Gaussian 09 GINC-KIMIK2069 CBGUSER 000206039 EM64L-G09RevD.01 15-Nov-2017 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 175.08246099999997 0 1 AuxInfo=1/0/N:8,9,10,7,6,3,4,5,2,1/E:(6,7)/CRV:3.3,4.2,8.1,9.4/rA:19SP4OOO1NN2CCC3HHHHHHHHH/rB:s1;s2;s2;s2;;;;s1s8;s6s7s8;s9;s9;s8;s8;s6;s6;s3;s4;s7;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11710.inp" -scrdir="/scratch/" chk=000206039.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 000206039 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 31 16 16 16 14 14 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 2 2 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 2 3 4 6 6 6 7 7 8 8 8 8 9 9 2 9 3 4 5 17 18 10 15 16 10 19 9 10 13 14 11 12 2.0508 1.8422 1.658 1.6673 1.4706 0.9922 0.9924 1.4219 1.0161 1.0078 1.2945 1.014 1.5201 1.5194 1.1139 1.1156 1.1109 1.1113 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 3 3 4 2 2 10 10 15 10 9 9 9 10 10 13 1 1 1 8 8 11 6 6 7 1 2 2 2 2 2 2 3 4 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 9 3 4 5 4 5 5 17 18 15 16 16 19 10 13 14 13 14 14 8 11 12 11 12 12 7 8 8 102.9796 100.3219 102.6075 120.7455 98.826 117.0269 114.0284 117.4586 116.8486 117.786 118.0494 112.8398 120.1851 110.232 113.021 110.2877 110.0205 108.8515 104.2134 110.9793 105.0685 110.6837 111.3118 112.7568 105.6488 126.1322 114.5604 119.1991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 2 2 2 1 4 5 1 3 5 15 15 16 16 19 19 10 10 10 13 13 13 14 14 14 9 9 13 13 14 14 1 1 1 1 1 1 2 2 2 2 2 2 6 6 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 2 9 9 9 3 3 3 4 4 4 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 3 4 5 8 11 12 17 17 17 18 18 18 7 8 7 8 6 8 1 11 12 1 11 12 1 11 12 6 7 6 7 6 7 40.3386 -61.2304 170.5608 81.7062 -157.8733 -44.2803 152.0995 -103.2573 19.5486 -136.9561 120.3035 -4.6358 165.1894 -18.6516 24.1213 -159.7196 -3.4085 -179.4063 -139.2633 104.0919 -14.4387 -15.687 -132.3318 109.1376 100.5126 -16.1323 -134.6629 98.6949 -84.8585 -26.6071 149.8395 -140.2195 36.2271 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 89 114 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 19 19 19 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= 3741 NPrTT= 18001 LenC2= 3475 LenP2D= 11364. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 5.60D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00180 0.00238 0.00309 0.00353 0.00962 0.01240 0.01484 0.02537 0.03241 0.04542 0.04783 0.05251 0.05435 0.06884 0.09345 0.11265 0.11772 0.12849 0.13207 0.13248 0.15062 0.15661 0.15862 0.16004 0.16775 0.17175 0.18651 0.19127 0.21870 0.22221 0.23798 0.24387 0.25273 0.27795 0.31310 0.31718 0.32169 0.32535 0.32561 0.33008 0.37184 0.40026 0.44556 0.44997 0.46441 0.48483 0.49098 0.50342 0.69903 0.72148 0.79527 RFO step: Lambda=-5.82188648D-08. 1 2 0.00117517 0.00000078 0.00000051 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 4.25940 3.62562 3.25631 3.34137 2.99677 1.87528 1.87471 2.64009 1.94115 1.92456 2.48865 1.97145 2.92540 2.88764 2.08686 2.07851 2.08308 2.08070 1.71386 1.74178 1.88676 2.05685 1.67536 2.08967 1.96471 2.01146 1.97680 2.10160 2.10200 2.07940 1.97700 1.93632 1.91902 1.93107 1.90351 1.88418 1.88864 1.98027 1.80275 1.85187 1.95839 1.97058 1.88874 2.23619 1.97855 2.06826 0.92944 -0.81004 -3.06162 1.52221 -2.63644 -0.65136 -2.96033 -1.04773 1.05168 -1.76410 2.73231 0.53836 -3.12103 0.04150 0.04141 -3.07924 0.01366 3.13337 -2.55536 1.69267 -0.44746 -0.44824 -2.48340 1.65966 1.63699 -0.39817 -2.53829 1.32173 -1.80112 -0.79455 2.36579 -2.84285 0.31749 -0.00005 0.00001 0.00001 -0.00006 0.00010 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00005 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00001 -0.00005 0.00002 -0.00001 -0.00002 0.00003 -0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00033 0.00012 0.00000 -0.00006 -0.00003 -0.00001 0.00000 -0.00004 0.00003 -0.00001 0.00004 0.00002 -0.00002 0.00004 0.00003 0.00000 0.00001 -0.00001 0.00013 -0.00006 -0.00004 0.00004 -0.00005 0.00007 0.00001 0.00002 0.00010 0.00009 -0.00008 0.00001 -0.00010 0.00028 -0.00002 -0.00004 0.00003 -0.00021 -0.00004 0.00000 -0.00022 0.00002 0.00006 0.00006 0.00006 -0.00005 0.00017 -0.00012 -0.00043 -0.00035 -0.00036 0.00032 0.00024 0.00023 0.00111 0.00105 0.00105 0.00019 0.00027 0.00021 0.00098 0.00096 -0.00050 -0.00052 0.00021 0.00023 0.00104 0.00128 0.00111 0.00124 0.00148 0.00131 0.00115 0.00139 0.00122 -0.00108 -0.00110 -0.00125 -0.00126 -0.00110 -0.00111 -0.00016 0.00005 0.00007 -0.00017 0.00011 0.00000 -0.00002 -0.00002 -0.00003 0.00000 0.00005 0.00004 -0.00001 -0.00004 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00009 -0.00019 0.00010 -0.00001 -0.00013 0.00010 -0.00007 0.00020 -0.00011 0.00005 0.00006 -0.00002 0.00000 0.00002 0.00009 -0.00010 -0.00003 0.00002 0.00007 0.00007 -0.00012 -0.00001 0.00004 -0.00006 0.00003 -0.00004 0.00001 -0.00040 -0.00038 -0.00042 0.00003 0.00010 0.00002 0.00076 0.00058 0.00064 -0.00105 -0.00110 -0.00099 0.00010 -0.00004 -0.00008 -0.00023 -0.00003 0.00013 0.00018 0.00005 0.00010 0.00006 -0.00007 -0.00002 0.00015 0.00003 0.00008 -0.00013 -0.00026 -0.00008 -0.00021 -0.00003 -0.00016 -0.00050 0.00017 0.00007 -0.00023 0.00009 -0.00001 -0.00002 -0.00006 0.00000 0.00000 0.00009 0.00006 -0.00003 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00012 0.00003 -0.00023 0.00014 -0.00006 -0.00005 0.00011 -0.00005 0.00030 -0.00002 -0.00003 0.00007 -0.00012 0.00027 -0.00001 0.00005 -0.00008 -0.00024 -0.00002 0.00007 -0.00015 -0.00010 0.00005 0.00010 0.00001 -0.00002 0.00013 -0.00011 -0.00083 -0.00073 -0.00078 0.00035 0.00035 0.00025 0.00187 0.00163 0.00170 -0.00086 -0.00083 -0.00078 0.00108 0.00092 -0.00058 -0.00074 0.00018 0.00036 0.00122 0.00134 0.00122 0.00130 0.00141 0.00129 0.00131 0.00142 0.00130 -0.00121 -0.00136 -0.00133 -0.00147 -0.00113 -0.00128 4.25891 3.62579 3.25638 3.34114 2.99685 1.87527 1.87469 2.64003 1.94115 1.92456 2.48874 1.97151 2.92537 2.88763 2.08689 2.07852 2.08309 2.08069 1.71398 1.74181 1.88653 2.05698 1.67531 2.08962 1.96482 2.01140 1.97710 2.10159 2.10197 2.07947 1.97689 1.93660 1.91902 1.93112 1.90343 1.88394 1.88862 1.98034 1.80259 1.85177 1.95844 1.97068 1.88875 2.23617 1.97868 2.06816 0.92861 -0.81077 -3.06240 1.52256 -2.63609 -0.65111 -2.95846 -1.04610 1.05337 -1.76495 2.73148 0.53758 -3.11995 0.04242 0.04083 -3.07999 0.01384 3.13373 -2.55414 1.69400 -0.44624 -0.44694 -2.48198 1.66096 1.63830 -0.39675 -2.53699 1.32051 -1.80248 -0.79587 2.36432 -2.84398 0.31621 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000097 0.000021 0.005109 0.001175 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.997895e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 2 3 4 6 6 6 7 7 8 8 8 8 9 9 2 9 3 4 5 17 18 10 15 16 10 19 9 10 13 14 11 12 2.254 1.9186 1.7232 1.7682 1.5858 0.9924 0.9921 1.3971 1.0272 1.0184 1.3169 1.0432 1.5481 1.5281 1.1043 1.0999 1.1023 1.1011 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 1 1 1 3 3 4 2 2 10 10 15 10 9 9 9 10 10 13 1 1 1 8 8 11 6 6 7 1 2 2 2 2 2 2 3 4 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 9 3 4 5 4 5 5 17 18 15 16 16 19 10 13 14 13 14 14 8 11 12 11 12 12 7 8 8 98.1969 99.7965 108.1033 117.8488 95.9912 119.7292 112.5695 115.2479 113.2621 120.413 120.4356 119.1407 113.2738 110.9432 109.952 110.6422 109.0631 107.9556 108.2112 113.4612 103.2897 106.1042 112.2073 112.906 108.2169 128.1243 113.3626 118.5028 -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|-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 9 9 9 2 2 2 1 4 5 1 3 5 15 15 16 16 19 19 10 10 10 13 13 13 14 14 14 9 9 13 13 14 1 1 1 1 1 1 2 2 2 2 2 2 6 6 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 2 9 9 9 3 3 3 4 4 4 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 10 10 10 10 10 3 4 5 8 11 12 17 17 17 18 18 18 7 8 7 8 6 8 1 11 12 1 11 12 1 11 12 6 7 6 7 6 53.2531 -46.4118 -175.4179 87.2162 -151.0569 -37.3203 -169.6143 -60.0307 60.2568 -101.0753 156.55 30.8458 -178.822 2.3778 2.3725 -176.4276 0.7826 179.5292 -146.4116 96.9826 -25.6375 -25.6824 -142.2881 95.0918 93.7925 -22.8132 -145.4333 75.7293 -103.1966 -45.5242 135.5499 -162.8834 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 175.08246099999997 AuxInfo=1/0/N:8,9,10,7,6,3,4,5,2,1/E:(6,7)/CRV:3.3,4.2,8.1,9.4/rA:19SP4OOO1NN2CCC3HHHHHHHHH/rB:s1;s2;s2;s2;;;;s1s8;s6s7s8;s9;s9;s8;s8;s6;s6;s3;s4;s7;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.050823 0.000000 2.858894 1.657984 0.000000 2.911811 1.667346 2.525327 0.000000 3.074478 1.470644 2.669771 2.634341 0.000000 4.464570 4.149276 3.799617 3.080218 5.478837 0.000000 4.931493 5.503321 4.998578 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74107 1.22730 0.97794 1.00762 1.08360 0.85437 1.79337 1.79557 1.80832 0.21093 0.21069 0.20904 0.64578 0.67216 0.83032 0.42308 0.56999 0.86872 0.74223 1.22734 0.95280 1.02835 1.03051 0.30062 1.83461 1.83212 1.82954 0.16381 0.16347 0.16576 0.61247 0.61076 0.55840 0.18638 0.37913 0.33184 1.13226 0.85961 0.92686 0.93827 1.19116 1.23769 1.05081 0.50586 0.50808 0.33286 1.13226 0.85963 0.92387 0.94146 1.16485 1.10796 1.20705 0.50971 0.38781 0.47779 1.13255 0.85913 0.96062 0.98208 1.02665 1.18150 1.18709 0.30416 0.46708 0.48119 1.15922 0.83117 0.83274 0.74105 1.02938 0.96844 1.11898 0.28491 0.21396 0.43967 1.15969 0.83054 0.87961 0.74293 0.92753 1.11401 0.91917 0.13827 0.34806 0.27386 1.17424 0.81421 0.72747 0.62537 0.90707 0.89706 0.88309 0.12617 0.13271 0.13083 1.17433 0.81417 0.72335 0.79510 0.76233 0.95597 0.93146 0.08855 0.27512 0.19085 1.17459 0.81418 0.78462 0.27151 0.87495 0.82642 0.79171 0.05515 0.12967 0.18153 0.50423 0.18730 0.49916 0.17297 0.50325 0.23733 0.50479 0.23571 0.48963 0.15033 0.50586 0.20570 0.46096 0.12797 0.46020 0.12655 0.51245 0.27070 -0.5042 -3.8902 1.4442 4.1802 -94.8794 -66.1572 -69.2214 1.5722 -0.1723 -3.4809 -18.1268 10.5955 7.5313 1.5722 -0.1723 -3.4809 75.6068 -39.2495 4.4470 14.2480 -39.5478 16.6553 2.6322 -20.5758 3.2088 -11.0900 -2269.8906 -546.5963 -233.1966 -57.1012 11.1815 76.5310 16.5386 -26.8113 6.4461 -390.8525 -313.2880 -126.5830 -36.3407 19.3021 39.3721 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 175.08246099999997 AuxInfo=1/0/N:8,9,10,7,6,3,4,5,2,1/E:(6,7)/CRV:3.3,4.2,8.1,9.4/rA:19SP4OOO1NN2CCC3HHHHHHHHH/rB:s1;s2;s2;s2;;;;s1s8;s6s7s8;s9;s9;s8;s8;s6;s6;s3;s4;s7;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.253978 0.000000 3.061279 1.723164 0.000000 3.268589 1.768179 2.594569 0.000000 3.306772 1.585821 2.862578 2.791715 0.000000 4.484535 4.188666 4.052505 2.992581 5.621142 0.000000 5.192340 5.862832 5.733580 5.050026 7.383698 2.440879 0.000000 2.905587 3.852840 4.248439 3.388065 5.277912 2.445395 2.447435 0.000000 1.918597 3.161418 3.253856 3.390789 4.643547 3.125132 3.396607 1.548053 0.000000 4.181819 4.604960 4.601425 3.735047 6.105060 1.397077 1.316937 1.528071 2.534275 0.000000 2.422489 4.066169 4.005297 4.482226 5.474961 3.959082 3.617105 2.213936 1.102320 3.120390 0.000000 2.462780 2.970100 2.519647 3.168617 4.532581 2.799426 3.525152 2.221630 1.101057 2.611514 1.785018 0.000000 2.848061 3.449311 4.235397 2.768753 4.704042 2.612598 3.238783 1.104320 2.186938 2.157965 3.045960 2.798523 0.000000 3.418294 4.767803 5.237022 4.406213 6.114196 3.341669 2.522169 1.099902 2.192433 2.140339 2.387124 3.065546 1.785640 0.000000 3.996421 3.320989 3.368333 1.985407 4.673300 1.027214 3.338672 2.575864 3.043537 2.111864 4.047031 2.688047 2.403570 3.611751 0.000000 5.442277 4.977344 4.623147 3.709126 6.368439 1.018433 2.730876 3.397454 4.025265 2.104888 4.775698 3.555423 3.607415 4.207099 1.763868 0.000000 4.007669 2.326542 0.992353 2.784713 3.174458 4.236376 6.165465 4.915894 4.085837 5.035018 4.876309 3.251760 4.846714 5.960889 3.518951 4.628062 0.000000 3.788455 2.344390 3.479694 0.992052 2.889396 3.576624 5.589506 3.882393 4.117234 4.292527 5.203903 4.060531 3.034122 4.798191 2.597301 4.263517 3.610334 0.000000 6.049681 6.464826 6.171209 5.504550 7.986688 2.595515 1.043246 3.367338 4.236832 1.976968 4.495669 4.154766 4.056846 3.550918 3.609444 2.472878 6.462148 6.048018 0.000000 1.6537282 0.5616516 0.4806868 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= 131 131 131 131 131 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 3741 NPrTT= 18001 LenC2= 3441 LenP2D= 11170. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 5.43D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 131 131 131 131 131 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1192.96522986492 -1192.29747089760 0.667758967322 -1193.08622186324 -0.788750965640 -1193.18608130789 -0.099859444646 -1193.40480537135 -0.218724063463 -1193.44369584700 -0.038890475649 -1193.44989140797 -0.006195560973 -1193.45053585922 -0.000644451247 -1193.45066664511 -0.000130785889 -1193.45067141950 -0.000004774387 -1193.45068896152 -0.000017542021 -1193.45068844133 0.000000520183 -1193.45068918604 -0.000000744707 -1193.45068920044 -0.000000014404 -1193.45068921354 -0.000000013094 -1193.45068921416 -0.000000000618 -1193.45068921426 -0.000000000099 -1193.45068921427 -0.000000000016 -1193.45068921428 -0.000000000012 -1193.45068921 19 1.190333188530e+03 -4.407345343670e+03 1.231201865908e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214719. IVT= 74064 IEndB= 74064 NGot= 402653184 MDV= 361668586 LenX= 361668586 LenY= 361650189 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.98348725e-01 -1.53053142e+00 5.68209294e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 15 8 8 8 7 7 6 6 6 1 1 1 1 1 1 1 1 1 -0.002074223 0.062902560 -0.016352435 0.081015417 -0.000906540 0.014263612 0.006090533 -0.012059699 0.041774692 0.015907002 -0.036725964 -0.024368315 -0.132319173 -0.013215059 -0.014481929 -0.004341562 0.015528197 0.002559448 0.006426775 0.029526835 -0.001548472 0.015315785 -0.004489567 -0.021854278 0.014255424 0.006552466 0.017950062 -0.003292462 -0.024238864 -0.010422246 -0.004276426 -0.003607425 -0.002219073 -0.004848940 0.000658572 -0.007548116 0.000732777 0.001023930 0.009057754 -0.001859701 -0.004813458 0.007372580 -0.009560857 0.003263036 -0.007786520 0.011144806 -0.007952176 0.006849244 0.003552078 0.002348407 -0.001107437 0.002520321 0.002967299 0.000011480 0.005612424 -0.016762550 0.007849948 0.132319173 0.025577332 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1193.49285904952 -1193.49286857329 -0.000009523773 -1193.49286776349 0.000000809802 -1193.49286874189 -0.000000978396 -1193.49286875558 -0.000000013690 -1193.49286876694 -0.000000011359 -1193.49286876855 -0.000000001616 -1193.49286876866 -0.000000000112 -1193.49286876867 -0.000000000010 -1193.49286877 9 1.189279559111e+03 -4.340968011519e+03 1.198595437305e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214719. IVT= 74064 IEndB= 74064 NGot= 402653184 MDV= 361668586 LenX= 361668586 LenY= 361650189 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.125446 -76.531904 -18.828684 -18.822018 -18.779909 -14.008142 -13.962348 -9.975856 -9.952382 -9.914343 -7.725609 -6.501911 -5.749869 -5.744084 -5.734194 -4.718469 -4.718338 -4.717166 -0.999945 -0.959703 -0.911304 -0.860922 -0.769651 -0.751293 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74115 1.22718 0.97969 1.00693 1.09517 0.88853 1.79192 1.79207 1.80841 0.21184 0.21262 0.20968 0.61498 0.60288 0.82235 0.44292 0.61316 0.89450 0.74234 1.22719 0.95523 1.02691 1.03661 0.42077 1.83086 1.82893 1.82770 0.16460 0.16537 0.16653 0.57230 0.54641 0.52273 0.20303 0.38696 0.31722 1.13240 0.85949 0.93966 0.95227 1.27591 1.12295 1.02985 0.55996 0.41265 0.37360 1.13239 0.85954 0.93452 0.95462 1.18906 1.12580 1.11079 0.54890 0.45345 0.41053 1.13277 0.85899 0.97376 1.00153 0.95689 1.18171 1.15740 0.33872 0.48510 0.48238 1.15911 0.83133 0.81985 0.72973 1.00916 0.99081 1.14135 0.26401 0.23749 0.47631 1.15986 0.83035 0.89182 0.77717 0.92751 1.05216 0.92688 0.14706 0.31411 0.31200 1.17427 0.81419 0.73046 0.62085 0.90040 0.89778 0.88094 0.11145 0.14727 0.12599 1.17441 0.81417 0.72316 0.80082 0.75394 0.94969 0.90933 0.12352 0.27117 0.17756 1.17457 0.81419 0.78463 0.25362 0.89145 0.82207 0.77996 0.03252 0.13577 0.19258 0.50713 0.19157 0.50447 0.16771 0.50884 0.26670 0.50966 0.22485 0.47612 0.13423 0.49568 0.19893 0.46632 0.12947 0.46605 0.12988 0.50600 0.29033 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S P O O O N N C C C H H H H H H H H H 0.044021 1.058335 -0.658735 -0.719610 -0.569253 -0.659154 -0.338925 -0.403600 -0.697776 0.118619 0.301303 0.327826 0.224464 0.265490 0.389651 0.305392 0.404210 0.404073 0.203668 0.00000 1.41288022e-01 -1.57615756e+00 3.16061194e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3591 -4.0062 0.8033 4.1017 -100.5797 -66.4762 -71.0497 -0.8636 0.9582 -3.0896 -21.2112 12.8923 8.3188 -0.8636 0.9582 -3.0896 78.8961 -42.0284 -3.9250 26.1396 -45.2210 26.7372 11.7529 -27.1389 4.5469 -3.1722 -2613.0333 -593.0114 -257.0041 -82.2818 22.3467 59.2486 25.4392 7.9955 19.4011 -418.6807 -381.6828 -126.9913 -31.2204 17.0569 46.5238 0 -1193.4928688 9.884E-9 2.995E-5 -15.7699726,9.5851377,6.1848349,-0.6420698,0.7124116,-2.2970334 C01 [X(C3H9N2O3P1S1)] 0.141288 -1.5761576 0.3160612 @ -0.000025892 -0.000049372 0.000003089 0.000137415 -0.000003730 -0.000026287 -0.000011400 -0.000003740 0.000019451 -0.000026395 0.000079985 0.000010162 -0.000097704 -0.000001926 -0.000015320 -0.000006152 0.000003918 0.000007346 0.000035276 0.000033832 -0.000008524 -0.000008502 0.000020280 0.000015148 0.000020659 -0.000012089 -0.000002088 -0.000064655 -0.000031773 -0.000004948 0.000002576 -0.000004712 0.000009080 -0.000005927 0.000004701 0.000004267 0.000003921 -0.000002188 -0.000000635 0.000011320 -0.000003453 0.000007332 0.000007601 0.000010149 -0.000007091 0.000000842 0.000000024 -0.000010001 0.000006335 -0.000006701 -0.000009557 0.000009911 -0.000009112 -0.000000642 0.000010771 -0.000024094 0.000009219 175.08246099999997 AuxInfo=1/0/N:8,9,10,7,6,3,4,5,2,1/E:(6,7)/CRV:3.3,4.2,8.1,9.4/rA:19SP4OOO1NN2CCC3HHHHHHHHH/rB:s1;s2;s2;s2;;;;s1s8;s6s7s8;s9;s9;s8;s8;s6;s6;s3;s4;s7;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000206039 EM64L-G09RevD.01 15-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C3H9N2O3PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 175.08246099999997 0 1 AuxInfo=1/0/N:8,9,10,7,6,3,4,5,2,1/E:(6,7)/CRV:3.3,4.2,8.1,9.4/rA:19SP4OOO1NN2CCC3HHHHHHHHH/rB:s1;s2;s2;s2;;;;s1s8;s6s7s8;s9;s9;s8;s8;s6;s6;s3;s4;s7;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25994.inp" -scrdir="/scratch/" chk=000206039-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 000206039 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 31 16 16 16 14 14 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 2 2 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000232 0.000067 0.090740 0.024263 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.652119e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 759.6001414857 134 300 134 48 48 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 175.08246099999997 AuxInfo=1/0/N:8,9,10,7,6,3,4,5,2,1/E:(6,7)/CRV:3.3,4.2,8.1,9.4/rA:19SP4OOO1NN2CCC3HHHHHHHHH/rB:s1;s2;s2;s2;;;;s1s8;s6s7s8;s9;s9;s8;s8;s6;s6;s3;s4;s7;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.253978 0.000000 3.061278 1.723164 0.000000 3.268589 1.768179 2.594569 0.000000 3.306772 1.585822 2.862579 2.791715 0.000000 4.484535 4.188666 4.052505 2.992581 5.621143 0.000000 5.192340 5.862832 5.733580 5.050025 7.383698 2.440879 0.000000 2.905586 3.852839 4.248439 3.388065 5.277912 2.445396 2.447435 0.000000 1.918597 3.161418 3.253856 3.390789 4.643548 3.125133 3.396607 1.548053 0.000000 4.181819 4.604959 4.601424 3.735046 6.105059 1.397077 1.316937 1.528071 2.534274 0.000000 2.422489 4.066170 4.005298 4.482226 5.474963 3.959083 3.617105 2.213936 1.102320 3.120390 0.000000 2.462780 2.970100 2.519647 3.168617 4.532582 2.799426 3.525152 2.221629 1.101056 2.611513 1.785018 0.000000 2.848061 3.449311 4.235397 2.768753 4.704043 2.612598 3.238782 1.104320 2.186938 2.157965 3.045960 2.798522 0.000000 3.418295 4.767804 5.237023 4.406213 6.114197 3.341670 2.522169 1.099902 2.192434 2.140339 2.387125 3.065546 1.785640 0.000000 3.996421 3.320989 3.368333 1.985407 4.673300 1.027214 3.338673 2.575864 3.043537 2.111864 4.047032 2.688046 2.403570 3.611752 0.000000 5.442277 4.977344 4.623147 3.709126 6.368439 1.018433 2.730876 3.397454 4.025266 2.104889 4.775698 3.555423 3.607415 4.207099 1.763869 0.000000 4.007669 2.326543 0.992353 2.784713 3.174459 4.236376 6.165464 4.915894 4.085837 5.035018 4.876309 3.251760 4.846714 5.960890 3.518950 4.628062 0.000000 3.788454 2.344390 3.479694 0.992052 2.889396 3.576625 5.589505 3.882393 4.117234 4.292527 5.203903 4.060531 3.034122 4.798191 2.597302 4.263517 3.610334 0.000000 6.049681 6.464826 6.171209 5.504550 7.986688 2.595515 1.043245 3.367338 4.236832 1.976968 4.495669 4.154765 4.056845 3.550918 3.609444 2.472878 6.462148 6.048018 0.000000 C3H9N2O3PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 175.08246099999997 AuxInfo=1/0/N:8,9,10,7,6,3,4,5,2,1/E:(6,7)/CRV:3.3,4.2,8.1,9.4/rA:19SP4OOO1NN2CCC3HHHHHHHHH/rB:s1;s2;s2;s2;;;;s1s8;s6s7s8;s9;s9;s8;s8;s6;s6;s3;s4;s7;/rC:;;;;;;;;;;;;;;;;;;; 1.6537282 0.5616516 0.4806868 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= 3741 NPrTT= 18001 LenC2= 3441 LenP2D= 11170. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 5.43D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 132 132 132 132 132 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1192.98489729793 -1192.05914525260 0.925752045329 -1192.96919397064 -0.910048718045 -1193.29387326527 -0.324679294630 -1193.43511616798 -0.141242902710 -1193.48252131570 -0.047405147718 -1193.49039979891 -0.007878483205 -1193.49269360404 -0.002293805136 -1193.49296658657 -0.000272982530 -1193.49298926019 -0.000022673619 -1193.49299352594 -0.000004265747 -1193.49286537413 0.000128151805 -1193.49286465416 0.000000719977 -1193.49286562401 -0.000000969854 -1193.49286561239 0.000000011617 -1193.49286567875 -0.000000066359 -1193.49286568362 -0.000000004869 -1193.49286568389 -0.000000000274 -1193.49286568395 -0.000000000053 -1193.49286568395 0.000000000001 -1193.49286568 20 1.189279554394e+03 -4.340967806617e+03 1.198595245053e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214939. IVT= 74284 IEndB= 74284 NGot= 939524096 MDV= 898539278 LenX= 898539278 LenY= 898520881 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= 9045 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42146426. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 6.88D-15 1.67D-09 XBig12= 2.53D+02 6.69D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 6.88D-15 1.67D-09 XBig12= 1.24D+02 3.34D+00. 57 vectors produced by pass 2 Test12= 6.88D-15 1.67D-09 XBig12= 8.78D-01 1.40D-01. 57 vectors produced by pass 3 Test12= 6.88D-15 1.67D-09 XBig12= 6.82D-04 2.97D-03. 39 vectors produced by pass 4 Test12= 6.88D-15 1.67D-09 XBig12= 5.77D-08 2.48D-05. 6 vectors produced by pass 5 Test12= 6.88D-15 1.67D-09 XBig12= 5.65D-12 3.38D-07. 2 vectors produced by pass 6 Test12= 6.88D-15 1.67D-09 XBig12= 9.93D-16 5.23D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 275 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 134.498 9.691 100.436 10.593 -1.520 69.243 261.125 42.495 209.112 36.810 0.432 122.651 (Enter /mnt/data/applications/G09/g09/l716.exe) PT526.400S 2017-11-15T08:08:10.000+01:00 -88.12547 -76.53191 -18.82868 -18.82201 -18.77991 -14.00814 -13.96234 -9.97584 -9.95239 -9.91434 -7.72563 -6.50192 -5.74989 -5.74410 -5.73421 -4.71848 -4.71835 -4.71717 -0.99994 -0.95970 -0.91130 -0.86092 -0.76965 -0.75130 -0.68092 -0.61571 -0.57346 -0.52321 -0.51686 -0.48354 -0.46336 -0.45035 -0.42938 -0.39995 -0.38579 -0.37542 -0.37440 -0.34356 -0.33386 -0.31752 -0.31303 -0.30699 -0.29740 -0.27522 -0.26893 -0.24030 -0.20136 -0.19950 -0.12130 -0.04488 -0.03316 -0.01945 0.00277 0.03263 0.04685 0.05912 0.06336 0.10041 0.11560 0.11853 0.13017 0.15520 0.17115 0.18862 0.22025 0.23776 0.25888 0.29100 0.29554 0.32775 0.34426 0.35178 0.35508 0.37208 0.39369 0.39875 0.41349 0.43374 0.45156 0.46527 0.48752 0.50557 0.53101 0.54365 0.56035 0.58594 0.59247 0.60145 0.61550 0.65156 0.66390 0.67533 0.70174 0.72117 0.74468 0.76046 0.78597 0.80089 0.82834 0.85169 0.86019 0.92560 0.95434 0.98300 1.01139 1.03304 1.05823 1.11350 1.14766 1.17938 1.25323 1.33959 1.36093 1.41215 1.46965 1.58818 4.55195 4.56402 4.66279 5.09965 5.11536 5.16458 6.10770 7.34022 22.41586 22.55428 22.63788 31.45469 31.53923 41.34508 41.40778 41.46076 166.45361 191.56886 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S P O O O N N C C C H H H H H H H H H 0.044032 1.058246 -0.658735 -0.719596 -0.569243 -0.659241 -0.338959 -0.403646 -0.697754 0.118849 0.301307 0.327816 0.224473 0.265513 0.389640 0.305375 0.404194 0.404073 0.203655 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 S P O O O N N C C C 0.044032 1.058246 -0.254541 -0.315523 -0.569243 0.035774 -0.135304 0.086340 -0.068630 0.118849 0.00000 2.14626808e-01 -1.59931036e+00 2.35560203e-02 1.34497801e+02 9.69099956e+00 1.00436448e+02 1.05929058e+01 -1.52043764e+00 6.92429387e+01 -13.0510 -9.9901 -4.4135 -0.0019 -0.0015 -0.0008 35.1608 76.2008 79.9493 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.4701 76.1717 79.8878 101.7027 133.4662 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