Gaussian 09 GINC-KIMIK2033 CBGUSER 000249124 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 280.09076099999993 0 1 AuxInfo=1/0/N:8,13,14,9,10,12,11,1,2,7,6,5,4,3/E:(2,3)(4,5)(8,9)/CRV:12.4,13.1/rA:28ClClSS1P4ONCCCCCCCHHHHHHHHHHHHHH/rB:;;;s3s4;s5;s5;;s7;s7;s3s8;s6s8;s1s9;s2s10;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-523.inp" -scrdir="/scratch/" chk=000249124.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 000249124 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 32 32 31 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 31.9720718 30.9737634 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 1 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 4 5 5 6 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 13 14 5 11 5 6 7 12 9 10 11 12 15 16 13 17 18 14 19 20 21 22 23 24 25 26 27 28 1.7932 1.7887 2.1006 1.8402 1.9168 1.6791 1.7282 1.4477 1.4943 1.4861 1.5173 1.531 1.1136 1.1123 1.5334 1.1163 1.1166 1.5333 1.1184 1.119 1.1093 1.1091 1.1083 1.1105 1.1091 1.1061 1.1127 1.105 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 3 3 3 4 4 6 5 5 5 9 11 11 11 12 12 15 7 7 7 13 13 17 7 7 7 14 14 19 3 3 3 8 8 21 6 6 6 8 8 23 1 1 1 9 9 25 2 2 2 10 10 27 3 5 5 5 5 5 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 11 4 6 7 6 7 7 12 9 10 10 12 15 16 15 16 16 13 17 18 17 18 18 14 19 20 19 20 20 8 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 98.7828 118.6164 100.7478 101.9158 113.1335 115.7425 104.6362 114.8744 116.9953 118.1565 115.3703 113.461 110.3563 109.5337 109.3596 108.7578 105.018 107.8464 114.088 109.8752 109.9139 109.883 105.199 113.9952 109.8347 107.6797 110.0341 110.0014 104.8754 110.3747 105.3373 110.2602 111.4357 112.6518 106.4696 111.2866 110.6991 101.0885 113.1694 111.3857 108.539 107.7567 107.581 108.0863 112.5278 112.281 108.4126 107.8443 107.709 107.9912 112.6014 112.726 107.7647 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 5 5 5 3 4 7 3 3 4 4 6 6 5 5 5 5 5 5 10 10 10 5 5 5 9 9 9 12 12 12 15 15 15 16 16 16 11 11 11 15 15 15 16 16 16 7 7 7 17 17 17 18 18 18 7 7 7 19 19 19 20 20 20 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 5 11 11 11 6 6 6 7 7 7 7 7 7 12 12 12 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 4 6 7 8 21 22 12 12 12 9 10 9 10 9 10 8 23 24 13 17 18 13 17 18 14 19 20 14 19 20 3 21 22 3 21 22 3 21 22 6 23 24 6 23 24 6 23 24 1 25 26 1 25 26 1 25 26 2 27 28 2 27 28 2 27 28 -72.702 51.2914 158.924 -56.4798 -176.8846 68.621 -63.0237 64.6538 -168.4966 151.4096 -63.7001 21.2309 166.1213 -103.9888 40.9015 71.2837 -55.487 -170.3474 -93.0779 29.3268 147.1657 121.0613 -116.534 1.305 -71.6774 52.3227 165.9893 73.769 -162.2309 -48.5644 66.8943 -176.4302 -56.8344 -56.2308 60.4447 -179.9595 -171.3748 -54.6993 64.8965 -69.7804 55.6253 178.2419 53.8906 179.2963 -58.0871 168.0567 -66.5376 56.079 -165.4048 76.1583 -46.491 69.6582 -48.7787 -171.428 -45.6534 -164.0903 73.2604 -172.9293 68.3756 -53.8102 63.178 -55.5171 -177.7029 -51.8792 -170.5743 67.2399 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 168 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= 8778 NPrTT= 40234 LenC2= 7648 LenP2D= 22710. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 4.48D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00323 0.00331 0.00386 0.00415 0.00723 0.00797 0.00952 0.01072 0.02304 0.03513 0.04092 0.04707 0.04923 0.05095 0.05191 0.05369 0.05412 0.05439 0.05554 0.05638 0.05805 0.05852 0.06390 0.08196 0.08597 0.08913 0.08999 0.09198 0.09248 0.11381 0.11719 0.11992 0.12704 0.12777 0.13160 0.13766 0.14566 0.15465 0.15895 0.15981 0.16112 0.16857 0.18344 0.18608 0.21899 0.21963 0.22248 0.22564 0.22953 0.23600 0.25078 0.26695 0.26948 0.27254 0.28884 0.29175 0.29261 0.30151 0.31742 0.31909 0.32013 0.32251 0.32253 0.32345 0.32359 0.32602 0.32678 0.32693 0.32734 0.32819 0.32931 0.33038 0.33154 0.33292 0.34179 0.37644 0.38986 0.41521 RFO step: Lambda=-8.33657398D-08. 1 2 0.00102270 0.00000064 0.00000040 0.00000029 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 3.56799 3.57345 4.36983 3.62086 3.90224 3.33169 3.26505 2.81703 2.79770 2.80223 2.90737 2.90926 2.08822 2.09746 2.90574 2.08627 2.08772 2.90633 2.08715 2.08916 2.08337 2.08676 2.09595 2.08220 2.07838 2.07948 2.07478 2.07905 1.62999 2.04543 1.71570 1.83251 2.03467 2.04131 1.74299 2.02070 2.10798 2.09773 2.07745 1.98908 1.91921 1.88842 1.91799 1.87073 1.87413 1.93062 1.91952 1.89226 1.91605 1.92208 1.88257 1.93091 1.91363 1.90190 1.91521 1.92277 1.87864 1.97750 1.80707 1.86548 1.95181 1.95403 1.89987 1.96682 1.89754 1.80715 1.94095 1.94104 1.90500 1.90118 1.85204 1.84791 1.95277 1.96530 1.93763 1.89453 1.86142 1.84519 1.94613 1.96735 1.94255 -1.27227 0.92134 2.71226 -1.05164 3.11371 1.10896 -1.12382 1.07733 -2.98965 2.19249 -0.94212 -0.10852 3.04005 -2.32025 0.82831 1.23272 -0.92729 -2.95131 -1.57249 0.54694 2.60147 1.56220 -2.60155 -0.54701 -1.65019 0.46450 2.51655 1.49825 -2.67024 -0.61819 1.22157 -3.02730 -0.88979 -0.94076 1.09356 -3.05211 -2.98275 -0.94843 1.18909 -1.16613 0.96966 3.09674 0.99686 3.13264 -1.02346 3.02817 -1.11923 1.00785 -3.03196 1.20921 -0.98759 1.12974 -0.91227 -3.10907 -0.94056 -2.98257 1.10381 -3.06313 1.17455 -1.02517 1.10630 -0.93920 -3.13892 -0.95909 -3.00459 1.07888 0.00004 0.00003 -0.00001 -0.00002 0.00003 0.00004 -0.00005 0.00001 -0.00001 -0.00005 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00005 -0.00002 -0.00004 -0.00001 -0.00001 0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00004 0.00003 0.00001 0.00001 -0.00002 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00019 0.00019 0.00025 0.00009 0.00027 0.00024 -0.00002 0.00007 0.00011 -0.00001 -0.00009 -0.00009 0.00000 0.00004 -0.00002 -0.00002 0.00001 -0.00004 0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00002 -0.00002 -0.00001 0.00002 -0.00003 0.00017 0.00028 -0.00002 -0.00019 -0.00008 -0.00002 -0.00002 -0.00013 -0.00002 -0.00008 0.00011 0.00009 -0.00003 0.00002 0.00005 -0.00009 -0.00005 -0.00010 0.00009 0.00002 0.00005 -0.00010 0.00004 0.00007 -0.00003 0.00013 -0.00014 0.00007 -0.00011 -0.00018 -0.00003 0.00003 0.00003 0.00011 0.00004 0.00011 -0.00002 -0.00011 0.00008 -0.00005 -0.00002 -0.00010 -0.00007 -0.00011 0.00006 0.00003 0.00016 -0.00008 -0.00010 -0.00014 0.00002 0.00018 0.00008 -0.00012 -0.00008 -0.00015 0.00014 0.00022 0.00018 0.00024 0.00053 0.00044 -0.00013 -0.00053 -0.00033 -0.00073 -0.00020 -0.00060 0.00002 -0.00015 -0.00006 0.00054 0.00059 0.00071 0.00094 0.00099 0.00110 0.00039 0.00024 0.00017 0.00000 -0.00015 -0.00022 0.00001 -0.00013 0.00002 -0.00010 -0.00023 -0.00008 -0.00003 -0.00016 -0.00001 -0.00031 -0.00020 -0.00021 -0.00025 -0.00013 -0.00015 -0.00033 -0.00022 -0.00023 -0.00011 0.00001 -0.00029 -0.00018 -0.00007 -0.00037 -0.00020 -0.00009 -0.00039 -0.00011 0.00004 -0.00023 -0.00003 0.00013 -0.00014 0.00015 0.00030 0.00003 0.00006 0.00003 -0.00008 -0.00013 -0.00011 0.00001 -0.00007 0.00002 -0.00011 -0.00013 -0.00002 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 -0.00006 0.00003 0.00002 0.00002 -0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00001 0.00002 0.00022 0.00023 0.00004 -0.00018 -0.00006 -0.00007 0.00003 -0.00006 0.00005 0.00004 -0.00009 0.00010 -0.00004 0.00017 -0.00009 -0.00003 -0.00013 0.00006 -0.00018 -0.00012 0.00006 0.00016 0.00002 -0.00004 0.00000 -0.00014 0.00014 0.00004 0.00000 -0.00009 0.00000 0.00005 0.00008 0.00003 -0.00007 0.00008 -0.00004 0.00006 -0.00004 0.00001 -0.00006 -0.00004 -0.00004 0.00005 0.00010 -0.00002 -0.00006 -0.00008 0.00001 0.00007 -0.00001 0.00003 -0.00002 -0.00019 -0.00012 -0.00011 0.00025 0.00020 0.00026 0.00021 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2.07480 2.07904 1.63038 2.04593 1.71572 1.83213 2.03452 2.04122 1.74300 2.02051 2.10801 2.09770 2.07746 1.98928 1.91914 1.88861 1.91795 1.87061 1.87395 1.93058 1.91943 1.89217 1.91615 1.92214 1.88263 1.93094 1.91359 1.90189 1.91521 1.92289 1.87853 1.97723 1.80705 1.86555 1.95192 1.95416 1.89984 1.96702 1.89748 1.80710 1.94098 1.94099 1.90492 1.90104 1.85193 1.84784 1.95293 1.96531 1.93773 1.89438 1.86134 1.84512 1.94615 1.96756 1.94261 -1.27259 0.92114 2.71200 -1.05125 3.11412 1.10940 -1.12337 1.07834 -2.98882 2.19155 -0.94330 -0.10975 3.03859 -2.32126 0.82708 1.23270 -0.92744 -2.95132 -1.57223 0.54725 2.60175 1.56269 -2.60101 -0.54651 -1.64965 0.46504 2.51694 1.49857 -2.66993 -0.61803 1.22140 -3.02761 -0.88996 -0.94097 1.09322 -3.05232 -2.98281 -0.94863 1.18902 -1.16656 0.96931 3.09627 0.99645 3.13232 -1.02391 3.02746 -1.11985 1.00711 -3.03241 1.20888 -0.98820 1.12936 -0.91253 -3.10961 -0.94112 -2.98301 1.10309 -3.06350 1.17438 -1.02559 1.10596 -0.93935 -3.13932 -0.95936 -3.00467 1.07854 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000014 0.004676 0.001023 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.542865e-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 1 2 3 3 4 5 5 6 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 13 14 5 11 5 6 7 12 9 10 11 12 15 16 13 17 18 14 19 20 21 22 23 24 25 26 27 28 1.8881 1.891 2.3124 1.9161 2.065 1.7631 1.7278 1.4907 1.4805 1.4829 1.5385 1.5395 1.105 1.1099 1.5377 1.104 1.1048 1.538 1.1045 1.1055 1.1025 1.1043 1.1091 1.1019 1.0998 1.1004 1.0979 1.1002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 5 3 3 3 4 4 6 5 5 5 9 11 11 11 12 12 15 7 7 7 13 13 17 7 7 7 14 14 19 3 3 3 8 8 21 6 6 6 8 8 23 1 1 1 9 9 25 2 2 2 10 10 27 3 5 5 5 5 5 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 11 4 6 7 6 7 7 12 9 10 10 12 15 16 15 16 16 13 17 18 17 18 18 14 19 20 19 20 20 8 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 93.3913 117.1943 98.3025 104.9949 116.5778 116.9582 99.866 115.7778 120.7786 120.1913 119.0289 113.9661 109.9627 108.1986 109.8926 107.185 107.3799 110.6163 109.9801 108.4188 109.7814 110.1272 107.8631 110.6329 109.6427 108.9706 109.7335 110.1666 107.6379 113.3025 103.5374 106.8839 111.8306 111.9575 108.8547 112.6905 108.7213 103.5421 111.208 111.2132 109.1486 108.9298 106.114 105.8773 111.8852 112.6034 111.018 108.5485 106.6516 105.7217 111.5052 112.7211 111.3002 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 11 11 5 5 5 3 4 7 3 3 4 4 6 6 5 5 5 5 5 5 10 10 10 5 5 5 9 9 9 12 12 12 15 15 15 16 16 16 11 11 11 15 15 15 16 16 16 7 7 7 17 17 17 18 18 18 7 7 7 19 19 19 20 20 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 5 5 5 11 11 11 6 6 6 7 7 7 7 7 7 12 12 12 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 4 6 7 8 21 22 12 12 12 9 10 9 10 9 10 8 23 24 13 17 18 13 17 18 14 19 20 14 19 20 3 21 22 3 21 22 3 21 22 6 23 24 6 23 24 6 23 24 1 25 26 1 25 26 1 25 26 2 27 28 2 27 28 2 27 -72.8956 52.7889 155.4012 -60.2545 178.4022 63.5389 -64.3899 61.7265 -171.2945 125.6207 -53.9797 -6.2177 174.1819 -132.9407 47.4589 70.6297 -53.1295 -169.0978 -90.0973 31.3373 149.0534 89.5077 -149.0577 -31.3416 -94.549 26.6138 144.1878 85.8436 -152.9936 -35.4196 69.9906 -173.4515 -50.981 -53.9014 62.6565 -174.8729 -170.8988 -54.3409 68.1296 -66.8141 55.5573 177.4301 57.1156 179.4871 -58.6402 173.5014 -64.1272 57.7456 -173.7186 69.2827 -56.5849 64.7295 -52.2692 -178.1368 -53.89 -170.8887 63.2437 -175.5046 67.2968 -58.7377 63.3864 -53.8122 -179.8467 -54.9516 -172.1501 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 280.09076099999993 AuxInfo=1/0/N:8,13,14,9,10,12,11,1,2,7,6,5,4,3/E:(2,3)(4,5)(8,9)/CRV:12.4,13.1/rA:28ClClSS1P4ONCCCCCCCHHHHHHHHHHHHHH/rB:;;;s3s4;s5;s5;;s7;s7;s3s8;s6s8;s1s9;s2s10;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.894011 0.000000 6.515150 5.546480 0.000000 4.986330 6.734949 3.455898 0.000000 5.143026 5.029427 2.100598 1.916755 0.000000 6.287019 4.449574 2.923577 3.003677 1.679074 0.000000 4.010483 4.067363 2.983008 3.088386 1.728210 2.696748 0.000000 8.340115 5.879241 2.762786 4.291958 3.209909 2.459432 4.562493 0.000000 2.691509 4.720148 4.343956 3.310470 2.750286 3.670307 1.494294 5.817206 0.000000 4.905375 2.689096 3.428207 4.441874 2.760258 3.046652 1.486091 4.728347 2.518797 0.000000 7.973402 6.500532 1.840222 3.899516 2.996562 3.088349 4.405092 1.517333 5.688991 4.818763 0.000000 7.549106 5.559115 3.272003 3.478194 2.638177 1.447681 4.031009 1.530954 5.019209 4.387332 2.548682 0.000000 1.793204 5.960802 4.729268 3.620686 3.506944 4.831388 2.447204 6.687495 1.533434 3.566680 6.229134 6.054893 0.000000 5.673734 1.788660 4.367061 4.989106 3.390933 2.896932 2.532359 4.789602 3.207779 1.533327 5.331766 4.195285 4.588032 0.000000 8.515606 5.146371 2.922799 4.992975 3.557968 2.671488 4.559312 1.113606 5.912183 4.369712 2.172089 2.171234 6.869536 4.339983 0.000000 9.378031 6.758833 3.748516 5.084778 4.242685 3.396644 5.657271 1.112320 6.870777 5.811993 2.160601 2.162471 7.741056 5.760650 1.766159 0.000000 2.970898 5.228416 4.780355 2.931029 2.854873 3.552884 2.200174 5.837410 1.116330 3.279489 5.841770 4.798937 2.182598 3.582562 6.071860 6.811811 0.000000 2.750303 4.214730 5.127503 4.377448 3.641234 4.258515 2.148098 6.492247 1.116633 2.527801 6.508036 5.681484 2.182427 2.966248 6.433946 7.550747 1.773887 0.000000 5.773487 2.909050 2.867706 4.790718 2.942298 3.193063 2.141770 4.277468 3.451720 1.118401 4.271805 4.308323 4.285077 2.185606 3.775378 5.343113 4.219593 3.596746 0.000000 4.558979 2.804708 4.247824 5.202568 3.686200 4.144059 2.114426 5.809596 2.671428 1.119036 5.795739 5.501598 3.459778 2.185663 5.410092 6.897035 3.620975 2.343229 1.773597 0.000000 8.819395 7.048048 2.386817 4.921437 3.989147 4.092622 5.239635 2.182465 6.591601 5.500946 1.109315 3.513617 7.042629 6.079779 2.535619 2.485874 6.843234 7.376453 4.777291 6.408317 0.000000 8.009196 7.354111 2.455615 3.519955 3.208519 3.499555 4.801380 2.197419 5.906643 5.487304 1.109100 2.823133 6.313411 6.023910 3.116495 2.569403 5.920512 6.838186 5.086876 6.453135 1.777161 0.000000 7.547058 6.492034 3.682148 3.006445 2.843633 2.111481 4.426955 2.215253 5.216128 5.080933 2.825718 1.108304 6.112332 4.989966 3.120993 2.587895 4.828117 6.003277 5.105139 6.162394 3.838713 2.647811 0.000000 8.143862 5.467280 4.257016 4.351458 3.519462 1.986829 4.677747 2.194779 5.568483 4.817836 3.512204 1.110542 6.765442 4.264532 2.517503 2.494720 5.266086 6.077992 4.806012 5.921729 4.358695 3.840319 1.801200 0.000000 2.376351 6.745295 4.568133 2.982660 3.373776 4.858585 2.866002 6.519107 2.210116 4.215196 5.916203 5.899850 1.109066 5.238986 6.868897 7.513366 2.490577 3.112550 4.802524 4.315308 6.741240 5.817078 5.777612 6.709408 0.000000 2.381293 5.897964 4.586024 4.270761 3.836888 5.224692 2.622584 6.851982 2.204777 3.473401 6.267565 6.445884 1.106098 4.740175 6.924871 7.933850 3.117176 2.640461 4.002235 3.162907 6.946694 6.459117 6.617354 7.205596 1.796782 0.000000 6.385156 2.376615 4.098665 4.760748 3.157863 2.157035 2.907125 3.918772 3.764719 2.213751 4.696932 3.274295 5.173116 1.112731 3.480349 4.811040 3.924327 3.768618 2.536131 3.128157 5.470384 5.395946 4.152802 3.212939 5.639763 5.408890 0.000000 5.207520 2.375134 5.119464 5.027348 3.750785 3.301921 2.797293 5.499350 2.934000 2.209350 6.063937 4.641258 4.410999 1.104997 5.190684 6.443242 3.096095 2.488567 3.126375 2.608600 6.910475 6.623664 5.280648 4.631886 5.114031 4.758347 1.791505 0.000000 0.3988236 0.2888405 0.1939060 -18.80150 -14.04394 -9.97504 -9.95736 -9.95596 -9.95531 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6.380433 4.576620 6.003902 4.372760 3.818539 1.801664 0.000000 2.434596 6.585167 4.156119 3.524132 3.383887 5.050470 2.838409 6.488049 2.198805 3.913894 5.702410 6.136171 1.099830 5.150232 6.755861 7.486594 2.492256 3.102684 4.379161 3.809474 6.401231 5.607500 6.129540 7.025353 0.000000 2.431596 5.449024 4.523313 4.864048 3.998395 5.345356 2.749808 6.909877 2.208159 3.144327 6.311186 6.629437 1.100415 4.396637 6.889753 7.994670 3.109582 2.576499 3.711428 2.565568 6.940219 6.516199 6.904958 7.387066 1.813475 0.000000 6.515706 2.443591 4.646094 5.100011 3.421681 2.498271 2.818041 4.545997 3.844813 2.192895 5.265231 3.735575 5.121485 1.097929 4.214064 5.458697 4.272948 3.716389 2.494368 3.100065 6.118694 5.801555 4.509844 3.691764 5.644886 5.176623 0.000000 5.376393 2.431807 5.540758 5.485532 4.079337 3.827754 2.769731 6.110164 3.108064 2.209710 6.556930 5.246489 4.373780 1.100184 5.851877 7.091487 3.653727 2.494670 3.110736 2.570306 7.433756 6.982161 5.831777 5.333326 5.177809 4.418820 1.814778 0.000000 0.3576178 0.2735003 0.1827378 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= 199 199 199 199 199 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 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= 8778 NPrTT= 40234 LenC2= 7562 LenP2D= 22303. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 5.03D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 194 198 198 198 198 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -2461.35000687530 -2461.35948949525 -0.009482619948 -2461.57997605161 -0.220486556365 -2461.57696392371 0.003012127904 -2461.62159236336 -0.044628439653 -2461.63261780620 -0.011025442843 -2461.63296066753 -0.000342861332 -2461.63299558785 -0.000034920313 -2461.63299975686 -0.000004169014 -2461.63285581765 0.000143939214 -2461.63285680217 -0.000000984525 -2461.63285688824 -0.000000086070 -2461.63285718497 -0.000000296727 -2461.63285719377 -0.000000008795 -2461.63285719501 -0.000000001245 -2461.63285719528 -0.000000000273 -2461.63285719523 0.000000000054 -2461.63285719526 -0.000000000029 -2461.63285720 18 2.454907559959e+03 -9.080267357224e+03 2.539380760311e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953170. IVT= 150894 IEndB= 150894 NGot= 939524096 MDV= 703135487 LenX= 703135487 LenY= 703091782 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.77285713e+00 7.10107596e-01 -3.47734566e-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 16 16 15 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.033025585 -0.009905908 0.016463103 -0.012133767 0.029544421 -0.022045193 0.000675054 -0.019625206 -0.056502988 0.008635344 -0.053362807 0.055820445 -0.035778791 0.009944217 -0.019274264 -0.005675284 0.028242370 0.007088956 -0.007300846 0.016991463 0.008877161 0.013449126 0.014914047 0.000618287 -0.002079513 -0.002022137 -0.000900876 -0.001846409 -0.006992860 -0.016367114 0.022186338 -0.003971003 -0.000166131 0.015553542 0.024068553 0.011061962 0.023175331 -0.002184122 -0.012518896 0.015024407 -0.013520955 0.025123251 -0.000905103 -0.004216546 0.002914389 -0.001788362 -0.002457999 0.002437747 0.002791250 -0.001527684 -0.006699705 0.006871657 -0.004159729 -0.004236327 -0.002642729 0.000062798 0.008120256 0.006293974 0.000835144 0.005254882 -0.004109401 0.000541466 0.001960148 -0.003976337 0.002453906 0.000366773 0.000028707 -0.001947382 -0.001458392 0.007117645 -0.005107455 -0.001106957 -0.001390915 0.006185581 -0.001379362 0.000556733 0.004232987 0.003069450 -0.008964936 -0.005077931 -0.004158797 -0.000741128 -0.001937228 -0.002361808 0.056502988 0.015510069 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2461.67456991413 -2461.67458812477 -0.000018210633 -2461.67458589611 0.000002228654 -2461.67458855438 -0.000002658269 -2461.67458858977 -0.000000035392 -2461.67458860094 -0.000000011163 -2461.67458860184 -0.000000000906 -2461.67458860192 -0.000000000079 -2461.67458860191 0.000000000009 -2461.67458860190 0.000000000016 -2461.67458860 10 2.453791304969e+03 -8.962601447098e+03 2.481257737602e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953170. IVT= 150894 IEndB= 150894 NGot= 939524096 MDV= 703135487 LenX= 703135487 LenY= 703091782 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= 21736 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.692136 -100.692133 -88.104457 -88.073492 -76.497151 -18.806373 -14.055552 -9.975026 -9.963530 -9.963449 -9.962975 -9.960847 -9.954299 -9.931214 -9.170756 -9.170744 -7.704736 -7.674046 -6.996521 -6.996430 -6.983009 -6.982950 -6.982693 -6.982627 -6.468319 -5.727579 -5.724497 -5.713633 -5.700499 -5.686943 -5.686198 -4.685064 -4.684266 -4.683548 -0.957113 -0.880830 -0.780636 -0.772265 -0.755122 -0.722286 -0.699969 -0.670935 -0.646734 -0.611521 -0.592158 -0.583282 -0.553117 -0.514457 -0.487627 -0.465335 -0.447786 -0.440143 -0.429304 -0.420209 -0.414705 -0.403574 -0.401168 -0.380795 -0.369307 -0.367447 -0.363853 -0.354048 -0.345961 -0.341959 -0.336912 -0.312900 -0.304909 -0.265356 -0.260796 -0.258062 -0.256945 -0.256200 -0.237279 -0.230734 -0.224238 -0.212603 -0.108267 -0.050959 -0.041466 -0.026384 -0.024141 -0.009152 0.008771 0.065585 0.071948 0.078001 0.089865 0.090245 0.097060 0.098668 0.102926 0.124134 0.127825 0.136513 0.138985 0.148770 0.166572 0.173518 0.176035 0.184989 0.190440 0.196860 0.201741 0.209857 0.224568 0.250574 0.251711 0.257877 0.264571 0.272677 0.281867 0.286988 0.292058 0.308104 0.316609 0.321193 0.340929 0.350964 0.366355 0.380982 0.383403 0.386858 0.408993 0.411718 0.433553 0.464548 0.486978 0.495899 0.499486 0.526596 0.564332 0.580957 0.585773 0.597310 0.611857 0.617299 0.627815 0.654444 0.666555 0.691333 0.708096 0.716928 0.726267 0.732694 0.762388 0.787258 0.831046 0.834534 0.859543 0.870586 0.882328 0.897692 0.905362 0.923203 0.937488 0.940167 0.969439 0.998907 1.028429 1.043943 1.068576 1.076126 1.087389 1.097689 1.116886 1.128874 1.144457 1.174520 1.198224 1.223590 1.288077 1.350971 1.400228 1.587805 4.616378 4.641747 4.773577 5.105292 5.131692 5.135301 5.147027 5.187806 5.222729 5.900237 5.900568 5.902040 5.904777 5.916542 5.920063 6.251566 7.285415 7.356655 8.636325 8.668764 22.437183 22.444326 22.481230 22.545072 22.573175 22.611394 22.615343 31.436704 41.455438 166.620316 191.476200 191.586403 217.506556 217.544208 137.017155 137.017161 121.096210 121.096299 106.132631 29.118028 22.048810 15.959821 15.958685 15.958055 15.958656 15.957618 15.958092 15.957649 21.398383 21.398384 18.393601 18.392981 20.479794 20.479901 20.497359 20.497436 20.497798 20.497890 15.606757 17.454773 17.459597 17.474394 17.448449 17.469165 17.470431 14.671132 14.671552 14.676567 2.508442 1.872664 2.233888 2.467222 1.577426 2.044597 2.132580 2.087341 2.255279 1.909174 1.774141 1.831141 1.522582 1.658689 1.266326 1.355140 1.187223 1.461558 1.169197 1.245038 1.204308 1.485737 1.746268 1.295929 1.484586 1.776096 1.696329 1.593375 1.629557 1.274515 1.472247 1.691280 1.971720 2.276935 2.341905 2.187828 2.288669 2.298908 1.888635 1.794332 1.851874 1.913764 2.864714 2.284339 2.560677 2.520727 2.424480 2.209870 2.211364 1.885706 1.086073 1.208318 1.114240 1.356410 1.275410 1.568067 1.278131 1.302088 1.397044 1.371767 1.296434 1.316539 1.350877 1.148962 1.513018 1.453868 1.442556 1.326834 1.401259 1.379343 1.536529 1.329288 1.354255 1.188482 1.285849 1.459824 1.619214 1.678119 1.259788 1.582823 1.920485 1.882964 1.526974 2.466660 1.582294 2.431598 2.424534 2.497759 2.290645 2.418400 2.095728 2.709280 2.496565 2.604584 2.532272 2.450236 2.675305 2.824537 2.765751 2.697544 2.725505 2.732844 2.833300 2.959612 2.775154 3.040927 3.141470 3.133367 2.995478 3.100815 2.737651 2.838946 2.740684 2.958585 3.018321 2.964035 2.936612 2.881819 3.079826 2.973036 3.078460 3.047660 3.253305 3.000444 3.103434 2.901493 2.671105 2.760292 2.644574 2.724449 2.834299 2.680583 2.758218 2.777879 2.828648 3.020205 2.960191 3.553729 2.883412 5.006470 11.911239 11.511628 11.505269 13.817977 13.850047 13.861162 13.844995 13.830592 13.714124 16.532927 16.520839 16.524923 16.530088 16.569439 16.562691 25.385314 29.526278 29.689876 34.749062 34.767166 57.410604 57.410248 57.407705 57.396320 57.376891 57.384218 57.376361 80.071803 105.849895 431.456897 494.985381 495.141253 561.685534 561.726933 2.453791304969D+03 PT2024.400S Sun Feb 4 01:31:01 2018 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 S S P O N C C C C C C C H H H H H H H H H H H H H H -0.023383 -0.016737 0.155802 -0.159618 0.353848 -0.428287 -0.394452 -0.336878 -0.338075 -0.333966 -0.706695 -0.288506 -0.584187 -0.609415 0.244787 0.221586 0.276151 0.251905 0.263644 0.250856 0.288405 0.285696 0.234298 0.239620 0.292064 0.271407 0.326178 0.263951 0.00000 -18.80637 -14.05555 -9.97503 -9.96353 -9.96345 -9.96297 -9.96085 -9.95430 -9.93121 -9.17076 -9.17074 -7.70474 -7.67405 -6.99652 -6.99643 -6.98301 -6.98295 -6.98269 -6.98263 -6.46832 -5.72758 -5.72450 -5.71363 -5.70050 -5.68694 -5.68620 -4.68506 -4.68427 -4.68355 -0.95711 -0.88083 -0.78064 -0.77227 -0.75512 -0.72229 -0.69997 -0.67093 -0.64673 -0.61152 -0.59216 -0.58328 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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 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|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 0.74383 1.22404 0.97395 1.01241 1.08241 0.92761 1.78829 1.80005 1.79903 0.22882 0.22798 0.22800 0.73535 0.88384 0.87166 0.69023 0.93507 0.90068 0.74383 1.22404 0.97392 1.01245 1.08139 0.92824 1.80163 1.79387 1.79191 0.22787 0.22848 0.22856 0.90420 0.80498 0.78105 0.95347 0.82013 0.76157 0.74112 1.22723 0.97911 1.00777 1.08148 0.88101 1.79007 1.80967 1.79336 0.21252 0.20958 0.21277 0.58681 0.83764 0.61527 0.40272 0.93791 0.61305 0.74114 1.22722 0.97897 1.00893 1.08206 0.92744 1.80400 1.79712 1.79181 0.21096 0.21192 0.21300 0.75611 0.67107 0.60089 0.89499 0.71870 0.57243 0.74234 1.22716 0.95603 1.02565 0.99162 0.64060 1.82861 1.82833 1.83053 0.16656 0.16535 0.16433 0.53143 0.54418 0.57045 0.37803 0.35160 0.53983 1.13251 0.85930 0.94415 0.95205 1.00893 1.05136 1.31375 0.29837 0.38594 0.49722 1.15925 0.83121 0.80293 0.77713 0.91020 1.06226 1.08005 0.17069 0.35207 0.31155 1.17428 0.81430 0.72691 0.58772 0.90914 0.86677 0.89145 0.17746 0.07942 0.09591 1.17436 0.81425 0.73726 0.60499 0.82569 0.87990 0.91785 0.11449 0.09139 0.16419 1.17436 0.81422 0.73823 0.60677 0.97003 0.80562 0.84711 0.18631 0.02072 0.12529 1.17438 0.81423 0.71732 0.78271 0.78016 0.90043 0.94085 0.16081 0.14525 0.26596 1.17446 0.81420 0.74782 0.60958 0.66696 0.97764 0.92427 0.03749 0.21236 0.11157 1.17449 0.81410 0.73885 0.75358 0.77523 0.89687 0.90646 0.14384 0.15506 0.18649 1.17449 0.81409 0.73896 0.76226 0.97095 0.79352 0.81342 0.27921 0.08337 0.12855 0.50816 0.24666 0.50746 0.27747 0.50652 0.21150 0.51126 0.24241 0.50787 0.22657 0.51122 0.24635 0.50914 0.20872 0.50637 0.21235 0.50960 0.26580 0.51447 0.24357 0.50820 0.20574 0.51081 0.22717 0.50681 0.18289 0.51146 0.22853 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 S S P O N C C C C C C C H H H H H H H H H H H H H H -0.053259 -0.061575 0.060903 -0.208757 0.517365 -0.443579 -0.457356 -0.323352 -0.324369 -0.288660 -0.682107 -0.276360 -0.544970 -0.558832 0.245181 0.215067 0.281976 0.246327 0.265556 0.242421 0.282147 0.281274 0.224598 0.241957 0.286062 0.262025 0.310305 0.260013 0.00000 1.59538700e+00 6.35047904e-01 -3.72574765e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.0551 1.6141 -0.9470 4.4661 -112.1413 -137.8513 -127.8681 1.2412 -1.9494 9.3685 13.8122 -11.8977 -1.9145 1.2412 -1.9494 9.3685 161.6652 100.1301 21.8798 51.0331 65.8885 -2.9774 16.9029 34.7031 17.2014 -11.9578 -3923.5081 -2846.2952 -1149.2378 -269.1037 27.1504 -138.5300 463.7890 35.3603 404.2946 -1226.3563 -834.4975 -663.8710 193.2408 5.1901 -36.9180 0 -2461.6745886 2.536E-9 2.456E-5 10.269044,-8.8456468,-1.4233972,0.9227896,-1.4493026,6.9652354 C01 [X(C7H14Cl2N1O1P1S2)] 1.595387 0.6350479 -0.3725748 @ -0.000035918 -0.000012685 0.000006493 -0.000002214 0.000021547 -0.000016382 -0.000001183 0.000047812 0.000014657 -0.000014891 0.000002036 0.000040326 -0.000039580 -0.000045854 -0.000056723 -0.000001813 0.000051606 0.000040497 0.000052412 -0.000008180 -0.000015301 -0.000033821 -0.000066209 0.000034524 -0.000042864 -0.000019473 -0.000025348 -0.000004487 0.000017182 0.000053448 0.000005272 0.000017030 -0.000012704 0.000011547 -0.000016324 -0.000047145 0.000061347 0.000024243 -0.000042215 0.000015553 -0.000055837 0.000039963 0.000009869 0.000008066 0.000000251 0.000005214 0.000027439 0.000005943 0.000008435 0.000003319 -0.000012835 0.000003856 0.000009770 0.000000508 -0.000000933 0.000002431 -0.000010235 0.000001536 -0.000002782 -0.000009427 -0.000000472 -0.000008404 -0.000002109 0.000005602 -0.000004334 -0.000012508 -0.000006103 -0.000003908 0.000005282 0.000009097 -0.000001554 0.000016695 -0.000008335 -0.000003894 -0.000012445 -0.000006009 0.000001256 0.000000648 0.000005791 0.000004177 0.000010973 0.000003094 0.000011523 0.000005171 280.09076099999993 AuxInfo=1/0/N:8,13,14,9,10,12,11,1,2,7,6,5,3,4/E:(2,3)(4,5)(8,9)/CRV:13.1,14.1/rA:28ClClS1S1PONCCCCCCCHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;;s7;s7;s3s8;s6s8;s1s9;s2s10;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000249124 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C7H14Cl2NOPS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 280.09076099999993 0 1 AuxInfo=1/0/N:8,13,14,9,10,12,11,1,2,7,6,5,3,4/E:(2,3)(4,5)(8,9)/CRV:13.1,14.1/rA:28ClClS1S1PONCCCCCCCHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;;s7;s7;s3s8;s6s8;s1s9;s2s10;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1151.inp" -scrdir="/scratch/" chk=000249124-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 000249124 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 32 32 31 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 31.9720718 30.9737634 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 1 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000278 0.000085 0.034683 0.012163 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.345084e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1565.8778630112 208 452 208 76 76 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 0 280.09076099999993 AuxInfo=1/0/N:8,13,14,9,10,12,11,1,2,7,6,5,3,4/E:(2,3)(4,5)(8,9)/CRV:13.1,14.1/rA:28ClClS1S1PONCCCCCCCHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;;s7;s7;s3s8;s6s8;s1s9;s2s10;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.057817 0.000000 6.407414 5.838550 0.000000 5.277363 7.120541 3.738436 0.000000 5.256767 5.263954 2.312412 2.064978 0.000000 6.656579 4.697132 3.103711 3.260409 1.763056 0.000000 4.143233 4.145700 3.224898 3.237945 1.727788 2.671613 0.000000 8.541918 6.261157 2.893210 4.505696 3.342455 2.522475 4.669341 0.000000 2.795170 4.937139 4.407460 3.472420 2.791953 3.926221 1.480481 6.025050 0.000000 4.943590 2.791316 3.563828 4.620635 2.785871 3.058325 1.482877 4.847509 2.553695 0.000000 7.970545 6.836731 1.916077 4.039663 3.089144 3.138519 4.527906 1.538512 5.767104 4.920829 0.000000 7.943547 5.867354 3.452354 3.740019 2.759799 1.490707 4.067784 1.539513 5.297629 4.447631 2.580952 0.000000 1.888101 5.830385 4.546713 4.048282 3.567512 5.027320 2.481798 6.749524 1.537652 3.352010 6.165110 6.291409 0.000000 5.788954 1.890986 4.743920 5.316999 3.607828 3.192977 2.484256 5.246566 3.317010 1.537963 5.726154 4.566072 4.474595 0.000000 8.722121 5.594797 3.028331 5.245002 3.724917 2.760849 4.717631 1.105039 6.166389 4.550304 2.179220 2.179203 6.887817 4.878353 0.000000 9.572395 7.191536 3.854747 5.224213 4.340764 3.446695 5.742592 1.109930 7.066446 5.938097 2.159999 2.147504 7.801589 6.242430 1.784879 0.000000 3.009060 5.729348 4.806269 2.881792 2.857772 3.988939 2.127822 6.143345 1.104007 3.421654 5.906787 5.238375 2.175370 3.964885 6.457118 7.106013 0.000000 2.912847 4.471862 5.257822 4.444043 3.651748 4.447504 2.108535 6.705304 1.104775 2.637482 6.617199 5.900407 2.180368 3.008829 6.728526 7.753570 1.785390 0.000000 5.764301 2.989514 2.897487 4.842017 2.819486 2.917086 2.126001 4.159108 3.431497 1.104472 4.218132 4.082468 4.025656 2.175375 3.717314 5.243367 4.241483 3.693323 0.000000 4.505191 2.916800 4.163243 5.320724 3.634007 4.145825 2.118253 5.823493 2.668332 1.105535 5.742973 5.523510 3.074861 2.181714 5.478814 6.924136 3.717189 2.552339 1.783820 0.000000 8.732473 7.455591 2.423993 5.027235 4.094421 4.159007 5.415195 2.200898 6.661452 5.666631 1.102473 3.537180 6.907649 6.537451 2.561012 2.483670 6.877085 7.511680 4.837187 6.396909 0.000000 7.902152 7.580987 2.473820 3.483212 3.147261 3.446363 4.778250 2.203846 5.835665 5.459867 1.104265 2.802406 6.204680 6.273072 3.109572 2.576284 5.786138 6.773006 4.924164 6.284718 1.794912 0.000000 7.958015 6.767199 3.843292 3.207378 2.907343 2.124555 4.424122 2.199018 5.454785 5.105741 2.825602 1.109131 6.412898 5.294443 3.108865 2.526576 5.184567 6.154074 4.868251 6.154736 3.815674 2.594849 0.000000 8.662600 5.821490 4.430186 4.625909 3.651767 2.050735 4.715919 2.193573 5.930930 4.903049 3.533635 1.101851 7.066690 4.681298 2.525762 2.480392 5.866098 6.380433 4.576620 6.003902 4.372761 3.818539 1.801664 0.000000 2.434595 6.585167 4.156119 3.524132 3.383887 5.050470 2.838409 6.488049 2.198806 3.913894 5.702410 6.136171 1.099830 5.150232 6.755862 7.486595 2.492256 3.102684 4.379161 3.809474 6.401231 5.607500 6.129540 7.025353 0.000000 2.431596 5.449024 4.523312 4.864047 3.998394 5.345355 2.749807 6.909876 2.208159 3.144327 6.311186 6.629436 1.100415 4.396637 6.889753 7.994669 3.109581 2.576499 3.711428 2.565568 6.940218 6.516199 6.904957 7.387065 1.813474 0.000000 6.515706 2.443591 4.646093 5.100011 3.421680 2.498271 2.818040 4.545996 3.844812 2.192895 5.265230 3.735574 5.121485 1.097929 4.214064 5.458697 4.272947 3.716389 2.494368 3.100065 6.118694 5.801555 4.509843 3.691763 5.644886 5.176623 0.000000 5.376394 2.431807 5.540758 5.485533 4.079337 3.827754 2.769731 6.110163 3.108064 2.209711 6.556930 5.246489 4.373781 1.100184 5.851877 7.091487 3.653727 2.494671 3.110737 2.570307 7.433756 6.982162 5.831776 5.333326 5.177810 4.418821 1.814778 0.000000 C7H14Cl2NOPS2 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 0 280.09076099999993 AuxInfo=1/0/N:8,13,14,9,10,12,11,1,2,7,6,5,3,4/E:(2,3)(4,5)(8,9)/CRV:13.1,14.1/rA:28ClClS1S1PONCCCCCCCHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;;s7;s7;s3s8;s6s8;s1s9;s2s10;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3576178 0.2735003 0.1827378 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= 8778 NPrTT= 40234 LenC2= 7562 LenP2D= 22303. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 5.03D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 196 196 196 196 197 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -2461.37749955961 -2461.46143050466 -0.083930945057 -2461.50083945642 -0.039408951758 -2461.02990105106 0.470938405364 -2461.62555969186 -0.595658640799 -2461.65878154319 -0.033221851333 -2461.67417451653 -0.015392973341 -2461.67431457159 -0.000140055057 -2461.67444305132 -0.000128479732 -2461.67445027375 -0.000007222428 -2461.67457433327 -0.000124059521 -2461.67457481405 -0.000000480786 -2461.67457463273 0.000000181326 -2461.67457502083 -0.000000388098 -2461.67457507254 -0.000000051716 -2461.67457507504 -0.000000002497 -2461.67457507525 -0.000000000208 -2461.67457507526 -0.000000000014 -2461.67457507525 0.000000000008 -2461.67457508 19 2.453791245754e+03 -8.962600684432e+03 2.481257000591e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953510. IVT= 151234 IEndB= 151234 NGot= 939524096 MDV= 703135147 LenX= 703135147 LenY= 703091442 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= 21736 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= 939523604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240810737. 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= 21736 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= 1.15D-14 1.15D-09 XBig12= 3.05D+02 6.53D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.15D-14 1.15D-09 XBig12= 1.39D+02 2.13D+00. 84 vectors produced by pass 2 Test12= 1.15D-14 1.15D-09 XBig12= 8.23D-01 1.15D-01. 84 vectors produced by pass 3 Test12= 1.15D-14 1.15D-09 XBig12= 5.38D-04 2.77D-03. 61 vectors produced by pass 4 Test12= 1.15D-14 1.15D-09 XBig12= 7.56D-08 2.54D-05. 8 vectors produced by pass 5 Test12= 1.15D-14 1.15D-09 XBig12= 4.82D-12 3.02D-07. 3 vectors produced by pass 6 Test12= 1.15D-14 1.15D-09 XBig12= 9.41D-16 3.79D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 408 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 196.005 -2.990 172.940 -11.252 16.457 134.011 309.244 -18.550 338.696 -38.903 69.394 297.329 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1560.700S Sun Feb 4 01:37:50 2018 -100.69213 -100.69213 -88.10447 -88.07350 -76.49716 -18.80640 -14.05558 -9.97503 -9.96353 -9.96346 -9.96298 -9.96085 -9.95429 -9.93121 -9.17075 -9.17074 -7.70475 -7.67406 -6.99652 -6.99643 -6.98301 -6.98295 -6.98269 -6.98263 -6.46833 -5.72759 -5.72451 -5.71365 -5.70051 -5.68695 -5.68621 -4.68507 -4.68428 -4.68356 -0.95712 -0.88084 -0.78064 -0.77227 -0.75512 -0.72229 -0.69997 -0.67094 -0.64674 -0.61153 -0.59216 -0.58328 -0.55312 -0.51446 -0.48763 -0.46534 -0.44779 -0.44015 -0.42931 -0.42021 -0.41471 -0.40358 -0.40117 -0.38080 -0.36931 -0.36745 -0.36386 -0.35405 -0.34596 -0.34196 -0.33691 -0.31290 -0.30491 -0.26536 -0.26079 -0.25808 -0.25694 -0.25620 -0.23729 -0.23074 -0.22426 -0.21262 -0.10827 -0.05095 -0.04147 -0.02639 -0.02414 -0.00916 0.00878 0.06558 0.07195 0.07799 0.08986 0.09024 0.09705 0.09866 0.10293 0.12412 0.12782 0.13651 0.13898 0.14876 0.16657 0.17350 0.17603 0.18499 0.19044 0.19685 0.20172 0.20985 0.22455 0.25056 0.25170 0.25786 0.26456 0.27268 0.28187 0.28697 0.29205 0.30808 0.31660 0.32115 0.34092 0.35096 0.36636 0.38098 0.38340 0.38685 0.40902 0.41172 0.43357 0.46456 0.48700 0.49594 0.49956 0.52657 0.56435 0.58095 0.58578 0.59730 0.61183 0.61729 0.62784 0.65444 0.66654 0.69133 0.70810 0.71690 0.72626 0.73268 0.76236 0.78725 0.83106 0.83452 0.85953 0.87058 0.88231 0.89771 0.90536 0.92320 0.93748 0.94016 0.96943 0.99892 1.02841 1.04392 1.06857 1.07612 1.08739 1.09769 1.11688 1.12887 1.14446 1.17452 1.19823 1.22358 1.28807 1.35095 1.40021 1.58780 4.61637 4.64173 4.77359 5.10527 5.13166 5.13529 5.14699 5.18780 5.22273 5.90023 5.90057 5.90204 5.90477 5.91654 5.92006 6.25158 7.28541 7.35664 8.63632 8.66876 22.43718 22.44432 22.48123 22.54507 22.57317 22.61139 22.61534 31.43668 41.45542 166.62031 191.47619 191.58639 217.50656 217.54421 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 S S P O N C C C C C C C H H H H H H H H H H H H H H -0.053247 -0.061591 0.060633 -0.208801 0.517875 -0.443553 -0.457436 -0.323408 -0.324481 -0.288603 -0.681895 -0.276624 -0.545035 -0.558801 0.245204 0.215055 0.281981 0.246362 0.265563 0.242374 0.282128 0.281225 0.224654 0.242003 0.286067 0.262034 0.310293 0.260025 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 Cl Cl S S P O N C C C C C C C -0.053247 -0.061591 0.060633 -0.208801 0.517875 -0.443553 -0.457436 0.136851 0.203862 0.219334 -0.118542 0.190033 0.003066 0.011517 0.00000 -1.73826781e+00 2.31740213e-01 1.08434674e-01 1.96005025e+02 -2.98962414e+00 1.72940304e+02 -1.12520676e+01 1.64568652e+01 1.34011373e+02 -7.2435 -0.0015 -0.0013 0.0014 2.8009 7.2655 22.8281 34.3263 44.7461 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 22.4848 34.2157 44.5041 57.0739 77.9717 93.2164 106.4623 118.3986 152.0561 161.3245 187.7429 201.0741 209.9737 225.2326 247.3692 279.3931 313.8945 325.9690 328.8315 370.7079 429.4093 466.5005 496.1808 540.0938 591.6244 649.2677 666.9748 694.5670 729.0471 775.9941 782.5849 816.2607 853.0613 895.6957 956.1807 971.7054 998.5216 1038.3179 1047.4271 1048.5440 1063.6783 1076.1453 1114.4154 1170.3305 1201.4829 1204.2157 1232.6833 1256.4941 1257.0831 1260.1356 1289.9064 1291.1624 1329.6182 1351.7924 1352.8431 1360.3808 1362.1816 1436.5587 1438.1964 1448.9604 1455.9154 1462.8348 1464.2875 1469.1610 2979.9047 2987.4968 3007.6545 3017.2446 3022.6976 3058.9842 3060.9742 3065.5215 3074.0128 3081.6779 3091.4207 3101.6207 3146.8378 3161.4776 10.0723 18.5319 6.7226 8.7115 4.9660 2.3986 2.3818 4.4768 6.0602 4.5262 6.2430 6.1008 4.4528 7.3084 4.6240 4.2652 6.0475 4.4264 2.5105 5.4354 4.0693 6.4431 2.0824 10.4600 5.3718 10.7925 8.6247 5.4896 4.6343 1.1666 1.1680 2.6483 1.5641 2.6234 2.6541 2.7728 1.4649 2.0374 2.0085 2.7707 2.1239 2.1000 1.6721 1.2421 1.3243 2.0110 1.5855 1.1634 1.1521 1.1552 1.1628 1.1793 1.2178 1.2614 1.3492 1.2628 1.2499 1.0843 1.0877 1.0806 1.0900 1.0857 1.0859 1.0743 1.0636 1.0664 1.0600 1.0604 1.0604 1.0566 1.0955 1.0633 1.0989 1.1045 1.1009 1.1063 1.1123 1.1113 0.0030 0.0128 0.0078 0.0167 0.0178 0.0123 0.0159 0.0370 0.0826 0.0694 0.1296 0.1453 0.1157 0.2184 0.1667 0.1962 0.3511 0.2771 0.1599 0.4401 0.4421 0.8261 0.3021 1.7977 1.1078 2.6805 2.2606 1.5604 1.4513 0.4139 0.4215 1.0396 0.6706 1.2400 1.4297 1.5425 0.8605 1.2941 1.2983 1.7948 1.4158 1.4329 1.2235 1.0023 1.1264 1.7182 1.4194 1.0822 1.0727 1.0808 1.1400 1.1583 1.2685 1.3581 1.4548 1.3769 1.3664 1.3184 1.3256 1.3367 1.3612 1.3688 1.3718 1.3662 5.5645 5.6075 5.6493 5.6878 5.7084 5.8253 6.0477 5.8872 6.1181 6.1802 6.1987 6.2707 6.4899 6.5444 0.2215 0.6669 0.2595 0.3194 5.3690 1.7654 2.3235 3.0664 1.3334 2.4321 2.9535 0.5611 1.4643 4.2541 5.3579 16.3980 10.9537 1.6602 7.2167 14.2352 30.7990 9.7499 17.2183 80.5559 11.1851 57.9446 14.0839 132.0625 110.7151 12.9100 15.1583 17.4818 18.5379 31.6391 177.6176 53.2362 1.3893 9.1084 0.4796 2.8121 32.7315 4.1788 53.9003 0.8777 13.5011 45.1163 12.3725 21.4172 1.9568 3.9715 10.0980 15.7636 7.2509 1.5315 5.0601 6.4088 0.9335 16.9072 12.1194 16.4083 4.0542 16.3806 33.1663 6.3687 16.2278 45.7021 12.9766 12.4947 15.7619 12.4291 17.2663 12.8513 6.8873 1.1596 14.6730 6.8342 7.7257 5.8411 17 17 16 16 15 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.06 -0.02 0.23 0.05 0.03 -0.15 0.13 -0.19 0.00 -0.05 0.11 -0.24 -0.01 0.02 -0.06 -0.07 0.09 0.13 -0.01 0.03 -0.07 0.01 -0.06 0.22 0.00 0.00 0.02 -0.03 0.04 -0.09 0.09 -0.15 0.08 -0.07 0.09 0.18 -0.09 0.02 0.09 0.04 0.02 -0.11 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