Gaussian 09 GINC-KIMIK2030 CBGUSER 000299235 EM64L-G09RevD.01 20-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 218.23509999999987 0 1 AuxInfo=1/0/N:7,8,14,11,13,10,12,9,6,5,4,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.2,10.2,13.1/rA:25SS1ONN2N2CCC3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;s4;s4;s2s3s4;s3s5;s10;s1s5s6;s6s11;s1;s7;s7;s7;s8;s8;s8;s11;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23246.inp" -scrdir="/scratch/" chk=000299235.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 000299235 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 32 32 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 2 2 2 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 10 11 11 13 14 14 14 12 14 9 9 10 7 8 9 10 12 12 13 15 16 17 18 19 20 11 13 21 22 23 24 25 1.75 1.799 1.645 1.4052 1.3844 1.4793 1.482 1.3516 1.3602 1.3683 1.3678 1.3604 1.1038 1.1083 1.1039 1.1079 1.109 1.1003 1.4045 1.404 1.0849 1.0982 1.0976 1.1023 1.0969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 9 7 7 8 10 12 4 4 4 15 15 16 4 4 4 18 18 19 2 2 3 3 3 5 10 10 13 1 1 5 6 6 11 1 1 1 23 23 24 1 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 14 10 8 9 9 12 13 15 16 17 16 17 17 18 19 20 19 20 20 3 4 4 5 11 11 13 21 21 5 6 6 11 22 22 23 24 25 24 25 25 103.7888 117.9571 117.488 123.1178 119.1288 115.2107 116.9227 110.3122 110.9123 111.0184 107.6573 109.0217 107.8139 111.085 110.2947 111.0684 107.2054 108.5927 108.472 120.7633 127.8969 111.1577 118.2426 117.2869 124.2171 115.6254 121.5974 122.7668 119.1404 115.3548 125.5037 122.4894 116.2046 121.3047 112.0216 111.9812 107.9998 106.8734 109.2395 108.6587 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 12 12 12 10 10 9 9 8 8 8 9 9 9 7 7 7 9 9 9 7 7 8 8 12 12 10 10 13 13 12 12 3 3 5 5 10 10 21 21 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 10 10 10 10 11 11 11 11 12 12 14 14 14 9 9 10 10 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 12 12 12 12 13 13 11 11 11 11 13 13 13 13 5 6 23 24 25 2 4 5 11 15 16 17 15 16 17 18 19 20 18 19 20 2 3 2 3 3 11 1 6 1 5 11 22 13 21 13 21 6 22 6 22 -5.1254 175.2313 68.3871 -51.6728 -171.271 41.369 -143.1622 40.2033 -145.332 -53.9009 -173.0892 67.0654 132.077 12.8887 -106.9567 -114.8464 126.4296 6.1331 59.4227 -59.3013 -179.5977 178.0795 3.0146 4.1507 -170.9142 176.0312 1.9817 178.421 -1.9749 -179.5192 0.8635 0.3601 179.943 -175.0291 6.1113 -0.9274 -179.787 -0.3254 -179.8873 178.5195 -1.0424 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 116 150 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 25 25 25 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= 6555 NPrTT= 32203 LenC2= 5905 LenP2D= 18887. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 2.23D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00041 0.00127 0.00384 0.00925 0.01033 0.01138 0.02035 0.02052 0.02073 0.02120 0.02141 0.02174 0.02433 0.03138 0.05186 0.06067 0.07325 0.07378 0.07394 0.07441 0.09205 0.10086 0.10417 0.15686 0.15816 0.16002 0.16008 0.16015 0.16036 0.16073 0.16116 0.16353 0.16515 0.20164 0.21404 0.22574 0.24829 0.24949 0.25007 0.25052 0.25257 0.25398 0.27643 0.29336 0.32453 0.32779 0.32821 0.32883 0.33222 0.33268 0.33426 0.33702 0.33894 0.34006 0.34253 0.34494 0.35387 0.35633 0.39855 0.42361 0.43936 0.47797 0.48287 0.49009 0.50220 0.52261 0.53035 0.55451 0.58611 RFO step: Lambda=-2.94855283D-08. 1 2 0.00114025 0.00000092 0.00000086 0.00000028 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 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 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 3.42040 3.55683 3.21066 2.70918 2.65347 2.79356 2.79058 2.58254 2.54858 2.57898 2.58595 2.57774 2.08902 2.07282 2.09043 2.08439 2.08888 2.08262 2.66572 2.67296 2.06065 2.06895 2.07640 2.07671 2.08096 1.74860 2.10538 2.04343 2.16793 2.07156 2.02755 2.01947 1.91347 1.91782 1.92556 1.90685 1.89857 1.90132 1.92143 1.93393 1.89743 1.87797 1.91913 1.91402 2.15406 2.20545 1.92033 2.07086 2.05417 2.15535 2.01489 2.12434 2.14392 2.07683 2.00589 2.20046 2.14775 2.02416 2.11121 1.91913 1.91116 1.83903 1.91624 1.93692 1.93998 -0.06249 3.07817 1.16850 -0.93839 -3.02627 0.63717 -2.58733 0.76873 -2.45038 -0.93441 -3.03035 1.15613 2.18186 0.08592 -2.01079 -2.33455 1.87331 -0.23131 0.83091 -1.24442 2.93415 -3.07760 0.14993 0.03829 -3.01736 3.09226 0.03298 3.09512 -0.04543 -3.11802 0.02256 0.01391 -3.13971 -3.06130 0.08844 -0.00128 -3.13473 -0.02360 3.13060 3.10975 -0.01923 0.00000 0.00002 0.00002 0.00009 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00003 0.00002 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00004 0.00000 -0.00003 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00005 -0.00002 -0.00001 -0.00002 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00009 -0.00008 -0.00008 -0.00009 -0.00009 -0.00002 -0.00003 0.00003 0.00004 -0.00046 -0.00047 -0.00045 -0.00034 -0.00035 -0.00034 0.00123 0.00124 0.00124 0.00112 0.00113 0.00113 -0.00018 -0.00017 -0.00006 -0.00005 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00011 0.00028 -0.00005 0.00019 0.00002 0.00001 0.00000 -0.00006 0.00000 0.00003 0.00003 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00006 -0.00010 0.00007 0.00009 -0.00017 0.00000 0.00001 0.00005 -0.00003 -0.00006 -0.00001 0.00002 0.00003 -0.00005 0.00003 0.00005 -0.00004 -0.00001 0.00002 0.00004 -0.00009 0.00003 -0.00003 0.00001 0.00002 -0.00001 0.00000 0.00002 0.00004 -0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00009 -0.00010 -0.00009 0.00008 0.00010 0.00009 0.00032 0.00039 0.00004 0.00006 0.00006 0.00109 0.00091 -0.00093 -0.00090 -0.00102 -0.00103 -0.00100 -0.00115 -0.00115 -0.00113 0.00037 0.00043 0.00035 0.00049 0.00055 0.00047 -0.00002 0.00015 -0.00014 0.00003 0.00006 0.00002 0.00003 -0.00005 -0.00007 0.00000 0.00007 -0.00003 0.00001 0.00001 0.00004 0.00004 -0.00009 0.00001 -0.00008 0.00002 -0.00012 0.00028 -0.00004 0.00020 0.00003 0.00001 0.00001 -0.00007 0.00000 0.00004 0.00003 -0.00001 0.00001 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00006 -0.00012 0.00011 0.00009 -0.00019 0.00000 0.00001 0.00007 -0.00004 -0.00008 -0.00001 0.00002 0.00003 0.00000 0.00001 0.00004 -0.00006 -0.00003 0.00004 0.00006 -0.00010 0.00003 -0.00004 0.00002 0.00002 -0.00002 0.00000 0.00002 0.00004 -0.00002 -0.00002 0.00001 -0.00001 -0.00001 -0.00010 -0.00011 -0.00009 0.00009 0.00010 0.00009 0.00023 0.00031 -0.00004 -0.00003 -0.00003 0.00106 0.00089 -0.00090 -0.00085 -0.00148 -0.00149 -0.00146 -0.00149 -0.00150 -0.00147 0.00160 0.00167 0.00159 0.00161 0.00168 0.00160 -0.00019 -0.00002 -0.00020 -0.00002 0.00006 0.00001 0.00004 -0.00005 -0.00006 0.00003 0.00003 -0.00005 0.00000 0.00000 0.00004 0.00004 -0.00007 0.00002 -0.00007 0.00002 3.42027 3.55711 3.21062 2.70938 2.65350 2.79357 2.79059 2.58247 2.54858 2.57902 2.58598 2.57773 2.08904 2.07281 2.09042 2.08442 2.08886 2.08261 2.66571 2.67298 2.06066 2.06894 2.07640 2.07670 2.08096 1.74853 2.10526 2.04354 2.16801 2.07136 2.02755 2.01948 1.91354 1.91778 1.92548 1.90685 1.89859 1.90136 1.92143 1.93394 1.89747 1.87791 1.91911 1.91407 2.15411 2.20535 1.92036 2.07083 2.05419 2.15537 2.01488 2.12433 2.14394 2.07687 2.00587 2.20044 2.14777 2.02415 2.11121 1.91904 1.91106 1.83894 1.91633 1.93703 1.94007 -0.06226 3.07848 1.16845 -0.93842 -3.02630 0.63823 -2.58645 0.76783 -2.45123 -0.93589 -3.03184 1.15467 2.18037 0.08442 -2.01225 -2.33295 1.87498 -0.22972 0.83252 -1.24274 2.93575 -3.07780 0.14991 0.03809 -3.01739 3.09232 0.03299 3.09516 -0.04548 -3.11808 0.02259 0.01394 -3.13975 -3.06130 0.08844 -0.00124 -3.13469 -0.02366 3.13062 3.10969 -0.01922 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000012 0.004367 0.001140 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.540059e-08 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 1 1 2 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 10 11 11 13 14 14 14 12 14 9 9 10 7 8 9 10 12 12 13 15 16 17 18 19 20 11 13 21 22 23 24 25 1.81 1.8822 1.699 1.4336 1.4042 1.4783 1.4767 1.3666 1.3487 1.3647 1.3684 1.3641 1.1055 1.0969 1.1062 1.103 1.1054 1.1021 1.4106 1.4145 1.0904 1.0948 1.0988 1.0989 1.1012 -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 12 9 7 7 8 10 12 4 4 4 15 15 16 4 4 4 18 18 19 2 2 3 3 3 5 10 10 13 1 1 5 6 6 11 1 1 1 23 23 24 1 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 14 10 8 9 9 12 13 15 16 17 16 17 17 18 19 20 19 20 20 3 4 4 5 11 11 13 21 21 5 6 6 11 22 22 23 24 25 24 25 25 100.1872 120.6294 117.08 124.2131 118.6915 116.17 115.7072 109.6336 109.8831 110.3262 109.2547 108.7801 108.9377 110.0898 110.8061 108.7147 107.5998 109.9582 109.6655 123.4183 126.363 110.0269 118.6516 117.6955 123.4924 115.4449 121.7155 122.8378 118.9935 114.9292 126.0773 123.0572 115.9756 120.9635 109.9581 109.5016 105.3687 109.7923 110.9776 111.1524 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 12 12 12 10 10 9 9 8 8 8 9 9 9 7 7 7 9 9 9 7 7 8 8 12 12 10 10 13 13 12 12 3 3 5 5 10 10 21 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 10 10 10 10 11 11 11 12 12 14 14 14 9 9 10 10 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 12 12 12 12 13 13 11 11 11 11 13 13 13 5 6 23 24 25 2 4 5 11 15 16 17 15 16 17 18 19 20 18 19 20 2 3 2 3 3 11 1 6 1 5 11 22 13 21 13 21 6 22 6 -3.5804 176.3663 66.9499 -53.7657 -173.3926 36.5069 -148.2431 44.045 -140.3962 -53.5378 -173.6264 66.2412 125.0114 4.9229 -115.2095 -133.76 107.3326 -13.2532 47.6076 -71.2997 168.1144 -176.3336 8.5903 2.1939 -172.8823 177.1735 1.8895 177.3373 -2.603 -178.6495 1.2929 0.7968 -179.8921 -175.3993 5.067 -0.0732 -179.6069 -1.3521 179.3701 178.1758 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 218.23509999999987 AuxInfo=1/0/N:7,8,14,11,13,10,12,9,6,5,4,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.2,10.2,13.1/rA:25SS1ONN2N2CCC3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;s4;s4;s2s3s4;s3s5;s10;s1s5s6;s6s11;s1;s7;s7;s7;s8;s8;s8;s11;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.202322 0.000000 5.050838 2.654230 0.000000 6.226772 2.695167 2.274231 0.000000 2.695647 3.157188 2.355590 3.817167 0.000000 2.642634 5.103727 4.126546 6.083347 2.432475 0.000000 6.803142 4.060166 2.668758 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0.22017 0.50157 0.20360 0.50671 0.24163 -5.0040 0.1840 3.0835 5.8806 -93.1324 -83.3358 -102.1257 -3.4086 -6.9591 -0.1467 -0.2678 9.5289 -9.2611 -3.4086 -6.9591 -0.1467 -139.8456 -44.0028 72.9533 18.8413 0.4875 31.4035 -4.6035 -14.0806 18.0156 -1.7252 -3411.8771 -1094.0027 -607.6865 -81.6119 -109.5191 -9.3301 55.3818 -103.7132 65.9311 -716.7197 -678.9097 -322.5841 14.3309 -30.3640 -1.2197 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.23509999999987 AuxInfo=1/0/N:7,8,14,11,13,10,12,9,6,5,4,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.2,10.2,13.1/rA:25SS1ONN2N2CCC3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;s4;s4;s2s3s4;s3s5;s10;s1s5s6;s6s11;s1;s7;s7;s7;s8;s8;s8;s11;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.363710 0.000000 5.111075 2.761324 0.000000 6.433069 2.739994 2.294533 0.000000 2.744671 3.330346 2.367811 3.968471 0.000000 2.690099 5.268649 4.170227 6.219146 2.436101 0.000000 6.945758 4.120392 2.698517 1.478289 4.470690 6.572247 0.000000 7.347919 3.084197 3.679976 1.476710 5.116480 7.441861 2.520628 0.000000 5.459611 1.699006 1.433636 1.366619 2.925551 5.083870 2.514926 2.446646 0.000000 3.980906 3.198774 1.404158 3.549033 1.348650 2.767841 3.951970 4.859690 2.465402 0.000000 4.538758 4.249501 2.408892 4.699358 2.430721 2.442619 4.951067 6.040609 3.638868 1.410637 0.000000 1.809995 4.411771 3.594145 5.332580 1.364737 1.368424 5.783067 6.458602 4.250552 2.303229 2.729692 0.000000 3.956405 5.165962 3.671105 5.919249 2.766785 1.364082 6.183922 7.228700 4.799393 2.388548 1.414470 2.313591 0.000000 1.882191 4.652963 4.910061 5.552211 2.882234 4.117863 6.180975 6.193825 4.807791 4.212841 5.240339 2.832630 5.132585 0.000000 7.136208 4.733634 3.554306 2.122634 4.920231 7.110734 1.105463 2.747008 3.250561 4.658670 5.757906 6.198489 6.884676 6.175402 0.000000 6.404966 4.318508 2.210144 2.119308 3.905186 5.791944 1.096889 3.443396 2.623250 3.292235 4.162380 5.126373 5.350004 5.899367 1.795814 0.000000 7.964110 4.738304 3.352541 2.131927 5.397023 7.373532 1.106205 2.851488 3.205277 4.692153 5.508397 6.698439 6.826354 7.257548 1.798086 1.792885 0.000000 7.737968 2.838524 3.975786 2.125158 5.485412 7.690057 3.329445 1.103014 2.672888 5.125723 6.195993 6.787655 7.402682 6.668086 3.757512 4.169836 3.472094 0.000000 7.001830 3.151150 4.149333 2.135928 5.092694 7.493244 3.173945 1.105387 2.844028 5.126990 6.426153 6.374529 7.480237 5.635164 3.113142 4.014816 3.727900 1.782091 0.000000 8.242796 4.164932 4.382610 2.107036 5.978128 8.297393 2.532555 1.102077 3.340365 5.654435 6.784818 7.336191 8.024468 7.063289 2.548062 3.607077 2.552569 1.805844 1.804546 0.000000 5.628768 4.632481 2.657030 4.855387 3.413882 3.435418 5.003606 6.193675 3.917248 2.190040 1.090450 3.819904 2.205128 6.271274 5.928534 4.229395 5.349835 6.263942 6.745873 6.847437 0.000000 4.779529 6.107904 4.585288 6.869609 3.860921 2.089886 7.070533 8.194383 5.764390 3.401723 2.189270 3.294841 1.094840 6.124372 7.814343 6.195972 7.624870 8.319303 8.504955 8.964551 2.569229 0.000000 2.482298 4.782752 4.624518 5.103483 2.845232 4.385619 5.521891 5.802829 4.574159 4.100317 5.224153 3.072836 5.271406 1.098783 5.389818 5.226009 6.622671 6.435439 5.263502 6.557798 6.209086 6.295273 0.000000 2.476155 3.701087 4.457540 4.958513 2.691458 4.243768 5.811671 5.482857 4.128141 3.898059 5.011258 2.943768 5.088714 1.098945 5.906611 5.654627 6.843716 5.829985 4.923722 6.433781 5.977893 6.114272 1.797986 0.000000 2.419484 5.506105 5.992657 6.482637 3.972840 4.969936 7.131986 6.981524 5.798953 5.306161 6.297493 3.778882 6.087282 1.101195 7.031857 6.908523 8.217590 7.450334 6.302645 7.834749 7.340975 7.029915 1.812816 1.814849 0.000000 0.8292962 0.3274845 0.2800641 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= 174 174 174 174 174 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 6555 NPrTT= 32203 LenC2= 5883 LenP2D= 18761. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 2.43D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 172 172 172 172 172 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1345.93713894834 -1345.95720488987 -0.020065941530 -1346.11781196824 -0.160607078361 -1346.11520279483 0.002609173407 -1346.15071182016 -0.035509025330 -1346.15458489432 -0.003873074158 -1346.15472764583 -0.000142751509 -1346.15474974983 -0.000022104000 -1346.15475592417 -0.000006174347 -1346.15485200289 -0.000096078714 -1346.15485180113 0.000000201759 -1346.15485221667 -0.000000415540 -1346.15485249986 -0.000000283189 -1346.15485252458 -0.000000024720 -1346.15485252594 -0.000000001364 -1346.15485252615 -0.000000000204 -1346.15485252617 -0.000000000028 -1346.15485252616 0.000000000017 -1346.15485253 18 1.342016430373e+03 -5.378548164851e+03 1.588583210619e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 939524096 MDV= 812501963 LenX= 812501963 LenY= 812469838 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.96872498e+00 7.23840823e-02 1.21314907e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 16 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.038349326 0.002868217 0.000924520 0.003415318 0.014295639 -0.038212980 -0.001392332 -0.009688230 0.011872352 -0.017320262 0.003927054 0.010801663 -0.001872558 -0.009060857 0.001639643 0.006854702 -0.000288445 -0.000294539 0.005293413 -0.002381822 0.006048227 0.003119291 0.003415835 -0.004966781 -0.007146233 -0.001919134 0.010387917 0.012392524 0.005215668 0.005281111 -0.002533515 -0.001065671 -0.001531606 -0.017259404 -0.018756264 0.000037980 0.007371747 0.000671898 0.000486097 -0.027651165 0.016486592 -0.003874866 -0.001278490 0.001555493 -0.001250311 -0.004096991 0.003446282 -0.005107698 -0.002112563 -0.000246432 -0.000779743 0.002135299 -0.000435929 0.000999906 -0.000200736 -0.003224220 0.000493771 0.001418115 -0.002737673 0.004084603 -0.002446415 -0.003037954 0.000093841 -0.000923476 0.002008645 0.000158151 -0.000116547 -0.000217287 0.002867606 0.001701751 -0.001860823 -0.000382208 0.004299200 0.001029416 0.000223346 0.038349326 0.009220729 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1346.16393396460 -1346.16416901027 -0.000235045668 -1346.16416847088 0.000000539389 -1346.16420905165 -0.000040580766 -1346.16420822842 0.000000823226 -1346.16420946448 -0.000001236055 -1346.16420957491 -0.000000110434 -1346.16420959189 -0.000000016983 -1346.16420959332 -0.000000001427 -1346.16420959340 -0.000000000075 -1346.16420959342 -0.000000000026 -1346.16420959 11 1.341554860155e+03 -5.346401286094e+03 1.572781949733e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 939524096 MDV= 812501963 LenX= 812501963 LenY= 812469838 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= 15931 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.097504 -88.040476 -18.828503 -14.066693 -14.021440 -14.015144 -10.034238 -10.024915 -10.001963 -9.963724 -9.947425 -9.942505 -9.932227 -9.916055 -7.698639 -7.642577 -5.721879 -5.716256 -5.708416 -5.666487 -5.658599 -5.653351 -1.019302 -0.926842 -0.896270 -0.830613 -0.756862 -0.716949 -0.702608 -0.679813 -0.633357 -0.626262 -0.609470 -0.568127 -0.540454 -0.498122 -0.486043 -0.445055 -0.441713 -0.439453 -0.418870 -0.405901 -0.398321 -0.392752 -0.379471 -0.378501 -0.370031 -0.362325 -0.354809 -0.345911 -0.328689 -0.298738 -0.291066 -0.282370 -0.263236 -0.250053 -0.218378 -0.203509 -0.198091 -0.186633 -0.082602 -0.068683 -0.052189 0.004283 0.034310 0.046059 0.057689 0.057893 0.073962 0.086322 0.105782 0.116586 0.125542 0.127788 0.135237 0.137958 0.144759 0.155292 0.160744 0.168921 0.174809 0.179297 0.193093 0.206127 0.213051 0.228402 0.241436 0.245171 0.253404 0.260740 0.262508 0.267600 0.277502 0.282932 0.305202 0.312393 0.318126 0.331756 0.332800 0.347910 0.355422 0.359414 0.368964 0.379109 0.395754 0.406762 0.420101 0.428423 0.440801 0.467261 0.490090 0.508365 0.536772 0.544380 0.548583 0.571102 0.582895 0.596646 0.605868 0.620054 0.641470 0.642625 0.673250 0.677733 0.690159 0.710976 0.739070 0.746956 0.765075 0.806933 0.824988 0.855968 0.872388 0.876398 0.897442 0.917564 0.934695 0.944112 0.986688 1.020478 1.036404 1.067527 1.078899 1.084337 1.091472 1.100337 1.111521 1.149033 1.176857 1.198997 1.252041 1.301917 1.363949 1.414479 1.425009 1.727996 5.116009 5.126652 5.149386 5.191966 5.199413 5.205071 7.395273 7.437087 22.341005 22.383757 22.430405 22.489928 22.512928 22.546656 22.554024 22.660473 31.446407 31.493892 31.529517 41.516232 191.637819 191.686741 121.096069 121.096072 29.115064 22.047209 22.044375 22.045862 15.960440 15.956964 15.956531 15.955830 15.957417 15.957497 15.953905 15.956202 18.392537 18.391057 17.452640 17.461331 17.472421 17.449348 17.463591 17.469313 2.472028 1.859926 1.995081 2.164065 1.826165 1.917759 1.831582 1.544206 2.019597 1.627949 1.828720 1.862609 1.931487 1.500184 1.531735 1.377119 1.283704 1.429452 1.537671 1.362875 1.524190 1.324876 1.102309 1.119094 1.297914 1.290061 1.539337 1.622737 1.917196 1.830037 1.587464 1.581216 1.974862 2.005732 1.895878 1.844712 1.855499 1.908728 1.847693 1.738714 2.091331 2.006502 2.609522 2.472050 1.853723 1.879998 1.952007 1.330315 1.494268 1.417600 1.210805 1.040143 1.566058 1.279076 1.335465 1.428547 1.413170 0.967005 1.247060 1.069224 1.809563 1.709426 1.386155 1.999957 1.283797 1.485560 1.736919 1.438027 1.482565 1.429096 1.522031 1.457679 1.465125 2.067171 1.630402 1.488440 1.738516 1.655355 1.967844 2.169344 1.851282 2.509051 1.946906 2.620833 2.321791 2.028043 2.110529 2.513172 2.409619 2.574933 2.878309 2.863089 2.425996 2.677334 2.692623 2.598545 2.571367 2.528155 2.319627 2.556759 2.336358 2.387858 2.257193 2.235181 2.462157 2.549041 2.550287 2.751925 2.690059 2.978011 2.950405 2.830027 2.772879 2.844883 2.860647 2.787567 2.671651 2.844581 2.559070 2.711635 2.663794 2.702486 2.630048 2.671262 2.617408 2.598850 2.722829 2.648770 3.010322 3.282337 3.874420 3.607605 4.181290 5.385208 13.841060 13.881588 13.853960 13.875623 13.928658 13.854718 29.736331 29.755891 57.400855 57.392079 57.401674 57.398051 57.392709 57.395422 57.392961 57.390347 80.072174 80.071939 80.070749 105.843789 495.157698 495.216604 1.341554860155D+03 PT2563S 2018-04-20T06:52:38.000+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 S S O N N N C C C C C C C C H H H H H H H H H H H 0.354861 0.072212 -0.254923 -0.010961 0.038917 0.031980 -0.633593 -0.609526 -0.237708 0.260719 -0.311090 -0.406412 -0.260680 -0.871430 0.235415 0.276029 0.239876 0.262164 0.266169 0.222878 0.262422 0.253432 0.272755 0.294825 0.251668 0.00000 -14.01514 -10.03424 -10.02491 -10.00196 -9.96372 -9.94742 -9.94251 -9.93223 -9.91605 -7.69864 -7.64258 -5.72188 -5.71626 -5.70842 -5.66649 -5.65860 -5.65335 -1.01930 -0.92684 -0.89627 -0.83061 -0.75686 -0.71695 -0.70261 -0.67981 -0.63336 -0.62626 -0.60947 -0.56813 -0.54045 -0.49812 -0.48604 -0.44506 -0.44171 -0.43945 -0.41887 -0.40590 -0.39832 -0.39275 -0.37947 -0.37850 -0.37003 -0.36232 -0.35481 -0.34591 -0.32869 -0.29874 -0.29107 -0.28237 -0.26324 -0.25005 -0.21838 -0.20351 -0.19809 -0.18663 -0.08260 -0.06868 -0.05219 0.00428 0.03431 0.04606 0.05769 0.05789 0.07396 0.08632 0.10578 0.11659 0.12554 0.12779 0.13524 0.13796 0.14476 0.15529 0.16074 0.16892 0.17481 0.17930 0.19309 0.20613 0.21305 0.22840 0.24144 0.24517 0.25340 0.26074 0.26251 0.26760 0.27750 0.28293 0.30520 0.31239 0.31813 0.33176 0.33280 0.34791 0.35542 0.35941 0.36896 0.37911 0.39575 0.40676 0.42010 0.42842 0.44080 0.46726 0.49009 0.50837 0.53677 0.54438 0.54858 0.57110 0.58290 0.59665 0.60587 0.62005 0.64147 0.64262 0.67325 0.67773 0.69016 0.71098 0.73907 0.74696 0.76507 0.80693 0.82499 0.85597 0.87239 0.87640 0.89744 0.91756 0.93469 0.94411 0.98669 1.02048 1.03640 1.06753 1.07890 1.08434 1.09147 1.10034 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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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 0.74108 1.22730 0.97832 1.00732 1.09346 0.82939 1.79646 1.78836 1.80992 0.21101 0.21208 0.20933 0.67694 0.57511 0.84297 0.53563 0.26571 0.91328 0.74104 1.22736 0.97751 1.00909 1.07005 0.85727 1.80514 1.80167 1.78916 0.21055 0.21137 0.21348 0.77548 0.72655 0.56716 0.84495 0.79954 0.34106 1.13230 0.85940 0.94264 0.88841 1.01764 1.20009 1.23015 0.22173 0.38578 0.40448 1.15919 0.83116 0.82704 0.65139 1.00419 1.09517 0.97432 0.12040 0.29519 0.06269 1.15967 0.83035 0.88213 0.72176 0.96972 1.10429 0.88306 -0.09904 0.19236 0.29581 1.15977 0.83031 0.89198 0.73542 1.15689 0.91261 0.85328 0.28555 -0.14687 0.28462 1.17425 0.81439 0.73505 0.70671 0.97287 0.94971 0.76722 0.22957 0.19598 0.08545 1.17427 0.81439 0.73728 0.69370 0.85055 0.89717 0.93848 0.14142 0.17562 0.18063 1.17463 0.81417 0.78621 0.46963 0.80352 0.76779 0.89139 0.16370 0.20143 0.11279 1.17445 0.81409 0.78697 0.24962 0.77375 0.93850 0.80133 -0.05364 0.07797 0.18304 1.17431 0.81418 0.75236 0.50031 0.91949 0.92479 0.79803 0.02882 0.14669 0.24734 1.17443 0.81426 0.77405 0.54447 0.86697 0.89231 0.78546 0.20466 0.08707 0.23999 1.17448 0.81414 0.77685 0.47156 0.92268 0.91756 0.72703 0.14056 0.10154 0.21272 1.17428 0.81432 0.72757 0.81551 0.86861 0.85711 0.96647 0.15566 0.18578 0.26301 0.51041 0.25230 0.50739 0.21274 0.50982 0.25105 0.50519 0.22514 0.50697 0.23254 0.51303 0.26624 0.50791 0.23143 0.51452 0.23013 0.50652 0.22200 0.50298 0.20105 0.50626 0.25177 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 S S O N N N C C C C C C C C H H H H H H H H H H H 0.286333 0.031566 -0.282608 -0.020732 0.059879 0.036425 -0.631194 -0.603517 -0.185267 0.253921 -0.306327 -0.383669 -0.259119 -0.828309 0.237294 0.279866 0.239137 0.269675 0.260488 0.220729 0.260660 0.255351 0.271483 0.295970 0.241966 0.00000 -1.97962830e+00 -3.88830313e-02 1.27345812e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.0317 -0.0988 3.2368 5.9837 -93.3417 -84.0175 -102.4227 -3.6069 -6.9650 0.3337 -0.0810 9.2431 -9.1621 -3.6069 -6.9650 0.3337 -148.9076 -50.7853 76.8488 17.9778 -1.4490 34.7089 -6.7013 -15.4947 20.2453 -1.7992 -3575.8443 -1092.0179 -633.2918 -68.1339 -117.0038 -2.5072 66.2545 -104.4546 73.1036 -751.8327 -713.8342 -327.3381 16.8321 -32.0762 1.0310 0 -1346.1642096 9.384E-9 1.836E-5 -0.0602547,6.8720171,-6.8117625,-2.6816552,-5.1783261,0.2480954 C01 [X(C8H11N3O1S2)] -1.9796283 -0.038883 1.2734581 @ 0.000019841 -0.000012378 -0.000006791 -0.000013092 0.000012729 -0.000024893 0.000040271 -0.000087971 0.000027825 0.000004104 -0.000028796 0.000019447 -0.000010106 0.000004180 -0.000006076 0.000007051 -0.000024122 -0.000004357 0.000014922 -0.000003507 0.000016852 0.000007719 0.000003311 -0.000006464 -0.000043487 0.000078234 -0.000012495 0.000003550 0.000020986 0.000003793 -0.000013995 -0.000009979 0.000005421 -0.000007001 0.000015705 -0.000002259 0.000018186 0.000018728 -0.000001372 -0.000021621 0.000006014 -0.000000615 0.000005675 0.000001960 0.000006990 -0.000003272 -0.000001509 -0.000005779 -0.000004838 0.000007322 -0.000002015 0.000003910 0.000002176 0.000001488 -0.000006264 0.000001026 -0.000002668 0.000000755 0.000002638 0.000002665 -0.000003339 -0.000004190 -0.000001490 -0.000005765 -0.000001834 -0.000004387 0.000000109 -0.000001665 0.000002688 -0.000000389 -0.000003259 -0.000002960 0.000007075 0.000004201 -0.000002545 218.23509999999987 AuxInfo=1/0/N:7,8,14,11,13,10,12,9,6,5,4,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.2,10.2,13.1/rA:25SS1ONN2N2CCC3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;s4;s4;s2s3s4;s3s5;s10;s1s5s6;s6s11;s1;s7;s7;s7;s8;s8;s8;s11;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000299235 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C8H11N3OS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 218.23509999999987 0 1 AuxInfo=1/0/N:7,8,14,11,13,10,12,9,6,5,4,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.2,10.2,13.1/rA:25SS1ONN2N2CCC3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;s4;s4;s2s3s4;s3s5;s10;s1s5s6;s6s11;s1;s7;s7;s7;s8;s8;s8;s11;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24116.inp" -scrdir="/scratch/" chk=000299235-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 000299235 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 32 32 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 2 2 2 0 0 0 0 0 0 0 0 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 (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| 0.000170 0.000043 0.125522 0.034430 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.793725e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1085.9002972629 178 404 178 60 60 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 25 25 25 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 0 218.23509999999987 AuxInfo=1/0/N:7,8,14,11,13,10,12,9,6,5,4,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.2,10.2,13.1/rA:25SS1ONN2N2CCC3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;s4;s4;s2s3s4;s3s5;s10;s1s5s6;s6s11;s1;s7;s7;s7;s8;s8;s8;s11;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.363710 0.000000 5.111075 2.761324 0.000000 6.433069 2.739993 2.294533 0.000000 2.744671 3.330346 2.367811 3.968470 0.000000 2.690099 5.268649 4.170227 6.219146 2.436101 0.000000 6.945758 4.120392 2.698517 1.478288 4.470690 6.572247 0.000000 7.347919 3.084197 3.679976 1.476711 5.116479 7.441861 2.520628 0.000000 5.459611 1.699007 1.433636 1.366619 2.925551 5.083870 2.514926 2.446646 0.000000 3.980906 3.198774 1.404159 3.549033 1.348650 2.767841 3.951970 4.859690 2.465402 0.000000 4.538758 4.249501 2.408892 4.699357 2.430721 2.442619 4.951067 6.040608 3.638868 1.410636 0.000000 1.809995 4.411771 3.594146 5.332579 1.364737 1.368424 5.783068 6.458602 4.250552 2.303229 2.729692 0.000000 3.956405 5.165962 3.671105 5.919249 2.766785 1.364082 6.183922 7.228700 4.799393 2.388548 1.414471 2.313591 0.000000 1.882191 4.652963 4.910061 5.552211 2.882234 4.117863 6.180975 6.193825 4.807791 4.212841 5.240339 2.832630 5.132584 0.000000 7.136208 4.733633 3.554305 2.122634 4.920231 7.110734 1.105463 2.747007 3.250561 4.658670 5.757906 6.198489 6.884676 6.175402 0.000000 6.404967 4.318508 2.210144 2.119307 3.905186 5.791944 1.096889 3.443396 2.623249 3.292235 4.162381 5.126373 5.350005 5.899367 1.795814 0.000000 7.964111 4.738304 3.352541 2.131927 5.397023 7.373532 1.106206 2.851488 3.205277 4.692153 5.508397 6.698440 6.826354 7.257549 1.798086 1.792886 0.000000 7.737968 2.838524 3.975786 2.125158 5.485412 7.690056 3.329445 1.103014 2.672888 5.125723 6.195993 6.787655 7.402682 6.668086 3.757511 4.169836 3.472094 0.000000 7.001831 3.151150 4.149333 2.135929 5.092694 7.493244 3.173945 1.105387 2.844029 5.126991 6.426154 6.374529 7.480238 5.635165 3.113142 4.014816 3.727901 1.782091 0.000000 8.242796 4.164932 4.382610 2.107037 5.978128 8.297393 2.532555 1.102077 3.340365 5.654436 6.784817 7.336192 8.024468 7.063290 2.548062 3.607077 2.552569 1.805843 1.804546 0.000000 5.628768 4.632481 2.657030 4.855387 3.413881 3.435417 5.003606 6.193675 3.917248 2.190040 1.090449 3.819904 2.205128 6.271274 5.928534 4.229395 5.349835 6.263942 6.745874 6.847437 0.000000 4.779529 6.107904 4.585288 6.869609 3.860921 2.089886 7.070534 8.194383 5.764390 3.401723 2.189271 3.294841 1.094840 6.124372 7.814343 6.195972 7.624871 8.319304 8.504956 8.964551 2.569229 0.000000 2.482298 4.782752 4.624518 5.103483 2.845232 4.385619 5.521891 5.802828 4.574159 4.100317 5.224152 3.072836 5.271405 1.098783 5.389818 5.226008 6.622672 6.435439 5.263503 6.557799 6.209086 6.295273 0.000000 2.476155 3.701086 4.457540 4.958513 2.691458 4.243768 5.811671 5.482857 4.128141 3.898058 5.011258 2.943767 5.088713 1.098946 5.906611 5.654627 6.843716 5.829985 4.923723 6.433782 5.977892 6.114271 1.797986 0.000000 2.419484 5.506105 5.992657 6.482636 3.972840 4.969936 7.131986 6.981523 5.798953 5.306161 6.297494 3.778882 6.087282 1.101195 7.031858 6.908523 8.217591 7.450334 6.302645 7.834750 7.340975 7.029915 1.812816 1.814850 0.000000 C8H11N3OS2 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 0 218.23509999999987 AuxInfo=1/0/N:7,8,14,11,13,10,12,9,6,5,4,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.2,10.2,13.1/rA:25SS1ONN2N2CCC3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;s4;s4;s2s3s4;s3s5;s10;s1s5s6;s6s11;s1;s7;s7;s7;s8;s8;s8;s11;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.8292963 0.3274845 0.2800641 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= 6555 NPrTT= 32203 LenC2= 5883 LenP2D= 18761. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 2.43D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 172 172 172 172 172 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1345.94202407282 -1345.94889464860 -0.006870575777 -1346.11997816876 -0.171083520167 -1346.10289543871 0.017082730048 -1346.15032542783 -0.047429989118 -1346.16394763266 -0.013622204832 -1346.16416219450 -0.000214561836 -1346.16420610368 -0.000043909177 -1346.16421795145 -0.000011847776 -1346.16416228168 0.000055669775 -1346.16416114422 0.000001137455 -1346.16416275564 -0.000001611412 -1346.16416291377 -0.000000158139 -1346.16416296310 -0.000000049327 -1346.16416296484 -0.000000001740 -1346.16416296507 -0.000000000225 -1346.16416296507 -0.000000000005 -1346.16416296510 -0.000000000029 -1346.16416297 18 1.341555162882e+03 -5.346402315506e+03 1.572782692396e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890006. IVT= 116080 IEndB= 116080 NGot= 939524096 MDV= 812501671 LenX= 812501671 LenY= 812469546 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= 15931 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129781496. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 9.08D-15 1.28D-09 XBig12= 3.41D+02 1.08D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 9.08D-15 1.28D-09 XBig12= 1.56D+02 2.15D+00. 75 vectors produced by pass 2 Test12= 9.08D-15 1.28D-09 XBig12= 7.56D-01 9.90D-02. 75 vectors produced by pass 3 Test12= 9.08D-15 1.28D-09 XBig12= 6.49D-04 3.17D-03. 55 vectors produced by pass 4 Test12= 9.08D-15 1.28D-09 XBig12= 9.62D-08 5.74D-05. 10 vectors produced by pass 5 Test12= 9.08D-15 1.28D-09 XBig12= 1.33D-11 4.57D-07. 3 vectors produced by pass 6 Test12= 9.08D-15 1.28D-09 XBig12= 2.34D-15 6.33D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 368 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 181.188 -0.187 160.061 12.332 0.395 105.553 323.159 -18.132 311.888 42.909 -13.295 213.173 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1122.300S 2018-04-20T06:57:32.000+02:00 -88.09750 -88.04045 -18.82849 -14.06667 -14.02144 -14.01514 -10.03422 -10.02491 -10.00197 -9.96372 -9.94742 -9.94250 -9.93222 -9.91606 -7.69864 -7.64256 -5.72188 -5.71626 -5.70842 -5.66647 -5.65858 -5.65333 -1.01929 -0.92684 -0.89626 -0.83061 -0.75686 -0.71694 -0.70260 -0.67981 -0.63335 -0.62626 -0.60946 -0.56812 -0.54045 -0.49811 -0.48604 -0.44505 -0.44170 -0.43945 -0.41887 -0.40590 -0.39832 -0.39275 -0.37947 -0.37850 -0.37003 -0.36232 -0.35480 -0.34591 -0.32868 -0.29874 -0.29106 -0.28236 -0.26323 -0.25005 -0.21837 -0.20350 -0.19808 -0.18662 -0.08260 -0.06868 -0.05218 0.00428 0.03431 0.04607 0.05770 0.05790 0.07397 0.08633 0.10578 0.11660 0.12555 0.12780 0.13523 0.13797 0.14477 0.15531 0.16076 0.16892 0.17483 0.17933 0.19311 0.20614 0.21307 0.22840 0.24141 0.24520 0.25340 0.26073 0.26250 0.26761 0.27749 0.28294 0.30521 0.31244 0.31815 0.33173 0.33282 0.34790 0.35543 0.35947 0.36898 0.37917 0.39577 0.40675 0.42009 0.42845 0.44081 0.46726 0.49009 0.50838 0.53679 0.54442 0.54857 0.57111 0.58290 0.59668 0.60592 0.62006 0.64148 0.64264 0.67325 0.67771 0.69013 0.71096 0.73908 0.74694 0.76506 0.80695 0.82498 0.85598 0.87239 0.87639 0.89747 0.91750 0.93466 0.94412 0.98672 1.02051 1.03640 1.06754 1.07891 1.08435 1.09148 1.10035 1.11153 1.14904 1.17685 1.19899 1.25202 1.30193 1.36397 1.41445 1.42500 1.72800 5.11601 5.12666 5.14942 5.19196 5.19944 5.20508 7.39529 7.43710 22.34101 22.38377 22.43040 22.48993 22.51293 22.54666 22.55403 22.66049 31.44642 31.49389 31.52952 41.51625 191.63783 191.68675 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 S S O N N N C C C C C C C C H H H H H H H H H H H 0.286445 0.031625 -0.282661 -0.020909 0.059744 0.036417 -0.631241 -0.603349 -0.185120 0.254057 -0.306296 -0.383808 -0.259131 -0.828326 0.237302 0.279878 0.239156 0.269628 0.260432 0.220700 0.260666 0.255357 0.271481 0.295986 0.241966 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 S S O N N N C C C C C C C C 0.286445 0.031625 -0.282661 -0.020909 0.059744 0.036417 0.125094 0.147411 -0.185120 0.254057 -0.045630 -0.383808 -0.003773 -0.018893 0.00000 -1.92459051e+00 2.67482397e-01 -1.32865923e+00 1.81187979e+02 -1.87350022e-01 1.60061216e+02 1.23315331e+01 3.94665078e-01 1.05553294e+02 -13.7177 -5.0972 -3.0143 -0.0017 -0.0016 0.0015 21.5585 26.9225 27.3536 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.9588 26.8835 27.3217 61.9779 84.0480 99.0781 118.0334 126.6600 161.4977 174.5909 207.7890 231.7386 253.8203 318.4474 326.2935 382.6659 423.7106 432.2435 449.3780 505.8707 544.8104 601.0581 625.0867 659.7176 676.3057 720.7114 767.2467 835.3600 867.5101 928.0255 945.2986 963.0277 982.2703 997.6904 1028.6339 1053.5602 1063.3706 1090.1780 1137.5119 1160.0227 1186.4809 1228.9353 1255.6748 1260.9909 1300.9019 1352.0955 1385.3612 1401.5777 1426.1521 1436.4892 1450.1438 1453.5454 1462.3867 1476.0713 1484.3384 1506.8591 1524.8369 1542.6556 2981.6204 2990.1895 3022.4660 3059.1035 3077.5797 3110.4475 3147.6088 3151.8346 3154.0398 3154.6727 3204.3913 1.2135 4.0548 4.4772 5.6968 3.9492 2.6047 1.2147 1.1735 4.6386 3.1995 7.0748 4.7474 3.2865 5.8646 3.8835 9.3739 3.8872 4.0036 5.3960 4.8850 9.6396 8.0814 7.6369 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