9604 1029.0877 1047.3908 1077.5931 1105.9162 1158.2858 1160.9790 1172.4597 1180.2584 1211.0819 1227.1147 1255.3804 1261.2154 1270.2463 1293.2778 1303.7029 1311.3132 1343.2650 1352.0838 1358.5831 1378.9172 1399.8296 1426.6774 1438.8903 1439.9218 1460.1202 1473.4997 1484.0126 1508.0682 1523.4870 1591.0363 1644.8502 1650.9414 2965.6378 2974.0065 3052.0819 3058.6900 3070.8246 3077.1475 3135.9244 3142.0493 3148.3952 3170.3311 3185.8135 3245.1204 3534.1640 3602.8661 10.9520 10.9278 11.3174 8.1366 10.2784 5.5784 4.0112 5.6915 4.1433 4.5048 4.3726 6.4360 5.0672 5.2415 4.5966 4.6187 2.9421 4.1823 4.0302 2.9735 3.5804 2.2661 3.3087 1.5183 1.3502 3.4369 5.1528 4.5644 4.2149 1.8178 3.4366 4.6749 5.2351 5.1806 3.5512 2.4306 2.5094 1.5340 2.9332 1.8396 1.5540 3.1880 1.6052 1.5011 2.4492 4.1388 1.8602 2.5153 1.8638 2.4964 1.4040 1.3494 1.1741 1.3755 1.8307 1.6827 1.4042 1.6043 1.7566 1.9406 1.3876 1.3062 1.8858 2.0020 1.6330 1.6381 1.6038 7.2142 2.6294 1.1059 1.1165 1.2246 2.2489 1.6840 2.2011 5.5546 6.0649 7.2345 8.2013 1.0694 1.0688 1.0580 1.0590 1.0921 1.0919 1.0895 1.1095 1.1101 1.0932 1.0912 1.0990 1.0641 1.0811 0.0030 0.0073 0.0156 0.0176 0.0310 0.0235 0.0246 0.0411 0.0434 0.0589 0.0813 0.1752 0.2133 0.2385 0.2926 0.3287 0.2432 0.3640 0.3967 0.3234 0.4358 0.3408 0.5472 0.2588 0.2527 0.6492 1.0615 0.9669 0.9126 0.4010 0.8312 1.1463 1.5912 1.6039 1.2242 0.8893 0.9218 0.6473 1.2392 0.8183 0.7026 1.5602 0.8003 0.7516 1.2938 2.2558 1.1091 1.5694 1.2047 1.7080 1.0117 1.0666 0.9324 1.1141 1.5025 1.4541 1.2458 1.4897 1.6463 1.8448 1.3674 1.3081 1.9106 2.1284 1.7590 1.7814 1.7967 8.3289 3.1533 1.3490 1.3639 1.5382 2.8769 2.1851 2.9494 7.5959 9.0455 11.5322 13.1703 5.5417 5.5699 5.8067 5.8374 6.0677 6.0917 6.3125 6.4536 6.4833 6.4737 6.5253 6.8188 7.8311 8.2681 0.4972 1.2551 0.9278 1.5395 2.7113 3.9677 4.3305 7.0123 2.4834 1.7318 0.8500 6.4628 3.8733 0.8258 5.4420 6.6735 3.1570 3.0270 4.7666 13.9488 13.1120 1.7786 10.3985 141.4269 5.7646 17.3885 19.4416 15.9724 29.7168 82.9898 16.1973 17.8852 25.0436 2.3686 11.2458 23.8134 30.3371 16.1595 12.3736 1.3844 27.9402 99.2514 24.5248 14.5465 31.8003 262.6012 5.1487 21.0324 4.0109 112.2970 80.5888 1.7603 14.4589 28.0794 52.4168 47.4479 49.8992 13.3875 25.9098 6.1153 2.5689 28.9392 19.4675 21.6224 196.6980 21.2444 10.9690 72.5618 55.0262 4.6038 9.2371 38.5075 79.5354 1.3638 97.0639 99.5006 61.6063 161.0810 341.9262 40.1210 16.9735 24.3918 12.2821 2.0220 9.2881 13.0411 20.2097 15.0424 19.7221 8.4373 5.1897 45.4885 77.2205 17 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.31 0.03 -0.18 -0.02 0.03 0.18 -0.06 0.14 -0.22 -0.05 0.10 -0.18 -0.05 -0.06 0.06 -0.06 -0.03 0.07 -0.05 -0.06 0.07 -0.05 -0.02 0.02 -0.06 -0.05 0.09 -0.06 -0.01 -0.05 -0.04 -0.09 0.10 -0.05 -0.03 0.02 -0.06 -0.10 0.13 -0.06 0.03 -0.05 -0.06 -0.09 0.14 -0.06 0.02 -0.02 0.09 0.01 -0.10 -0.03 -0.05 0.16 -0.05 0.09 -0.15 -0.14 -0.01 -0.04 -0.10 0.03 -0.13 -0.04 -0.12 0.10 -0.04 -0.11 0.10 -0.05 0.00 -0.03 -0.06 -0.13 0.18 -0.06 -0.12 0.19 -0.06 -0.05 0.10 -0.06 0.04 -0.05 0.04 0.03 -0.21 0.13 -0.01 0.02 -0.04 -0.08 0.20 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