Gaussian 09 GINC-KIMIK2027 CBGUSER 000230970 EM64L-G09RevD.01 3-Jan-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 474.2929999999998 0 1 AuxInfo=1/0/N:17,13,18,19,12,11,15,14,16,10,20,21,1,2,3,4,5,9,7,8,6/E:(15,16,17)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,11.3,18.1/rA:30BrBrClClClOOOO1CC3CC3C3C3C3CC3CC3CHHHHHHHHH/rB:;;;;;;;;s6;s10;s1s10;s11;s7s13;s2s11;s8s14;s12;s15s16;s7s8;s6s9;s3s4s5s20;s10;s12;s13;s17;s17;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22207.inp" -scrdir="/scratch/" chk=000230970.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 000230970 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 79 79 35 35 35 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 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 3 0 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 1 2 3 4 5 6 6 7 7 8 8 9 10 10 10 11 11 12 12 13 13 14 15 16 17 17 17 18 19 19 20 12 15 21 21 21 10 20 14 19 16 19 20 11 12 22 13 15 17 23 14 24 16 18 18 25 26 27 28 29 30 21 1.9902 1.909 1.7422 1.7487 1.7527 1.4735 1.3662 1.3852 1.4674 1.3833 1.4689 1.195 1.5111 1.5386 1.1226 1.4216 1.3951 1.5117 1.1163 1.3738 1.0938 1.4312 1.415 1.3758 1.1 1.1031 1.0986 1.09 1.0984 1.0982 1.5398 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 14 16 6 6 6 11 11 12 10 10 13 1 1 1 10 10 17 11 11 14 7 7 13 2 2 11 8 8 14 12 12 12 25 25 26 15 15 16 7 7 7 8 8 29 6 6 9 3 3 3 4 4 5 6 7 8 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 20 19 19 11 12 22 12 22 22 13 15 15 10 17 23 17 23 23 14 24 24 13 16 16 11 18 18 14 18 18 25 26 27 26 27 27 16 28 28 8 29 30 29 30 30 9 21 21 4 5 20 5 20 20 118.3732 106.1008 106.0608 105.4494 105.8619 108.0233 112.852 111.696 112.4149 118.5234 120.9328 120.543 107.0921 109.4585 104.9228 113.4065 110.1876 111.335 116.6878 120.6883 122.6188 128.0448 109.8689 122.086 120.4237 116.5564 123.0199 109.9986 128.0574 121.9439 111.2217 111.623 112.1892 106.9937 107.3523 107.1821 115.7191 122.1277 122.1529 107.9682 107.9223 107.8963 107.8341 107.8211 117.0916 126.5257 105.4195 128.0363 109.7904 109.6317 109.5607 109.1091 109.6102 109.1224 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 20 10 10 19 19 14 14 14 19 19 16 16 16 6 6 12 12 22 22 6 6 6 11 11 11 22 22 22 10 10 15 15 10 10 13 13 1 1 1 10 10 10 23 23 23 11 11 24 24 7 7 13 13 2 2 11 11 8 8 14 14 6 6 6 9 9 9 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 20 20 20 20 20 20 10 10 10 20 20 14 14 19 19 19 16 16 19 19 19 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 17 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 21 21 21 21 21 21 11 12 22 9 21 13 16 8 29 30 14 18 7 29 30 13 15 13 15 13 15 1 17 23 1 17 23 1 17 23 14 24 14 24 2 18 2 18 25 26 27 25 26 27 25 26 27 7 16 7 16 8 18 8 18 16 28 16 28 15 28 15 28 3 4 5 3 4 5 136.5909 -103.5817 17.0362 -6.6043 174.8663 -179.8109 0.3364 -0.5078 115.8051 -116.7919 -0.2869 179.7446 0.4888 -115.8816 116.8219 16.3152 -163.3527 -98.7843 81.5478 133.4082 -46.2597 68.3749 -52.4804 -178.0402 -176.7739 62.3709 -63.1889 -49.3443 -170.1996 64.2406 -179.5545 -0.3513 0.1148 179.3179 -0.3594 179.6935 179.9794 0.0322 176.3489 -64.2327 56.0898 -64.1395 55.2789 175.6013 60.8048 -179.7768 -59.4544 179.9962 -0.1673 0.8097 -179.3538 -0.032 179.9387 -179.8951 0.0757 179.9263 0.1368 -0.1247 -179.9142 -179.9626 -0.1732 0.0723 179.8617 179.2784 -60.1886 59.2409 0.7788 121.3118 -119.2587 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 164 180 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= 11935 NPrTT= 57726 LenC2= 10263 LenP2D= 31764. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 254 RedAO= T EigKep= 3.67D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00179 0.00196 0.00442 0.00499 0.00753 0.00881 0.01473 0.01813 0.01955 0.02022 0.02045 0.02129 0.02161 0.02206 0.02239 0.02576 0.03840 0.04951 0.05338 0.05568 0.05765 0.05791 0.05885 0.07355 0.08080 0.09889 0.10313 0.11011 0.11354 0.11518 0.11781 0.14409 0.15817 0.15993 0.16003 0.16029 0.16074 0.17265 0.17663 0.18068 0.20194 0.21164 0.22815 0.23316 0.23655 0.24109 0.24237 0.24878 0.24996 0.25043 0.25120 0.25408 0.25762 0.26062 0.26868 0.27675 0.29029 0.29225 0.30663 0.31275 0.31476 0.31677 0.32436 0.33209 0.33577 0.33689 0.33795 0.33865 0.33879 0.34430 0.34504 0.34832 0.35301 0.37957 0.38282 0.40601 0.43013 0.45730 0.47256 0.47467 0.48343 0.49917 0.56968 1.02918 RFO step: Lambda=-3.22740678D-07. 1 2 3 0.00151190 0.00000221 0.00000000 0.00000160 0.00000015 0.00000015 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 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 3.87617 3.71508 3.47165 3.50866 3.54649 2.82628 2.60631 2.67018 2.81376 2.66393 2.82090 2.34504 2.88670 2.91464 2.08705 2.69964 2.67874 2.89096 2.08318 2.63018 2.06391 2.66736 2.68310 2.63624 2.09135 2.08164 2.08208 2.06206 2.08494 2.08316 2.93823 2.03717 1.84419 1.84145 1.90894 1.86159 1.88883 1.96163 1.92069 1.91994 2.08867 2.11814 2.07633 1.88736 1.90543 1.78817 2.02293 1.88470 1.95946 2.05893 2.09880 2.12520 2.22622 1.92756 2.12940 2.10440 2.03184 2.14693 1.93350 2.22458 2.12510 1.91492 1.93595 1.92565 1.89739 1.88882 1.90023 2.02966 2.12663 2.12688 1.87686 1.90425 1.90350 1.90004 1.90018 1.97647 2.20328 1.90628 2.17358 1.91313 1.90362 1.92696 1.90707 1.92487 1.88780 1.62182 -2.53578 -0.47064 0.00162 -3.13039 -3.11282 0.02926 -0.04515 2.01302 -2.10309 -0.02728 3.11493 0.04440 -2.01649 2.10448 0.42242 -2.72960 -1.64175 1.48942 2.49519 -0.65682 1.25377 -0.89139 -3.10643 -2.93753 1.20049 -1.01455 -0.79086 -2.93602 1.13212 3.13796 -0.02709 0.00654 3.12468 0.00904 -3.13776 3.14028 -0.00652 3.08928 -1.09736 1.00980 -1.05827 1.03828 -3.13775 1.11880 -3.06783 -0.96068 3.13930 -0.00283 0.02153 -3.12060 -0.00123 3.13979 3.14082 -0.00135 3.13895 0.00301 0.00236 -3.13358 -3.14065 -0.00472 0.00162 3.13755 -3.07388 -0.95697 1.12765 0.07709 2.19400 -2.00456 0.00005 0.00000 -0.00007 0.00001 -0.00015 -0.00007 -0.00014 0.00002 -0.00001 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-0.00040 -0.00032 -0.00021 -0.00018 0.00035 0.00039 0.00031 -0.00010 -0.00018 0.00008 -0.00001 -0.00004 -0.00013 -0.00027 -0.00009 -0.00020 -0.00056 -0.00038 -0.00049 -0.00037 -0.00020 -0.00030 -0.00017 -0.00018 -0.00009 -0.00009 0.00001 0.00010 -0.00007 0.00001 -0.00004 -0.00005 -0.00005 -0.00029 -0.00030 -0.00030 -0.00015 -0.00016 -0.00016 0.00013 0.00009 0.00014 0.00010 -0.00002 -0.00005 0.00001 -0.00001 0.00014 0.00006 0.00006 -0.00002 -0.00009 -0.00001 -0.00006 0.00003 -0.00061 -0.00086 -0.00077 -0.00056 -0.00081 -0.00072 0.00006 0.00000 0.00024 -0.00018 -0.00022 -0.00010 0.00001 0.00003 0.00002 0.00003 -0.00003 -0.00004 0.00007 0.00007 -0.00004 0.00002 0.00003 -0.00002 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00008 -0.00010 -0.00001 -0.00022 -0.00006 -0.00004 0.00022 -0.00009 -0.00010 0.00013 -0.00008 -0.00009 -0.00003 0.00003 0.00000 -0.00007 0.00003 -0.00001 0.00009 0.00004 -0.00009 0.00000 0.00003 -0.00003 0.00003 -0.00002 -0.00001 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0.00075 -0.00003 -0.00006 -0.00072 0.00060 -0.00006 0.00004 0.00004 -0.00003 -0.00003 -0.00069 -0.00069 0.00008 0.00008 -0.00182 -0.00205 -0.00170 -0.00244 -0.00268 -0.00233 3.87626 3.71507 3.47205 3.50854 3.54615 2.82607 2.60631 2.67025 2.81376 2.66400 2.82083 2.34491 2.88672 2.91473 2.08702 2.69965 2.67882 2.89095 2.08315 2.63020 2.06390 2.66734 2.68307 2.63627 2.09135 2.08163 2.08208 2.06205 2.08502 2.08303 2.93789 2.03732 1.84410 1.84138 1.90895 1.86149 1.88880 1.96171 1.92076 1.91989 2.08863 2.11817 2.07633 1.88713 1.90544 1.78825 2.02299 1.88483 1.95940 2.05889 2.09886 2.12519 2.22622 1.92753 2.12943 2.10431 2.03190 2.14696 1.93347 2.22457 2.12514 1.91499 1.93594 1.92561 1.89742 1.88878 1.90022 2.02960 2.12672 2.12685 1.87683 1.90423 1.90342 1.90003 1.90017 1.97662 2.20305 1.90626 2.17384 1.91305 1.90324 1.92693 1.90713 1.92470 1.88841 1.62429 -2.53327 -0.46825 0.00257 -3.13008 -3.11083 0.03196 -0.04937 2.00876 -2.10723 -0.02988 3.11303 0.04858 -2.01227 2.10855 0.42303 -2.72928 -1.64107 1.48981 2.49583 -0.65648 1.25347 -0.89156 -3.10669 -2.93784 1.20032 -1.01481 -0.79106 -2.93609 1.13197 3.13775 -0.02728 0.00662 3.12477 0.00920 -3.13753 3.14015 -0.00657 3.08879 -1.09777 1.00934 -1.05902 1.03760 -3.13847 1.11824 -3.06832 -0.96120 3.14005 -0.00286 0.02228 -3.12064 -0.00129 3.13907 3.14142 -0.00140 3.13899 0.00305 0.00233 -3.13360 -3.14134 -0.00541 0.00170 3.13763 -3.07571 -0.95903 1.12594 0.07465 2.19133 -2.00689 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000153 0.000034 0.008255 0.001512 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.507352e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 4 5 6 6 7 7 8 8 9 10 10 10 11 11 12 12 13 13 14 15 16 17 17 17 18 19 19 20 12 15 21 21 21 10 20 14 19 16 19 20 11 12 22 13 15 17 23 14 24 16 18 18 25 26 27 28 29 30 21 2.0512 1.9659 1.8371 1.8567 1.8767 1.4956 1.3792 1.413 1.489 1.4097 1.4928 1.2409 1.5276 1.5424 1.1044 1.4286 1.4175 1.5298 1.1024 1.3918 1.0922 1.4115 1.4198 1.395 1.1067 1.1016 1.1018 1.0912 1.1033 1.1024 1.5548 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 10 14 16 6 6 6 11 11 12 10 10 13 1 1 1 10 10 17 11 11 14 7 7 13 2 2 11 8 8 14 12 12 12 25 25 26 15 15 16 7 7 7 8 8 29 6 6 9 3 3 3 4 4 5 6 7 8 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 20 19 19 11 12 22 12 22 22 13 15 15 10 17 23 17 23 23 14 24 24 13 16 16 11 18 18 14 18 18 25 26 27 26 27 27 16 28 28 8 29 30 29 30 30 9 21 21 4 5 20 5 20 20 116.7212 105.6645 105.5071 109.374 106.661 108.2217 112.3933 110.0475 110.0043 119.672 121.3607 118.9647 108.138 109.173 102.4548 115.9051 107.9852 112.2687 117.9682 120.2525 121.7651 127.5532 110.4409 122.0059 120.5734 116.4161 123.0098 110.7815 127.4591 121.7594 109.7168 110.922 110.3316 108.7125 108.2213 108.8751 116.2908 121.8471 121.8612 107.536 109.1057 109.0623 108.8642 108.8726 113.2437 126.2389 109.2219 124.5368 109.6143 109.0696 110.4069 109.267 110.2867 108.163 -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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 20 20 20 10 10 19 19 14 14 14 19 19 16 16 16 6 6 12 12 22 22 6 6 6 11 11 11 22 22 22 10 10 15 15 10 10 13 13 1 1 1 10 10 10 23 23 23 11 11 24 24 7 7 13 13 2 2 11 11 8 8 14 14 6 6 6 9 9 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 20 20 20 20 20 10 10 10 20 20 14 14 19 19 19 16 16 19 19 19 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 17 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 21 21 21 21 21 11 12 22 9 21 13 16 8 29 30 14 18 7 29 30 13 15 13 15 13 15 1 17 23 1 17 23 1 17 23 14 24 14 24 2 18 2 18 25 26 27 25 26 27 25 26 27 7 16 7 16 8 18 8 18 16 28 16 28 15 28 15 28 3 4 5 3 4 92.9233 -145.2897 -26.9658 0.0931 -179.3579 -178.3517 1.6764 -2.5871 115.3374 -120.498 -1.563 178.4724 2.5441 -115.5366 120.5778 24.2027 -156.3946 -94.0652 85.3375 142.9641 -37.6332 71.8359 -51.0728 -177.9853 -168.3081 68.7832 -58.1293 -45.3131 -168.2218 64.8657 179.7916 -1.5519 0.3746 179.031 0.5178 -179.7804 179.9246 -0.3735 177.0025 -62.874 57.8571 -60.6345 59.4891 -179.7798 64.1026 -175.7738 -55.0427 179.8686 -0.1624 1.2336 -178.7974 -0.0705 179.8965 179.9558 -0.0772 179.8485 0.1727 0.1352 -179.5407 -179.9462 -0.2704 0.0927 179.7685 -176.1206 -54.8305 64.6094 4.4169 125.707 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 474.2929999999998 AuxInfo=1/0/N:17,13,18,19,12,11,15,14,16,10,20,21,1,2,3,4,5,9,7,8,6/E:(15,16,17)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,11.3,18.1/rA:30BrBrClClClOOOO1CC3CC3C3C3C3CC3CC3CHHHHHHHHH/rB:;;;;;;;;s6;s10;s1s10;s11;s7s13;s2s11;s8s14;s12;s15s16;s7s8;s6s9;s3s4s5s20;s10;s12;s13;s17;s17;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.816846 0.000000 5.221318 7.935715 0.000000 4.097125 7.365962 2.855837 0.000000 5.682994 7.114132 2.856391 2.852464 0.000000 3.165862 4.582505 3.864612 2.913876 2.895302 0.000000 7.573695 6.022201 7.873933 6.705851 5.243592 4.942702 0.000000 8.324380 5.319460 9.465074 8.482204 7.106362 6.157492 2.375064 0.000000 3.285048 5.154186 2.943987 3.661637 3.643646 2.288702 6.877643 7.841526 0.000000 2.851038 3.158007 5.117566 4.217425 4.276166 1.473476 4.995707 5.649410 2.800921 0.000000 4.265463 2.878831 6.108590 5.142266 4.594695 2.375079 3.713203 4.139771 4.005086 1.511149 0.000000 1.990215 3.561429 5.801002 4.329184 5.242897 2.403723 5.801645 6.417599 3.671494 1.538645 2.541050 0.000000 5.147069 4.213324 6.084896 4.925816 3.987538 2.615635 2.480192 3.606760 4.603131 2.521164 1.421622 3.447003 0.000000 6.430521 4.656656 7.286688 6.178140 4.948031 3.977817 1.385154 2.305671 5.862691 3.761327 2.379617 4.617545 1.373780 0.000000 5.031745 1.908977 7.319344 6.505006 5.880682 3.684313 4.116469 3.697148 4.944446 2.529262 1.395082 3.305867 2.446018 2.747709 0.000000 6.968749 4.110478 8.350988 7.378353 6.193127 4.895013 2.305318 1.383338 6.552865 4.284182 2.773110 5.086390 2.454461 1.431191 2.363154 0.000000 2.872433 4.707207 6.132636 4.011489 5.215559 2.828399 5.446112 6.390041 4.623082 2.549678 3.082755 1.511748 3.422260 4.503212 4.010808 5.198256 0.000000 6.404169 2.839300 8.401384 7.555358 6.624502 4.821461 3.608017 2.480482 6.200534 3.850239 2.469781 4.587169 2.888842 2.454509 1.414980 1.375775 5.030741 0.000000 8.682832 6.384757 9.227371 8.147203 6.622027 6.205469 1.467385 1.468946 8.041530 6.031621 4.599250 6.817309 3.629262 2.280184 4.579146 2.279427 6.544807 3.630782 0.000000 3.287749 5.316689 2.683722 2.690005 2.685381 1.366228 6.046747 7.283409 1.195028 2.439471 3.533774 3.307486 3.834431 5.144540 4.712869 6.034564 3.917556 5.895421 7.314957 0.000000 4.307577 6.747023 1.742155 1.748651 1.752730 2.314358 6.306562 7.941810 2.463062 3.721222 4.596670 4.412882 4.459874 5.697603 5.902141 6.820344 4.575908 6.944962 7.692335 1.539800 0.000000 2.938413 2.862932 5.093058 4.773139 4.684560 2.110672 5.757208 6.175435 2.346450 1.122598 2.190448 2.223717 3.350351 4.480879 2.789423 4.806450 3.525618 4.159063 6.694094 2.496384 3.993634 0.000000 2.520158 2.930696 6.815838 5.439754 6.260788 3.389367 6.174104 6.390584 4.447969 2.190638 2.832740 1.116262 3.946535 4.914154 3.111786 5.079639 2.181587 4.346222 6.999298 4.269113 5.479929 2.600218 0.000000 5.026241 5.070657 5.342559 4.017364 3.098701 2.219778 2.822180 4.474078 4.345012 2.729078 2.191972 3.567552 1.093832 2.168819 3.437810 3.459996 3.304418 3.982590 4.195251 3.371813 3.664560 3.631816 4.317007 0.000000 3.877259 4.592840 6.810545 4.696194 5.455907 3.251319 4.641707 5.498736 5.285427 2.852775 2.804742 2.167757 2.922749 3.760355 3.599684 4.402766 1.099972 4.372725 5.643202 4.522268 5.151613 3.910011 2.540946 2.986409 0.000000 3.092349 5.469553 5.353688 3.007257 4.397214 2.460022 5.380881 6.699871 4.342123 2.791793 3.413986 2.175138 3.429329 4.603040 4.585355 5.549764 1.103099 5.581070 6.637633 3.442291 3.768801 3.787127 3.109311 2.961837 1.770882 0.000000 3.022012 5.343055 6.808743 4.524003 6.132501 3.818148 6.368599 7.238542 5.395678 3.511974 4.104092 2.178734 4.479020 5.477667 4.882299 6.095023 1.098636 5.870948 7.412560 4.764919 5.352070 4.373581 2.546117 4.355676 1.771379 1.771962 0.000000 7.127893 2.954172 9.357083 8.590134 7.666078 5.810339 4.467486 2.813526 7.019109 4.726813 3.459642 5.368703 3.978816 3.453786 2.197869 2.162610 5.896675 1.089977 4.188223 6.829258 7.952691 4.889401 4.946187 5.072547 5.239279 6.541870 6.651057 0.000000 9.387102 6.996097 9.438295 8.629970 6.784939 6.721603 2.086061 2.086280 8.392319 6.648606 5.245383 7.592510 4.261731 2.977960 5.225471 2.976830 7.408526 4.262374 1.098392 7.705503 8.014076 7.212136 7.822631 4.752417 6.572002 7.423048 8.329896 4.745975 0.000000 9.163497 7.008111 9.946327 8.607907 7.308356 6.845777 2.085566 2.085950 8.822054 6.662317 5.255984 7.253122 4.269812 2.984735 5.236320 2.983394 6.792911 4.270839 1.098174 8.030622 8.349183 7.420410 7.395329 4.763882 5.804301 6.912473 7.552140 4.754366 1.873797 0.000000 0.2030326 0.1218535 0.0889889 -18.83221 -18.80142 -10.08259 -10.07046 -10.03732 -9.99983 -9.99564 -9.99198 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0.000000 8.445553 5.407177 8.885046 9.047424 7.004014 6.344053 2.405159 0.000000 4.507627 4.703433 2.983922 3.818156 3.720477 2.337874 6.139634 6.918530 0.000000 2.925054 3.235873 5.237502 4.406301 4.438864 1.495602 5.068923 5.732456 2.805357 0.000000 4.338169 2.951140 5.917723 5.476827 4.640440 2.467001 3.770647 4.206344 3.481994 1.527575 0.000000 2.051178 3.712901 6.330171 4.796071 5.382692 2.436889 5.817278 6.478726 4.158873 1.542360 2.550982 0.000000 5.281820 4.280919 5.904728 5.477604 3.971140 2.791873 2.516166 3.641463 4.045596 2.556356 1.428589 3.433806 0.000000 6.566665 4.733433 6.925817 6.770961 4.868992 4.164040 1.412998 2.321972 5.120665 3.819358 2.417242 4.632211 1.391829 0.000000 5.070100 1.965934 6.967288 6.788665 5.924206 3.769773 4.167128 3.744769 4.267387 2.568407 1.417531 3.370022 2.451861 2.767835 0.000000 7.060315 4.189310 7.834406 7.861843 6.106753 5.042233 2.319917 1.409689 5.676662 4.338214 2.810670 5.124276 2.451943 1.411508 2.390964 0.000000 2.934085 4.980791 6.774202 4.793367 5.238850 2.904462 5.546973 6.592995 5.097648 2.604023 3.206354 1.529829 3.498367 4.628751 4.214608 5.375699 0.000000 6.447205 2.892138 7.888864 7.910064 6.596528 4.926981 3.642354 2.515051 5.347424 3.891216 2.493642 4.641906 2.883477 2.451813 1.419835 1.395040 5.240204 0.000000 8.851156 6.496982 8.696735 8.811853 6.467416 6.417021 1.488978 1.492755 7.172595 6.124562 4.676141 6.872997 3.678177 2.312954 4.643222 2.311007 6.717367 3.679785 0.000000 4.088837 5.119113 2.790079 2.804773 2.785467 1.379202 5.712127 6.861126 1.240939 2.448273 3.263879 3.638243 3.565221 4.796430 4.384961 5.613751 4.271462 5.482551 6.923375 0.000000 5.005734 6.656521 1.837120 1.856704 1.876721 2.394110 6.242074 7.777459 2.478958 3.799267 4.536340 4.751347 4.450349 5.619080 5.771627 6.650976 5.006490 6.755869 7.566648 1.554844 0.000000 2.928903 2.801158 5.169628 4.722159 4.994744 2.118861 5.842901 6.228284 2.406123 1.104420 2.170228 2.182673 3.391586 4.532753 2.746384 4.827933 3.530897 4.135303 6.779289 2.524183 4.033808 0.000000 2.529402 3.092056 7.246676 5.874685 6.346894 3.390914 6.074060 6.343802 4.814173 2.155010 2.757724 1.102369 3.826938 4.813281 3.104634 5.016102 2.198579 4.320184 6.941043 4.501836 5.743093 2.522323 0.000000 5.208952 5.143285 5.357220 4.688203 3.086891 2.425657 2.834579 4.496308 3.998557 2.762010 2.192229 3.536335 1.092172 2.174977 3.445560 3.447907 3.303649 3.975529 4.224844 3.228258 3.779557 3.703468 4.189371 0.000000 3.938318 4.943040 7.156044 5.427229 5.261310 3.263727 4.646901 5.695165 5.424733 2.869440 2.902764 2.169685 2.897920 3.819222 3.840697 4.578387 1.106697 4.624768 5.763855 4.626780 5.373571 3.900843 2.566021 2.814025 0.000000 3.120575 5.729522 6.100923 3.879293 4.494325 2.579471 5.680825 7.057956 4.885573 2.877242 3.629141 2.181136 3.680395 4.906976 4.848608 5.864693 1.101556 5.880235 6.993394 3.871889 4.295604 3.814015 3.110143 3.162804 1.794553 0.000000 3.062682 5.544368 7.695408 5.479037 6.230757 3.917360 6.433442 7.378183 6.056469 3.542430 4.174184 2.173849 4.521615 5.555281 5.012896 6.208116 1.101791 6.006640 7.538912 5.253791 5.940983 4.341424 2.516160 4.359300 1.789210 1.792382 0.000000 7.147730 2.988870 8.768923 8.900581 7.637592 5.902991 4.497453 2.834935 6.126792 4.768341 3.483798 5.439721 3.974663 3.448131 2.200372 2.178056 6.130128 1.091193 4.228491 6.398826 7.728970 4.853105 4.953785 5.066689 5.537480 6.847696 6.809100 0.000000 9.568289 7.110671 8.717315 9.166718 6.599757 6.917938 2.123616 2.123818 7.398283 6.746387 5.326213 7.653246 4.318212 3.021916 5.294603 3.019051 7.568092 4.318739 1.103303 7.231967 7.779771 7.321840 7.779774 4.788704 6.668773 7.756374 8.450129 4.793695 0.000000 9.389644 7.173851 9.589805 9.472810 7.184905 7.125179 2.122357 2.123222 8.100065 6.808660 5.385800 7.366893 4.366389 3.057881 5.352271 3.054649 7.037413 4.365776 1.102360 7.760601 8.360835 7.542359 7.387028 4.839726 6.003894 7.350449 7.751486 4.837377 1.841855 0.000000 0.1712416 0.1228480 0.0880584 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 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= 11935 NPrTT= 57726 LenC2= 10243 LenP2D= 31515. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 254 RedAO= T EigKep= 4.08D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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 1 1 -2168.90117733110 -2168.61872004145 0.282457289655 -2169.06088009729 -0.442160055843 -2169.02043159394 0.040448503351 -2169.20227756619 -0.181845972255 -2169.22739624670 -0.025118680506 -2169.22869096062 -0.001294713919 -2169.22928335851 -0.000592397886 -2169.22930319089 -0.000019832382 -2169.22930564330 -0.000002452412 -2169.22930594785 -0.000000304552 -2169.22930600152 -0.000000053673 -2169.22930600478 -0.000000003251 -2169.22930600529 -0.000000000512 -2169.22930600540 -0.000000000116 -2169.22930600542 -0.000000000015 -2169.22930601 16 2.145510888430e+03 -9.352273740893e+03 2.917949779074e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916071. IVT= 215206 IEndB= 215206 NGot= 939524096 MDV= 414898586 LenX= 414898586 LenY= 414833629 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.88276394e+00 3.69547266e-01 9.18074645e-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 35 35 17 17 17 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.015273380 -0.010622678 -0.001158702 -0.003848211 -0.016918734 -0.013065685 -0.042491448 0.016175049 -0.028700187 -0.016598738 -0.020796302 0.050341956 0.039036818 0.041478068 0.002964238 0.005435194 -0.002249406 0.005961464 -0.004008410 0.012465082 0.009632552 0.016168090 -0.003021441 -0.003917971 -0.022992032 -0.020983482 -0.061765722 -0.001466524 0.001308973 -0.009591673 -0.008917748 0.001678540 0.001069079 0.014315894 -0.011177798 -0.004383411 -0.005964752 0.001828379 0.002777655 0.011376272 -0.014017971 -0.010761557 0.008484187 0.002827827 0.002126239 -0.017438516 0.009128773 0.008476511 -0.001618899 0.005224555 0.014944155 0.002592182 -0.006545022 -0.005098283 0.004896246 0.005083072 0.003014896 0.019129492 0.020984058 0.047375306 0.005103920 -0.019879385 -0.020487206 0.002267747 -0.001968747 0.010709253 -0.004914315 0.007803141 -0.000082543 0.002604512 -0.001329055 -0.001669452 0.004749680 -0.000432183 -0.001038223 -0.000660393 -0.000585784 -0.001513697 -0.000805082 -0.003872294 -0.000978645 0.000501914 -0.000497940 -0.000473333 0.005269841 0.003640850 0.003730598 0.005066458 0.005271856 0.001562388 0.061765722 0.015572342 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2169.26045644694 -2169.26079330966 -0.000336862719 -2169.26079670112 -0.000003391457 -2169.26079622721 0.000000473907 -2169.26079742841 -0.000001201197 -2169.26079752113 -0.000000092721 -2169.26079752316 -0.000000002028 -2169.26079752376 -0.000000000597 -2169.26079752381 -0.000000000058 -2169.26079752377 0.000000000042 -2169.26079752 10 2.144144024405e+03 -9.249257036540e+03 2.867300208847e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916071. IVT= 215206 IEndB= 215206 NGot= 939524096 MDV= 414898586 LenX= 414898586 LenY= 414833629 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.739007 -100.737767 -100.737649 -18.847151 -18.837417 -18.835417 -18.806883 -10.099432 -10.080632 -10.040149 -10.005846 -10.001375 -9.998132 -9.989177 -9.982074 -9.959642 -9.948397 -9.943876 -9.909740 -9.217478 -9.216300 -9.216270 -7.044218 -7.043365 -7.043240 -7.029219 -7.028975 -7.027980 -7.027860 -7.027505 -7.027397 -1.056561 -1.055022 -0.981292 -0.972204 -0.873161 -0.834307 -0.786957 -0.778336 -0.777747 -0.774622 -0.738807 -0.707700 -0.700034 -0.677786 -0.652938 -0.626635 -0.596617 -0.585494 -0.567042 -0.528743 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6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 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 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 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 1.21438 0.76837 1.00828 1.29931 1.34473 0.24661 0.50018 0.53877 0.02434 0.03331 0.03478 1.21530 0.79229 1.35231 1.10338 1.20296 0.50452 0.32927 0.40733 0.02187 0.01343 0.01704 0.74388 1.22395 0.97507 1.01075 1.10055 0.90300 1.79866 1.79622 1.79148 0.22742 0.22768 0.22817 0.87398 0.84211 0.78050 0.84066 0.79925 0.67994 0.74389 1.22395 0.97507 1.01091 1.09986 0.90732 1.79189 1.79941 1.79493 0.22827 0.22729 0.22790 0.78444 0.88385 0.82416 0.71015 0.85168 0.77486 0.74388 1.22395 0.97502 1.01105 1.09693 0.91080 1.79478 1.79522 1.79625 0.22798 0.22806 0.22789 0.82113 0.82598 0.84005 0.77450 0.79481 0.80857 1.13238 0.85927 0.94798 0.91492 1.16029 1.08191 1.18015 0.36735 0.26624 0.34116 1.13242 0.85924 0.95477 0.90986 0.99157 1.17826 1.23558 0.20159 0.37510 0.41972 1.13242 0.85924 0.95526 0.90929 1.10374 1.10234 1.19845 0.33525 0.28777 0.36986 1.13258 0.85906 0.98495 0.85676 1.11095 1.18923 1.06166 0.37235 0.39476 0.20301 1.17446 0.81385 0.74103 0.66266 0.81815 0.76126 0.96581 0.06536 0.00245 0.16422 1.17433 0.81394 0.74827 0.38851 0.88195 0.86648 0.85331 -0.14514 -0.09284 -0.09376 1.17456 0.81397 0.72814 0.77201 0.74177 0.88595 0.89414 0.17389 0.19041 0.08244 1.17428 0.81400 0.74428 0.56613 0.91695 0.86937 0.85779 0.09786 0.17930 0.22214 1.17436 0.81390 0.77059 0.32125 0.95196 0.79189 0.82568 -0.04867 0.08816 0.12196 1.17448 0.81390 0.73239 0.79131 0.92089 0.79102 0.81760 0.19456 0.11004 0.13659 1.17438 0.81392 0.77298 0.32549 0.76662 0.89804 0.90094 0.03012 0.05538 0.08664 1.17421 0.81434 0.72526 0.69498 0.93792 0.94294 0.84098 0.20745 0.21239 0.10597 1.17429 0.81409 0.74785 0.53062 0.91342 0.86577 0.86462 0.08679 0.11329 0.17383 1.17463 0.81397 0.77902 0.62431 0.74786 0.86232 0.87874 0.06197 0.11462 0.14492 1.17458 0.81408 0.80481 0.14202 0.79205 0.81373 0.84592 0.05250 -0.00646 0.04300 1.17483 0.81362 0.70295 1.10151 0.79473 0.81771 0.78006 0.18249 0.19230 0.19998 0.50307 0.17047 0.50948 0.17554 0.50530 0.19621 0.50741 0.25414 0.50585 0.22990 0.50823 0.24240 0.50670 0.21467 0.51346 0.24009 0.51367 0.24022 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 Br Br Cl Cl Cl O O O O C C C C C C C C C C C C H H H H H H H H H -0.013054 0.040305 0.156719 0.140176 0.103138 -0.251648 -0.258105 -0.253622 -0.165317 -0.169260 0.604948 -0.457264 -0.442104 0.188924 -0.482768 0.175488 -0.656456 -0.284560 -0.202351 0.523762 -0.760162 0.326450 0.314980 0.298495 0.238453 0.264257 0.249371 0.278635 0.246457 0.246111 0.00000 1.83550310e+00 2.76168013e-01 9.81873213e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.6654 0.7019 2.4957 5.3373 -156.2902 -161.3577 -163.0878 3.9564 2.1413 0.0305 3.9550 -1.1125 -2.8426 3.9564 2.1413 0.0305 346.7290 67.4582 33.7823 133.6654 62.5349 26.7821 106.2490 5.8745 1.9163 10.7479 -7364.1535 -4190.1326 -1535.4265 512.6682 204.0647 335.7667 -178.6858 36.0249 -185.7763 -1891.1807 -1468.1815 -908.9531 -0.4812 51.6503 106.6473 0 -2169.2607975 5.549E-9 4.406E-5 2.9404818,-0.8271108,-2.113371,2.9414753,1.5919851,0.0226391 C01 [X(C12H9Br2Cl3O4)] 1.8355031 0.276168 0.9818732 @ -0.000051612 0.000011492 -0.000025114 -0.000000614 -0.000000254 -0.000000867 0.000023971 -0.000011821 0.000067900 -0.000002445 0.000004632 0.000002180 -0.000118970 -0.000060385 -0.000087257 -0.000054634 -0.000053932 -0.000105501 0.000031625 -0.000035933 0.000084820 0.000026703 -0.000053214 0.000062315 -0.000011307 -0.000078682 0.000065803 0.000022796 0.000035167 -0.000039924 -0.000038618 0.000044948 0.000021036 0.000058965 0.000036828 0.000063648 -0.000049266 -0.000013267 0.000011258 -0.000007172 0.000020033 -0.000044176 0.000078619 -0.000053822 -0.000046562 0.000004916 0.000043743 -0.000030360 -0.000023914 -0.000013141 -0.000064796 -0.000026710 -0.000031188 -0.000002775 0.000011511 0.000019357 -0.000008652 0.000029144 0.000088191 0.000102242 0.000152473 0.000016799 -0.000048880 0.000003565 0.000006630 0.000029737 -0.000040096 0.000016484 0.000019161 0.000005633 0.000013108 -0.000007424 0.000002251 0.000019347 0.000023668 -0.000001506 0.000014322 0.000015713 0.000009335 -0.000003315 0.000005034 0.000010793 0.000012982 0.000000121 -0.000021907 -0.000002779 -0.000030349 -0.000023530 0.000007668 -0.000032000 474.2929999999998 AuxInfo=1/0/N:17,13,18,19,12,11,15,14,16,10,20,21,1,2,3,4,5,9,7,8,6/E:(15,16,17)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,11.3,18.1/rA:30BrBrClClClOOOO1CC3CC3C3C3C3CC3CC3CHHHHHHHHH/rB:;;;;;;;;s6;s10;s1s10;s11;s7s13;s2s11;s8s14;s12;s15s16;s7s8;s6s9;s3s4s5s20;s10;s12;s13;s17;s17;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000230970 EM64L-G09RevD.01 3-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H9Br2Cl3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 474.2929999999998 0 1 AuxInfo=1/0/N:17,13,18,19,12,11,15,14,16,10,20,21,1,2,3,4,5,9,7,8,6/E:(15,16,17)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,11.3,18.1/rA:30BrBrClClClOOOO1CC3CC3C3C3C3CC3CC3CHHHHHHHHH/rB:;;;;;;;;s6;s10;s1s10;s11;s7s13;s2s11;s8s14;s12;s15s16;s7s8;s6s9;s3s4s5s20;s10;s12;s13;s17;s17;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22942.inp" -scrdir="/scratch/" chk=000230970-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 000230970 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 79 79 35 35 35 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 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 3 0 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| 0.000224 0.000072 0.109288 0.031311 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.697689e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2068.5520648873 254 566 254 89 89 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 0 474.2929999999998 AuxInfo=1/0/N:17,13,18,19,12,11,15,14,16,10,20,21,1,2,3,4,5,9,7,8,6/E:(15,16,17)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,11.3,18.1/rA:30BrBrClClClOOOO1CC3CC3C3C3C3CC3CC3CHHHHHHHHH/rB:;;;;;;;;s6;s10;s1s10;s11;s7s13;s2s11;s8s14;s12;s15s16;s7s8;s6s9;s3s4s5s20;s10;s12;s13;s17;s17;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.804934 0.000000 6.331368 7.664548 0.000000 4.515284 7.494681 3.018676 0.000000 6.175982 7.272436 3.024891 3.044505 0.000000 3.304814 4.651428 4.019318 3.025367 3.100449 0.000000 7.741833 6.128578 7.493464 7.396887 5.092495 5.149271 0.000000 8.445554 5.407177 8.885046 9.047424 7.004015 6.344053 2.405159 0.000000 4.507628 4.703432 2.983921 3.818156 3.720477 2.337873 6.139634 6.918530 0.000000 2.925054 3.235873 5.237501 4.406301 4.438864 1.495602 5.068922 5.732455 2.805357 0.000000 4.338170 2.951140 5.917722 5.476827 4.640440 2.467001 3.770647 4.206344 3.481993 1.527575 0.000000 2.051178 3.712900 6.330170 4.796070 5.382693 2.436889 5.817278 6.478727 4.158873 1.542360 2.550982 0.000000 5.281820 4.280918 5.904727 5.477603 3.971141 2.791872 2.516166 3.641464 4.045595 2.556355 1.428589 3.433806 0.000000 6.566665 4.733433 6.925815 6.770960 4.868992 4.164039 1.412997 2.321972 5.120664 3.819358 2.417242 4.632211 1.391829 0.000000 5.070100 1.965934 6.967287 6.788664 5.924206 3.769772 4.167128 3.744769 4.267387 2.568406 1.417530 3.370022 2.451861 2.767835 0.000000 7.060315 4.189310 7.834405 7.861843 6.106752 5.042232 2.319917 1.409689 5.676661 4.338213 2.810669 5.124276 2.451943 1.411509 2.390963 0.000000 2.934085 4.980791 6.774202 4.793367 5.238850 2.904462 5.546972 6.592995 5.097649 2.604024 3.206355 1.529830 3.498367 4.628751 4.214608 5.375699 0.000000 6.447206 2.892138 7.888863 7.910064 6.596528 4.926981 3.642354 2.515051 5.347424 3.891216 2.493642 4.641906 2.883477 2.451814 1.419836 1.395040 5.240204 0.000000 8.851157 6.496982 8.696735 8.811853 6.467416 6.417021 1.488979 1.492756 7.172595 6.124562 4.676141 6.872997 3.678177 2.312954 4.643222 2.311007 6.717367 3.679785 0.000000 4.088838 5.119113 2.790078 2.804773 2.785467 1.379203 5.712127 6.861126 1.240939 2.448274 3.263880 3.638244 3.565221 4.796430 4.384961 5.613751 4.271463 5.482551 6.923375 0.000000 5.005734 6.656521 1.837119 1.856704 1.876720 2.394110 6.242074 7.777460 2.478958 3.799267 4.536340 4.751348 4.450349 5.619079 5.771627 6.650976 5.006490 6.755869 7.566648 1.554843 0.000000 2.928904 2.801157 5.169628 4.722159 4.994745 2.118861 5.842901 6.228284 2.406123 1.104420 2.170228 2.182673 3.391586 4.532753 2.746384 4.827933 3.530897 4.135303 6.779289 2.524184 4.033809 0.000000 2.529402 3.092055 7.246676 5.874685 6.346894 3.390914 6.074059 6.343802 4.814173 2.155010 2.757724 1.102369 3.826937 4.813281 3.104633 5.016102 2.198579 4.320184 6.941043 4.501836 5.743093 2.522323 0.000000 5.208952 5.143284 5.357220 4.688203 3.086891 2.425656 2.834579 4.496309 3.998557 2.762009 2.192229 3.536335 1.092172 2.174976 3.445560 3.447907 3.303649 3.975529 4.224845 3.228258 3.779557 3.703468 4.189371 0.000000 3.938318 4.943039 7.156044 5.427228 5.261310 3.263727 4.646901 5.695165 5.424733 2.869440 2.902764 2.169685 2.897919 3.819222 3.840696 4.578387 1.106697 4.624768 5.763855 4.626780 5.373571 3.900843 2.566021 2.814025 0.000000 3.120575 5.729521 6.100923 3.879293 4.494325 2.579472 5.680824 7.057956 4.885573 2.877243 3.629142 2.181136 3.680396 4.906976 4.848607 5.864693 1.101556 5.880235 6.993394 3.871890 4.295605 3.814015 3.110143 3.162804 1.794552 0.000000 3.062682 5.544368 7.695408 5.479037 6.230756 3.917361 6.433441 7.378183 6.056469 3.542430 4.174184 2.173850 4.521615 5.555281 5.012896 6.208115 1.101790 6.006640 7.538912 5.253791 5.940983 4.341424 2.516160 4.359299 1.789210 1.792382 0.000000 7.147730 2.988870 8.768923 8.900581 7.637592 5.902990 4.497453 2.834935 6.126792 4.768341 3.483797 5.439721 3.974663 3.448132 2.200372 2.178056 6.130128 1.091193 4.228492 6.398826 7.728970 4.853104 4.953785 5.066689 5.537480 6.847695 6.809100 0.000000 9.568289 7.110670 8.717314 9.166718 6.599757 6.917937 2.123616 2.123818 7.398282 6.746386 5.326212 7.653246 4.318212 3.021916 5.294603 3.019051 7.568091 4.318738 1.103303 7.231967 7.779771 7.321840 7.779773 4.788704 6.668772 7.756374 8.450128 4.793694 0.000000 9.389644 7.173851 9.589805 9.472810 7.184905 7.125179 2.122357 2.123222 8.100065 6.808659 5.385800 7.366894 4.366390 3.057881 5.352271 3.054649 7.037412 4.365776 1.102360 7.760601 8.360835 7.542359 7.387028 4.839726 6.003893 7.350449 7.751486 4.837377 1.841856 0.000000 C12H9Br2Cl3O4 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 0 474.2929999999998 AuxInfo=1/0/N:17,13,18,19,12,11,15,14,16,10,20,21,1,2,3,4,5,9,7,8,6/E:(15,16,17)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,11.3,18.1/rA:30BrBrClClClOOOO1CC3CC3C3C3C3CC3CC3CHHHHHHHHH/rB:;;;;;;;;s6;s10;s1s10;s11;s7s13;s2s11;s8s14;s12;s15s16;s7s8;s6s9;s3s4s5s20;s10;s12;s13;s17;s17;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1712416 0.1228480 0.0880584 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= 11935 NPrTT= 57726 LenC2= 10243 LenP2D= 31515. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 254 RedAO= T EigKep= 4.08D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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 1 1 -2168.93580653486 -2167.68713820160 1.248668333261 -2168.68954412092 -1.002405919318 -2169.23448099335 -0.544936872424 -2169.22574195320 0.008739040146 -2169.24183670440 -0.016094751199 -2169.25922627922 -0.017389574819 -2169.26065726365 -0.001430984433 -2169.26079519434 -0.000137930684 -2169.26080054063 -0.000005346295 -2169.26080193309 -0.000001392456 -2169.26080208177 -0.000000148679 -2169.26080209500 -0.000000013231 -2169.26080210216 -0.000000007167 -2169.26080210229 -0.000000000129 -2169.26080210236 -0.000000000062 -2169.26080210237 -0.000000000015 -2169.26080210 17 2.144144071391e+03 -9.249257626630e+03 2.867300688249e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532916479. IVT= 215614 IEndB= 215614 NGot= 939524096 MDV= 414898178 LenX= 414898178 LenY= 414833221 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 939523538 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532710256. 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= 32385 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= 1.58D-14 1.08D-09 XBig12= 3.83D+02 1.03D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.58D-14 1.08D-09 XBig12= 1.44D+02 3.03D+00. 90 vectors produced by pass 2 Test12= 1.58D-14 1.08D-09 XBig12= 1.20D+00 1.28D-01. 90 vectors produced by pass 3 Test12= 1.58D-14 1.08D-09 XBig12= 2.52D-03 5.30D-03. 84 vectors produced by pass 4 Test12= 1.58D-14 1.08D-09 XBig12= 1.64D-06 1.59D-04. 23 vectors produced by pass 5 Test12= 1.58D-14 1.08D-09 XBig12= 1.94D-10 2.18D-06. 3 vectors produced by pass 6 Test12= 1.58D-14 1.08D-09 XBig12= 3.86D-14 1.64D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 470 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 205.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 229.164 -42.268 229.537 -0.421 25.623 158.978 391.514 -86.842 415.828 11.936 78.596 313.382 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2955.800S Wed Jan 3 23:10:12 2018 -100.73902 -100.73781 -100.73765 -18.84714 -18.83740 -18.83540 -18.80687 -10.09944 -10.08063 -10.04014 -10.00584 -10.00137 -9.99811 -9.98916 -9.98206 -9.95963 -9.94839 -9.94386 -9.90973 -9.21749 -9.21632 -9.21628 -7.04423 -7.04336 -7.04327 -7.02923 -7.02899 -7.02802 -7.02786 -7.02754 -7.02739 -1.05656 -1.05501 -0.98129 -0.97219 -0.87317 -0.83429 -0.78695 -0.77835 -0.77775 -0.77461 -0.73880 -0.70769 -0.70003 -0.67778 -0.65293 -0.62663 -0.59661 -0.58548 -0.56704 -0.52874 -0.50509 -0.49289 -0.48714 -0.48430 -0.47367 -0.46166 -0.45301 -0.43318 -0.43057 -0.42833 -0.42391 -0.41587 -0.40686 -0.39234 -0.38669 -0.37780 -0.37068 -0.34838 -0.34384 -0.34291 -0.34032 -0.33678 -0.32427 -0.32064 -0.31885 -0.31607 -0.31007 -0.29833 -0.29284 -0.29095 -0.27878 -0.27641 -0.27303 -0.26577 -0.24951 -0.24532 -0.24504 -0.20927 -0.11696 -0.10467 -0.08115 -0.06937 -0.06630 -0.05782 -0.04897 -0.01461 0.00402 0.01573 0.02642 0.02954 0.03308 0.03777 0.05195 0.05401 0.06271 0.06892 0.07564 0.08429 0.09717 0.11160 0.11713 0.12655 0.13534 0.13723 0.14724 0.15952 0.16142 0.16503 0.16735 0.18230 0.18755 0.19305 0.19694 0.21377 0.22121 0.22549 0.22783 0.24157 0.26093 0.26510 0.26972 0.27545 0.28104 0.29670 0.29979 0.31039 0.32099 0.32404 0.33239 0.33505 0.35386 0.35473 0.35814 0.36102 0.37072 0.37601 0.38601 0.39294 0.39778 0.40847 0.41151 0.41784 0.42726 0.42972 0.44357 0.45962 0.46589 0.46951 0.47821 0.48888 0.49007 0.50564 0.51847 0.52938 0.53832 0.55349 0.56701 0.57048 0.58323 0.58825 0.59920 0.61847 0.62246 0.63349 0.66954 0.68074 0.69557 0.70410 0.71445 0.71907 0.72643 0.74782 0.75291 0.76240 0.77377 0.78549 0.79789 0.80164 0.81501 0.81733 0.85790 0.86820 0.89039 0.90198 0.91990 0.92801 0.94022 0.96055 0.97849 1.00044 1.02005 1.03983 1.05913 1.06582 1.07582 1.08568 1.10747 1.12804 1.15466 1.15705 1.17103 1.22974 1.24503 1.29913 1.32185 1.40523 1.64940 1.71742 1.73186 1.74117 5.83941 5.83973 5.85876 5.86894 5.87905 5.88629 5.88813 5.89250 5.89693 6.88624 8.06833 8.56439 8.67634 8.71465 22.25442 22.33356 22.43019 22.46021 22.48650 22.52161 22.54202 22.59998 22.60685 22.64962 22.68981 22.76673 41.47688 41.50313 41.51072 41.52327 217.43434 217.55303 217.59882 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 Br Br Cl Cl Cl O O O O C C C C C C C C C C C C H H H H H H H H H -0.012897 0.040242 0.156688 0.140220 0.103218 -0.251538 -0.258204 -0.253719 -0.165288 -0.169591 0.605078 -0.457288 -0.441983 0.188854 -0.482610 0.175562 -0.656438 -0.284728 -0.202115 0.523589 -0.760196 0.326546 0.314968 0.298469 0.238439 0.264243 0.249368 0.278649 0.246385 0.246075 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 Br Br Cl Cl Cl O O O O C C C C C C C C C C C C -0.012897 0.040242 0.156688 0.140220 0.103218 -0.251538 -0.258204 -0.253719 -0.165288 0.156955 0.605078 -0.142320 -0.143514 0.188854 -0.482610 0.175562 0.095612 -0.006079 0.290345 0.523589 -0.760196 0.00000 1.63379072e+00 -8.40775990e-01 -1.01539349e+00 2.29164190e+02 -4.22675625e+01 2.29537277e+02 -4.20642021e-01 2.56228560e+01 1.58978012e+02 -35.8127 -5.6330 -0.0010 0.0018 0.0018 4.7783 5.9011 12.4285 22.3493 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 -35.7032 12.1671 22.3427 26.8361 39.3218 43.7672 55.0164 81.4124 95.3792 103.2104 134.5109 143.5733 162.8288 186.2668 213.9148 236.8264 237.1107 246.7491 262.6994 267.4932 275.3185 284.6564 301.3140 324.8396 347.7661 391.4971 399.3014 431.9319 503.6296 514.2595 582.1241 595.9316 604.9036 643.4973 664.0309 681.3961 705.1216 714.2405 750.8674 766.4623 771.2760 806.0699 836.2720 853.8968 871.3880 890.3559 901.5724 945.7625 954.7407 978.6512 1002.0730 1062.7509 1068.0394 1074.6316 1119.6820 1127.2178 1151.5988 1159.7984 1199.4800 1227.9008 1255.7137 1278.6161 1314.9220 1330.2539 1361.4601 1384.1228 1393.3061 1410.0484 1462.7323 1464.7384 1476.0481 1484.5964 1602.7247 1620.6544 1655.3131 2992.2390 3022.9973 3049.0529 3075.7674 3089.6065 3105.8512 3123.8214 3184.0862 3195.3163 2.2326 27.7777 20.9348 16.4521 13.4121 17.5669 9.3319 4.6000 10.5053 16.8802 12.6278 18.5439 12.1992 9.0699 12.1076 2.7523 2.1271 4.7916 5.9708 8.4522 4.2752 12.0592 4.7808 13.5601 8.7540 16.6283 7.6173 3.5970 5.2528 6.1293 5.9293 4.5671 12.3051 8.2247 7.7146 9.9004 9.0723 4.4683 11.6265 10.9421 6.4596 5.8358 9.4139 1.4150 4.2705 2.5062 1.7345 4.4331 6.8078 4.7185 1.4288 1.4574 2.0105 2.9401 1.0382 2.8173 2.0137 6.0243 1.2568 1.3429 5.9632 1.4447 1.4703 1.4444 1.3701 2.6169 1.2099 5.9636 1.7951 1.3108 1.0503 1.2571 8.7322 9.2271 12.4052 1.0391 1.0537 1.0848 1.0870 1.0940 1.1191 1.1012 1.0929 1.0939 0.0017 0.0024 0.0062 0.0070 0.0122 0.0198 0.0166 0.0180 0.0563 0.1059 0.1346 0.2252 0.1906 0.1854 0.3264 0.0910 0.0705 0.1719 0.2428 0.3563 0.1909 0.5757 0.2557 0.8430 0.6238 1.5016 0.7156 0.3954 0.7850 0.9550 1.1838 0.9556 2.6528 2.0066 2.0042 2.7083 2.6576 1.3430 3.8621 3.7873 2.2640 2.2341 3.8790 0.6079 1.9105 1.1706 0.8307 2.3362 3.6562 2.6626 0.8453 0.9698 1.3512 2.0005 0.7669 2.1091 1.5734 4.7744 1.0654 1.1930 5.5400 1.3916 1.4978 1.5060 1.4962 2.9538 1.3839 6.9860 2.2630 1.6569 1.3482 1.6325 13.2157 14.2789 20.0269 5.4813 5.6736 5.9420 6.0586 6.1527 6.3603 6.3312 6.5282 6.5807 14.0180 0.0238 0.0104 0.2479 0.1188 0.9410 0.3073 0.4025 0.2585 0.1407 0.9327 0.3217 0.9747 0.7765 0.7834 5.0888 0.3295 0.4295 1.6632 0.6971 1.9824 2.8655 7.4560 2.1086 0.5072 3.2145 4.2597 20.7061 11.6540 30.2017 13.6001 11.7770 116.3446 9.9306 19.4171 0.8540 30.9845 1.8576 61.8907 108.2276 1.9774 18.5548 26.0148 16.5666 10.4252 22.5063 21.2877 83.7516 171.5773 115.2674 27.1306 4.6645 63.6624 59.0473 0.3519 112.7727 8.1003 236.0317 50.8398 5.5947 198.4829 4.9954 9.1025 22.3277 2.0836 48.8819 27.5741 3.9130 163.7995 84.4410 6.6279 29.7319 4.1438 9.4122 144.6121 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