Gaussian 09 GINC-KIMIK2063 CBGUSER 000291711 EM64L-G09RevD.01 10-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 236.2055999999999 0 1 AuxInfo=1/0/N:17,15,16,12,11,13,14,10,9,8,7,6,5,4,2,3,1/E:(2,3)(6,7)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:29SO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s1;;s1;s5s6;s4;s6;s7;s9;s10s11;s8;s8;s13;s14;s15s16;s4;s9;s10;s11;s13;s14;s12;s15;s16;s5;s5;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28528.inp" -scrdir="/scratch/" chk=000291711.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 000291711 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 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 4 4 5 5 5 6 6 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 2 3 4 6 8 18 7 27 28 7 9 10 13 14 11 19 12 20 12 21 24 15 22 16 23 17 25 17 26 29 1.4652 1.4436 1.7256 1.6978 1.4185 1.0284 1.3826 1.007 1.0314 1.4135 1.4139 1.4321 1.4084 1.4136 1.3817 1.0977 1.3785 1.0863 1.414 1.0866 1.0924 1.3952 1.0936 1.3938 1.0858 1.3983 1.0904 1.399 1.0899 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 8 7 7 27 1 1 7 5 5 6 4 4 13 6 6 11 7 7 12 9 9 12 10 10 11 8 8 15 8 8 16 13 13 17 14 14 17 15 15 16 1 1 1 1 1 1 4 4 4 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 3 4 6 4 6 6 8 18 18 27 28 28 7 9 9 6 10 10 13 14 14 11 19 19 12 20 20 12 21 21 11 24 24 15 22 22 16 23 23 17 25 25 17 26 26 16 29 29 119.9532 101.5818 109.5231 108.9061 110.5801 104.944 126.3544 118.306 115.2922 119.8036 121.3378 115.3185 123.4228 117.9718 118.6048 121.8133 118.4669 119.6868 121.6167 118.3633 120.0183 121.575 118.9058 119.5181 119.85 119.5957 120.5539 119.5059 120.7941 119.6999 120.7677 120.1377 119.0941 119.3326 121.1804 119.412 119.5056 120.5065 119.9874 120.9326 119.2769 119.7884 120.6823 119.5203 119.7973 119.5133 120.2647 120.2198 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 2 2 3 3 6 6 2 2 3 3 4 4 1 1 18 18 27 27 28 28 1 1 9 9 1 1 7 7 5 5 6 6 4 4 14 14 4 4 13 13 6 6 19 19 7 7 20 20 9 9 21 21 8 8 22 22 8 8 23 23 13 13 25 25 14 14 26 26 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 8 18 8 18 8 18 7 9 7 9 7 9 13 14 13 14 6 10 6 10 5 10 5 10 11 19 11 19 12 20 12 20 15 22 15 22 16 23 16 23 12 21 12 21 11 24 11 24 10 24 10 24 17 25 17 25 17 26 17 26 16 29 16 29 15 29 15 29 -168.2961 9.0737 -40.7842 136.5855 77.6389 -104.9913 -16.1714 164.1157 -150.5178 29.7692 92.1959 -87.5171 15.8003 -163.7188 -161.6385 18.8424 172.028 -10.0679 14.2402 -167.8557 -0.7398 -178.619 178.9714 1.0923 178.8796 -1.5057 -0.8475 178.7672 -178.4613 1.3187 -0.5114 179.2686 -178.207 4.9619 1.3043 -175.5269 178.4243 -1.3309 -1.1027 179.142 0.0009 -179.9796 -179.6115 0.408 -0.3507 179.9075 179.8715 0.1298 0.6105 -179.6451 -179.4087 0.3357 -0.4464 -179.9144 176.4414 -3.0265 0.0346 -179.8803 179.7911 -0.1237 -0.6135 179.9183 178.8518 -0.6164 0.8205 -179.711 -179.2648 0.2036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 174 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 29 29 29 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= 8515 NPrTT= 43170 LenC2= 7781 LenP2D= 25362. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 6.05D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00212 0.00539 0.00713 0.01545 0.01682 0.01788 0.01875 0.01912 0.01959 0.01987 0.02009 0.02042 0.02061 0.02082 0.02106 0.02129 0.02132 0.02142 0.02151 0.02174 0.02230 0.02347 0.02678 0.04499 0.08872 0.10326 0.11074 0.13276 0.14807 0.15412 0.15800 0.15967 0.15983 0.16000 0.16002 0.16005 0.16009 0.16016 0.16019 0.16325 0.17921 0.20721 0.20819 0.21861 0.22051 0.22350 0.22639 0.23737 0.23921 0.25028 0.25495 0.30731 0.33952 0.34448 0.34481 0.34561 0.34777 0.34856 0.35219 0.35240 0.35293 0.35497 0.39168 0.41009 0.41543 0.42006 0.42489 0.42901 0.43496 0.44677 0.45281 0.45985 0.46379 0.46548 0.46990 0.47189 0.49124 0.49474 0.55020 0.60598 0.93858 RFO step: Lambda=-1.77312535D-07. 1 2 3 0.00285092 0.00000414 0.00000000 0.00000179 0.00000098 0.00000098 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 3.09926 3.06091 3.71684 3.55037 2.68742 1.96184 2.61868 1.92218 1.94681 2.70142 2.66078 2.70547 2.69179 2.69243 2.66167 2.06978 2.65528 2.07215 2.68146 2.06632 2.07074 2.66215 2.06667 2.66511 2.07414 2.67768 2.07008 2.67466 2.07031 2.06996 2.12864 1.78593 1.89846 1.84308 1.89324 1.90221 2.01564 1.79252 1.99256 2.07985 2.07050 2.08826 2.09310 2.02864 2.16034 2.14334 2.12276 2.01708 2.06563 2.12723 2.08967 2.07789 2.08109 2.12412 2.11604 2.06865 2.09842 2.07580 2.09840 2.10899 2.11901 2.07633 2.08776 2.08875 2.07506 2.11931 2.09456 2.08922 2.09932 2.10425 2.08535 2.09342 2.09734 2.08957 2.09615 2.09097 2.09694 2.09527 3.01568 0.83551 -1.02339 3.07963 1.00749 -1.17268 -0.50069 2.68954 -2.85117 0.33906 1.43347 -1.65949 1.22864 -1.95221 -2.98205 0.12028 3.10178 -0.04210 0.27738 -2.86650 0.06887 -3.07057 -3.12521 0.01853 3.08030 -0.07546 -0.01058 3.11684 3.13535 0.00683 -0.00837 -3.13689 3.09780 -0.03125 -0.00540 -3.13446 -3.06508 0.06247 0.03673 -3.11891 -0.00799 3.13593 -3.13505 0.00887 -0.00932 -3.13733 3.11897 -0.00904 0.01780 -3.13746 -3.12614 0.00179 -0.02057 3.14101 3.10816 -0.01344 -0.04218 3.11649 3.11354 -0.01098 0.01533 -3.12297 3.13683 -0.00146 0.01627 -3.12861 3.14072 -0.00416 -0.00008 0.00014 -0.00007 0.00015 0.00010 0.00004 0.00005 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00003 -0.00002 0.00002 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00002 0.00003 0.00001 0.00001 -0.00005 0.00001 0.00004 -0.00005 0.00001 0.00001 -0.00003 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00002 0.00001 -0.00004 0.00002 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00003 0.00000 0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00024 -0.00024 0.00003 0.00002 0.00017 0.00000 0.00000 -0.00010 -0.00006 -0.00010 0.00000 0.00002 0.00000 0.00001 0.00004 -0.00002 -0.00003 -0.00001 -0.00001 0.00000 -0.00003 -0.00002 -0.00001 -0.00006 0.00000 -0.00001 -0.00002 -0.00002 0.00007 -0.00017 -0.00001 0.00021 0.00007 -0.00021 -0.00037 -0.00009 -0.00060 -0.00019 -0.00011 -0.00036 -0.00011 0.00013 -0.00002 -0.00017 0.00008 0.00009 0.00024 -0.00025 -0.00001 -0.00002 -0.00002 0.00005 -0.00006 0.00009 -0.00002 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00004 0.00018 -0.00014 0.00001 -0.00003 0.00002 0.00005 -0.00003 -0.00003 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00004 0.00200 0.00306 0.00209 0.00315 0.00217 0.00324 -0.00131 -0.00134 -0.00145 -0.00147 -0.00162 -0.00164 -0.00085 -0.00134 -0.00175 -0.00224 -0.00068 -0.00108 0.00169 0.00129 -0.00018 0.00020 -0.00015 0.00023 -0.00009 0.00016 -0.00012 0.00014 0.00019 0.00022 -0.00019 -0.00015 -0.00049 -0.00060 -0.00001 -0.00012 0.00055 0.00050 0.00006 0.00001 -0.00005 0.00009 -0.00031 -0.00017 0.00004 0.00005 0.00000 0.00001 0.00009 0.00008 -0.00005 -0.00007 -0.00006 0.00000 0.00005 0.00011 -0.00004 -0.00005 0.00002 0.00001 0.00009 0.00010 0.00003 0.00004 -0.00004 -0.00005 -0.00002 -0.00004 -0.00002 0.00021 -0.00023 0.00043 0.00018 0.00009 0.00005 0.00004 0.00005 -0.00002 -0.00006 -0.00004 -0.00005 -0.00002 0.00007 -0.00002 0.00005 -0.00001 -0.00003 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00002 -0.00002 -0.00005 0.00000 0.00001 -0.00018 0.00014 0.00011 0.00010 -0.00001 -0.00017 0.00016 0.00027 0.00001 -0.00004 -0.00001 -0.00022 -0.00015 0.00004 0.00011 -0.00004 0.00004 0.00000 0.00004 -0.00012 0.00008 -0.00012 0.00011 0.00000 -0.00006 0.00008 -0.00001 0.00004 -0.00003 -0.00001 0.00003 -0.00002 -0.00001 -0.00006 0.00011 -0.00004 -0.00002 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00003 0.00004 -0.00001 0.00003 0.00001 -0.00004 0.00130 0.00100 0.00122 0.00091 0.00118 0.00088 -0.00048 -0.00060 -0.00032 -0.00044 -0.00034 -0.00047 0.00009 0.00008 0.00059 0.00058 -0.00071 -0.00051 0.00024 0.00044 -0.00008 -0.00027 0.00005 -0.00014 0.00005 0.00008 -0.00007 -0.00004 -0.00016 -0.00020 0.00003 -0.00001 -0.00020 -0.00007 -0.00018 -0.00006 0.00001 0.00022 -0.00001 0.00021 0.00039 -0.00003 0.00035 -0.00006 0.00029 -0.00014 0.00033 -0.00010 -0.00050 -0.00006 -0.00008 0.00035 0.00030 -0.00008 0.00017 -0.00021 0.00008 0.00001 -0.00014 -0.00020 -0.00022 -0.00017 0.00016 0.00022 0.00003 -0.00002 0.00010 0.00004 -0.00005 0.00024 0.00001 0.00020 0.00021 0.00011 0.00023 0.00005 0.00004 -0.00012 -0.00012 -0.00014 -0.00005 0.00000 0.00007 -0.00001 0.00008 -0.00003 -0.00006 -0.00001 -0.00001 0.00001 -0.00004 0.00000 -0.00003 -0.00004 -0.00002 -0.00006 -0.00001 -0.00001 -0.00012 -0.00003 0.00010 0.00030 0.00006 -0.00038 -0.00022 0.00018 -0.00060 -0.00024 -0.00012 -0.00058 -0.00026 0.00018 0.00009 -0.00021 0.00011 0.00010 0.00028 -0.00037 0.00007 -0.00014 0.00009 0.00005 -0.00013 0.00016 -0.00004 0.00006 -0.00005 -0.00001 0.00002 -0.00003 0.00001 -0.00010 0.00029 -0.00018 -0.00001 0.00000 0.00002 0.00006 -0.00002 -0.00004 -0.00003 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00330 0.00406 0.00331 0.00406 0.00336 0.00411 -0.00179 -0.00194 -0.00177 -0.00191 -0.00196 -0.00211 -0.00076 -0.00126 -0.00116 -0.00166 -0.00139 -0.00159 0.00193 0.00173 -0.00025 -0.00007 -0.00009 0.00009 -0.00004 0.00024 -0.00019 0.00010 0.00003 0.00003 -0.00016 -0.00016 -0.00069 -0.00068 -0.00019 -0.00018 0.00056 0.00072 0.00006 0.00022 0.00034 0.00006 0.00004 -0.00023 0.00033 -0.00009 0.00033 -0.00009 -0.00041 0.00001 -0.00014 0.00028 0.00023 -0.00008 0.00022 -0.00010 0.00004 -0.00004 -0.00012 -0.00020 -0.00014 -0.00006 0.00018 0.00026 0.00000 -0.00007 0.00008 0.00001 3.09921 3.06115 3.71685 3.55057 2.68763 1.96196 2.61891 1.92223 1.94686 2.70130 2.66066 2.70534 2.69174 2.69243 2.66174 2.06977 2.65536 2.07212 2.68140 2.06631 2.07073 2.66216 2.06664 2.66511 2.07411 2.67764 2.07006 2.67460 2.07030 2.06995 2.12852 1.78590 1.89856 1.84338 1.89330 1.90183 2.01543 1.79270 1.99196 2.07961 2.07038 2.08768 2.09284 2.02882 2.16043 2.14313 2.12287 2.01718 2.06591 2.12686 2.08974 2.07775 2.08118 2.12417 2.11591 2.06882 2.09838 2.07585 2.09835 2.10898 2.11904 2.07630 2.08777 2.08865 2.07535 2.11912 2.09455 2.08921 2.09934 2.10431 2.08533 2.09338 2.09731 2.08959 2.09616 2.09099 2.09693 2.09526 3.01898 0.83957 -1.02008 3.08369 1.01084 -1.16857 -0.50248 2.68760 -2.85293 0.33715 1.43151 -1.66160 1.22787 -1.95348 -2.98322 0.11862 3.10039 -0.04369 0.27931 -2.86476 0.06862 -3.07064 -3.12531 0.01863 3.08026 -0.07522 -0.01076 3.11695 3.13538 0.00686 -0.00853 -3.13705 3.09711 -0.03193 -0.00559 -3.13463 -3.06452 0.06319 0.03679 -3.11869 -0.00766 3.13599 -3.13501 0.00864 -0.00899 -3.13743 3.11930 -0.00913 0.01739 -3.13745 -3.12627 0.00208 -0.02034 3.14093 3.10838 -0.01354 -0.04214 3.11645 3.11342 -0.01118 0.01519 -3.12304 3.13702 -0.00121 0.01627 -3.12869 3.14080 -0.00415 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000154 0.000025 0.009992 0.002852 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.408382e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 4 4 5 5 5 6 6 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 2 3 4 6 8 18 7 27 28 7 9 10 13 14 11 19 12 20 12 21 24 15 22 16 23 17 25 17 26 29 1.6401 1.6198 1.9669 1.8788 1.4221 1.0382 1.3857 1.0172 1.0302 1.4295 1.408 1.4317 1.4244 1.4248 1.4085 1.0953 1.4051 1.0965 1.419 1.0934 1.0958 1.4087 1.0936 1.4103 1.0976 1.417 1.0954 1.4154 1.0956 1.0954 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 3 3 4 1 1 8 7 7 27 1 1 7 5 5 6 4 4 13 6 6 11 7 7 12 9 9 12 10 10 11 8 8 15 8 8 16 13 13 17 14 14 17 15 15 16 1 1 1 1 1 1 4 4 4 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 3 4 6 4 6 6 8 18 18 27 28 28 7 9 9 6 10 10 13 14 14 11 19 19 12 20 20 12 21 21 11 24 24 15 22 22 16 23 23 17 25 25 17 26 26 16 29 29 121.9621 102.3261 108.7739 105.6007 108.4746 108.9887 115.4878 102.7036 114.1653 119.1666 118.6308 119.6487 119.9257 116.2326 123.7784 122.8046 121.625 115.5703 118.3518 121.881 119.7292 119.0543 119.2375 121.703 121.24 118.525 120.2307 118.9344 120.2295 120.836 121.4104 118.9652 119.6199 119.6765 118.8922 121.4273 120.0096 119.7035 120.2821 120.5644 119.4817 119.944 120.1687 119.7237 120.1003 119.804 120.1457 120.05 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 2 2 3 3 6 6 2 2 3 3 4 4 1 1 18 18 27 27 28 28 1 1 9 9 1 1 7 7 5 5 6 6 4 4 14 14 4 4 13 13 6 6 19 19 7 7 20 20 9 9 21 21 8 8 22 22 8 8 23 23 13 13 25 25 14 14 26 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 8 18 8 18 8 18 7 9 7 9 7 9 13 14 13 14 6 10 6 10 5 10 5 10 11 19 11 19 12 20 12 20 15 22 15 22 16 23 16 23 12 21 12 21 11 24 11 24 10 24 10 24 17 25 17 25 17 26 17 26 16 29 16 29 15 29 15 172.7855 47.8711 -58.636 176.4497 57.7247 -67.1897 -28.6875 154.0992 -163.3599 19.4267 82.1315 -95.0818 70.3958 -111.8535 -170.8591 6.8916 177.719 -2.4119 15.8927 -164.2381 3.9459 -175.9306 -179.0615 1.062 176.4884 -4.3236 -0.6059 178.5821 179.6422 0.3915 -0.4797 -179.7305 177.4911 -1.7906 -0.3094 -179.5911 -175.616 3.5793 2.1044 -178.7002 -0.4581 179.6754 -179.6252 0.5082 -0.534 -179.7561 178.7041 -0.5179 1.0199 -179.7631 -179.1144 0.1026 -1.1787 179.9668 178.0843 -0.7703 -2.4168 178.5615 178.3925 -0.6292 0.8781 -178.9332 179.7274 -0.0839 0.9322 -179.2564 179.9502 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.2055999999999 AuxInfo=1/0/N:17,15,16,12,11,13,14,10,9,8,7,6,5,4,2,3,1/E:(2,3)(6,7)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:29SO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s1;;s1;s5s6;s4;s6;s7;s9;s10s11;s8;s8;s13;s14;s15s16;s4;s9;s10;s11;s13;s14;s12;s15;s16;s5;s5;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.465230 0.000000 1.443590 2.518541 0.000000 1.725611 2.477878 2.583794 0.000000 3.087074 2.662115 4.391978 3.802222 0.000000 1.697758 2.586876 2.586382 2.714976 2.443386 0.000000 2.743023 2.994433 3.859697 3.585603 1.382600 1.413532 0.000000 2.809252 3.841901 3.164502 1.418508 4.986620 3.495598 4.514941 0.000000 2.670784 3.861245 2.946761 3.468661 3.712916 1.413851 2.431192 3.738305 0.000000 4.053596 4.420791 5.007550 4.787879 2.418697 2.460517 1.432110 5.489310 2.799801 0.000000 3.971063 5.014384 4.306487 4.669655 4.196716 2.440022 2.814844 4.843230 1.381667 2.427793 0.000000 4.514605 5.233040 5.172325 5.214954 3.677708 2.818524 2.432404 5.613156 2.415140 1.378544 1.414018 0.000000 3.205157 4.500722 2.950909 2.467892 5.768620 3.783944 5.041853 1.408419 3.567280 5.892446 4.666678 5.726941 0.000000 4.060538 4.887742 4.566138 2.432203 5.721489 4.583182 5.368766 1.413600 4.824739 6.219480 5.734185 6.366364 2.444167 0.000000 4.590006 5.888255 4.258127 3.730365 7.012258 4.993087 6.207368 2.419769 4.530256 6.886430 5.403419 6.534116 1.395155 2.799213 0.000000 5.217507 6.185996 5.490173 3.708270 6.975573 5.618451 6.474997 2.425211 5.566745 7.168060 6.341822 7.098536 2.804757 1.393788 2.416606 0.000000 5.441258 6.616162 5.375199 4.221861 7.546525 5.796135 6.843763 2.804031 5.446033 7.468840 6.196788 7.175418 2.430484 2.426940 1.398293 1.399047 0.000000 2.391272 2.569150 3.415994 1.028362 3.786807 3.362567 3.913504 2.077533 4.309516 5.149939 5.426316 5.773169 3.340662 2.573038 4.487134 3.956141 4.741636 0.000000 2.793329 4.173054 2.560100 3.481234 4.605223 2.168926 3.423243 3.465272 1.097686 3.897429 2.146719 3.411238 2.906397 4.651946 3.785894 5.235035 4.879164 4.453470 0.000000 4.923934 5.053970 5.970450 5.598590 2.641664 3.441172 2.183489 6.371420 3.886093 1.086297 3.415962 2.145446 6.888833 6.988793 7.877801 7.967246 8.373233 5.813240 4.983726 0.000000 4.821346 5.972763 4.925261 5.439103 5.283124 3.426924 3.901379 5.383981 2.151012 3.404776 1.086583 2.168548 4.971853 6.229710 5.473689 6.628885 6.287157 6.263162 2.478880 4.304537 0.000000 2.846443 4.204252 2.161785 2.733397 5.663142 3.499185 4.877495 2.185050 3.206305 5.762410 4.408258 5.562098 1.093589 3.442228 2.154279 3.896856 3.413876 3.710831 2.369009 6.804968 4.699577 0.000000 4.356828 4.897588 5.115913 2.657273 5.536735 4.874922 5.417677 2.176171 5.350384 6.292315 6.212748 6.632537 3.430698 1.085846 3.885043 2.152805 3.408815 2.371558 5.361586 6.930149 6.821149 4.346197 0.000000 5.606326 6.302580 6.225778 6.254872 4.562095 3.910777 3.427938 6.570880 3.398056 2.146114 2.166764 1.092372 6.641777 7.230591 7.326894 7.862451 7.906635 6.792186 4.303143 2.479238 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7.696264 6.357862 5.307784 8.577652 6.787688 7.827798 3.890044 6.318536 8.360374 6.954395 7.962049 3.412849 3.409722 2.159950 2.160153 1.086022 5.809438 5.707058 9.258262 6.912332 4.305500 4.303304 8.611802 2.487401 2.487307 9.448591 8.603747 0.000000 0.7004892 0.3096442 0.2693081 -9.98331 -9.95517 -9.93956 -9.92805 -9.92382 -9.92005 -9.91026 -9.90501 -9.90442 -9.90167 -9.89639 -9.89565 -7.94730 -5.96723 -5.96444 -5.96282 -1.10246 -0.97910 -0.86743 -0.86435 -0.79547 -0.77467 -0.74244 -0.68768 -0.68189 -0.67696 -0.63633 -0.58741 -0.57847 -0.55917 -0.54317 -0.51849 -0.49448 -0.48781 -0.47645 -0.46193 -0.44267 -0.43377 -0.42213 -0.40379 -0.40266 -0.39372 -0.38815 -0.37791 -0.36948 -0.35233 -0.34660 -0.33064 -0.32362 -0.30958 -0.29573 -0.29046 -0.28280 -0.27855 -0.27264 -0.26450 -0.25081 -0.22837 -0.19984 -0.18810 -0.07362 -0.04317 -0.03294 -0.02542 -0.00571 0.03671 0.04397 0.05786 0.07623 0.08468 0.09611 0.10502 0.11190 0.12049 0.12504 0.13467 0.13920 0.14377 0.14986 0.15802 0.16652 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 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|29 H 1S|2S 0.74089 1.22760 0.97485 1.00641 1.14726 0.39818 1.79860 1.80060 1.79978 0.20845 0.20794 0.20747 0.73417 0.75792 0.74920 0.39482 0.42332 0.25741 1.13249 0.85914 0.94859 1.02736 1.17795 1.12969 1.11543 0.42453 0.40027 0.39842 1.13252 0.85904 0.95799 1.02446 1.20305 1.20009 1.01276 0.41641 0.42884 0.28677 1.15915 0.83107 0.79877 0.85982 0.97809 1.16686 0.96876 0.25448 0.46653 0.31047 1.15906 0.83131 0.81611 0.77364 1.07160 1.03830 1.04311 0.35160 0.29204 0.31583 1.17405 0.81394 0.73500 0.52763 0.90076 0.88006 0.94517 0.13739 0.01862 0.10679 1.17443 0.81392 0.76953 0.33712 0.86084 0.88143 0.81732 -0.01505 -0.07694 0.00286 1.17441 0.81409 0.76910 0.28113 0.81091 0.80798 0.94943 -0.01958 0.07783 -0.20628 1.17438 0.81400 0.75799 0.51931 0.86940 0.88504 0.86265 0.15726 0.00261 0.12170 1.17430 0.81412 0.74883 0.51948 0.87597 0.87405 0.89833 0.19703 0.09008 0.18264 1.17432 0.81418 0.74959 0.51537 0.85846 0.89593 0.88853 0.09845 0.10994 0.17352 1.17442 0.81410 0.76078 0.51851 0.84789 0.90185 0.85917 0.11914 0.14825 0.04901 1.17430 0.81411 0.74970 0.52344 0.89044 0.84578 0.91422 0.15342 0.19493 0.09682 1.17431 0.81413 0.74924 0.52500 0.88865 0.83066 0.92503 0.15153 0.20726 0.15731 1.17439 0.81410 0.75646 0.52120 0.86838 0.80519 0.94442 0.05571 0.15395 0.13998 1.17440 0.81414 0.75785 0.50389 0.87384 0.80995 0.93482 0.10802 0.17937 0.04031 1.17436 0.81419 0.75296 0.51204 0.88884 0.82871 0.91341 0.17949 0.21524 -0.01504 0.47999 0.16709 0.51030 0.23934 0.51730 0.24860 0.51772 0.24011 0.50945 0.19730 0.51953 0.25205 0.51700 0.24889 0.51896 0.25095 0.51892 0.25282 0.50228 0.19575 0.46915 0.15268 0.52000 0.24724 -1.8050 -3.9929 2.5231 5.0564 -92.1295 -115.7648 -96.7664 2.9435 -5.8432 6.5372 9.4240 -14.2112 4.7872 2.9435 -5.8432 6.5372 -34.5947 -59.8182 -4.0425 -6.5776 -44.6496 29.8308 5.0230 -11.3187 -9.7432 -3.3022 -3551.3791 -1322.6627 -742.3062 -80.9979 -141.5720 77.6721 -81.1234 -8.9065 -64.1119 -787.3123 -655.1578 -339.9207 -34.3233 30.3248 -14.6713 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.2055999999999 AuxInfo=1/0/N:17,15,16,12,11,13,14,10,9,8,7,6,5,4,2,3,1/E:(2,3)(6,7)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:29SO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s1;;s1;s5s6;s4;s6;s7;s9;s10s11;s8;s8;s13;s14;s15s16;s4;s9;s10;s11;s13;s14;s12;s15;s16;s5;s5;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.640058 0.000000 1.619762 2.850597 0.000000 1.966867 2.817021 2.864569 0.000000 3.153268 2.802594 4.666583 3.918872 0.000000 1.878775 2.864075 2.842901 3.130995 2.471909 0.000000 2.872817 3.209940 4.145452 3.848161 1.385748 1.429529 0.000000 2.880679 4.107917 3.329254 1.422123 4.790235 3.541962 4.393443 0.000000 2.801946 4.087716 3.063061 3.916246 3.772589 1.408022 2.502848 3.868963 0.000000 4.174081 4.626663 5.251907 5.051599 2.459793 2.420737 1.431675 5.324798 2.832983 0.000000 4.127863 5.261135 4.459361 5.105594 4.272888 2.427469 2.887182 4.915311 1.408493 2.462929 0.000000 4.654573 5.462363 5.371544 5.562250 3.742411 2.778830 2.471970 5.536117 2.435407 1.405113 1.418969 0.000000 3.450049 4.838318 3.190537 2.444465 5.924463 4.252925 5.372353 1.424434 4.221524 6.254222 5.319676 6.225712 0.000000 3.916827 5.051841 4.578942 2.488518 4.995196 4.023339 4.563005 1.424773 4.266414 5.212736 4.972949 5.385892 2.464111 0.000000 4.732789 6.193492 4.366687 3.734945 7.000333 5.209348 6.305062 2.449612 4.882706 6.966269 5.740957 6.717853 1.408748 2.828494 0.000000 5.096196 6.371010 5.473965 3.767253 6.256173 5.050782 5.660320 2.455389 4.953701 6.084071 5.459783 5.987664 2.836916 1.410317 2.450452 0.000000 5.432955 6.859152 5.387591 4.255356 7.153202 5.564600 6.440740 2.834693 5.226171 6.902339 5.818017 6.620890 2.454075 2.449197 1.416968 1.415371 0.000000 2.417524 2.809686 3.678913 1.038163 3.377040 3.265439 3.582839 2.075815 4.272360 4.782262 5.314586 5.506006 3.343878 2.616024 4.516413 4.012536 4.787414 0.000000 2.869381 4.342663 2.538739 3.935957 4.636386 2.165331 3.477259 3.739994 1.095280 3.927671 2.192011 3.443389 3.715261 4.359623 4.313795 4.907541 4.882919 4.532467 0.000000 5.049059 5.253126 6.242921 5.820984 2.690682 3.419443 2.179783 6.161387 3.929432 1.096534 3.454062 2.174446 7.195695 5.923390 7.906389 6.803952 7.742836 5.393715 5.024104 0.000000 4.975586 6.215658 5.030272 5.896046 5.366260 3.423088 3.980583 5.518209 2.174918 3.453212 1.093448 2.190825 5.705035 5.537992 5.904744 5.783011 5.953804 6.205494 2.534640 4.356043 0.000000 3.275035 4.577073 2.620411 2.644799 6.141903 4.420126 5.648593 2.174950 4.430877 6.651917 5.671806 6.655287 1.093637 3.448074 2.187982 3.930196 3.452948 3.664319 3.777437 7.627992 6.060067 0.000000 4.100244 4.974703 5.089217 2.732423 4.449442 4.012897 4.199035 2.187339 4.489709 4.797057 5.064535 5.182318 3.457253 1.097589 3.925953 2.180556 3.445354 2.423683 4.828113 5.344515 5.756345 4.350778 0.000000 5.750069 6.526253 6.427856 6.596673 4.617503 3.874595 3.455115 6.484362 3.428635 2.160183 2.179730 1.095790 7.155029 6.190048 7.518273 6.648324 7.294191 6.503213 4.355123 2.487907 2.521077 7.638232 5.944068 0.000000 5.425065 6.901860 4.757142 4.610837 7.912774 5.972010 7.167389 3.440969 5.504950 7.815114 6.357383 7.459389 2.168757 3.923927 1.095437 3.443128 2.181136 5.473018 4.768284 8.798104 6.384111 2.518217 5.021364 8.236403 0.000000 5.977733 7.179831 6.475826 4.655518 6.711346 5.720567 6.133313 3.447091 5.611661 6.369490 5.896044 6.253316 3.932464 2.172883 3.444562 1.095562 2.181481 4.723039 5.692814 6.967377 6.177986 5.025684 2.507008 6.773795 4.350202 0.000000 4.167783 3.677739 5.678621 4.815519 1.017175 3.379272 2.080585 5.653636 4.580227 2.653254 4.851547 4.050188 6.850840 5.696063 7.880157 6.923403 7.922043 4.155699 5.519660 2.449369 5.928947 7.120675 5.010997 4.749389 8.824458 7.257065 0.000000 2.712020 1.919955 4.242617 3.554015 1.030210 2.685980 2.085605 4.662881 4.083515 3.367931 4.849063 4.545890 5.736533 5.113887 6.943721 6.455891 7.261653 3.054940 4.770921 3.693965 5.926933 5.803105 4.667221 5.492866 7.813965 7.028521 1.769953 0.000000 6.484058 7.939103 6.347102 5.350450 8.149988 6.514198 7.376557 3.930049 6.037069 7.711958 6.478852 7.302161 3.444853 3.441013 2.183253 2.180786 1.095376 5.866382 5.657595 8.534220 6.462952 4.358963 4.349715 7.868990 2.513860 2.513331 8.888932 8.309253 0.000000 0.5934240 0.3337896 0.2744925 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= 196 196 196 197 197 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8515 NPrTT= 43170 LenC2= 7779 LenP2D= 25281. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 6.77D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 197 197 197 197 198 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1120.66348696086 -1120.58433547204 0.079151488818 -1121.03498996737 -0.450654495323 -1121.08574704522 -0.050757077852 -1121.23266173096 -0.146914685745 -1121.24535515918 -0.012693428214 -1121.24773586230 -0.002380703128 -1121.24833490143 -0.000599039121 -1121.24835327103 -0.000018369607 -1121.24835563260 -0.000002361567 -1121.24824096874 0.000114663855 -1121.24824176125 -0.000000792504 -1121.24824157099 0.000000190254 -1121.24824186347 -0.000000292473 -1121.24824186746 -0.000000003992 -1121.24824186780 -0.000000000340 -1121.24824186791 -0.000000000113 -1121.24824186791 -0.000000000001 -1121.24824186787 0.000000000047 -1121.24824187 19 1.118414809863e+03 -5.313172168012e+03 1.732471863106e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 402653184 MDV= 192312985 LenX= 192312985 LenY= 192271740 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.10148986e-01 -1.57091492e+00 9.92680451e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.025628646 -0.085485111 0.062006802 -0.078072347 0.105815735 0.096823080 0.059436099 0.057943233 -0.164106174 0.040499937 -0.010392162 0.025826471 -0.001789173 0.012727156 0.005244057 -0.035819753 -0.063241650 -0.020290027 -0.010373451 0.005301979 0.022029353 -0.010599853 0.004012212 0.002448084 0.014872388 0.011253689 -0.007444760 0.003417687 0.010001736 0.003677951 -0.004720643 -0.011647887 -0.003898161 0.000378510 -0.012104879 -0.010090385 -0.003684128 0.003699212 -0.008969838 -0.004452292 0.002877318 0.000198323 0.003232256 -0.002852517 -0.008407846 0.007718814 -0.003808080 0.006902987 0.007953962 -0.005583003 -0.003486331 -0.009141325 0.002358846 -0.006214079 -0.001995301 0.000196620 0.000692918 -0.004292362 0.000325149 0.004683684 0.002107216 -0.001987188 -0.003828384 0.000564895 0.000360440 0.001956597 -0.002915343 0.000591377 0.006983034 -0.001778367 -0.001800670 0.000257340 0.000780150 0.000027048 -0.003689062 0.002244044 -0.001611054 0.003102281 -0.008007115 -0.007826137 0.004535427 0.003749846 -0.005865674 -0.005353075 0.005057004 -0.003285738 -0.001590267 0.164106174 0.030946009 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1121.32070567320 -1121.32077106917 -0.000065395967 -1121.32074247623 0.000028592939 -1121.32077202543 -0.000029549193 -1121.32071943167 0.000052593758 -1121.32071979806 -0.000000366394 -1121.32071964723 0.000000150832 -1121.32072021239 -0.000000565154 -1121.32072042104 -0.000000208656 -1121.32072042235 -0.000000001304 -1121.32072042389 -0.000000001542 -1121.32072042401 -0.000000000122 -1121.32072042403 -0.000000000024 -1121.32072042406 -0.000000000023 -1121.32072042 14 1.116670045613e+03 -5.236981990670e+03 1.695897227806e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 402653184 MDV= 192312985 LenX= 192312985 LenY= 192271740 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= 20503 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.299002 -18.774032 -18.772050 -14.038288 -14.023373 -9.987026 -9.958450 -9.956957 -9.932918 -9.929196 -9.925889 -9.922123 -9.919642 -9.918238 -9.917608 -9.916442 -9.913184 -7.890282 -5.910466 -5.908111 -5.907382 -0.978010 -0.889818 -0.864126 -0.850020 -0.788397 -0.772898 -0.717826 -0.687463 -0.686846 -0.671212 -0.631452 -0.578806 -0.564065 -0.563296 -0.545020 -0.501397 -0.489137 -0.482376 -0.468776 -0.447315 -0.444148 -0.426122 -0.414959 -0.410484 -0.405970 -0.397937 -0.390496 -0.384868 -0.366827 -0.348859 -0.342649 -0.333525 -0.330298 -0.315633 -0.295284 -0.277256 -0.264442 -0.258071 -0.250280 -0.249456 -0.242062 -0.236387 -0.207860 -0.197648 -0.114503 -0.077326 -0.048718 -0.046835 -0.038870 -0.018901 -0.003003 0.008912 0.054276 0.067321 0.086330 0.089946 0.099408 0.106113 0.119478 0.123212 0.130023 0.132551 0.141950 0.152117 0.157403 0.163722 0.186385 0.194726 0.200577 0.210026 0.216320 0.224662 0.236866 0.243645 0.262888 0.267654 0.274689 0.280131 0.302628 0.315310 0.317855 0.325874 0.330460 0.340028 0.345153 0.349322 0.351441 0.358516 0.363147 0.368924 0.371337 0.375579 0.379457 0.386887 0.395579 0.397958 0.399624 0.402488 0.419474 0.424882 0.436780 0.438804 0.447644 0.461422 0.467652 0.475474 0.479327 0.490218 0.517591 0.545956 0.577044 0.584524 0.586245 0.594189 0.597935 0.609201 0.616010 0.623582 0.642188 0.656432 0.665462 0.679674 0.688426 0.695614 0.704346 0.725151 0.761276 0.765897 0.799982 0.845265 0.855034 0.875301 0.879890 0.882926 0.899682 0.915927 0.932547 0.946046 0.962385 0.973987 0.976240 0.998860 1.021665 1.041699 1.082953 1.103036 1.111744 1.115765 1.163031 1.173021 1.193942 1.227528 1.264753 1.306263 1.374737 1.407729 1.449760 1.470682 1.482232 1.577966 5.079835 5.102116 5.136307 7.398142 22.258720 22.276088 22.523874 22.526696 22.548845 22.560329 22.620372 22.642456 22.646087 22.660872 22.753280 22.757268 31.486889 31.500340 41.427858 41.444144 191.641175 121.098088 29.118441 29.118979 22.046706 22.046210 15.956957 15.953159 15.956552 15.954842 15.956197 15.955124 15.955063 15.956104 15.955963 15.956336 15.956019 15.954774 18.406984 17.468278 17.475103 17.477816 2.575949 2.776588 1.914697 1.882087 1.618743 1.580615 1.845490 1.611455 1.732734 1.762478 2.363882 1.479206 1.548338 1.601643 1.623027 1.339489 1.332776 1.320199 1.639586 1.676638 1.623274 1.578822 1.791332 1.410284 1.270473 1.616659 1.961395 1.215401 1.108323 1.455976 1.092676 1.400692 1.421845 1.375444 1.227862 1.499887 1.734638 1.747747 2.229884 2.309339 1.883173 1.300801 1.614250 1.515530 2.724040 2.273256 1.470712 1.618040 1.922766 2.150463 2.704260 2.825404 1.398023 1.301164 1.834466 1.510664 1.508483 1.464505 1.217421 1.155970 1.284745 1.177336 1.407486 1.430429 1.533905 1.373840 1.771003 1.686856 1.195536 1.071424 1.152662 1.055150 1.251243 1.317148 1.226102 1.304521 1.364848 1.539536 1.414683 1.453728 1.323282 1.414439 1.744465 1.968417 1.910311 1.834996 1.789810 2.261614 1.634042 1.591949 1.622407 1.719439 1.608245 1.677536 1.936630 2.083628 1.976039 1.872099 1.988772 2.248437 1.943141 2.247546 2.006696 1.840248 2.133276 2.049723 2.200217 1.788986 2.037499 2.213845 2.394688 2.170481 2.247669 2.519130 2.695668 2.976501 2.824789 1.994319 2.133940 2.198141 2.252989 2.437844 2.698334 2.726324 2.440959 2.388744 2.566291 2.624668 2.677985 2.798435 2.752032 2.786992 2.972388 2.940837 2.933625 2.842334 2.971872 2.942610 2.942634 2.974527 2.916685 2.900966 3.021459 3.144106 3.096796 2.968433 2.716673 2.732522 2.620737 2.883464 2.612525 2.676318 2.719518 2.797364 4.099257 3.394337 3.883736 3.271830 3.858855 4.397297 13.883442 13.799826 13.881403 29.755868 57.411038 57.409008 57.408488 57.408281 57.405857 57.404650 57.391108 57.398205 57.394101 57.396915 57.381972 57.380878 80.071028 80.068775 105.854661 105.852267 495.411054 1.116670045613D+03 PT6027.100S 2018-04-10T21:27:12.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 S O O N N C C C C C C C C C C C C H H H H H H H H H H H H 1.165149 -0.613865 -0.521924 -0.794010 -0.692608 -0.239401 0.434542 0.540973 -0.164348 -0.374819 -0.278296 -0.193127 -0.357139 -0.423122 -0.233779 -0.196599 -0.264209 0.352920 0.250361 0.234100 0.242176 0.293246 0.228418 0.234111 0.230092 0.228254 0.301973 0.378170 0.232761 0.00000 -9.98703 -9.95845 -9.95696 -9.93292 -9.92920 -9.92589 -9.92212 -9.91964 -9.91824 -9.91761 -9.91644 -9.91318 -7.89028 -5.91047 -5.90811 -5.90738 -0.97801 -0.88982 -0.86413 -0.85002 -0.78840 -0.77290 -0.71783 -0.68746 -0.68685 -0.67121 -0.63145 -0.57881 -0.56407 -0.56330 -0.54502 -0.50140 -0.48914 -0.48238 -0.46878 -0.44731 -0.44415 -0.42612 -0.41496 -0.41048 -0.40597 -0.39794 -0.39050 -0.38487 -0.36683 -0.34886 -0.34265 -0.33353 -0.33030 -0.31563 -0.29528 -0.27726 -0.26444 -0.25807 -0.25028 -0.24946 -0.24206 -0.23639 -0.20786 -0.19765 -0.11450 -0.07733 -0.04872 -0.04683 -0.03887 -0.01890 -0.00300 0.00891 0.05428 0.06732 0.08633 0.08995 0.09941 0.10611 0.11948 0.12321 0.13002 0.13255 0.14195 0.15212 0.15740 0.16372 0.18638 0.19473 0.20058 0.21003 0.21632 0.22466 0.23687 0.24365 0.26289 0.26765 0.27469 0.28013 0.30263 0.31531 0.31786 0.32587 0.33046 0.34003 0.34515 0.34932 0.35144 0.35852 0.36315 0.36892 0.37134 0.37558 0.37946 0.38689 0.39558 0.39796 0.39962 0.40249 0.41947 0.42488 0.43678 0.43880 0.44764 0.46142 0.46765 0.47547 0.47933 0.49022 0.51759 0.54596 0.57704 0.58452 0.58624 0.59419 0.59794 0.60920 0.61601 0.62358 0.64219 0.65643 0.66546 0.67967 0.68843 0.69561 0.70435 0.72515 0.76128 0.76590 0.79998 0.84527 0.85503 0.87530 0.87989 0.88293 0.89968 0.91593 0.93255 0.94605 0.96238 0.97399 0.97624 0.99886 1.02166 1.04170 1.08295 1.10304 1.11174 1.11577 1.16303 1.17302 1.19394 1.22753 1.26475 1.30626 1.37474 1.40773 1.44976 1.47068 1.48223 1.57797 5.07983 5.10212 5.13631 7.39814 22.25872 22.27609 22.52387 22.52670 22.54885 22.56033 22.62037 22.64246 22.64609 22.66087 22.75328 22.75727 31.48689 31.50034 41.42786 41.44414 191.64117 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.29900 -18.77403 -18.77205 -14.03829 -14.02337 -9.98703 -9.95845 -9.95696 -9.93292 -9.92920 -9.92589 -9.92212 -9.91964 -9.91824 -9.91761 -9.91644 -9.91318 -7.89028 -5.91047 -5.90811 -5.90738 -0.97801 -0.88982 -0.86413 -0.85002 -0.78840 -0.77290 -0.71783 -0.68746 -0.68685 -0.67121 -0.63145 -0.57881 -0.56407 -0.56330 -0.54502 -0.50140 -0.48914 -0.48238 -0.46878 -0.44731 -0.44415 -0.42612 -0.41496 -0.41048 -0.40597 -0.39794 -0.39050 -0.38487 -0.36683 -0.34886 -0.34265 -0.33353 -0.33030 -0.31563 -0.29528 -0.27726 -0.26444 -0.25807 -0.25028 -0.24946 -0.24206 -0.23639 -0.20786 -0.19765 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0.16262 0.13987 0.02577 1.17441 0.81406 0.75835 0.54210 0.81993 0.90755 0.87789 0.10901 0.18647 0.12729 1.17440 0.81409 0.75343 0.54056 0.85948 0.85798 0.89160 0.17253 0.10184 0.19909 1.17442 0.81416 0.75701 0.52266 0.84048 0.86772 0.89484 0.14914 0.02605 0.16349 1.17442 0.81416 0.75765 0.51469 0.83594 0.88484 0.88246 0.09483 0.15796 0.07967 1.17443 0.81418 0.75682 0.53168 0.84764 0.88023 0.87069 0.18856 0.11999 0.05490 0.49413 0.22354 0.50650 0.20924 0.51336 0.25820 0.51396 0.24548 0.50846 0.20714 0.51385 0.26034 0.51497 0.25444 0.51517 0.25142 0.51532 0.25560 0.49489 0.19687 0.46789 0.16673 0.51532 0.25255 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 S O O N N C C C C C C C C C C C C H H H H H H H H H H H H 0.937713 -0.552962 -0.510900 -0.521218 -0.695428 -0.262477 0.460459 0.354441 -0.215965 -0.362175 -0.257183 -0.191142 -0.317053 -0.364992 -0.209989 -0.196624 -0.239124 0.282338 0.284254 0.228443 0.240558 0.284396 0.225810 0.230584 0.233408 0.229077 0.308244 0.365379 0.232126 0.00000 -2.36985452e-01 -2.36132069e+00 1.18614484e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6024 -6.0019 3.0149 6.7435 -96.0811 -116.7402 -98.2822 2.9095 -11.3398 3.3427 7.6201 -13.0390 5.4190 2.9095 -11.3398 3.3427 0.5047 -104.6221 17.5368 7.1135 -49.5638 12.4421 -9.6068 -21.9885 -1.4915 -7.4432 -3310.7213 -1695.2778 -753.9975 -67.0791 -115.4110 66.0841 -13.7815 38.7493 17.7645 -769.9961 -594.9742 -398.0387 -30.2961 46.7759 -6.6039 0 -1121.3207204 2.87E-9 5.35E-5 5.6653292,-9.6942054,4.0288763,2.1631458,-8.4308952,2.4851815 C01 [X(C12H12N2O2S1)] -0.2369855 -2.3613207 1.1861448 @ 0.000032947 0.000165627 0.000219022 0.000051895 -0.000031752 -0.000054918 0.000036890 0.000031039 -0.000122235 -0.000160085 0.000111235 -0.000043034 0.000063215 -0.000006337 0.000031030 -0.000064207 -0.000179634 0.000018683 0.000005393 -0.000057104 -0.000068215 0.000113700 -0.000104517 -0.000055363 0.000001462 0.000062598 -0.000005454 0.000001063 0.000033686 0.000047172 -0.000004142 -0.000029819 0.000037606 -0.000012810 0.000005127 -0.000051138 -0.000057781 0.000020232 0.000014318 -0.000011561 0.000037050 0.000026909 0.000030986 0.000007640 0.000004052 0.000011314 -0.000021945 -0.000024603 -0.000030299 0.000005443 -0.000002512 0.000026869 -0.000062221 0.000048333 -0.000005972 -0.000003707 -0.000000656 0.000008522 -0.000009163 -0.000002023 -0.000004824 0.000008477 -0.000002892 0.000011869 -0.000010257 -0.000006652 0.000000056 -0.000008327 -0.000014499 0.000003688 0.000002397 0.000004000 -0.000007714 -0.000003232 -0.000003954 0.000005364 -0.000000171 -0.000010349 -0.000026389 0.000018535 0.000007872 -0.000019974 0.000016113 0.000018545 0.000000525 0.000002987 -0.000009043 236.2055999999999 AuxInfo=1/0/N:17,15,16,12,11,13,14,10,9,8,7,6,5,4,2,3,1/E:(2,3)(6,7)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:29SO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s1;;s1;s5s6;s4;s6;s7;s9;s10s11;s8;s8;s13;s14;s15s16;s4;s9;s10;s11;s13;s14;s12;s15;s16;s5;s5;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000291711 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C12H12N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 236.2055999999999 0 1 AuxInfo=1/0/N:17,15,16,12,11,13,14,10,9,8,7,6,5,4,2,3,1/E:(2,3)(6,7)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:29SO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s1;;s1;s5s6;s4;s6;s7;s9;s10s11;s8;s8;s13;s14;s15s16;s4;s9;s10;s11;s13;s14;s12;s15;s16;s5;s5;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29622.inp" -scrdir="/scratch/" chk=000291711-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 000291711 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 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000401 0.000094 0.080207 0.031973 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.848727e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1303.0939999722 202 468 202 65 65 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 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.2055999999999 AuxInfo=1/0/N:17,15,16,12,11,13,14,10,9,8,7,6,5,4,2,3,1/E:(2,3)(6,7)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:29SO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s1;;s1;s5s6;s4;s6;s7;s9;s10s11;s8;s8;s13;s14;s15s16;s4;s9;s10;s11;s13;s14;s12;s15;s16;s5;s5;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.640058 0.000000 1.619762 2.850597 0.000000 1.966867 2.817021 2.864568 0.000000 3.153268 2.802595 4.666583 3.918873 0.000000 1.878775 2.864075 2.842901 3.130996 2.471909 0.000000 2.872817 3.209940 4.145451 3.848161 1.385748 1.429529 0.000000 2.880680 4.107917 3.329254 1.422124 4.790236 3.541963 4.393443 0.000000 2.801945 4.087716 3.063061 3.916246 3.772588 1.408021 2.502848 3.868963 0.000000 4.174080 4.626663 5.251907 5.051599 2.459792 2.420737 1.431675 5.324799 2.832983 0.000000 4.127862 5.261135 4.459360 5.105594 4.272888 2.427468 2.887181 4.915311 1.408493 2.462930 0.000000 4.654573 5.462363 5.371543 5.562250 3.742411 2.778830 2.471970 5.536117 2.435407 1.405114 1.418969 0.000000 3.450049 4.838318 3.190536 2.444466 5.924463 4.252926 5.372353 1.424434 4.221523 6.254222 5.319676 6.225712 0.000000 3.916827 5.051841 4.578942 2.488518 4.995196 4.023340 4.563005 1.424773 4.266414 5.212736 4.972950 5.385892 2.464112 0.000000 4.732789 6.193492 4.366687 3.734946 7.000333 5.209349 6.305062 2.449612 4.882706 6.966270 5.740957 6.717853 1.408749 2.828494 0.000000 5.096196 6.371010 5.473965 3.767254 6.256174 5.050782 5.660320 2.455389 4.953701 6.084072 5.459782 5.987664 2.836916 1.410318 2.450452 0.000000 5.432956 6.859152 5.387591 4.255356 7.153203 5.564601 6.440740 2.834694 5.226172 6.902339 5.818017 6.620890 2.454075 2.449197 1.416969 1.415371 0.000000 2.417524 2.809685 3.678912 1.038163 3.377039 3.265439 3.582838 2.075814 4.272359 4.782261 5.314585 5.506005 3.343878 2.616024 4.516413 4.012536 4.787414 0.000000 2.869380 4.342663 2.538739 3.935956 4.636386 2.165331 3.477258 3.739994 1.095280 3.927671 2.192011 3.443389 3.715260 4.359623 4.313795 4.907541 4.882919 4.532466 0.000000 5.049059 5.253126 6.242921 5.820984 2.690681 3.419442 2.179783 6.161387 3.929432 1.096534 3.454063 2.174447 7.195695 5.923391 7.906389 6.803953 7.742836 5.393715 5.024104 0.000000 4.975585 6.215658 5.030272 5.896046 5.366260 3.423088 3.980583 5.518209 2.174918 3.453212 1.093448 2.190824 5.705035 5.537992 5.904744 5.783010 5.953804 6.205493 2.534640 4.356043 0.000000 3.275035 4.577072 2.620411 2.644799 6.141904 4.420127 5.648593 2.174950 4.430878 6.651917 5.671807 6.655287 1.093637 3.448074 2.187982 3.930196 3.452948 3.664319 3.777437 7.627993 6.060068 0.000000 4.100245 4.974704 5.089217 2.732424 4.449443 4.012898 4.199035 2.187339 4.489709 4.797058 5.064535 5.182319 3.457253 1.097588 3.925954 2.180556 3.445354 2.423684 4.828113 5.344515 5.756345 4.350778 0.000000 5.750069 6.526254 6.427856 6.596673 4.617503 3.874595 3.455115 6.484362 3.428636 2.160184 2.179730 1.095790 7.155029 6.190048 7.518273 6.648323 7.294191 6.503212 4.355123 2.487908 2.521076 7.638232 5.944068 0.000000 5.425064 6.901859 4.757142 4.610836 7.912774 5.972010 7.167388 3.440968 5.504950 7.815114 6.357383 7.459388 2.168756 3.923926 1.095436 3.443128 2.181136 5.473017 4.768284 8.798103 6.384110 2.518216 5.021364 8.236403 0.000000 5.977734 7.179831 6.475826 4.655518 6.711346 5.720568 6.133313 3.447091 5.611662 6.369491 5.896044 6.253316 3.932465 2.172883 3.444563 1.095562 2.181480 4.723040 5.692814 6.967377 6.177987 5.025685 2.507008 6.773795 4.350202 0.000000 4.167782 3.677740 5.678621 4.815519 1.017174 3.379271 2.080585 5.653636 4.580226 2.653253 4.851546 4.050188 6.850840 5.696063 7.880157 6.923403 7.922043 4.155699 5.519659 2.449369 5.928947 7.120675 5.010997 4.749389 8.824458 7.257066 0.000000 2.712020 1.919955 4.242617 3.554016 1.030210 2.685980 2.085606 4.662881 4.083515 3.367931 4.849063 4.545890 5.736533 5.113887 6.943721 6.455891 7.261653 3.054940 4.770921 3.693965 5.926933 5.803106 4.667222 5.492866 7.813964 7.028522 1.769953 0.000000 6.484058 7.939102 6.347101 5.350450 8.149988 6.514198 7.376556 3.930048 6.037069 7.711958 6.478852 7.302161 3.444853 3.441013 2.183252 2.180786 1.095375 5.866382 5.657594 8.534220 6.462952 4.358963 4.349715 7.868989 2.513860 2.513331 8.888932 8.309253 0.000000 C12H12N2O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.2055999999999 AuxInfo=1/0/N:17,15,16,12,11,13,14,10,9,8,7,6,5,4,2,3,1/E:(2,3)(6,7)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:29SO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s1;;s1;s5s6;s4;s6;s7;s9;s10s11;s8;s8;s13;s14;s15s16;s4;s9;s10;s11;s13;s14;s12;s15;s16;s5;s5;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5934240 0.3337896 0.2744925 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= 8515 NPrTT= 43170 LenC2= 7779 LenP2D= 25281. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 6.77D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 198 198 199 199 199 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1120.68399140963 -1120.82402677183 -0.140035362206 -1120.56040968322 0.263617088618 -1119.77592349083 0.784486192389 -1119.77596009523 -0.000036604406 -1112.18698173567 7.588978359562 -1120.14563216889 -7.958650433218 -1120.33391906869 -0.188286899802 -1121.27862845062 -0.944709381924 -1121.21092641413 0.067702036483 -1121.29135411970 -0.080427705563 -1121.31855796728 -0.027203847584 -1121.32028429003 -0.001726322750 -1121.32055561781 -0.000271327785 -1121.32062134512 -0.000065727302 -1121.32063027232 -0.000008927201 -1121.32063565205 -0.000005379729 -1121.32063656844 -0.000000916393 -1121.32063664637 -0.000000077933 -1121.32063666250 -0.000000016131 -1121.32063666504 -0.000000002534 -1121.32063666543 -0.000000000394 -1121.32063666543 -0.000000000001 -1121.32063666542 0.000000000017 -1121.32063667 24 1.116670520249e+03 -5.236982531666e+03 1.695897374779e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523144. IVT= 143776 IEndB= 143776 NGot= 402653184 MDV= 192312653 LenX= 192312653 LenY= 192271408 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= 20503 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214388073. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.89D-15 1.11D-09 XBig12= 7.16D+02 1.47D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.89D-15 1.11D-09 XBig12= 1.77D+02 2.49D+00. 87 vectors produced by pass 2 Test12= 9.89D-15 1.11D-09 XBig12= 7.34D-01 8.30D-02. 87 vectors produced by pass 3 Test12= 9.89D-15 1.11D-09 XBig12= 5.64D-04 2.20D-03. 70 vectors produced by pass 4 Test12= 9.89D-15 1.11D-09 XBig12= 1.03D-07 3.02D-05. 7 vectors produced by pass 5 Test12= 9.89D-15 1.11D-09 XBig12= 9.83D-12 2.41D-07. 3 vectors produced by pass 6 Test12= 9.89D-15 1.11D-09 XBig12= 2.14D-15 3.99D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 428 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 221.066 14.633 180.754 25.059 1.671 150.948 435.750 76.536 412.010 96.153 8.631 378.535 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1903S 2018-04-10T21:35:18.000+02:00 -88.29899 -18.77403 -18.77204 -14.03828 -14.02337 -9.98702 -9.95843 -9.95695 -9.93291 -9.92919 -9.92589 -9.92213 -9.91965 -9.91824 -9.91761 -9.91645 -9.91318 -7.89027 -5.91046 -5.90810 -5.90737 -0.97801 -0.88982 -0.86412 -0.85002 -0.78840 -0.77290 -0.71782 -0.68747 -0.68685 -0.67121 -0.63145 -0.57880 -0.56407 -0.56330 -0.54502 -0.50140 -0.48914 -0.48238 -0.46877 -0.44731 -0.44415 -0.42612 -0.41495 -0.41048 -0.40597 -0.39794 -0.39049 -0.38487 -0.36682 -0.34886 -0.34265 -0.33352 -0.33030 -0.31564 -0.29528 -0.27726 -0.26444 -0.25807 -0.25028 -0.24945 -0.24206 -0.23639 -0.20786 -0.19765 -0.11451 -0.07732 -0.04871 -0.04684 -0.03886 -0.01889 -0.00299 0.00895 0.05429 0.06732 0.08633 0.08995 0.09941 0.10612 0.11948 0.12321 0.13003 0.13255 0.14195 0.15212 0.15741 0.16372 0.18640 0.19474 0.20061 0.21003 0.21636 0.22467 0.23691 0.24367 0.26289 0.26766 0.27471 0.28015 0.30265 0.31535 0.31783 0.32587 0.33050 0.34003 0.34517 0.34931 0.35142 0.35853 0.36318 0.36894 0.37135 0.37560 0.37947 0.38689 0.39557 0.39794 0.39965 0.40248 0.41947 0.42489 0.43680 0.43880 0.44766 0.46147 0.46765 0.47548 0.47934 0.49022 0.51760 0.54595 0.57704 0.58454 0.58626 0.59421 0.59793 0.60920 0.61600 0.62353 0.64220 0.65641 0.66545 0.67970 0.68844 0.69563 0.70438 0.72517 0.76129 0.76592 0.79999 0.84527 0.85506 0.87532 0.87990 0.88293 0.89968 0.91595 0.93256 0.94605 0.96239 0.97398 0.97624 0.99887 1.02167 1.04173 1.08297 1.10303 1.11176 1.11577 1.16304 1.17302 1.19395 1.22754 1.26477 1.30628 1.37474 1.40774 1.44976 1.47068 1.48224 1.57801 5.07986 5.10214 5.13630 7.39815 22.25872 22.27609 22.52387 22.52670 22.54884 22.56033 22.62037 22.64247 22.64609 22.66087 22.75329 22.75727 31.48689 31.50035 41.42786 41.44415 191.64119 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 S O O N N C C C C C C C C C C C C H H H H H H H H H H H H 0.937997 -0.553027 -0.510968 -0.521394 -0.695518 -0.262479 0.460615 0.354822 -0.216073 -0.362171 -0.257150 -0.191195 -0.317383 -0.364932 -0.210037 -0.196659 -0.239092 0.282353 0.284236 0.228440 0.240561 0.284442 0.225774 0.230601 0.233417 0.229092 0.308246 0.365373 0.232111 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 S O O N N C C C C C C C C C C C C 0.937997 -0.553027 -0.510968 -0.239041 -0.021899 -0.262479 0.460615 0.354822 0.068163 -0.133731 -0.016589 0.039406 -0.032941 -0.139159 0.023380 0.032433 -0.006981 0.00000 -3.45193274e-01 2.31641884e+00 -1.24710471e+00 2.21066292e+02 1.46330634e+01 1.80753640e+02 2.50594689e+01 1.67096276e+00 1.50947512e+02 -15.0708 -9.5346 -1.7200 0.0003 0.0010 0.0012 9.5476 28.4458 30.5853 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.7977 28.4066 30.3623 89.7399 94.3528 148.3343 180.7488 185.8060 210.4377 239.5476 266.3641 283.6768 311.3079 372.0561 398.0842 411.4782 417.5439 450.6189 465.6596 477.7525 504.3658 532.2479 541.5489 561.7283 611.2469 642.0569 689.1038 701.7534 721.6421 757.9255 764.3752 783.4807 808.6742 821.8481 827.1676 839.1692 846.7038 911.8900 939.1057 951.6140 970.9358 979.6150 981.5076 984.3487 993.2675 1021.2989 1029.5813 1062.4320 1078.2202 1150.3341 1172.0601 1173.9261 1181.3516 1225.1640 1231.5705 1274.4237 1330.9904 1332.5396 1387.2702 1388.5463 1444.0546 1446.1755 1471.8560 1483.7768 1560.3331 1580.9150 1598.7420 1613.0283 1639.7693 3119.2264 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