Gaussian 09 GINC-KIMIK2079 CBGUSER 000292906 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 302.5188999999998 0 1 AuxInfo=1/0/N:16,14,15,12,13,17,18,7,11,6,19,5,9,10,8,3,1,2,4/E:(2,3)(4,5)(6,7)(13,14)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:28ClClClO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s5;s4s6;s1s5;s2s5;s7s8;s6;s6;s9;s10;s14s15;s12;s13;s3s17s18;s7;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12190.inp" -scrdir="/scratch/" chk=000292906.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000292906 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 35 35 35 16 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 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 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 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 (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 1 2 3 4 5 5 5 6 6 6 7 7 8 9 10 11 12 12 13 13 14 14 15 15 16 17 17 18 18 9 10 19 8 7 9 10 8 12 13 11 20 11 14 15 21 17 22 18 23 16 24 16 25 26 19 27 19 28 1.7239 1.7186 1.7254 1.2139 1.4706 1.4042 1.4063 1.4971 1.4027 1.4044 1.3375 1.1002 1.4889 1.3969 1.3964 1.0916 1.3969 1.0926 1.3966 1.0945 1.3982 1.0911 1.3986 1.0912 1.0911 1.3976 1.0898 1.3969 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 9 8 8 12 5 5 11 4 4 6 1 1 5 2 2 5 7 7 8 6 6 17 6 6 18 9 9 16 10 10 16 14 14 15 12 12 19 13 13 19 3 3 17 5 5 5 6 6 6 7 7 7 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 9 10 10 12 13 13 11 20 20 6 11 11 5 14 14 5 15 15 8 21 21 17 22 22 18 23 23 16 24 24 16 25 25 15 26 26 19 27 27 19 28 28 17 18 18 122.6629 120.4259 116.9035 121.4801 118.3623 120.1417 123.3724 115.1228 121.5039 121.3807 122.3941 116.2223 119.4087 118.3818 122.2056 118.8159 119.0019 122.1812 121.3586 122.7809 115.8522 120.1535 120.301 119.5432 120.2884 119.3815 120.3291 119.1744 120.3221 120.5036 119.1637 120.2777 120.5585 120.37 119.8151 119.8149 118.6486 120.721 120.6304 118.4997 120.7396 120.7599 118.8329 118.9062 122.2608 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 10 7 7 10 10 7 7 9 9 12 12 13 13 8 8 13 13 8 8 12 12 5 5 20 20 4 4 6 6 1 1 5 5 2 2 5 5 6 6 22 22 6 6 23 23 9 9 24 24 10 10 25 25 12 12 27 27 13 13 28 28 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 12 12 12 12 13 13 13 13 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 11 20 11 20 1 14 1 14 2 15 2 15 4 11 4 11 17 22 17 22 18 23 18 23 8 21 8 21 7 21 7 21 16 24 16 24 16 25 16 25 19 27 19 27 19 28 19 28 15 26 15 26 14 26 14 26 3 18 3 18 3 17 3 17 -53.123 127.2156 127.9218 -51.7397 0.284 -178.9877 179.2738 0.0021 -1.0208 179.3649 179.9654 0.3511 -151.7767 28.832 26.7734 -152.6179 179.1469 -0.2915 0.6223 -178.8162 -179.586 0.0539 -1.0158 178.6241 179.1431 -1.9541 -1.2164 177.6863 32.2714 -146.7035 -148.344 32.6811 -179.5757 0.4467 -0.2968 179.7255 179.9862 0.0546 -0.4001 179.6683 0.1107 -179.8344 179.5534 -0.3917 0.6577 -179.6659 -178.9788 0.6977 0.2486 -179.799 -179.7738 0.1786 0.0894 -179.863 -179.9792 0.0684 179.6527 -0.472 -0.4022 179.4731 179.963 0.0878 0.2866 -179.5887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 168 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 28 28 28 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= 10440 NPrTT= 51783 LenC2= 8519 LenP2D= 26695. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.85D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00120 0.00640 0.00956 0.01703 0.01789 0.01957 0.02029 0.02054 0.02061 0.02082 0.02090 0.02100 0.02109 0.02110 0.02116 0.02122 0.02124 0.02125 0.02127 0.02130 0.02132 0.02161 0.02594 0.02931 0.04711 0.14078 0.15802 0.15997 0.16000 0.16000 0.16005 0.16021 0.16030 0.16157 0.16653 0.21413 0.22011 0.22106 0.22291 0.23241 0.23532 0.24180 0.24745 0.24969 0.25003 0.25085 0.25931 0.27834 0.29115 0.32993 0.33079 0.33539 0.33745 0.34276 0.34373 0.34530 0.34670 0.34691 0.34715 0.34799 0.34833 0.34893 0.35505 0.39812 0.41701 0.42083 0.42119 0.44215 0.45398 0.45720 0.45891 0.46028 0.46122 0.46333 0.50061 0.57345 0.61340 0.93439 RFO step: Lambda=-1.64423310D-07. 1 2 3 0.00267011 0.00000567 0.00000000 0.00000214 0.00000012 0.00000012 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 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 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 3.45591 3.44985 3.43820 2.41018 2.77487 2.70548 2.71373 2.84330 2.68718 2.68836 2.58753 2.07671 2.81856 2.65785 2.65373 2.05822 2.66644 2.06695 2.65815 2.06867 2.66591 2.06543 2.66619 2.06519 2.06749 2.66167 2.06649 2.66655 2.06661 2.21919 2.07723 1.98638 2.16163 2.05029 2.07125 2.27007 2.01002 2.00245 2.09067 2.11355 2.07897 2.12243 2.00191 2.15828 2.09263 2.02412 2.16625 2.08266 2.12347 2.07670 2.10902 2.11473 2.05939 2.11587 2.05823 2.10908 2.08602 2.08818 2.10898 2.07794 2.09313 2.11211 2.09144 2.09489 2.09685 2.07339 2.10869 2.10110 2.06888 2.11236 2.10195 2.07669 2.07855 2.12795 -0.37866 2.80418 2.79451 -0.30584 -0.01259 -3.11612 3.09882 -0.00471 -0.03806 3.12514 3.13103 0.01105 -3.06245 0.08128 0.07235 -3.06710 3.13718 0.00487 0.00245 -3.12986 -3.14072 0.00020 -0.00555 3.13537 -3.12670 -0.01372 -0.02621 3.08677 -0.01160 -3.12535 3.12782 0.01407 -3.10986 0.02719 -0.00394 3.13310 -3.12926 0.01125 -0.00850 3.13200 0.00243 -3.13795 3.13503 -0.00535 0.00363 -3.13786 -3.13727 0.00443 0.00700 -3.13811 -3.12999 0.00809 -0.00108 -3.13915 -3.14157 0.00355 3.13821 -0.00448 -0.00459 3.13591 -3.14121 0.00148 0.00028 -3.14022 0.00005 0.00000 0.00001 -0.00007 0.00002 0.00004 0.00006 -0.00001 -0.00003 0.00000 -0.00001 -0.00004 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00003 0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 0.00007 -0.00005 -0.00004 0.00002 0.00002 -0.00012 0.00003 0.00009 0.00001 0.00002 -0.00003 0.00003 -0.00005 0.00002 0.00001 -0.00005 0.00004 0.00006 -0.00006 0.00000 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00002 -0.00002 0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00031 0.00025 0.00025 0.00008 -0.00010 0.00001 -0.00002 -0.00009 0.00005 -0.00002 -0.00002 -0.00001 -0.00003 -0.00002 -0.00004 -0.00005 0.00001 -0.00003 0.00004 0.00000 0.00002 -0.00004 0.00001 -0.00003 0.00001 -0.00006 -0.00004 -0.00007 -0.00004 0.00017 0.00006 -0.00022 0.00002 0.00001 -0.00003 0.00004 -0.00006 0.00002 -0.00005 -0.00016 0.00021 0.00007 -0.00023 0.00017 -0.00004 -0.00015 0.00018 0.00001 0.00002 -0.00003 0.00005 -0.00003 -0.00002 0.00004 -0.00008 0.00004 -0.00007 0.00005 0.00002 -0.00006 0.00007 -0.00001 0.00000 0.00002 -0.00002 -0.00013 0.00008 0.00005 -0.00011 0.00005 0.00006 -0.00009 -0.00010 0.00019 0.00203 0.00196 0.00174 0.00167 0.00002 -0.00031 0.00030 -0.00003 0.00030 0.00023 0.00005 -0.00002 -0.00201 -0.00202 -0.00186 -0.00188 0.00023 0.00008 0.00008 -0.00006 -0.00008 -0.00002 0.00005 0.00011 -0.00015 0.00009 -0.00009 0.00015 0.00048 0.00025 0.00049 0.00027 -0.00025 -0.00022 0.00007 0.00010 -0.00003 -0.00009 0.00004 -0.00002 -0.00016 -0.00017 -0.00002 -0.00003 -0.00011 -0.00011 -0.00017 -0.00018 -0.00004 0.00001 -0.00008 -0.00002 -0.00001 -0.00007 0.00006 0.00000 0.00010 0.00010 0.00010 0.00011 0.00004 0.00003 0.00004 0.00003 0.00005 -0.00005 -0.00003 -0.00009 0.00006 0.00012 0.00018 0.00001 -0.00007 -0.00001 0.00002 -0.00010 0.00001 -0.00003 -0.00003 0.00004 0.00001 0.00003 0.00002 0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00003 -0.00003 -0.00001 -0.00001 0.00012 0.00006 -0.00018 -0.00013 0.00005 0.00008 -0.00010 -0.00005 0.00017 0.00003 0.00016 -0.00019 0.00016 -0.00025 0.00007 0.00016 -0.00024 0.00009 0.00013 -0.00013 0.00002 -0.00003 -0.00007 0.00010 -0.00004 -0.00003 0.00007 0.00006 0.00001 -0.00007 0.00003 0.00001 -0.00004 -0.00006 0.00002 0.00004 -0.00003 0.00001 0.00002 -0.00003 -0.00002 0.00004 -0.00003 -0.00001 0.00005 0.00190 0.00125 0.00214 0.00148 -0.00025 0.00025 -0.00047 0.00003 0.00002 -0.00015 0.00022 0.00006 -0.00266 -0.00240 -0.00213 -0.00188 0.00038 0.00007 -0.00014 -0.00046 -0.00026 -0.00018 0.00024 0.00031 -0.00037 0.00006 0.00027 0.00071 -0.00064 -0.00106 -0.00090 -0.00132 0.00037 0.00030 -0.00009 -0.00016 -0.00024 -0.00004 -0.00008 0.00012 -0.00002 -0.00016 0.00029 0.00015 -0.00016 -0.00018 -0.00023 -0.00026 0.00007 -0.00006 0.00014 0.00001 0.00001 0.00015 -0.00019 -0.00006 0.00000 0.00010 0.00014 0.00025 0.00009 -0.00002 0.00011 0.00001 0.00036 0.00020 0.00022 -0.00001 -0.00004 0.00013 0.00016 -0.00008 -0.00002 -0.00002 0.00000 -0.00010 -0.00002 -0.00005 -0.00006 -0.00002 0.00003 0.00001 0.00006 0.00002 0.00001 -0.00004 0.00001 -0.00004 0.00000 -0.00003 -0.00006 -0.00008 -0.00006 0.00029 0.00012 -0.00040 -0.00011 0.00006 0.00005 -0.00005 -0.00011 0.00019 -0.00002 0.00000 0.00002 0.00023 -0.00048 0.00024 0.00012 -0.00039 0.00027 0.00014 -0.00011 -0.00001 0.00002 -0.00010 0.00008 0.00000 -0.00011 0.00011 -0.00001 0.00006 -0.00005 -0.00003 0.00008 -0.00004 -0.00006 0.00004 0.00002 -0.00016 0.00009 0.00007 -0.00014 0.00003 0.00011 -0.00013 -0.00011 0.00024 0.00393 0.00321 0.00387 0.00316 -0.00023 -0.00006 -0.00017 0.00000 0.00032 0.00009 0.00026 0.00003 -0.00466 -0.00442 -0.00400 -0.00376 0.00061 0.00015 -0.00006 -0.00053 -0.00034 -0.00020 0.00029 0.00043 -0.00052 0.00015 0.00019 0.00086 -0.00016 -0.00081 -0.00040 -0.00105 0.00012 0.00008 -0.00003 -0.00006 -0.00027 -0.00013 -0.00004 0.00010 -0.00018 -0.00033 0.00027 0.00012 -0.00026 -0.00029 -0.00041 -0.00044 0.00002 -0.00005 0.00006 -0.00001 0.00000 0.00008 -0.00013 -0.00006 0.00010 0.00021 0.00025 0.00036 0.00012 0.00001 0.00015 0.00004 3.45627 3.45005 3.43843 2.41018 2.77483 2.70561 2.71389 2.84322 2.68716 2.68834 2.58753 2.07661 2.81855 2.65781 2.65366 2.05820 2.66646 2.06696 2.65821 2.06869 2.66592 2.06539 2.66619 2.06515 2.06749 2.66163 2.06642 2.66647 2.06655 2.21948 2.07735 1.98598 2.16152 2.05035 2.07129 2.27002 2.00991 2.00263 2.09065 2.11354 2.07899 2.12266 2.00143 2.15852 2.09276 2.02373 2.16651 2.08280 2.12336 2.07669 2.10904 2.11464 2.05947 2.11586 2.05812 2.10920 2.08601 2.08824 2.10893 2.07791 2.09321 2.11206 2.09138 2.09494 2.09687 2.07323 2.10878 2.10117 2.06874 2.11239 2.10206 2.07656 2.07844 2.12818 -0.37473 2.80739 2.79838 -0.30268 -0.01282 -3.11618 3.09865 -0.00471 -0.03774 3.12523 3.13130 0.01109 -3.06712 0.07686 0.06835 -3.07086 3.13779 0.00501 0.00239 -3.13039 -3.14106 0.00000 -0.00527 3.13579 -3.12722 -0.01358 -0.02602 3.08762 -0.01176 -3.12616 3.12742 0.01302 -3.10974 0.02727 -0.00397 3.13303 -3.12952 0.01112 -0.00854 3.13210 0.00226 -3.13828 3.13530 -0.00523 0.00336 -3.13815 -3.13768 0.00399 0.00702 -3.13816 -3.12992 0.00807 -0.00107 -3.13907 3.14149 0.00349 3.13831 -0.00427 -0.00434 3.13626 -3.14109 0.00149 0.00043 -3.14018 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000125 0.000024 0.009705 0.002670 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.701190e-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 1 2 3 4 5 5 5 6 6 6 7 7 8 9 10 11 12 12 13 13 14 14 15 15 16 17 17 18 18 9 10 19 8 7 9 10 8 12 13 11 20 11 14 15 21 17 22 18 23 16 24 16 25 26 19 27 19 28 1.8288 1.8256 1.8194 1.2754 1.4684 1.4317 1.436 1.5046 1.422 1.4226 1.3693 1.0989 1.4915 1.4065 1.4043 1.0892 1.411 1.0938 1.4066 1.0947 1.4107 1.093 1.4109 1.0929 1.0941 1.4085 1.0935 1.4111 1.0936 -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 = 0.0001|-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 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 7 7 9 8 8 12 5 5 11 4 4 6 1 1 5 2 2 5 7 7 8 6 6 17 6 6 18 9 9 16 10 10 16 14 14 15 12 12 19 13 13 19 3 3 17 5 5 5 6 6 6 7 7 7 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 9 10 10 12 13 13 11 20 20 6 11 11 5 14 14 5 15 15 8 21 21 17 22 22 18 23 23 16 24 24 16 25 25 15 26 26 19 27 27 19 28 28 17 18 18 127.1502 119.0168 113.8112 123.8523 117.473 118.6736 130.0653 115.1659 114.7317 119.7866 121.0973 119.1159 121.6063 114.7007 123.6606 119.899 115.9736 124.1168 119.3279 121.6659 118.9863 120.8382 121.1652 117.9946 121.2303 117.928 120.8416 119.5199 119.6439 120.8356 119.0575 119.9277 121.0148 119.8306 120.0285 120.1406 118.7966 120.8192 120.3842 118.5379 121.0293 120.4328 118.9855 119.092 121.9224 -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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 9 9 10 10 7 7 10 10 7 7 9 9 12 12 13 13 8 8 13 13 8 8 12 12 5 5 20 20 4 4 6 6 1 1 5 5 2 2 5 5 6 6 22 22 6 6 23 23 9 9 24 24 10 10 25 25 12 12 27 27 13 13 28 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 12 12 12 12 13 13 13 13 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 11 20 11 20 1 14 1 14 2 15 2 15 4 11 4 11 17 22 17 22 18 23 18 23 8 21 8 21 7 21 7 21 16 24 16 24 16 25 16 25 19 27 19 27 19 28 19 28 15 26 15 26 14 26 14 26 3 18 3 18 3 17 3 -21.6956 160.6677 160.1134 -17.5233 -0.7214 -178.5407 177.5495 -0.2698 -2.1809 179.0574 179.3951 0.6333 -175.4657 4.6569 4.1453 -175.732 179.7472 0.2788 0.1405 -179.3279 -179.9501 0.0115 -0.3182 179.6433 -179.1469 -0.7864 -1.5018 176.8587 -0.6648 -179.0696 179.2108 0.8061 -178.1817 1.5576 -0.226 179.5133 -179.2932 0.6444 -0.4872 179.4503 0.1395 -179.7912 179.6242 -0.3064 0.2078 -179.7859 -179.7526 0.2536 0.401 -179.8006 -179.3351 0.4633 -0.0617 -179.8598 180.0015 0.2034 179.806 -0.2566 -0.2631 179.6743 -179.9779 0.0848 0.016 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 302.5188999999998 AuxInfo=1/0/N:16,14,15,12,13,17,18,7,11,6,19,5,9,10,8,3,1,2,4/E:(2,3)(4,5)(6,7)(13,14)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:28ClClClO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s5;s4s6;s1s5;s2s5;s7s8;s6;s6;s9;s10;s14s15;s12;s13;s3s17s18;s7;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.396039 0.000000 7.631499 10.801955 0.000000 5.244884 4.811018 6.685856 0.000000 2.705687 2.694710 9.035445 4.354142 0.000000 4.602915 6.371839 4.496953 2.367962 4.955893 0.000000 3.055743 2.989029 8.027690 2.900703 1.470595 3.717737 0.000000 4.264239 4.936411 5.993533 1.213876 3.844623 1.497060 2.465448 0.000000 1.723896 3.980460 8.970261 5.310913 1.404167 5.357840 2.522545 4.561284 0.000000 3.991164 1.718645 10.323325 5.134582 1.406331 6.118398 2.497025 4.862544 2.395106 0.000000 3.094770 4.035760 6.809648 2.372096 2.472969 2.535304 1.337522 1.488898 3.137919 3.591793 0.000000 3.948934 6.982209 3.987415 3.588686 5.072488 1.402708 4.095725 2.530210 5.096526 6.387023 2.958521 0.000000 5.998551 7.336228 3.986240 2.851979 6.232135 1.404419 4.927871 2.492218 6.725867 7.300126 3.769217 2.432777 0.000000 2.685640 4.504574 10.155336 6.657984 2.452334 6.715617 3.809665 5.934369 1.396934 2.785959 4.483777 6.379421 8.079243 0.000000 4.509972 2.688981 11.381237 6.515452 2.453435 7.342915 3.792301 6.170612 2.786296 1.396356 4.814864 7.462518 8.567465 2.426580 0.000000 3.986486 3.987126 11.298056 7.167346 2.827078 7.592982 4.297410 6.617279 2.410532 2.410210 5.168962 7.451566 8.904555 1.398208 1.398565 0.000000 4.969382 8.367598 2.693715 4.761088 6.408693 2.426370 5.488195 3.808221 6.296794 7.738547 4.334673 1.396858 2.809629 7.504077 8.762623 8.652184 0.000000 6.723520 8.666349 2.694140 4.232209 7.365683 2.429294 6.138283 3.784103 7.682388 8.511430 4.926856 2.813256 1.396622 9.000969 9.725173 9.936932 2.447147 0.000000 6.265771 9.095147 1.725422 4.991071 7.414429 2.771543 6.343962 4.268152 7.473084 8.676548 5.125753 2.403399 2.400741 8.724369 9.786085 9.800183 1.397568 1.396870 0.000000 3.891903 2.843782 8.480406 2.701391 2.178738 4.083965 1.100193 2.707946 3.328633 2.826430 2.130096 4.644108 5.158895 4.526422 4.167207 4.854729 6.028843 6.437518 6.777790 0.000000 2.824855 4.586230 6.542040 3.246239 2.755257 2.728662 2.135773 2.196765 3.049147 3.895733 1.091588 2.818413 3.956228 4.286055 4.929463 5.081776 4.068737 4.928779 4.946864 3.116053 0.000000 2.893181 6.542798 4.849951 3.896418 4.351799 2.169806 3.595752 2.756002 4.174864 5.726881 2.647149 1.092647 3.424535 5.416448 6.700200 6.561350 2.156442 3.905862 3.395439 4.254853 2.427954 0.000000 6.670538 7.181537 4.859860 2.576948 6.485269 2.163047 5.110800 2.677402 7.176575 7.401945 4.073110 3.419720 1.094540 8.534264 8.725138 9.222938 3.903970 2.166198 3.400198 5.186239 4.416467 4.322261 0.000000 2.826320 5.595648 10.290185 7.451507 3.435966 7.228495 4.684815 6.626729 2.163537 3.877021 5.206718 6.693731 8.608433 1.091088 3.417511 2.166608 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10.470707 2.518505 2.523365 0.000000 5.988295 9.395618 2.916223 5.849486 7.365694 3.457887 6.450355 4.762017 7.316603 8.724708 5.092316 2.183540 3.921610 8.536000 9.787276 9.699741 1.093539 3.451924 2.176644 7.082283 4.474210 2.484828 5.016074 8.690842 10.785788 10.651725 0.000000 8.508477 9.442710 2.922162 4.856295 8.547469 3.459901 7.151162 4.684165 9.187401 9.591492 6.009386 3.928134 2.181853 10.586049 10.942851 11.393552 3.451920 1.093602 2.179545 7.128397 6.203198 5.021480 2.531575 11.126388 11.722337 12.474305 4.348606 0.000000 0.6075767 0.1055104 0.0908231 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= 214 214 214 214 214 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 10440 NPrTT= 51783 LenC2= 8360 LenP2D= 26034. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 6.40D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 212 212 213 213 213 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -2030.87836407232 -2030.88146011578 -0.003096043466 -2031.10563430418 -0.224174188401 -2028.48637281875 2.619261485434 -2030.96227452037 -2.475901701616 -2031.22644075293 -0.264166232558 -2031.23410157986 -0.007660826939 -2031.23541350340 -0.001311923538 -2031.23592834509 -0.000514841685 -2031.23594311812 -0.000014773032 -2031.23594482457 -0.000001706455 -2031.23627266027 -0.000327835692 -2031.23627290867 -0.000000248407 -2031.23627266899 0.000000239688 -2031.23627308392 -0.000000414933 -2031.23627310015 -0.000000016226 -2031.23627310145 -0.000000001302 -2031.23627310162 -0.000000000176 -2031.23627310163 -0.000000000005 -2031.23627310161 0.000000000018 -2031.23627310 20 2.025343267775e+03 -7.991797937612e+03 2.336676689875e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777320. IVT= 182862 IEndB= 182862 NGot= 402653184 MDV= 37200417 LenX= 37200417 LenY= 37146152 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.10106715e+00 7.20559333e-01 -8.36716944e-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 17 17 17 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.031856233 0.036656723 -0.002532044 0.002616244 -0.043587243 0.019081357 0.038047841 0.020291288 -0.011812003 0.000702209 -0.058337540 0.055598591 0.004143927 -0.003484404 0.001813785 -0.007396442 -0.007142402 0.001773241 -0.020596719 -0.003645657 0.010327112 0.001456390 0.049816273 -0.046735038 -0.022536339 -0.016270707 -0.003169239 -0.006272396 0.028182015 -0.011119194 0.019000975 -0.000964196 -0.006160744 -0.007352616 0.005597252 -0.003874602 0.004183966 -0.008587436 0.004162495 -0.002543092 0.008422545 -0.004229787 -0.008710329 -0.004488138 -0.000674712 -0.008872569 0.002499024 -0.004091030 -0.003703655 0.006582606 -0.001238076 0.002445900 -0.008184264 0.003091870 -0.017846305 -0.008064051 0.004991898 0.005450803 -0.001809471 -0.001250727 -0.002696658 0.002998389 -0.001803381 -0.001622240 0.000726364 -0.000118118 -0.001134132 -0.000129263 0.000175853 0.000559280 0.001729981 -0.000368660 -0.000918305 -0.001603468 0.000245048 -0.001921734 0.000669392 -0.000928034 0.000944220 0.002687851 -0.000753636 0.002715543 -0.000561463 -0.000402225 0.058337540 0.016095692 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2031.26234655019 -2031.26250001094 -0.000153460745 -2031.26249985372 0.000000157213 -2031.26256554966 -0.000065695932 -2031.26256113463 0.000004415026 -2031.26256621962 -0.000005084990 -2031.26256610471 0.000000114911 -2031.26256628472 -0.000000180009 -2031.26256628862 -0.000000003905 -2031.26256628926 -0.000000000639 -2031.26256628921 0.000000000046 -2031.26256628923 -0.000000000015 -2031.26256629 12 2.024099216882e+03 -7.889290255374e+03 2.286157357505e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777320. IVT= 182862 IEndB= 182862 NGot= 402653184 MDV= 37200417 LenX= 37200417 LenY= 37146152 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= 27028 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.727947 -100.722656 -100.714386 -18.754232 -9.999298 -9.995826 -9.994466 -9.984144 -9.968360 -9.947084 -9.944706 -9.943733 -9.937528 -9.936758 -9.935395 -9.934957 -9.933147 -9.927647 -9.924725 -9.207089 -9.201656 -9.193397 -7.032827 -7.027516 -7.019248 -7.019116 -7.018638 -7.013743 -7.013152 -7.005588 -7.004960 -0.948000 -0.847869 -0.823526 -0.811206 -0.776200 -0.771721 -0.749952 -0.708478 -0.701989 -0.689134 -0.686966 -0.616783 -0.579356 -0.575713 -0.567905 -0.544415 -0.508593 -0.487060 -0.476338 -0.454334 -0.443194 -0.438861 -0.426981 -0.419370 -0.410470 -0.401364 -0.394240 -0.391475 -0.381121 -0.376346 -0.360980 -0.354768 -0.351172 -0.346091 -0.340947 -0.332263 -0.323945 -0.302685 -0.297153 -0.290244 -0.286144 -0.280988 -0.278793 -0.253082 -0.242459 -0.234222 -0.231035 -0.211102 -0.129026 -0.080006 -0.072833 -0.061805 -0.057818 -0.033038 -0.023444 -0.012026 0.018661 0.072141 0.081335 0.096042 0.100261 0.108327 0.110677 0.123284 0.133509 0.138757 0.148520 0.158500 0.163286 0.179375 0.182967 0.195960 0.200699 0.209073 0.220811 0.227204 0.236764 0.246928 0.251556 0.258689 0.272907 0.277401 0.289056 0.292195 0.303694 0.306477 0.308112 0.313302 0.315550 0.328995 0.330686 0.335317 0.340791 0.342978 0.351636 0.357749 0.361492 0.372606 0.375030 0.381193 0.383296 0.383956 0.384771 0.394405 0.401832 0.408209 0.410547 0.421858 0.439018 0.446706 0.454389 0.466717 0.477206 0.492291 0.497574 0.502831 0.512319 0.521143 0.525294 0.544811 0.561159 0.570863 0.584710 0.603991 0.621909 0.636918 0.642126 0.650238 0.662771 0.676571 0.680040 0.685812 0.690230 0.701875 0.732720 0.746615 0.753767 0.763832 0.776465 0.795862 0.815895 0.835135 0.866849 0.882995 0.889693 0.902295 0.934413 0.937686 0.958005 0.971377 0.987728 1.014397 1.030354 1.036542 1.063486 1.081597 1.101219 1.111162 1.133121 1.144643 1.175023 1.189096 1.217426 1.225623 1.304435 1.379188 1.399245 1.425537 1.473440 1.669165 5.859036 5.863667 5.864024 5.886218 5.895260 5.896209 5.898664 5.916694 5.940473 8.794634 8.821937 8.845196 22.216856 22.354253 22.466423 22.498792 22.532828 22.544608 22.548349 22.581812 22.623843 22.642378 22.678281 22.682940 22.739449 22.755914 22.762082 41.544943 217.695841 217.726602 217.756795 137.016791 137.016821 137.016875 29.117310 15.955770 15.955514 15.955624 15.956478 15.954568 15.955610 15.954372 15.954334 15.953465 15.954257 15.953631 15.954476 15.954467 15.954253 15.952735 21.397976 21.398149 21.398095 20.479011 20.479063 20.497236 20.479094 20.497331 20.497491 20.497700 20.497380 20.497746 2.592074 1.819664 1.900081 2.556593 2.242791 2.329117 1.865928 1.769999 1.744963 2.113238 1.927188 1.696418 1.739957 1.511539 1.764504 1.554850 1.333942 1.230334 1.395195 1.474165 1.722899 1.461585 1.674531 1.446119 1.736282 1.221538 1.553164 1.260344 1.626240 1.247315 1.659821 1.746662 1.366934 1.595565 1.840311 1.742085 1.625582 1.441418 1.902044 2.259346 2.191678 2.124945 2.373137 1.153251 1.762409 1.785034 1.504972 2.358234 1.665129 1.582415 1.588682 1.407088 2.727824 1.620571 2.671151 2.734388 1.779565 1.816532 1.323815 1.865172 1.387353 1.323124 1.352849 1.292744 1.527390 1.346273 1.485568 1.420455 1.585405 1.447630 1.044069 1.333297 1.283836 1.170693 1.282006 1.313858 1.295247 1.760236 1.349947 1.486078 1.453958 1.371405 1.714416 1.466180 1.457163 1.682754 1.611810 1.603681 1.672854 1.556041 1.876234 1.588546 1.451440 1.867308 1.541995 1.739150 1.964617 2.090432 1.869509 1.735107 1.945150 1.664736 1.810086 2.097962 1.975784 1.621484 2.119974 2.058833 2.020666 1.933110 1.840184 1.647360 2.301128 1.997995 2.190734 2.476219 2.586928 2.345385 1.987624 2.789159 2.397627 2.588026 3.188451 2.868283 2.754982 2.527104 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6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74384 1.22401 0.97487 1.00967 1.09098 0.93025 1.79477 1.79042 1.80224 0.22775 0.22828 0.22773 0.82303 0.76622 0.91267 0.79976 0.72864 0.97094 0.74384 1.22400 0.97492 1.00975 1.09227 0.93160 1.80324 1.78338 1.80066 0.22702 0.22885 0.22778 0.93209 0.67654 0.89327 0.94578 0.59536 0.93499 0.74384 1.22402 0.97467 1.01025 1.08953 0.92811 1.78505 1.80067 1.80174 0.22861 0.22754 0.22773 0.69889 0.89616 0.90670 0.61993 0.92195 0.95687 1.13254 0.85915 0.97556 0.86880 1.34012 1.02297 0.99871 0.46553 0.26192 0.31284 1.17433 0.81386 0.75246 0.41305 0.91552 0.87748 0.81412 -0.13904 -0.41131 0.14077 1.17437 0.81384 0.75375 0.47282 0.90872 0.87708 0.81553 -0.09658 -0.12936 0.10240 1.17440 0.81387 0.75526 0.57044 0.90771 0.90055 0.79062 -0.06004 0.18539 0.17699 1.17459 0.81375 0.78773 0.37304 0.93398 0.80098 0.74367 0.04220 0.09786 0.13928 1.17451 0.81378 0.74261 0.75273 0.85431 0.82817 0.83901 0.08668 -0.02502 0.23397 1.17451 0.81379 0.74441 0.72989 0.94291 0.76095 0.81808 0.10025 -0.01568 0.23672 1.17438 0.81386 0.75466 0.55357 0.90959 0.88649 0.81585 0.01029 0.15577 0.21558 1.17440 0.81398 0.75445 0.56350 0.93470 0.87944 0.79147 0.10925 0.11086 0.19418 1.17441 0.81400 0.75675 0.56075 0.90992 0.90302 0.78938 0.02445 0.20029 0.20557 1.17437 0.81406 0.75429 0.51834 0.88809 0.94287 0.78889 -0.02508 0.17115 0.21709 1.17437 0.81407 0.75341 0.52584 0.91115 0.92554 0.78503 0.06293 0.09399 0.19872 1.17442 0.81414 0.75830 0.53111 0.93747 0.89756 0.76666 0.13320 -0.01694 0.21698 1.17437 0.81405 0.75150 0.53086 0.90015 0.90102 0.81841 -0.05205 0.17857 0.21066 1.17438 0.81406 0.75254 0.53789 0.94739 0.86685 0.80428 0.11649 0.04334 0.16366 1.17454 0.81394 0.75539 0.64275 0.78444 0.89612 0.84159 -0.03375 0.05214 0.17658 0.50328 0.21791 0.51571 0.24757 0.51681 0.25168 0.50784 0.20542 0.51030 0.22439 0.51036 0.22279 0.51308 0.23945 0.51112 0.22989 0.51086 0.22810 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 Cl Cl Cl O C C C C C C C C C C C C C C C H H H H H H H H H -0.046080 -0.025344 -0.042250 -0.238159 0.648764 0.307435 -0.215177 0.092907 -0.300764 -0.305824 -0.290047 -0.326224 -0.338531 -0.244070 -0.245054 -0.212903 -0.227524 -0.220874 -0.103734 0.278814 0.236718 0.231515 0.286739 0.265309 0.266847 0.247477 0.258992 0.261044 0.00000 -1.42027433e+00 8.63774494e-01 -7.60340448e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6100 2.1955 -1.9326 4.6462 -110.6851 -132.0962 -134.0660 -5.4107 5.9274 -1.6035 14.9306 -6.4804 -8.4502 -5.4107 5.9274 -1.6035 -241.2236 5.5754 32.1163 -6.8222 -23.6567 -0.3513 -7.3099 2.9269 -2.3818 -2.6857 -11040.3065 -1896.5568 -445.3467 -839.2143 271.4466 -558.5917 269.7827 -75.7097 293.4894 -2195.2499 -2063.1574 -392.5135 5.3018 -17.2475 -189.1578 0 -2031.2625663 4.504E-9 3.18E-5 11.1005585,-4.81804,-6.2825185,-4.0227434,4.4068987,-1.19217 C01 [X(C15H9Cl3O1)] -1.4202743 0.8637745 -0.7603404 @ 0.000013115 0.000052347 -0.000006614 -0.000015569 -0.000003626 0.000003748 0.000009695 0.000007701 -0.000006233 0.000010935 0.000039204 -0.000065304 0.000092436 -0.000010213 0.000007817 0.000019612 0.000005705 -0.000006493 0.000058280 -0.000099972 0.000035670 -0.000005593 0.000005335 0.000093446 -0.000047204 -0.000046961 -0.000016192 -0.000055944 0.000044382 -0.000013722 0.000000632 -0.000007650 -0.000018646 -0.000019983 -0.000028107 0.000000942 -0.000015851 0.000002635 0.000007587 0.000039722 0.000036104 -0.000001261 0.000003322 -0.000062803 0.000014521 -0.000024848 -0.000001126 -0.000005136 0.000037299 0.000056609 -0.000026711 0.000079574 0.000018099 -0.000017953 -0.000062314 -0.000038174 0.000020512 -0.000029126 0.000036261 -0.000007647 -0.000025853 0.000023795 -0.000000014 -0.000018829 -0.000010550 0.000000332 -0.000013436 -0.000001432 0.000001267 -0.000009826 -0.000016918 -0.000001773 0.000000524 0.000009592 0.000002694 -0.000002593 -0.000006387 0.000000701 -0.000003805 -0.000017289 -0.000000346 -0.000014373 0.000013438 0.000004809 302.5188999999998 AuxInfo=1/0/N:16,14,15,12,13,17,18,7,11,6,19,5,9,10,8,3,1,2,4/E:(2,3)(4,5)(6,7)(13,14)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:28ClClClO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s5;s4s6;s1s5;s2s5;s7s8;s6;s6;s9;s10;s14s15;s12;s13;s3s17s18;s7;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000292906 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C15H9Cl3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 302.5188999999998 0 1 AuxInfo=1/0/N:16,14,15,12,13,17,18,7,11,6,19,5,9,10,8,3,1,2,4/E:(2,3)(4,5)(6,7)(13,14)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:28ClClClO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s5;s4s6;s1s5;s2s5;s7s8;s6;s6;s9;s10;s14s15;s12;s13;s3s17s18;s7;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12883.inp" -scrdir="/scratch/" chk=000292906-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000292906 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 35 35 35 16 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 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 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 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 (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| 0.000132 0.000041 0.087352 0.029565 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.350762e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1547.7711207891 232 528 232 79 79 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 28 28 28 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 0 302.5188999999998 AuxInfo=1/0/N:16,14,15,12,13,17,18,7,11,6,19,5,9,10,8,3,1,2,4/E:(2,3)(4,5)(6,7)(13,14)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:28ClClClO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s5;s4s6;s1s5;s2s5;s7s8;s6;s6;s9;s10;s14s15;s12;s13;s3s17s18;s7;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.682363 0.000000 8.657544 11.100456 0.000000 5.520227 4.685673 6.820994 0.000000 2.852806 2.829940 9.559466 4.280103 0.000000 5.152068 6.501163 4.637875 2.407724 5.152347 0.000000 3.299714 3.073327 8.378539 2.822796 1.468395 3.829879 0.000000 4.561622 5.029815 6.140649 1.275415 3.892030 1.504608 2.469847 0.000000 1.828791 4.112895 9.798094 5.353074 1.431677 5.727924 2.597119 4.709328 0.000000 4.130491 1.825580 10.815291 5.028889 1.436042 6.307285 2.502818 4.932277 2.402497 0.000000 3.190819 4.357631 7.037231 2.411715 2.572812 2.583096 1.369260 1.491519 3.241919 3.798693 0.000000 4.741450 7.301411 4.100958 3.716560 5.480471 1.421992 4.395018 2.582554 5.713546 6.783898 3.026619 0.000000 6.561181 7.339751 4.097727 2.800111 6.376050 1.422620 4.970570 2.502525 7.074557 7.416724 3.860575 2.446879 0.000000 2.733559 4.618528 11.112209 6.689078 2.502011 7.126172 3.882958 6.102165 1.406476 2.794688 4.637431 7.053840 8.476795 0.000000 4.629918 2.747784 12.031069 6.428845 2.509269 7.606530 3.821740 6.278768 2.805585 1.404293 5.049431 7.958460 8.768123 2.441509 0.000000 4.069081 4.075426 12.164010 7.148886 2.895350 7.959942 4.360946 6.774486 2.433857 2.426359 5.387615 8.072708 9.237422 1.410738 1.410886 0.000000 5.887280 8.686095 2.788870 4.870512 6.873193 2.463759 5.805393 3.867529 7.023676 8.184772 4.437078 1.411017 2.828141 8.326174 9.340591 9.400292 0.000000 7.440854 8.715174 2.792488 4.206302 7.609262 2.465263 6.253425 3.813144 8.175138 8.717311 5.045646 2.834593 1.406632 9.567958 10.041305 10.422045 2.465129 0.000000 7.130559 9.291868 1.819419 5.041427 7.799241 2.818459 6.579592 4.321450 8.129894 9.031631 5.252512 2.426830 2.422036 9.478835 10.273520 10.471918 1.408495 1.411080 0.000000 4.357247 2.546692 8.712081 2.391662 2.176300 4.074920 1.098948 2.577533 3.503602 2.667032 2.083660 4.933410 4.973646 4.662562 4.063672 4.884805 6.315197 6.344458 6.892869 0.000000 2.523152 5.130312 6.760837 3.369455 2.892914 2.775162 2.151037 2.232797 3.080091 4.258617 1.089163 2.665299 4.183661 4.439734 5.338862 5.408771 4.018326 5.158695 5.067388 3.076898 0.000000 3.765839 7.021323 4.942040 4.102530 4.882819 2.197325 4.026815 2.843533 4.894472 6.253232 2.707716 1.093784 3.449981 6.177611 7.317579 7.281534 2.153181 3.928050 3.408159 4.773234 1.995574 0.000000 7.088673 7.031171 4.972986 2.418670 6.483720 2.163561 5.023704 2.655044 7.363882 7.365619 4.138865 3.428899 1.094694 8.755483 8.756317 9.377133 3.922561 2.180781 3.424958 4.785141 4.701543 4.345674 0.000000 2.803306 5.711491 11.396259 7.510403 3.478097 7.686854 4.761146 6.807169 2.166438 3.887491 5.326534 7.430520 9.077867 1.092979 3.437988 2.182996 8.613123 10.076902 9.848559 5.621655 4.942058 6.466862 9.454646 0.000000 5.722659 2.835346 12.949647 7.091465 3.486022 8.464861 4.670083 7.085106 3.898265 2.167416 5.954574 8.908870 9.555393 3.439044 1.092851 2.184918 10.298909 10.863706 11.175954 4.719258 6.329541 8.318491 9.453136 4.353442 0.000000 4.907275 4.923981 13.178327 8.238125 3.989411 9.034554 5.454808 7.865886 3.426783 3.421489 6.469214 9.098591 10.323111 2.175302 2.176635 1.094068 10.403716 11.494824 11.508659 5.955014 6.441702 8.269438 10.470707 2.518505 2.523364 0.000000 5.988295 9.395618 2.916223 5.849486 7.365694 3.457887 6.450355 4.762017 7.316604 8.724708 5.092316 2.183541 3.921610 8.536000 9.787276 9.699741 1.093539 3.451924 2.176645 7.082283 4.474210 2.484828 5.016075 8.690843 10.785788 10.651725 0.000000 8.508477 9.442711 2.922162 4.856295 8.547469 3.459902 7.151162 4.684165 9.187401 9.591492 6.009387 3.928135 2.181854 10.586049 10.942851 11.393552 3.451921 1.093602 2.179545 7.128397 6.203199 5.021481 2.531575 11.126389 11.722337 12.474305 4.348606 0.000000 C15H9Cl3O 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 0 302.5188999999998 AuxInfo=1/0/N:16,14,15,12,13,17,18,7,11,6,19,5,9,10,8,3,1,2,4/E:(2,3)(4,5)(6,7)(13,14)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:28ClClClO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s5;s4s6;s1s5;s2s5;s7s8;s6;s6;s9;s10;s14s15;s12;s13;s3s17s18;s7;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6075767 0.1055104 0.0908231 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= 10440 NPrTT= 51783 LenC2= 8360 LenP2D= 26034. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 6.40D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 212 213 213 213 213 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -2030.92082771119 -2030.23781285358 0.683014857609 -2030.71158334062 -0.473770487041 -2030.94082954861 -0.229246207993 -2031.23628857638 -0.295459027771 -2031.24824126446 -0.011952688078 -2031.25993707850 -0.011695814041 -2031.26200745037 -0.002070371867 -2031.26238381735 -0.000376366983 -2031.26245160247 -0.000067785113 -2031.26247136908 -0.000019766615 -2031.26247457746 -0.000003208379 -2031.26260185818 -0.000127280718 -2031.26260181640 0.000000041779 -2031.26260163091 0.000000185490 -2031.26260214660 -0.000000515693 -2031.26260220452 -0.000000057916 -2031.26260220585 -0.000000001333 -2031.26260220601 -0.000000000156 -2031.26260220601 0.000000000002 -2031.26260220598 0.000000000026 -2031.26260221 21 2.024099374437e+03 -7.889290838935e+03 2.286157741503e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777696. IVT= 183238 IEndB= 183238 NGot= 402653184 MDV= 37200041 LenX= 37200041 LenY= 37145776 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= 27028 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371603135. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.39D-14 1.15D-09 XBig12= 1.12D+03 2.40D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.39D-14 1.15D-09 XBig12= 1.63D+02 2.59D+00. 84 vectors produced by pass 2 Test12= 1.39D-14 1.15D-09 XBig12= 1.20D+00 1.66D-01. 84 vectors produced by pass 3 Test12= 1.39D-14 1.15D-09 XBig12= 1.60D-03 5.12D-03. 78 vectors produced by pass 4 Test12= 1.39D-14 1.15D-09 XBig12= 5.44D-07 7.42D-05. 20 vectors produced by pass 5 Test12= 1.39D-14 1.15D-09 XBig12= 7.40D-11 6.93D-07. 3 vectors produced by pass 6 Test12= 1.39D-14 1.15D-09 XBig12= 7.68D-15 8.91D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 437 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 224.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 387.741 1.718 208.454 5.419 -7.173 75.960 683.733 15.447 469.276 12.806 -28.212 117.850 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1755.500S 2018-04-24T13:55:41.000+02:00 -100.72796 -100.72264 -100.71437 -18.75423 -9.99929 -9.99582 -9.99447 -9.98414 -9.96836 -9.94708 -9.94470 -9.94373 -9.93753 -9.93675 -9.93539 -9.93495 -9.93314 -9.92765 -9.92473 -9.20710 -9.20164 -9.19338 -7.03283 -7.02750 -7.01925 -7.01910 -7.01865 -7.01373 -7.01314 -7.00557 -7.00495 -0.94800 -0.84787 -0.82352 -0.81120 -0.77620 -0.77172 -0.74995 -0.70848 -0.70199 -0.68913 -0.68697 -0.61678 -0.57935 -0.57571 -0.56790 -0.54441 -0.50859 -0.48706 -0.47634 -0.45433 -0.44319 -0.43886 -0.42698 -0.41937 -0.41047 -0.40136 -0.39424 -0.39147 -0.38112 -0.37634 -0.36098 -0.35477 -0.35117 -0.34609 -0.34094 -0.33226 -0.32394 -0.30268 -0.29715 -0.29024 -0.28614 -0.28099 -0.27879 -0.25308 -0.24246 -0.23422 -0.23104 -0.21110 -0.12902 -0.08000 -0.07283 -0.06180 -0.05781 -0.03304 -0.02344 -0.01202 0.01866 0.07214 0.08134 0.09604 0.10027 0.10833 0.11068 0.12329 0.13351 0.13876 0.14852 0.15851 0.16327 0.17937 0.18297 0.19596 0.20069 0.20908 0.22082 0.22720 0.23678 0.24695 0.25160 0.25872 0.27290 0.27740 0.28908 0.29219 0.30368 0.30648 0.30811 0.31330 0.31555 0.32900 0.33068 0.33532 0.34083 0.34301 0.35162 0.35776 0.36149 0.37261 0.37504 0.38122 0.38330 0.38395 0.38478 0.39440 0.40185 0.40819 0.41054 0.42187 0.43902 0.44670 0.45439 0.46672 0.47720 0.49231 0.49759 0.50283 0.51232 0.52114 0.52530 0.54480 0.56117 0.57088 0.58471 0.60398 0.62188 0.63692 0.64214 0.65024 0.66273 0.67658 0.68004 0.68581 0.69022 0.70187 0.73272 0.74664 0.75375 0.76385 0.77648 0.79587 0.81590 0.83513 0.86685 0.88301 0.88969 0.90231 0.93445 0.93770 0.95801 0.97139 0.98774 1.01439 1.03033 1.03653 1.06350 1.08158 1.10122 1.11117 1.13311 1.14464 1.17504 1.18909 1.21742 1.22563 1.30443 1.37919 1.39925 1.42556 1.47343 1.66916 5.85903 5.86365 5.86401 5.88622 5.89527 5.89622 5.89868 5.91671 5.94044 8.79465 8.82195 8.84519 22.21686 22.35426 22.46642 22.49879 22.53283 22.54461 22.54835 22.58181 22.62385 22.64238 22.67828 22.68294 22.73945 22.75591 22.76208 41.54494 217.69586 217.72661 217.75679 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 Cl Cl Cl O C C C C C C C C C C C C C C C H H H H H H H H H -0.046052 -0.025330 -0.042209 -0.238118 0.648749 0.307463 -0.215178 0.092849 -0.300824 -0.305887 -0.289965 -0.326302 -0.338449 -0.244023 -0.244990 -0.212941 -0.227433 -0.220902 -0.103813 0.278792 0.236715 0.231516 0.286696 0.265296 0.266846 0.247496 0.258950 0.261047 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl Cl O C C C C C C C C C C C C C C C -0.046052 -0.025330 -0.042209 -0.238118 0.648749 0.307463 0.063615 0.092849 -0.300824 -0.305887 -0.053250 -0.094786 -0.051753 0.021272 0.021856 0.034556 0.031517 0.040146 -0.103813 0.00000 -1.30914093e+00 1.22328221e+00 -3.61344169e-01 3.87740517e+02 1.71802414e+00 2.08454490e+02 5.41910663e+00 -7.17315255e+00 7.59597638e+01 -10.6221 -1.0344 0.0013 0.0015 0.0021 4.0820 8.4801 20.4040 35.8463 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -3.3833 20.3806 35.8395 53.6404 71.0997 105.0792 118.6190 158.0620 170.7686 189.8372 228.3077 246.3913 266.2638 306.2532 309.1283 323.8831 370.1628 392.3314 405.5961 428.3041 471.1219 505.4038 517.3731 524.9270 546.0959 598.7938 622.6167 660.7029 700.5889 717.2030 725.6020 750.3707 780.3840 790.0783 825.5662 851.0476 884.9086 896.7718 900.6129 956.2643 970.5754 995.5259 996.2487 1011.3668 1024.8505 1044.6628 1073.0292 1074.8376 1111.6144 1147.2508 1176.3985 1188.5321 1217.0092 1244.1860 1290.9481 1306.9112 1338.1189 1362.0773 1372.7591 1398.4953 1415.8447 1426.2744 1476.1840 1519.8390 1549.8001 1578.6243 1586.2121 1594.3764 1636.5381 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