Gaussian 09 GINC-KIMIK2031 CBGUSER 000261091 EM64L-G09RevD.01 9-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 351.9785999999998 0 1 AuxInfo=1/0/N:21,18,14,15,8,20,11,19,10,9,7,13,17,16,12,4,1,3,2,6,5/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,21.1/rA:30ClClClClO1NC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;;;s7s8;s7;s8s10;s6s7;s1s9;s10;s11;s2s12;s3s13s16;s14;s4s15s18;s5s6;s20;s8;s8;s14;s15;s18;s6;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26860.inp" -scrdir="/scratch/" chk=000261091.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 000261091 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 35 35 35 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 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 1 2 3 4 5 6 6 6 7 7 7 8 8 8 8 9 10 10 11 12 13 14 14 15 15 16 18 18 20 21 21 21 13 16 17 19 20 12 20 27 9 10 12 9 11 22 23 13 11 14 15 16 17 18 24 19 25 17 19 26 21 28 29 30 1.7071 1.7125 1.7048 1.727 1.2102 1.4323 1.4222 1.0234 1.433 1.47 1.3974 1.5055 1.508 1.1092 1.1107 1.384 1.4332 1.389 1.3839 1.4229 1.4086 1.406 1.088 1.4049 1.0882 1.3929 1.3924 1.09 1.5012 1.0978 1.104 1.0995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 20 9 9 10 9 9 9 11 11 22 7 7 8 7 7 11 8 8 10 6 6 7 1 1 9 10 10 18 11 11 19 2 2 12 3 3 13 14 14 19 4 4 15 5 5 6 20 20 20 28 28 29 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 20 27 27 10 12 12 11 22 23 22 23 23 8 13 13 11 14 14 10 15 15 7 16 16 9 17 17 18 24 24 19 25 25 12 17 17 13 16 16 19 26 26 15 18 18 6 21 21 28 29 30 29 30 30 122.1523 115.2437 119.521 107.5896 119.6275 132.776 102.6978 112.0181 111.5595 112.5462 112.1797 106.0058 110.9507 121.3485 127.6961 108.3073 131.5733 120.112 110.4238 128.2618 121.3127 123.1167 118.6793 118.1932 120.419 120.4475 119.1331 119.0751 121.2447 119.6797 117.0436 121.9922 120.9641 119.3028 119.0105 121.6865 119.8247 120.1952 119.9795 119.5473 119.9604 120.4915 118.2227 118.8695 122.9074 121.6015 124.9365 113.43 113.2924 109.7815 111.9721 107.0198 107.8875 106.55 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 27 27 12 12 27 27 10 10 12 12 9 9 12 12 9 9 10 10 11 11 22 22 23 23 9 9 22 22 23 23 7 7 8 8 7 7 14 14 7 7 11 11 8 8 10 10 6 6 7 7 1 1 9 9 10 10 24 24 11 11 25 25 2 2 12 12 14 14 26 26 5 5 5 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 20 20 12 12 12 12 20 20 20 20 9 9 9 9 10 10 10 10 12 12 12 12 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 19 19 19 19 21 21 21 21 21 21 7 16 7 16 5 21 5 21 8 13 8 13 11 14 11 14 6 16 6 16 7 13 7 13 7 13 10 15 10 15 10 15 1 17 1 17 8 15 8 15 18 24 18 24 19 25 19 25 2 17 2 17 3 16 3 16 19 26 19 26 4 18 4 18 3 13 3 13 4 15 4 15 28 29 30 28 29 30 -67.6833 113.5383 132.2957 -46.4827 9.8808 -172.0833 169.0779 -12.8862 1.7855 -177.4847 -179.0507 1.6791 -1.1047 177.8778 179.8857 -1.1319 179.1904 -2.0255 -1.8956 176.8885 -1.6993 177.5131 -122.7022 56.5102 118.6397 -62.1479 0.9895 -178.5502 121.6296 -57.91 -118.9205 61.5399 179.5957 -0.188 0.457 -179.3267 0.025 179.6019 -179.095 0.4819 -179.2852 0.9523 -0.402 179.8355 179.2978 -0.7773 -0.1972 179.7277 -0.2966 179.8258 -179.1358 0.9866 -0.3733 179.3329 179.4103 -0.8834 0.0599 -179.6018 179.8262 0.1645 -179.9524 -0.156 0.1219 179.9183 0.3168 -179.3884 -179.8052 0.4896 -179.976 0.2289 -0.3161 179.8888 126.7374 7.1668 -110.9669 -51.2219 -170.7926 71.0737 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 180 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 30 30 30 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= 12880 NPrTT= 63299 LenC2= 10721 LenP2D= 33312. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.25D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00444 0.00806 0.01032 0.01350 0.01425 0.01524 0.01592 0.01658 0.01715 0.01803 0.01838 0.01974 0.02067 0.02076 0.02082 0.02103 0.02108 0.02139 0.02168 0.02177 0.02195 0.02942 0.04090 0.05057 0.07132 0.07230 0.07500 0.08490 0.09258 0.15305 0.15590 0.15999 0.16005 0.16040 0.16237 0.16393 0.18690 0.21543 0.22487 0.23748 0.24225 0.24621 0.24735 0.24954 0.24963 0.24997 0.24999 0.25004 0.25025 0.25524 0.26955 0.28341 0.30682 0.30914 0.32324 0.32502 0.32678 0.32821 0.33314 0.33428 0.33743 0.33943 0.34025 0.34831 0.35009 0.35058 0.35222 0.36141 0.37664 0.40019 0.40115 0.41930 0.42016 0.42499 0.43600 0.43796 0.45295 0.46101 0.46718 0.47714 0.47919 0.49655 0.50205 0.96051 RFO step: Lambda=-9.63547248D-07. 1 2 0.00074568 0.00000079 0.00000090 0.00000070 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 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 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 3.42221 3.43465 3.39826 3.44753 2.37916 2.69419 2.66558 1.93606 2.70180 2.79296 2.68224 2.86463 2.86923 2.09090 2.09289 2.64098 2.70176 2.67179 2.65438 2.69122 2.67626 2.66861 2.06083 2.66445 2.06692 2.66887 2.66500 2.06605 2.88440 2.08855 2.07761 2.09011 2.16498 2.02582 2.03190 1.88412 2.09043 2.30774 1.78830 1.95293 1.94219 1.96667 1.95979 1.85650 1.93284 2.11366 2.23601 1.88852 2.30484 2.08911 1.92935 2.23418 2.11954 2.15300 2.07508 2.05511 2.07854 2.10877 2.09572 2.08479 2.11991 2.07849 2.04940 2.12518 2.10858 2.06143 2.08293 2.13880 2.10404 2.10859 2.07048 2.08422 2.10460 2.09433 2.07311 2.07094 2.13912 2.14087 2.16043 1.98189 1.95192 1.89896 1.92820 1.90596 1.88543 1.89240 -1.05425 2.08962 2.46818 -0.67113 0.16356 -2.97653 2.92311 -0.21697 0.05418 -3.05098 -3.12748 0.05055 -0.03274 3.06684 -3.12737 -0.02779 3.07438 -0.06947 -0.11869 3.02065 -0.05224 3.04970 -2.16339 0.93855 2.04550 -1.13574 0.03137 -3.09392 2.13303 -0.99226 -2.05411 1.10379 3.12743 0.00424 0.02914 -3.09405 -0.00085 3.12569 -3.10654 0.02000 -3.10450 0.03355 -0.00885 3.12920 3.10983 -0.02432 -0.01387 3.13517 0.02663 -3.10646 -3.11282 0.03728 -0.00509 3.12336 3.11777 -0.03696 -0.00748 -3.14018 3.13758 0.00487 -3.13907 -0.00306 -0.00484 3.13117 0.01145 -3.11696 -3.13875 0.01602 -3.13337 0.01380 -0.00061 -3.13663 2.26961 0.16275 -1.91279 -0.87351 -2.98037 1.22727 0.00003 0.00011 0.00028 -0.00002 0.00027 -0.00003 0.00017 0.00000 -0.00010 0.00001 0.00000 0.00008 0.00004 -0.00002 0.00000 0.00003 0.00001 0.00009 -0.00003 0.00004 0.00022 -0.00001 0.00001 0.00010 0.00006 0.00010 0.00011 0.00005 0.00012 0.00003 -0.00003 0.00003 0.00000 0.00009 -0.00009 0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00009 -0.00009 0.00002 0.00003 -0.00005 -0.00004 0.00003 0.00000 -0.00005 -0.00001 0.00005 0.00008 0.00001 -0.00010 0.00002 0.00002 -0.00004 0.00013 -0.00003 -0.00010 0.00006 0.00000 -0.00006 0.00001 -0.00002 0.00001 0.00008 -0.00006 -0.00003 0.00006 0.00013 -0.00018 0.00005 0.00006 -0.00012 -0.00004 0.00004 -0.00009 0.00003 0.00004 0.00002 -0.00003 -0.00003 -0.00001 -0.00001 0.00003 -0.00004 0.00004 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00003 0.00007 0.00004 0.00004 0.00030 0.00016 0.00055 0.00019 0.00020 0.00010 -0.00008 -0.00002 -0.00007 0.00002 0.00002 0.00006 0.00006 0.00000 -0.00003 0.00003 0.00001 0.00009 0.00001 -0.00017 -0.00003 -0.00003 0.00000 0.00001 0.00005 0.00009 0.00008 0.00004 0.00013 0.00005 -0.00005 0.00002 -0.00023 0.00027 -0.00005 0.00001 0.00001 -0.00002 -0.00004 -0.00007 0.00008 -0.00007 0.00008 0.00002 0.00003 -0.00003 0.00001 -0.00001 0.00006 -0.00004 0.00001 0.00000 -0.00001 0.00003 -0.00012 0.00009 0.00004 -0.00003 -0.00001 0.00001 0.00002 -0.00004 0.00009 0.00001 -0.00009 -0.00010 0.00020 -0.00009 -0.00009 0.00004 0.00005 0.00005 -0.00002 -0.00003 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0.00026 0.00002 -0.00005 0.00008 0.00013 0.00032 -0.00044 0.00006 -0.00003 -0.00003 0.00001 0.00021 -0.00016 0.00004 -0.00005 -0.00006 -0.00005 0.00035 -0.00029 0.00008 0.00005 -0.00013 -0.00013 0.00018 -0.00005 -0.00033 0.00024 0.00009 0.00030 0.00007 -0.00037 0.00004 0.00012 -0.00016 0.00047 -0.00005 -0.00041 0.00040 -0.00024 -0.00016 0.00008 -0.00019 0.00011 0.00034 -0.00026 -0.00007 0.00019 0.00047 -0.00066 0.00019 0.00027 -0.00046 -0.00025 0.00030 -0.00026 0.00020 0.00008 -0.00008 0.00032 0.00056 0.00038 0.00063 -0.00024 -0.00012 -0.00015 -0.00003 0.00051 0.00024 0.00034 0.00008 -0.00034 -0.00048 -0.00015 -0.00028 0.00000 -0.00024 -0.00021 -0.00045 -0.00046 -0.00015 -0.00062 -0.00031 -0.00058 -0.00027 0.00024 0.00036 0.00052 0.00064 0.00044 0.00056 0.00017 0.00013 -0.00015 -0.00020 0.00005 -0.00006 0.00016 0.00005 0.00000 -0.00004 -0.00014 -0.00018 -0.00003 -0.00008 0.00010 0.00005 -0.00035 -0.00001 -0.00012 0.00022 -0.00015 -0.00020 -0.00010 -0.00015 0.00007 0.00002 0.00011 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-0.00021 -0.00021 -0.00009 0.00021 0.00007 0.00009 -0.00006 -0.00025 0.00018 -0.00027 0.00016 -0.00026 0.00017 0.00004 0.00012 0.00018 0.00025 0.00013 0.00020 0.00010 0.00006 -0.00036 -0.00041 0.00016 0.00010 0.00005 -0.00001 -0.00027 -0.00027 -0.00013 -0.00013 0.00008 0.00001 0.00016 0.00009 -0.00043 -0.00011 -0.00029 0.00003 -0.00002 -0.00001 0.00003 0.00004 0.00011 0.00005 0.00012 0.00006 -0.00020 -0.00017 -0.00014 -0.00010 0.00025 0.00024 -0.00007 -0.00009 0.00007 0.00004 0.00013 0.00009 0.00155 0.00116 0.00109 0.00308 0.00268 0.00262 3.42221 3.43484 3.39903 3.44737 2.37944 2.69420 2.66598 1.93605 2.70150 2.79293 2.68217 2.86490 2.86939 2.09085 2.09290 2.64105 2.70180 2.67196 2.65429 2.69133 2.67679 2.66857 2.06088 2.66468 2.06710 2.66911 2.66526 2.06618 2.88479 2.08862 2.07751 2.09021 2.16488 2.02641 2.03140 1.88419 2.09041 2.30769 1.78827 1.95307 1.94211 1.96665 1.95983 1.85646 1.93282 2.11397 2.23573 1.88860 2.30494 2.08893 1.92923 2.23435 2.11948 2.15269 2.07520 2.05529 2.07889 2.10880 2.09535 2.08484 2.12005 2.07830 2.04995 2.12514 2.10808 2.06172 2.08288 2.13855 2.10404 2.10843 2.07064 2.08461 2.10431 2.09423 2.07334 2.07147 2.13836 2.14104 2.16071 1.98143 1.95154 1.89929 1.92774 1.90629 1.88552 1.89251 -1.05624 2.08777 2.46630 -0.67287 0.16461 -2.97698 2.92427 -0.21732 0.05454 -3.05100 -3.12721 0.05043 -0.03306 3.06664 -3.12758 -0.02788 3.07459 -0.06940 -0.11860 3.02059 -0.05250 3.04988 -2.16366 0.93871 2.04524 -1.13557 0.03142 -3.09380 2.13321 -0.99201 -2.05398 1.10399 3.12753 0.00429 0.02878 -3.09446 -0.00069 3.12579 -3.10648 0.01999 -3.10476 0.03328 -0.00898 3.12906 3.10991 -0.02431 -0.01372 3.13526 0.02620 -3.10656 -3.11310 0.03731 -0.00512 3.12335 3.11780 -0.03692 -0.00736 -3.14013 3.13769 0.00493 -3.13927 -0.00323 -0.00498 3.13106 0.01171 -3.11673 -3.13882 0.01593 -3.13330 0.01384 -0.00048 -3.13654 2.27116 0.16391 -1.91170 -0.87043 -2.97769 1.22989 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000276 0.000057 0.003879 0.000746 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.050809e-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 1 2 3 4 5 6 6 6 7 7 7 8 8 8 8 9 10 10 11 12 13 14 14 15 15 16 18 18 20 21 21 21 13 16 17 19 20 12 20 27 9 10 12 9 11 22 23 13 11 14 15 16 17 18 24 19 25 17 19 26 21 28 29 30 1.811 1.8175 1.7983 1.8244 1.259 1.4257 1.4106 1.0245 1.4297 1.478 1.4194 1.5159 1.5183 1.1065 1.1075 1.3975 1.4297 1.4138 1.4046 1.4241 1.4162 1.4122 1.0905 1.41 1.0938 1.4123 1.4103 1.0933 1.5264 1.1052 1.0994 1.106 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-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 = 0.0001|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 20 9 9 10 9 9 9 11 11 22 7 7 8 7 7 11 8 8 10 6 6 7 1 1 9 10 10 18 11 11 19 2 2 12 3 3 13 14 14 19 4 4 15 5 5 6 20 20 20 28 28 29 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 20 27 27 10 12 12 11 22 23 22 23 23 8 13 13 11 14 14 10 15 15 7 16 16 9 17 17 18 24 24 19 25 25 12 17 17 13 16 16 19 26 26 15 18 18 6 21 21 28 29 30 29 30 30 124.0441 116.0709 116.4191 107.9521 119.7728 132.2237 102.4619 111.8948 111.2791 112.6822 112.2879 106.3696 110.7436 121.1035 128.1142 108.2043 132.0577 119.697 110.5438 128.0088 121.4408 123.3577 118.8931 117.7491 119.0917 120.8237 120.0761 119.4494 121.4618 119.0885 117.4219 121.7639 120.8129 118.111 119.3431 122.5441 120.5527 120.8132 118.6298 119.4172 120.5846 119.9963 118.7807 118.6559 122.5627 122.6628 123.7835 113.5537 111.8366 108.8025 110.478 109.2034 108.027 108.4267 -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 = 0.0001|-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 = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0002|-DE/DX = 0.0001|-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 = 0.0|-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 20 20 27 27 12 12 27 27 10 10 12 12 9 9 12 12 9 9 10 10 11 11 22 22 23 23 9 9 22 22 23 23 7 7 8 8 7 7 14 14 7 7 11 11 8 8 10 10 6 6 7 7 1 1 9 9 10 10 24 24 11 11 25 25 2 2 12 12 14 14 26 26 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 20 12 12 12 12 20 20 20 20 9 9 9 9 10 10 10 10 12 12 12 12 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 19 19 19 19 21 21 21 21 21 7 16 7 16 5 21 5 21 8 13 8 13 11 14 11 14 6 16 6 16 7 13 7 13 7 13 10 15 10 15 10 15 1 17 1 17 8 15 8 15 18 24 18 24 19 25 19 25 2 17 2 17 3 16 3 16 19 26 19 26 4 18 4 18 3 13 3 13 4 15 4 15 28 29 30 28 29 -60.4041 119.7263 141.4164 -38.4532 9.3712 -170.5423 167.4818 -12.4317 3.1043 -174.8085 -179.1911 2.8961 -1.8758 175.7171 -179.1849 -1.592 176.1488 -3.9802 -6.8006 173.0704 -2.9933 174.7351 -123.9534 53.7751 117.1987 -65.0728 1.7975 -177.2684 122.2138 -56.8522 -117.6917 63.2423 179.1884 0.2427 1.6695 -177.2761 -0.0487 179.0887 -177.9914 1.146 -177.8745 1.9224 -0.507 179.2899 178.1801 -1.3934 -0.7948 179.6317 1.5256 -177.987 -178.3513 2.1361 -0.2918 178.9553 178.6353 -2.1175 -0.4285 -179.9191 179.7698 0.2792 -179.8553 -0.1751 -0.2776 179.4026 0.6562 -178.5889 -179.837 0.9179 -179.5287 0.7907 -0.035 -179.7156 130.0393 9.325 -109.5948 -50.0483 -170.7626 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 0 351.9785999999998 AuxInfo=1/0/N:21,18,14,15,8,20,11,19,10,9,7,13,17,16,12,4,1,3,2,6,5/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,21.1/rA:30ClClClClO1NC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;;;s7s8;s7;s8s10;s6s7;s1s9;s10;s11;s2s12;s3s13s16;s14;s4s15s18;s5s6;s20;s8;s8;s14;s15;s18;s6;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.379344 0.000000 3.121539 3.080937 0.000000 8.469441 9.798887 10.257284 0.000000 6.654514 4.513535 6.312135 6.723781 0.000000 5.982264 2.957917 5.139588 7.287113 2.300253 0.000000 4.028695 3.994828 4.519933 5.939521 3.178294 2.488172 0.000000 3.181258 5.984788 5.292059 5.295054 5.113591 4.906393 2.421291 0.000000 2.687327 4.490757 3.976278 6.309577 4.360104 3.784348 1.432996 1.505461 0.000000 5.005111 5.333084 5.958622 4.494643 3.327098 3.180745 1.470022 2.415931 2.342567 0.000000 4.626928 6.337325 6.323852 3.964037 4.522297 4.539332 2.353448 1.508019 2.353420 1.433231 0.000000 4.551227 2.709708 4.023939 7.092861 2.831005 1.432267 1.397381 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2.417995 1.404941 6.619555 6.907445 1.392440 0.000000 6.857994 3.896061 6.137787 7.179307 1.210227 1.422208 3.235292 5.495331 4.561015 3.553550 4.918793 2.498423 5.186233 3.325310 5.833472 3.529479 4.758970 4.563305 5.645656 0.000000 8.275447 4.612279 7.263294 8.006884 2.408103 2.444185 4.636020 6.924314 6.000040 4.830025 6.234023 3.796323 6.584945 4.295050 7.023519 4.688734 6.019347 5.368315 6.615004 1.501170 0.000000 3.123670 6.534536 5.536985 5.569408 6.118113 5.644397 3.202824 1.109187 2.179163 3.196604 2.187949 4.446037 2.945027 4.433643 2.972091 4.845277 4.256817 4.865744 4.263140 6.386712 7.773137 0.000000 3.185441 6.522693 5.574084 5.590728 5.441596 5.596402 3.173101 1.110686 2.174607 3.176551 2.184574 4.411311 2.970867 4.422850 2.987615 4.835279 4.274059 4.867622 4.274943 6.014998 7.486150 1.772937 0.000000 6.931943 5.584467 7.180981 4.853697 2.718491 2.692656 2.933833 4.579139 4.257973 2.163598 3.442543 3.197816 5.388303 1.088048 3.937405 4.615935 5.531706 2.162337 3.402292 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-129.0249 -151.1060 6.8712 1.3032 10.4062 -13.0493 17.5652 -4.5159 6.8712 1.3032 10.4062 -32.8249 138.4342 -20.0429 -34.0977 48.8516 -8.1284 -17.0288 22.3867 9.6129 -1.8837 -8313.9523 -3495.4617 -352.2024 164.9626 -148.8342 285.3753 -39.6385 -136.4273 -69.6207 -1887.4745 -1405.3446 -702.7090 -4.5598 -35.6873 74.0159 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 0 351.9785999999998 AuxInfo=1/0/N:21,18,14,15,8,20,11,19,10,9,7,13,17,16,12,4,1,3,2,6,5/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,21.1/rA:30ClClClClO1NC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;;;s7s8;s7;s8s10;s6s7;s1s9;s10;s11;s2s12;s3s13s16;s14;s4s15s18;s5s6;s20;s8;s8;s14;s15;s18;s6;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.598414 0.000000 3.258280 3.224415 0.000000 8.637679 10.015608 10.507466 0.000000 6.786410 4.741506 6.566328 6.723284 0.000000 6.091893 2.990755 5.243572 7.433323 2.343427 0.000000 4.120324 4.101896 4.643918 6.076196 3.167694 2.504536 0.000000 3.237506 6.113905 5.417411 5.419107 5.057114 4.925023 2.424322 0.000000 2.773765 4.611344 4.097644 6.446662 4.350461 3.793981 1.429730 1.515895 0.000000 5.092963 5.432134 6.088611 4.624236 3.254666 3.200880 1.477972 2.423419 2.351838 0.000000 4.698226 6.448662 6.454063 4.088278 4.430921 4.554746 2.355578 1.518333 2.365716 1.429711 0.000000 4.667980 2.787616 4.140294 7.241678 2.896517 1.425702 1.419382 3.762574 2.464580 2.649267 3.753643 0.000000 1.810955 4.108847 2.797974 7.822732 5.135914 4.281273 2.462042 2.620365 1.397545 3.682061 3.738559 2.857373 0.000000 6.497915 6.060983 7.248069 4.109400 3.126604 3.332661 2.642530 3.756508 3.743263 1.413849 2.458840 3.379070 5.025867 0.000000 5.851940 7.791611 7.836150 2.791623 5.270737 5.663534 3.695687 2.627720 3.746290 2.472272 1.404638 5.048065 5.090738 2.863090 0.000000 4.115297 1.817536 2.798269 8.490283 4.004607 2.454147 2.434154 4.298263 2.793826 3.871040 4.725040 1.424130 2.432483 4.765366 6.102373 0.000000 2.813097 2.795319 1.798281 8.764862 5.014095 3.768081 2.845864 3.886377 2.437738 4.294924 4.747062 2.487308 1.416214 5.458955 6.145960 1.412303 0.000000 7.378330 7.469674 8.503601 2.790098 4.223021 4.723544 3.874559 4.321174 4.734067 2.440583 2.816492 4.767016 6.098520 1.412165 2.473306 6.129261 6.710018 0.000000 7.084116 8.203323 8.735026 1.824353 5.149085 5.695934 4.254417 3.863200 4.710630 2.799976 2.405245 5.424739 6.101498 2.437079 1.409967 6.666743 6.974282 1.410255 0.000000 6.967488 4.001105 6.298987 7.259936 1.258998 1.410564 3.221492 5.470391 4.547697 3.520741 4.878819 2.504797 5.198487 3.308357 5.807016 3.577184 4.818360 4.554363 5.637092 0.000000 8.401956 4.642020 7.395029 8.152564 2.460077 2.457683 4.665643 6.948316 6.022005 4.860910 6.255517 3.815640 6.611475 4.344683 7.062947 4.721946 6.070534 5.428565 6.676783 1.526360 0.000000 3.131572 6.654653 5.626370 5.674119 6.068671 5.677479 3.209938 1.106455 2.184742 3.205956 2.196640 4.474944 2.952809 4.458452 2.987860 4.860250 4.272676 4.892335 4.283668 6.370713 7.811814 0.000000 3.249869 6.655064 5.717062 5.721005 5.358693 5.587520 3.160844 1.107510 2.177861 3.173586 2.192582 4.424429 3.008047 4.446868 3.018673 4.861622 4.323525 4.907354 4.313594 5.966527 7.477766 1.772439 0.000000 7.058969 5.670485 7.333808 4.953552 2.703089 2.746365 2.977985 4.613318 4.297352 2.190376 3.458517 3.242762 5.434509 1.090544 3.953468 4.657301 5.595971 2.163538 3.420799 2.581628 3.382012 5.336510 5.317658 0.000000 5.977222 8.624409 8.328858 2.923961 6.249081 6.670817 4.541697 2.927637 4.300123 3.471802 2.187888 5.940965 5.537275 3.956749 1.093764 6.875822 6.733040 3.460764 2.182714 6.842254 8.130626 3.027206 3.077789 5.047028 0.000000 8.447767 8.118951 9.420304 2.906260 4.648106 5.237051 4.804336 5.413929 5.770843 3.437124 3.909565 5.526896 7.113940 2.181893 3.454584 6.927799 7.631040 1.093305 2.173891 4.905323 5.502648 5.967171 5.986068 2.498660 4.350355 0.000000 6.602075 2.638952 5.316353 8.221267 3.216439 1.024520 3.318847 5.727491 4.515361 4.070217 5.414520 2.089530 4.811319 4.125406 6.519611 2.679332 4.067036 5.482856 6.512740 2.079741 2.534667 6.378743 6.451459 3.427049 7.527392 5.907456 0.000000 8.772855 4.961620 7.775068 8.069112 3.238094 2.697488 4.923630 7.211491 6.327448 5.001008 6.421881 4.109831 6.964375 4.319272 7.155246 5.062831 6.433416 5.330003 6.656566 2.192312 1.105213 7.975944 7.868427 3.256886 8.245078 5.289795 2.534481 0.000000 9.094228 5.623974 8.274034 8.101062 2.586362 3.374424 5.303274 7.430367 6.648473 5.292711 6.621212 4.636817 7.339220 4.621358 7.281389 5.616410 6.908356 5.511281 6.769168 2.149477 1.099425 8.355004 7.864758 3.693593 8.334870 5.449656 3.602527 1.797103 0.000000 8.614697 4.243440 7.204392 9.200270 3.118581 2.824622 5.198137 7.548405 6.465206 5.643975 7.029071 4.123890 6.843043 5.304160 7.949328 4.725906 6.097499 6.463165 7.670700 2.175852 1.106040 8.404259 8.048204 4.380855 8.999468 6.589715 2.634612 1.789247 1.789078 0.000000 0.3164003 0.1402984 0.1002684 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= 243 243 243 243 243 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 12880 NPrTT= 63299 LenC2= 10655 LenP2D= 33048. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.55D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 242 242 242 242 242 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -2545.55939555691 -2544.86775312467 0.691642432240 -2545.61434999247 -0.746596867800 -2545.82420329456 -0.209853302093 -2545.91443479642 -0.090231501856 -2545.94189464089 -0.027459844473 -2545.94745689848 -0.005562257587 -2545.94832918738 -0.000872288900 -2545.94838674075 -0.000057553376 -2545.94839356770 -0.000006826949 -2545.94839491084 -0.000001343135 -2545.94848181924 -0.000086908406 -2545.94848212128 -0.000000302031 -2545.94848169157 0.000000429703 -2545.94848226288 -0.000000571305 -2545.94848227332 -0.000000010442 -2545.94848227392 -0.000000000604 -2545.94848227401 -0.000000000091 -2545.94848227405 -0.000000000040 -2545.94848227406 -0.000000000005 -2545.94848227 20 2.538676140428e+03 -1.030826178984e+04 3.077527627935e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753605. IVT= 224530 IEndB= 224530 NGot= 939524096 MDV= 363660152 LenX= 363660152 LenY= 363592111 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.66546453e-01 6.20772332e-01 1.08450968e+00 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 17 17 17 17 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.006900428 -0.049729486 -0.009716411 0.035887645 0.033698600 0.009225621 0.048171179 -0.018109752 0.000309831 -0.045564351 -0.003585394 -0.002290757 -0.025259338 -0.021471855 -0.064246316 0.000779850 -0.003260084 -0.001379745 -0.005798808 -0.013347427 -0.004390466 -0.001048445 -0.007146366 -0.002008784 -0.006283158 0.008174541 0.000199812 0.009109332 -0.012831717 -0.002429576 0.011502369 0.003587929 0.001446494 0.004950207 0.009797253 0.003925345 -0.007739292 0.035484061 0.006381170 -0.004900045 0.012944665 0.002492645 -0.002642841 -0.001081421 -0.000659219 -0.035564040 -0.011453804 -0.004148929 -0.028430207 0.003745320 -0.001074225 0.005096531 0.011159253 0.003271313 0.020858596 -0.003756566 -0.000151752 0.023535890 0.008025596 0.062210836 -0.002834487 0.019369508 -0.002889726 0.000095618 0.000776553 -0.000762830 0.000116971 0.000551475 0.001499335 -0.000094731 0.001709109 0.000660062 -0.002212704 -0.003201307 -0.000704100 -0.002486075 0.001252486 0.000296547 -0.000624444 0.004447285 -0.001366621 -0.000740234 -0.002000639 0.005402194 0.000469687 -0.003049343 -0.000381767 0.004748897 -0.000698476 0.001280020 0.064246316 0.016816173 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2545.97265328645 -2545.97272740099 -0.000074114538 -2545.97272720177 0.000000199225 -2545.97272781868 -0.000000616913 -2545.97284428105 -0.000116462369 -2545.97284442193 -0.000000140884 -2545.97284406314 0.000000358792 -2545.97284473323 -0.000000670090 -2545.97284476230 -0.000000029072 -2545.97284476323 -0.000000000923 -2545.97284476347 -0.000000000247 -2545.97284476351 -0.000000000040 -2545.97284476345 0.000000000064 -2545.97284476 13 2.537396398397e+03 -1.023032113901e+04 3.039199513748e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753605. IVT= 224530 IEndB= 224530 NGot= 939524096 MDV= 363660152 LenX= 363660152 LenY= 363592111 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= 33930 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.735545 -100.727973 -100.726631 -100.707937 -18.755619 -14.057942 -10.025615 -10.001071 -10.000439 -9.995306 -9.989493 -9.976220 -9.951809 -9.951142 -9.937729 -9.936071 -9.933429 -9.929034 -9.927531 -9.927214 -9.919586 -9.214426 -9.206836 -9.205479 -9.186958 -7.040443 -7.033308 -7.031586 -7.026380 -7.025897 -7.018717 -7.017863 -7.017465 -7.016839 -7.012686 -6.999049 -6.998623 -0.971229 -0.889681 -0.856097 -0.831980 -0.814734 -0.802533 -0.787353 -0.764851 -0.738355 -0.711857 -0.703446 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74384 1.22400 0.97499 1.00942 1.09538 0.91585 1.80325 1.78233 1.80165 0.22683 0.22893 0.22766 0.93482 0.66314 0.90646 0.91903 0.57364 0.94770 0.74384 1.22400 0.97493 1.00970 1.09256 0.92467 1.79106 1.79468 1.80151 0.22810 0.22788 0.22774 0.77592 0.82160 0.90391 0.71869 0.78519 0.95018 0.74385 1.22399 0.97506 1.00941 1.09742 0.91417 1.78330 1.80129 1.80254 0.22878 0.22705 0.22754 0.67675 0.90967 0.91851 0.57805 0.87599 0.95738 0.74383 1.22402 0.97465 1.01023 1.08857 0.92715 1.78197 1.80313 1.80242 0.22892 0.22727 0.22785 0.65887 0.92825 0.91346 0.56913 0.96694 0.97894 1.13253 0.85914 0.97631 0.86380 1.02805 1.30085 1.04505 0.34466 0.40347 0.25764 1.15917 0.83109 0.82128 0.75477 1.12571 0.94859 1.03952 0.41111 0.12412 0.25683 1.17433 0.81366 0.75265 0.47918 0.91160 0.89946 0.79888 -0.06688 -0.11382 0.19168 1.17419 0.81412 0.72092 0.69328 0.84814 0.91986 0.94043 0.18746 0.15900 0.24634 1.17434 0.81372 0.75277 0.38474 0.90681 0.90236 0.78918 -0.16579 -0.21062 0.18498 1.17433 0.81372 0.75260 0.46149 0.89115 0.91909 0.80310 -0.08161 -0.11395 0.18548 1.17438 0.81374 0.75418 0.43155 0.92224 0.89092 0.77175 -0.10884 -0.13235 0.19041 1.17429 0.81393 0.75325 0.31233 0.91511 0.82884 0.84753 -0.29159 -0.06574 0.17793 1.17438 0.81382 0.72545 0.81714 0.93983 0.76787 0.85734 0.13154 -0.00899 0.23038 1.17437 0.81395 0.75485 0.54235 0.91474 0.93376 0.76580 0.02798 0.15660 0.22838 1.17432 0.81399 0.74541 0.57460 0.91802 0.92396 0.79587 0.06199 0.17174 0.22337 1.17442 0.81384 0.73213 0.74975 0.82785 0.85749 0.86605 -0.01132 0.10656 0.25743 1.17437 0.81393 0.73134 0.69222 0.79482 0.90295 0.86810 -0.03436 0.00059 0.22785 1.17437 0.81407 0.75189 0.52905 0.92547 0.90848 0.78538 0.06164 0.07256 0.22086 1.17451 0.81395 0.75135 0.65113 0.74897 0.94613 0.83256 -0.04336 -0.00090 0.23203 1.17460 0.81409 0.79504 0.26482 0.75325 0.89715 0.80997 0.13593 0.08795 0.08466 1.17418 0.81431 0.72485 0.72188 0.93744 0.86536 0.93827 0.23019 0.15245 0.22847 0.50323 0.23176 0.50186 0.22687 0.51687 0.23017 0.51142 0.21846 0.51145 0.23214 0.49042 0.19317 0.50559 0.25793 0.50449 0.22563 0.50349 0.24787 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 Cl Cl Cl Cl O N C C C C C C C C C C C C C C C H H H H H H H H H 0.021068 0.003851 0.049243 -0.055602 -0.211502 -0.472187 0.159252 -0.703746 0.467507 0.194600 0.292017 0.534126 -0.448773 -0.312769 -0.403265 -0.374205 -0.171811 -0.243779 -0.106368 0.182540 -0.787390 0.265009 0.271277 0.252957 0.270120 0.256410 0.316410 0.236481 0.269886 0.248642 0.00000 1.96917229e-01 7.45143165e-01 1.05337774e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5005 1.8940 2.6774 3.3176 -163.7649 -129.7446 -152.2066 8.1618 0.5437 10.8961 -15.1928 18.8274 -3.6346 8.1618 0.5437 10.8961 -23.7239 146.6396 -32.8869 -34.3765 54.0269 -12.4526 -17.9822 23.7724 5.6331 -4.4147 -8714.8400 -3605.0344 -390.6610 169.8389 -197.7406 317.5331 -41.5707 -186.3690 -74.8649 -1955.0805 -1467.3150 -726.7197 -1.3627 -51.9024 80.8173 0 -2545.9728448 7.83E-9 1.09E-4 -11.2955112,13.9977407,-2.7022295,6.0680814,0.4042585,8.1009526 C01 [X(C15H9Cl4N1O1)] 0.1969172 0.7451432 1.0533777 @ 0.000024376 -0.000023822 0.000001414 0.000094391 0.000056649 0.000018050 0.000260979 -0.000087474 0.000022269 0.000024955 -0.000016508 -0.000012216 -0.000164015 -0.000095612 -0.000202001 0.000028144 -0.000193305 0.000209134 -0.000036908 -0.000088482 -0.000043660 -0.000006273 -0.000092350 0.000003245 0.000083384 0.000306696 0.000093974 0.000110553 -0.000046070 0.000002070 -0.000110390 -0.000052197 -0.000026112 -0.000036245 -0.000038561 -0.000045526 -0.000177292 -0.000280295 -0.000089925 -0.000069596 0.000057410 0.000014418 0.000279238 0.000130355 0.000041695 -0.000025704 0.000091290 0.000030543 -0.000135956 0.000149899 0.000013943 0.000227339 -0.000026168 -0.000009258 -0.000416563 -0.000040640 -0.000019073 0.000241419 0.000073175 -0.000064457 -0.000126628 0.000199379 0.000048841 -0.000009854 0.000007157 -0.000018828 0.000007721 0.000000535 -0.000005136 -0.000024039 0.000020237 0.000013435 -0.000058516 -0.000041670 -0.000008898 -0.000017225 0.000042633 0.000010075 -0.000047144 0.000078699 -0.000014477 0.000018399 -0.000038003 0.000041265 0.000018939 -0.000012883 0.000026514 0.000042511 -0.000040075 -0.000031317 351.9785999999998 AuxInfo=1/0/N:21,18,14,15,8,20,11,19,10,9,7,13,17,16,12,4,1,3,2,6,5/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,21.1/rA:30ClClClClO1NC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;;;s7s8;s7;s8s10;s6s7;s1s9;s10;s11;s2s12;s3s13s16;s14;s4s15s18;s5s6;s20;s8;s8;s14;s15;s18;s6;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000261091 EM64L-G09RevD.01 9-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C15H9Cl4NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 351.9785999999998 0 1 AuxInfo=1/0/N:21,18,14,15,8,20,11,19,10,9,7,13,17,16,12,4,1,3,2,6,5/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,21.1/rA:30ClClClClO1NC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;;;s7s8;s7;s8s10;s6s7;s1s9;s10;s11;s2s12;s3s13s16;s14;s4s15s18;s5s6;s20;s8;s8;s14;s15;s18;s6;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27443.inp" -scrdir="/scratch/" chk=000261091-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 000261091 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 35 35 35 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 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| 0.000411 0.000115 0.170483 0.031564 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.114631e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2107.7523954020 260 588 260 91 91 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 30 30 30 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 0 351.9785999999998 AuxInfo=1/0/N:21,18,14,15,8,20,11,19,10,9,7,13,17,16,12,4,1,3,2,6,5/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,21.1/rA:30ClClClClO1NC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;;;s7s8;s7;s8s10;s6s7;s1s9;s10;s11;s2s12;s3s13s16;s14;s4s15s18;s5s6;s20;s8;s8;s14;s15;s18;s6;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.598414 0.000000 3.258280 3.224416 0.000000 8.637679 10.015607 10.507466 0.000000 6.786410 4.741505 6.566329 6.723284 0.000000 6.091893 2.990755 5.243573 7.433323 2.343427 0.000000 4.120324 4.101896 4.643918 6.076196 3.167694 2.504536 0.000000 3.237506 6.113905 5.417412 5.419106 5.057114 4.925024 2.424322 0.000000 2.773765 4.611344 4.097644 6.446661 4.350461 3.793982 1.429730 1.515895 0.000000 5.092963 5.432134 6.088612 4.624236 3.254666 3.200881 1.477972 2.423419 2.351837 0.000000 4.698227 6.448661 6.454063 4.088277 4.430921 4.554746 2.355578 1.518333 2.365717 1.429710 0.000000 4.667980 2.787615 4.140294 7.241677 2.896517 1.425702 1.419383 3.762574 2.464581 2.649267 3.753643 0.000000 1.810955 4.108848 2.797975 7.822732 5.135914 4.281274 2.462042 2.620365 1.397544 3.682061 3.738559 2.857373 0.000000 6.497915 6.060983 7.248070 4.109399 3.126604 3.332661 2.642531 3.756508 3.743264 1.413850 2.458840 3.379070 5.025867 0.000000 5.851940 7.791611 7.836150 2.791623 5.270737 5.663534 3.695687 2.627720 3.746290 2.472272 1.404638 5.048066 5.090738 2.863090 0.000000 4.115297 1.817536 2.798269 8.490284 4.004607 2.454148 2.434155 4.298263 2.793826 3.871040 4.725040 1.424130 2.432483 4.765366 6.102373 0.000000 2.813096 2.795319 1.798281 8.764862 5.014095 3.768082 2.845864 3.886377 2.437738 4.294924 4.747063 2.487309 1.416214 5.458956 6.145960 1.412303 0.000000 7.378329 7.469674 8.503601 2.790097 4.223022 4.723544 3.874559 4.321174 4.734067 2.440584 2.816492 4.767016 6.098520 1.412165 2.473306 6.129261 6.710019 0.000000 7.084116 8.203322 8.735026 1.824353 5.149086 5.695935 4.254417 3.863199 4.710630 2.799976 2.405245 5.424739 6.101497 2.437079 1.409968 6.666743 6.974282 1.410254 0.000000 6.967487 4.001105 6.298987 7.259935 1.258997 1.410564 3.221492 5.470391 4.547697 3.520741 4.878819 2.504797 5.198487 3.308356 5.807015 3.577184 4.818360 4.554363 5.637091 0.000000 8.401956 4.642020 7.395029 8.152564 2.460077 2.457682 4.665643 6.948316 6.022005 4.860910 6.255517 3.815639 6.611475 4.344683 7.062947 4.721946 6.070534 5.428566 6.676783 1.526361 0.000000 3.131572 6.654653 5.626370 5.674119 6.068672 5.677479 3.209938 1.106455 2.184742 3.205956 2.196641 4.474944 2.952808 4.458453 2.987860 4.860251 4.272676 4.892335 4.283668 6.370713 7.811814 0.000000 3.249869 6.655064 5.717062 5.721005 5.358693 5.587520 3.160844 1.107510 2.177861 3.173586 2.192583 4.424429 3.008047 4.446868 3.018673 4.861622 4.323525 4.907354 4.313594 5.966526 7.477766 1.772439 0.000000 7.058968 5.670484 7.333809 4.953551 2.703089 2.746366 2.977985 4.613317 4.297352 2.190376 3.458516 3.242762 5.434508 1.090544 3.953468 4.657302 5.595971 2.163538 3.420798 2.581628 3.382013 5.336510 5.317658 0.000000 5.977222 8.624410 8.328859 2.923961 6.249082 6.670818 4.541697 2.927637 4.300123 3.471803 2.187888 5.940965 5.537275 3.956750 1.093765 6.875823 6.733041 3.460764 2.182714 6.842254 8.130626 3.027206 3.077790 5.047028 0.000000 8.447767 8.118951 9.420304 2.906259 4.648107 5.237051 4.804336 5.413929 5.770843 3.437124 3.909565 5.526896 7.113940 2.181893 3.454584 6.927800 7.631040 1.093305 2.173890 4.905323 5.502649 5.967171 5.986068 2.498661 4.350355 0.000000 6.602075 2.638951 5.316353 8.221267 3.216439 1.024519 3.318847 5.727491 4.515361 4.070218 5.414520 2.089529 4.811319 4.125406 6.519611 2.679332 4.067036 5.482857 6.512740 2.079742 2.534667 6.378743 6.451459 3.427050 7.527393 5.907456 0.000000 8.772855 4.961620 7.775068 8.069111 3.238094 2.697488 4.923630 7.211490 6.327448 5.001007 6.421881 4.109831 6.964375 4.319271 7.155245 5.062831 6.433417 5.330003 6.656565 2.192312 1.105213 7.975943 7.868426 3.256886 8.245078 5.289795 2.534481 0.000000 9.094227 5.623973 8.274034 8.101061 2.586362 3.374423 5.303273 7.430366 6.648473 5.292711 6.621212 4.636817 7.339220 4.621358 7.281389 5.616410 6.908356 5.511281 6.769167 2.149477 1.099425 8.355004 7.864757 3.693593 8.334870 5.449656 3.602527 1.797103 0.000000 8.614697 4.243440 7.204392 9.200270 3.118581 2.824621 5.198137 7.548404 6.465207 5.643976 7.029071 4.123890 6.843043 5.304159 7.949328 4.725906 6.097500 6.463165 7.670699 2.175853 1.106039 8.404259 8.048204 4.380855 8.999468 6.589715 2.634613 1.789247 1.789077 0.000000 C15H9Cl4NO 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 0 351.9785999999998 AuxInfo=1/0/N:21,18,14,15,8,20,11,19,10,9,7,13,17,16,12,4,1,3,2,6,5/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,21.1/rA:30ClClClClO1NC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;;;s7s8;s7;s8s10;s6s7;s1s9;s10;s11;s2s12;s3s13s16;s14;s4s15s18;s5s6;s20;s8;s8;s14;s15;s18;s6;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3164003 0.1402984 0.1002684 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= 12880 NPrTT= 63299 LenC2= 10655 LenP2D= 33048. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.55D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 241 241 241 242 242 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -2545.60888551220 -2544.87907443867 0.729811073535 -2545.63348067490 -0.754406236233 -2545.88058779710 -0.247107122204 -2545.94089073079 -0.060302933685 -2545.96778377971 -0.026893048918 -2545.97176847199 -0.003984692278 -2545.97261668874 -0.000848216753 -2545.97266989592 -0.000053207179 -2545.97268150851 -0.000011612592 -2545.97268408308 -0.000002574565 -2545.97284248374 -0.000158400660 -2545.97284212728 0.000000356455 -2545.97284232764 -0.000000200356 -2545.97284296830 -0.000000640663 -2545.97284300550 -0.000000037195 -2545.97284300937 -0.000000003878 -2545.97284300947 -0.000000000099 -2545.97284300949 -0.000000000021 -2545.97284300949 0.000000000001 -2545.97284301 20 2.537396202638e+03 -1.023032066921e+04 3.039199228162e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754025. IVT= 224950 IEndB= 224950 NGot= 939524096 MDV= 363659732 LenX= 363659732 LenY= 363591691 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= 33930 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584538320. 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.65D-14 1.08D-09 XBig12= 8.03D+02 2.00D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.65D-14 1.08D-09 XBig12= 1.30D+02 2.24D+00. 90 vectors produced by pass 2 Test12= 1.65D-14 1.08D-09 XBig12= 8.99D-01 1.33D-01. 90 vectors produced by pass 3 Test12= 1.65D-14 1.08D-09 XBig12= 1.96D-03 3.63D-03. 86 vectors produced by pass 4 Test12= 1.65D-14 1.08D-09 XBig12= 5.72D-07 6.55D-05. 25 vectors produced by pass 5 Test12= 1.65D-14 1.08D-09 XBig12= 1.17D-10 6.99D-07. 3 vectors produced by pass 6 Test12= 1.65D-14 1.08D-09 XBig12= 2.40D-14 1.87D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 474 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 337.764 0.619 245.070 4.212 -13.656 98.062 610.348 0.397 471.770 21.002 -45.893 178.118 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2863.900S Fri Mar 9 01:23:33 2018 -100.73556 -100.72798 -100.72662 -100.70794 -18.75562 -14.05795 -10.02562 -10.00107 -10.00045 -9.99531 -9.98950 -9.97622 -9.95182 -9.95115 -9.93772 -9.93607 -9.93343 -9.92903 -9.92753 -9.92721 -9.91959 -9.21444 -9.20684 -9.20547 -9.18696 -7.04046 -7.03332 -7.03158 -7.02639 -7.02591 -7.01872 -7.01787 -7.01746 -7.01683 -7.01269 -6.99905 -6.99863 -0.97123 -0.88968 -0.85610 -0.83198 -0.81473 -0.80254 -0.78736 -0.76486 -0.73836 -0.71186 -0.70345 -0.67966 -0.65956 -0.64893 -0.59962 -0.57239 -0.56481 -0.54555 -0.53206 -0.50329 -0.48992 -0.46944 -0.45050 -0.43946 -0.43088 -0.42758 -0.42518 -0.41703 -0.41052 -0.39757 -0.39604 -0.38994 -0.37940 -0.36830 -0.36305 -0.36094 -0.35467 -0.34509 -0.33939 -0.33156 -0.32396 -0.32031 -0.30743 -0.30531 -0.29661 -0.28824 -0.27636 -0.27342 -0.26453 -0.25273 -0.24420 -0.22854 -0.22276 -0.21130 -0.09009 -0.08063 -0.07541 -0.05620 -0.04142 -0.02712 -0.02092 -0.01749 0.00392 0.04060 0.05228 0.07680 0.08515 0.09579 0.10316 0.11366 0.12609 0.13429 0.13601 0.14749 0.15761 0.15794 0.16496 0.16712 0.19175 0.19406 0.19974 0.20880 0.21158 0.21714 0.22985 0.23833 0.24270 0.25093 0.25945 0.26021 0.26605 0.28227 0.28614 0.29241 0.29697 0.29859 0.31008 0.31435 0.32936 0.33185 0.34045 0.34472 0.35283 0.35696 0.35913 0.36884 0.37129 0.37998 0.38731 0.39304 0.39459 0.40738 0.41045 0.42080 0.42660 0.44411 0.44703 0.45165 0.46707 0.47460 0.49543 0.49737 0.50235 0.50912 0.51706 0.52737 0.53015 0.53206 0.56833 0.57370 0.57735 0.59135 0.60037 0.60820 0.61828 0.63067 0.64315 0.65275 0.66300 0.67614 0.67755 0.69111 0.69761 0.70618 0.71151 0.72221 0.73844 0.75200 0.78356 0.79155 0.80767 0.81106 0.82142 0.83528 0.84832 0.87975 0.89369 0.90586 0.92036 0.92192 0.93523 0.94681 0.96371 0.98004 0.98697 1.00456 1.02994 1.04299 1.05515 1.08278 1.09642 1.10610 1.12974 1.13803 1.16088 1.19379 1.20333 1.20711 1.23314 1.27018 1.27771 1.33136 1.41000 1.45301 1.49245 1.69844 5.82966 5.83218 5.85876 5.86491 5.87103 5.88132 5.89297 5.89663 5.90412 5.90605 5.90944 5.97682 8.70963 8.81857 8.86591 8.92958 22.23249 22.40715 22.41326 22.51311 22.54031 22.56848 22.59380 22.59630 22.63471 22.65451 22.68943 22.70745 22.72081 22.78408 22.80313 31.48696 41.54731 217.60192 217.72374 217.78168 217.84594 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 Cl Cl Cl Cl O N C C C C C C C C C C C C C C C H H H H H H H H H 0.021035 0.003929 0.049261 -0.055599 -0.211481 -0.472042 0.159309 -0.703758 0.467442 0.194532 0.292194 0.533960 -0.448571 -0.312725 -0.403320 -0.374345 -0.171901 -0.243776 -0.106396 0.182499 -0.787385 0.264982 0.271266 0.252928 0.270116 0.256419 0.316423 0.236478 0.269886 0.248639 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl Cl Cl O N C C C C C C C C C C C C C C C 0.021035 0.003929 0.049261 -0.055599 -0.211481 -0.155619 0.159309 -0.167510 0.467442 0.194532 0.292194 0.533960 -0.448571 -0.059797 -0.133204 -0.374345 -0.171901 0.012642 -0.106396 0.182499 -0.032382 0.00000 -1.78801484e-01 8.31947878e-01 -9.89575964e-01 3.37764329e+02 6.19193354e-01 2.45070041e+02 4.21184854e+00 -1.36555685e+01 9.80616744e+01 -54.1598 -5.6768 -3.6246 -2.1121 0.0013 0.0022 0.0028 35.1561 49.3496 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -54.1207 35.1535 49.3461 56.1409 66.8181 81.0820 91.4200 106.3304 127.6351 178.8930 184.7551 202.9195 222.9137 226.3821 238.5633 263.8586 284.2237 302.6919 331.4563 342.2267 363.1163 396.4547 412.8204 429.7572 466.0989 519.0722 528.9017 565.6027 573.3194 595.5769 609.8925 628.8195 652.1354 656.9890 683.1053 716.1235 735.9269 760.9447 781.8068 818.9079 852.6948 867.1074 869.8881 932.8028 942.8517 953.2111 968.6730 1024.3228 1030.5224 1054.0560 1069.5269 1127.0370 1132.5551 1185.6249 1205.9887 1226.0132 1241.2189 1271.4057 1287.3660 1334.3832 1362.9018 1376.3851 1393.2762 1409.3367 1419.8765 1423.8493 1443.7580 1464.4918 1465.1404 1475.0276 1567.0301 1581.8960 1592.2483 1612.5768 1646.6858 2990.5998 2992.1124 3038.1500 3076.4855 3135.5840 3160.6966 3168.1676 3199.4570 3501.6879 1.0291 11.3564 7.8942 8.3637 3.9216 16.6373 5.2373 12.2574 9.4010 9.3484 11.8090 28.7466 3.4692 7.1241 8.6599 5.6040 5.0828 6.7987 23.1431 6.0188 5.8212 6.7253 9.9344 2.9967 4.8887 3.6270 5.0841 3.9116 2.3282 1.9066 4.8902 6.9019 7.8374 6.8445 6.5326 4.3938 6.4710 6.6304 4.3125 1.6814 4.6863 1.8772 3.1226 4.8845 1.5412 1.9435 1.9835 7.1106 1.7135 3.9940 2.0709 1.8964 1.1449 2.1366 1.6004 2.7881 5.2919 1.4700 4.9756 6.0256 7.9456 1.2421 5.2645 4.2055 2.1844 1.6401 1.3116 1.5871 1.5833 1.5988 10.3882 7.9390 8.7967 7.8125 6.3411 1.0382 1.0617 1.0985 1.0981 1.0985 1.0934 1.0904 1.0948 1.0762 0.0018 0.0083 0.0113 0.0155 0.0103 0.0644 0.0258 0.0817 0.0902 0.1763 0.2375 0.6974 0.1016 0.2151 0.2904 0.2299 0.2419 0.3670 1.4980 0.4153 0.4522 0.6228 0.9975 0.3261 0.6258 0.5758 0.8379 0.7373 0.4509 0.3985 1.0717 1.6079 1.9638 1.7406 1.7960 1.3276 2.0648 2.2620 1.5530 0.6644 2.0075 0.8316 1.3922 2.5041 0.8072 1.0404 1.0966 4.3957 1.0721 2.6145 1.3957 1.4193 0.8652 1.7696 1.3714 2.4692 4.8035 1.4000 4.8585 6.3214 8.6958 1.3864 6.0212 4.9215 2.5946 1.9591 1.6108 2.0055 2.0025 2.0494 15.0295 11.7050 13.1398 11.9697 10.1307 5.4706 5.6000 5.9743 6.1237 6.3636 6.4359 6.4484 6.6027 7.7747 0.0249 1.0584 0.8397 2.3315 7.6391 1.5105 0.1817 1.5771 3.4184 0.9650 1.2799 0.1269 4.4517 1.1132 0.2556 1.1600 2.1784 2.3340 0.3733 0.3019 0.5970 0.7609 34.6763 7.2783 18.3391 1.7465 5.1249 10.5993 13.0989 73.0763 0.2358 6.6822 7.2794 11.8744 5.7797 0.3337 31.6129 40.4621 15.0340 31.6931 33.8117 12.2878 19.9708 8.9331 5.0118 6.4205 33.6197 2.0484 6.4181 2.1593 25.9546 3.5018 0.3017 40.3346 20.1487 81.1082 76.2186 10.1965 30.8700 66.0776 20.4812 58.7206 33.6788 115.6589 20.6173 55.3687 120.1996 3.8323 39.0766 170.5758 12.1895 24.6422 6.4279 28.6076 119.0064 6.2037 2.9017 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