Gaussian 09 GINC-KIMIK2022 CBGUSER 000233928 EM64L-G09RevD.01 19-Dec-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 118.0697 0 1 AuxInfo=1/0/N:9,7,8,5,6,4,3,2,1/E:(2,3)/CRV:5.3,8.1/rA:20OO1NCCC3CCCHHHHHHHHHHH/rB:;;s1s3;s1;s2s3s5;s4;s4;s5;s5;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30775.inp" -scrdir="/scratch/" chk=000233928.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 000233928 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 2 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 (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 1 1 2 3 3 3 4 4 5 5 5 7 7 7 8 8 8 9 9 9 4 5 6 4 6 11 7 8 6 9 10 12 13 14 15 16 17 18 19 20 1.4626 1.4533 1.2088 1.4891 1.3993 1.0096 1.5234 1.5223 1.541 1.5144 1.1115 1.0991 1.0978 1.0944 1.0942 1.0987 1.0995 1.0989 1.0987 1.0974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 6 1 1 1 3 3 7 1 1 1 6 6 9 2 2 3 4 4 4 12 12 13 4 4 4 15 15 16 5 5 5 18 18 19 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 5 6 11 11 3 7 8 7 8 8 6 9 10 9 10 10 3 5 5 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 111.5436 113.1406 122.6558 124.1982 103.238 108.1625 106.3607 112.031 112.4194 113.8082 105.3025 109.4288 104.4837 112.0795 111.8334 113.1027 124.7641 129.2747 105.961 110.2072 111.7023 112.3569 106.5065 107.9977 107.8216 112.4178 111.5621 110.2594 108.0309 108.0 106.3146 110.6865 111.2872 112.0388 108.1243 106.6807 107.8177 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 5 5 5 4 4 4 6 6 6 11 11 11 4 4 11 11 1 1 1 3 3 3 8 8 8 1 1 1 3 3 3 7 7 7 1 1 9 9 10 10 1 1 1 6 6 6 10 10 10 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 4 4 4 5 5 5 4 4 4 4 4 4 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 3 7 8 6 9 10 1 7 8 1 7 8 2 5 2 5 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 2 3 2 3 2 3 18 19 20 18 19 20 18 19 20 8.8016 -110.0622 127.3167 -9.1584 111.4889 -127.1223 -5.055 111.0898 -119.2654 174.1287 -69.7266 59.9183 179.5379 -0.3037 0.3689 -179.4727 -53.3632 64.8235 -173.8531 -166.4882 -48.3015 73.0219 64.5917 -177.2217 -55.8983 174.8968 -63.5663 54.3268 -72.8134 48.7235 166.6166 55.9095 177.4464 -64.6605 -174.2111 5.6209 66.8979 -113.2701 -61.3214 118.5106 59.6329 179.8971 -59.3052 176.0612 -63.6746 57.1231 -56.3943 63.87 -175.3323 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 116 120 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 20 20 20 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= 2926 NPrTT= 14757 LenC2= 2861 LenP2D= 10502. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 3.33D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00197 0.00290 0.00338 0.00553 0.00714 0.01001 0.02610 0.04512 0.05090 0.05125 0.05594 0.05604 0.05717 0.05796 0.05829 0.05876 0.07102 0.08030 0.09024 0.13155 0.14157 0.15311 0.15728 0.15809 0.15957 0.15989 0.15992 0.16018 0.16069 0.16230 0.16349 0.18592 0.21398 0.24859 0.26709 0.28201 0.29922 0.30287 0.30960 0.31929 0.32577 0.33747 0.33797 0.33850 0.33863 0.33894 0.33968 0.34209 0.34348 0.34679 0.37170 0.44137 0.46372 0.86378 RFO step: Lambda=-1.52399714D-07. 1 2 3 0.00155345 0.00000189 0.00000000 0.00000335 0.00000287 0.00000287 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 2.82294 2.80748 2.38050 2.80074 2.61526 1.92762 2.89902 2.91540 2.91965 2.88940 2.09870 2.08458 2.08257 2.08897 2.08971 2.08525 2.08460 2.08445 2.08649 2.08448 1.90637 2.00020 2.14540 2.13579 1.78450 1.87533 1.91335 1.96373 1.94819 1.96783 1.82945 1.92188 1.91035 1.97965 1.89351 1.92594 2.22156 2.21320 1.84842 1.90834 1.92138 1.93895 1.89579 1.89090 1.90773 1.93690 1.92540 1.91500 1.89501 1.89454 1.89619 1.92671 1.90813 1.92930 1.90443 1.89750 1.89734 -0.31052 -2.38074 1.75833 0.29566 2.43079 -1.73227 0.21791 2.22445 -1.82610 -2.98684 -0.98029 1.25234 3.09966 -0.04154 0.02082 -3.12038 -1.02696 1.05439 -3.11308 -2.97776 -0.89641 1.21931 1.08318 -3.11865 -1.00293 -3.10960 -1.00855 1.07993 -1.14516 0.95589 3.04437 1.08527 -3.09686 -1.00838 2.98626 -0.15573 0.88916 -2.25282 -1.25740 1.88380 1.09722 -3.09085 -1.00287 3.14100 -1.04706 1.04092 -1.01359 1.08153 -3.11367 -0.00006 0.00000 -0.00009 -0.00004 0.00009 0.00003 0.00002 -0.00003 -0.00008 0.00003 -0.00003 0.00001 0.00003 0.00001 0.00001 0.00003 0.00003 0.00001 0.00002 0.00004 -0.00001 0.00000 -0.00003 0.00003 0.00002 -0.00001 0.00002 0.00001 -0.00003 0.00000 0.00004 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00005 0.00000 -0.00004 0.00003 0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00006 0.00000 -0.00002 -0.00003 0.00004 0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00003 0.00001 0.00001 0.00001 -0.00015 -0.00012 -0.00014 0.00000 0.00018 -0.00004 -0.00020 -0.00018 -0.00008 -0.00010 0.00000 0.00001 -0.00005 -0.00003 0.00002 -0.00003 0.00001 -0.00001 0.00001 -0.00003 -0.00033 -0.00020 -0.00002 0.00017 0.00009 -0.00002 0.00032 0.00011 -0.00023 -0.00022 0.00017 -0.00021 -0.00004 0.00012 0.00003 -0.00006 0.00009 0.00006 -0.00016 0.00017 -0.00013 0.00009 -0.00008 -0.00006 0.00001 0.00021 -0.00020 0.00022 -0.00006 -0.00001 -0.00016 0.00026 0.00009 -0.00012 -0.00008 -0.00014 -0.00002 -0.00135 -0.00151 -0.00143 0.00106 0.00119 0.00095 0.00124 0.00132 0.00092 0.00039 0.00047 0.00007 -0.00063 -0.00059 0.00022 0.00026 0.00091 0.00082 0.00081 0.00075 0.00067 0.00066 0.00116 0.00108 0.00107 0.00076 0.00068 0.00050 0.00092 0.00085 0.00067 0.00070 0.00063 0.00045 -0.00028 -0.00031 -0.00020 -0.00023 -0.00022 -0.00025 0.00053 0.00064 0.00061 0.00068 0.00079 0.00076 0.00075 0.00087 0.00083 -0.00022 0.00001 -0.00001 -0.00002 0.00006 0.00007 0.00018 0.00013 -0.00019 0.00014 -0.00004 0.00001 0.00013 0.00002 -0.00003 0.00015 0.00006 0.00002 0.00003 0.00012 0.00002 0.00001 -0.00017 0.00012 -0.00003 -0.00004 0.00002 0.00004 -0.00016 0.00015 0.00004 0.00009 0.00020 -0.00017 -0.00003 -0.00012 0.00013 -0.00006 -0.00006 -0.00014 0.00031 -0.00005 -0.00007 -0.00007 0.00002 -0.00030 0.00025 0.00032 -0.00002 -0.00012 -0.00015 0.00008 -0.00003 -0.00002 -0.00005 -0.00004 0.00007 -0.00007 -0.00008 -0.00026 0.00003 -0.00010 -0.00006 0.00012 0.00008 0.00019 -0.00060 -0.00065 -0.00054 0.00024 -0.00011 0.00097 0.00062 0.00174 0.00175 0.00195 0.00178 0.00179 0.00198 0.00184 0.00185 0.00204 0.00153 0.00148 0.00166 0.00142 0.00137 0.00155 0.00146 0.00141 0.00159 -0.00028 0.00006 -0.00032 0.00002 -0.00004 0.00031 0.00172 0.00169 0.00174 0.00172 0.00169 0.00174 0.00148 0.00146 0.00150 -0.00038 -0.00011 -0.00016 -0.00002 0.00024 0.00003 -0.00001 -0.00005 -0.00026 0.00005 -0.00004 0.00002 0.00008 -0.00001 -0.00001 0.00012 0.00007 0.00001 0.00004 0.00010 -0.00033 -0.00019 -0.00020 0.00030 0.00006 -0.00006 0.00034 0.00015 -0.00039 -0.00007 0.00020 -0.00012 0.00017 -0.00005 0.00000 -0.00018 0.00023 0.00000 -0.00023 0.00002 0.00018 0.00004 -0.00016 -0.00012 0.00003 -0.00009 0.00005 0.00054 -0.00008 -0.00013 -0.00030 0.00033 0.00005 -0.00014 -0.00012 -0.00018 0.00005 -0.00142 -0.00160 -0.00169 0.00109 0.00109 0.00090 0.00137 0.00140 0.00111 -0.00021 -0.00018 -0.00047 -0.00039 -0.00071 0.00119 0.00088 0.00265 0.00258 0.00276 0.00253 0.00246 0.00265 0.00300 0.00292 0.00311 0.00229 0.00216 0.00216 0.00234 0.00221 0.00221 0.00217 0.00204 0.00204 -0.00056 -0.00025 -0.00052 -0.00021 -0.00026 0.00005 0.00225 0.00234 0.00235 0.00240 0.00248 0.00249 0.00223 0.00232 0.00233 2.82256 2.80736 2.38034 2.80072 2.61550 1.92766 2.89901 2.91534 2.91939 2.88945 2.09866 2.08459 2.08265 2.08896 2.08970 2.08537 2.08467 2.08446 2.08653 2.08458 1.90604 2.00000 2.14520 2.13609 1.78455 1.87528 1.91369 1.96388 1.94780 1.96776 1.82965 1.92176 1.91052 1.97960 1.89351 1.92576 2.22178 2.21321 1.84820 1.90836 1.92156 1.93899 1.89564 1.89077 1.90776 1.93681 1.92545 1.91555 1.89493 1.89440 1.89589 1.92705 1.90819 1.92916 1.90431 1.89732 1.89739 -0.31194 -2.38234 1.75664 0.29674 2.43188 -1.73137 0.21927 2.22585 -1.82499 -2.98705 -0.98046 1.25188 3.09926 -0.04225 0.02202 -3.11949 -1.02432 1.05697 -3.11032 -2.97523 -0.89394 1.22195 1.08618 -3.11572 -0.99982 -3.10731 -1.00638 1.08209 -1.14282 0.95811 3.04658 1.08744 -3.09482 -1.00635 2.98570 -0.15597 0.88864 -2.25303 -1.25766 1.88385 1.09946 -3.08851 -1.00052 -3.13979 -1.04458 1.04341 -1.01136 1.08386 -3.11134 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000024 0.005302 0.001553 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.503507e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 2 3 3 3 4 4 5 5 5 7 7 7 8 8 8 9 9 9 4 5 6 4 6 11 7 8 6 9 10 12 13 14 15 16 17 18 19 20 1.4938 1.4857 1.2597 1.4821 1.3839 1.0201 1.5341 1.5428 1.545 1.529 1.1106 1.1031 1.102 1.1054 1.1058 1.1035 1.1031 1.103 1.1041 1.1031 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 4 4 4 6 1 1 1 3 3 7 1 1 1 6 6 9 2 2 3 4 4 4 12 12 13 4 4 4 15 15 16 5 5 5 18 18 19 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 5 6 11 11 3 7 8 7 8 8 6 9 10 9 10 10 3 5 5 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 109.2267 114.6029 122.9222 122.3717 102.2441 107.4487 109.6266 112.5135 111.6228 112.7481 104.8196 110.1155 109.4549 113.4256 108.4901 110.3484 127.2859 126.8072 105.9069 109.3396 110.0869 111.0934 108.621 108.3404 109.3051 110.9764 110.3171 109.7216 108.5759 108.549 108.6439 110.3925 109.328 110.5408 109.1157 108.7187 108.7097 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 5 5 5 4 4 4 6 6 6 11 11 11 4 4 11 11 1 1 1 3 3 3 8 8 8 1 1 1 3 3 3 7 7 7 1 1 9 9 10 10 1 1 1 6 6 6 10 10 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 4 4 4 5 5 5 4 4 4 4 4 4 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 9 9 9 9 9 9 9 9 3 7 8 6 9 10 1 7 8 1 7 8 2 5 2 5 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 2 3 2 3 2 3 18 19 20 18 19 20 18 19 -17.7914 -136.4064 100.7451 16.9399 139.274 -99.2518 12.485 127.4518 -104.6279 -171.133 -56.1663 71.754 177.5972 -2.3802 1.1931 -178.7844 -58.8406 60.4123 -178.3661 -170.6133 -51.3604 69.8612 62.0619 -178.6852 -57.4636 -178.167 -57.7854 61.8753 -65.6128 54.7687 174.4294 62.1816 -177.4368 -57.7762 171.1 -8.9224 50.9453 -129.0771 -72.0438 107.9338 62.8659 -177.0925 -57.46 -180.034 -59.9924 59.6401 -58.0743 61.9673 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 118.0697 AuxInfo=1/0/N:9,7,8,5,6,4,3,2,1/E:(2,3)/CRV:5.3,8.1/rA:20OO1NCCC3CCCHHHHHHHHHHH/rB:;;s1s3;s1;s2s3s5;s4;s4;s5;s5;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.561671 0.000000 2.313925 2.312665 0.000000 1.462644 3.567886 1.489096 0.000000 1.453263 2.488855 2.349180 2.410888 0.000000 2.380898 1.208838 1.399318 2.411068 1.540989 0.000000 2.418485 4.506685 2.497976 1.523370 3.372138 3.431014 0.000000 2.389794 4.568973 2.502776 1.522302 3.497958 3.502664 2.551536 0.000000 2.422705 3.175357 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0.01790 -0.08718 -0.06992 -0.00823 -0.13037 0.03694 -0.03094 -0.00476 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 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 20 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|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|20 H 1S|2S 1.13235 0.85936 0.94249 0.91712 0.96437 1.13922 1.32664 0.16321 0.37954 0.45131 1.13243 0.85925 0.97246 0.82318 1.16291 1.19931 1.05456 0.29532 0.33430 0.36639 1.15917 0.83112 0.82508 0.71630 0.95817 0.98026 1.17504 0.10706 0.20875 0.47789 1.17456 0.81399 0.76372 0.39768 0.83004 0.72438 0.91409 -0.04247 0.03420 0.03700 1.17441 0.81404 0.74969 0.56052 0.72863 0.88580 0.95450 0.01887 0.07124 0.16682 1.17453 0.81408 0.79340 0.22129 0.84608 0.90756 0.75096 0.07387 0.12030 0.15974 1.17422 0.81426 0.72970 0.67183 0.92454 0.92735 0.88001 0.20356 0.21474 0.14236 1.17422 0.81425 0.72911 0.67742 0.90576 0.93356 0.89309 0.17644 0.22726 0.16771 1.17421 0.81430 0.73016 0.67538 0.92643 0.91193 0.89349 0.20427 0.19735 0.15940 0.51223 0.24223 0.49254 0.19003 0.50895 0.25290 0.51178 0.25871 0.51312 0.27907 0.51339 0.28244 0.50993 0.24979 0.50854 0.25204 0.51056 0.25202 0.50835 0.25685 0.51216 0.26599 3.0502 0.5311 0.6319 3.1599 -56.7484 -56.4353 -53.2365 -9.6210 0.8249 0.4176 -1.2750 -0.9619 2.2369 -9.6210 0.8249 0.4176 13.2593 -4.2693 13.6378 9.6734 15.7087 4.6402 -3.9775 -0.8080 8.9730 0.8220 -877.6739 -395.2066 -255.5157 -27.0494 17.6032 -20.9196 -29.9058 23.4066 -23.2545 -225.0441 -183.1739 -113.9628 -13.3804 10.3306 1.6510 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118.0697 AuxInfo=1/0/N:9,7,8,5,6,4,3,2,1/E:(2,3)/CRV:5.3,8.1/rA:20OO1NCCC3CCCHHHHHHHHHHH/rB:;;s1s3;s1;s2s3s5;s4;s4;s5;s5;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.622601 0.000000 2.316723 2.369464 0.000000 1.493837 3.627576 1.482087 0.000000 1.485653 2.511182 2.339746 2.429073 0.000000 2.401756 1.259705 1.383938 2.412412 1.545015 0.000000 2.441174 4.702586 2.508228 1.534096 3.612759 3.572114 0.000000 2.481907 4.502395 2.502363 1.542761 3.331042 3.384016 2.562013 0.000000 2.471331 3.107515 3.536366 3.658894 1.529006 2.569681 4.477278 4.751498 0.000000 2.130644 2.916236 2.987749 3.011934 1.110586 2.169982 4.380704 3.430202 2.179956 0.000000 3.297337 2.696948 1.020055 2.209169 3.323968 2.113637 2.876648 2.967665 4.452028 3.916744 0.000000 2.662572 5.576193 3.443188 2.165908 4.067655 4.376557 1.103110 2.819543 4.836404 4.735904 3.916765 0.000000 2.686565 4.554551 2.706823 2.174685 3.639807 3.545892 1.102049 3.512217 4.170116 4.594718 3.064336 1.791009 0.000000 3.420052 5.165903 2.865836 2.189993 4.479781 4.145401 1.105435 2.811187 5.447842 5.188879 2.853879 1.790599 1.800555 0.000000 3.450452 4.924226 2.822007 2.196456 4.224394 3.935545 2.848588 1.105826 5.659666 4.365123 2.901759 3.229433 3.842322 2.649858 0.000000 2.718784 4.221667 2.726750 2.186307 3.133322 3.233579 3.513319 1.103467 4.632655 2.894198 3.253830 3.807135 4.342254 3.832841 1.793860 0.000000 2.742513 5.433963 3.447000 2.178433 3.862936 4.250789 2.793611 1.103122 5.147787 3.911029 3.978321 2.600577 3.807059 3.124198 1.793277 1.792427 0.000000 2.752576 4.146101 4.363256 4.166886 2.174838 3.521219 4.918765 5.105707 1.103042 2.510476 5.337049 5.042753 4.683553 5.967263 6.114636 4.974080 5.286869 0.000000 3.423553 2.891303 4.041803 4.467323 2.162050 2.812719 5.393299 5.489735 1.104123 2.520180 4.857696 5.854001 5.060297 6.290902 6.343765 5.216543 5.997425 1.798181 0.000000 2.711662 3.352953 3.571710 3.719350 2.176729 2.828207 4.184399 5.048784 1.103058 3.098666 4.390582 4.587372 3.626915 5.143040 5.868272 5.147511 5.444666 1.792871 1.793648 0.000000 2.4862519 1.3080861 1.0903937 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= 111 111 111 111 111 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 2926 NPrTT= 14757 LenC2= 2858 LenP2D= 10426. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 3.69D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 111 111 111 111 111 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -439.623733797555 -439.602810745568 0.020923051987 -439.795142921679 -0.192332176112 -439.758793539986 0.036349381693 -439.860574631184 -0.101781091197 -439.886168212376 -0.025593581193 -439.886463051770 -0.000294839393 -439.886525216300 -0.000062164530 -439.886529148169 -0.000003931869 -439.886449309905 0.000079838263 -439.886449457282 -0.000000147377 -439.886449404287 0.000000052995 -439.886449515254 -0.000000110968 -439.886449519346 -0.000000004092 -439.886449519398 -0.000000000052 -439.886449519420 -0.000000000022 -439.886449519418 0.000000000002 -439.886449519 17 4.382177306335e+02 -2.006191203979e+03 6.389066985944e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21055019. IVT= 57566 IEndB= 57566 NGot= 939524096 MDV= 919441575 LenX= 919441575 LenY= 919428590 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.20004797e+00 2.08931281e-01 2.48607806e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.007164627 0.012238569 -0.006052168 -0.063197230 -0.039667612 0.004437522 0.001275007 0.023373960 -0.005830016 -0.000200272 -0.010843490 0.001155710 -0.001263175 -0.000268526 -0.006305568 0.059427427 0.025340305 -0.005548959 0.004949812 0.004564288 0.007502548 0.006625967 -0.000808329 -0.006773530 -0.011690666 0.008434550 0.004437440 -0.006899781 -0.003693036 0.006146691 0.000241703 -0.008263843 0.002374425 0.002566116 0.002005181 -0.002963360 -0.004886773 -0.001193582 0.000861839 0.005036168 -0.005725646 0.001436376 0.004982664 -0.005041988 0.003466422 -0.004600586 -0.001450520 -0.000566346 0.001438798 0.003379580 0.002361026 0.000276550 0.002704949 -0.002701183 -0.004232191 -0.001599142 -0.000463070 0.002985837 -0.003485667 0.003024201 0.063197230 0.013928660 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -439.894781932527 -439.895023386319 -0.000241453792 -439.895023794540 -0.000000408221 -439.895024782757 -0.000000988217 -439.895025994074 -0.000001211317 -439.895113465679 -0.000087471606 -439.895113589577 -0.000000123897 -439.895113576605 0.000000012972 -439.895113643358 -0.000000066753 -439.895113653848 -0.000000010490 -439.895113653970 -0.000000000122 -439.895113653992 -0.000000000022 -439.895113653983 0.000000000010 -439.895113654 13 4.377980190786e+02 -1.992750879147e+03 6.324619271829e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21053655. IVT= 57566 IEndB= 57566 NGot= 939524096 MDV= 919441575 LenX= 919441575 LenY= 919428590 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= 6328 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 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 -18.772464 -18.740105 -14.033798 -10.010595 -10.005617 -9.962699 -9.900362 -9.900314 -9.890228 -0.973096 -0.937687 -0.840736 -0.734177 -0.678182 -0.641480 -0.597923 -0.556035 -0.537195 -0.468385 -0.440372 -0.422289 -0.405636 -0.379063 -0.369550 -0.362704 -0.359247 -0.346012 -0.334850 -0.332900 -0.327165 -0.320500 -0.301157 -0.229502 -0.217693 -0.203249 -0.026448 0.038459 0.062663 0.077848 0.102036 0.108665 0.113056 0.122713 0.127947 0.138290 0.153661 0.161712 0.170072 0.177345 0.183285 0.185147 0.192730 0.199360 0.204504 0.219167 0.236323 0.259826 0.275152 0.278968 0.298811 0.314806 0.322024 0.337107 0.345060 0.366995 0.384001 0.392178 0.399435 0.407112 0.423041 0.447956 0.473118 0.510497 0.570567 0.616559 0.639876 0.688889 0.743428 0.769172 0.798482 0.816284 0.826505 0.867759 0.892074 0.915896 0.922142 0.963155 0.985182 1.019144 1.060138 1.074129 1.085870 1.093516 1.099655 1.110519 1.125265 1.190774 1.212782 1.258784 1.300750 1.423217 1.685670 1.740873 22.387030 22.474512 22.557100 22.606153 22.623041 22.635601 31.476534 41.545891 41.554608 29.117371 29.117694 22.044506 15.962932 15.957352 15.958630 15.954990 15.955963 15.956097 2.188771 2.625023 2.276350 1.577992 1.562574 1.355399 1.599153 1.597791 1.593628 1.462013 1.230708 1.257287 1.238551 1.461155 1.532956 1.103512 1.266024 1.515524 1.350406 1.511621 1.304284 1.349432 2.219659 2.138961 2.189344 2.365357 2.154162 1.902064 1.654375 1.490645 1.317097 1.175047 1.351850 1.167189 1.485344 1.483080 1.138758 1.083242 0.991443 1.135142 1.255848 1.248853 1.660317 1.424666 1.390313 1.553742 1.446402 1.414939 1.525507 1.616856 1.591181 1.145580 1.660952 2.352612 2.292131 1.844218 2.268078 1.963218 2.968410 1.940384 1.605074 1.826299 2.108481 3.482514 1.972546 2.368595 2.075846 2.117416 2.563382 2.598024 2.733371 2.810420 2.881819 2.729672 2.937237 3.051009 2.963603 3.038395 2.934456 2.623809 2.727477 2.737511 2.674265 2.610058 2.653574 2.650916 2.757461 2.759986 2.866219 2.662170 2.806321 3.827217 5.156169 5.313350 57.410578 57.410158 57.401277 57.376248 57.394848 57.386734 80.075391 105.845038 105.844215 4.377980190786D+02 PT1132.900S 2017-12-19T00:35:23.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N C C C C C C H H H H H H H H H H H -0.275618 -0.200114 -0.438848 0.352809 -0.124520 0.138187 -0.682551 -0.698817 -0.686918 0.245538 0.317435 0.238143 0.229502 0.207815 0.204172 0.240282 0.239425 0.237421 0.234809 0.221848 0.00000 -9.96270 -9.90036 -9.90031 -9.89023 -0.97310 -0.93769 -0.84074 -0.73418 -0.67818 -0.64148 -0.59792 -0.55604 -0.53720 -0.46839 -0.44037 -0.42229 -0.40564 -0.37906 -0.36955 -0.36270 -0.35925 -0.34601 -0.33485 -0.33290 -0.32716 -0.32050 -0.30116 -0.22950 -0.21769 -0.20325 -0.02645 0.03846 0.06266 0.07785 0.10204 0.10866 0.11306 0.12271 0.12795 0.13829 0.15366 0.16171 0.17007 0.17734 0.18328 0.18515 0.19273 0.19936 0.20450 0.21917 0.23632 0.25983 0.27515 0.27897 0.29881 0.31481 0.32202 0.33711 0.34506 0.36699 0.38400 0.39218 0.39943 0.40711 0.42304 0.44796 0.47312 0.51050 0.57057 0.61656 0.63988 0.68889 0.74343 0.76917 0.79848 0.81628 0.82650 0.86776 0.89207 0.91590 0.92214 0.96315 0.98518 1.01914 1.06014 1.07413 1.08587 1.09352 1.09965 1.11052 1.12527 1.19077 1.21278 1.25878 1.30075 1.42322 1.68567 1.74087 22.38703 22.47451 22.55710 22.60615 22.62304 22.63560 31.47653 41.54589 41.55461 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 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 -18.77246 -18.74011 -14.03380 -10.01059 -10.00562 -9.96270 -9.90036 -9.90031 -9.89023 -0.97310 -0.93769 -0.84074 -0.73418 -0.67818 -0.64148 -0.59792 -0.55604 -0.53720 -0.46839 -0.44037 -0.42229 -0.40564 -0.37906 -0.36955 -0.36270 -0.35925 -0.34601 -0.33485 -0.33290 -0.32716 -0.32050 -0.30116 -0.22950 -0.21769 -0.20325 -0.02645 0.03846 0.06266 0.07785 0.10204 0.10866 0.11306 0.12271 0.12795 0.13829 0.15366 0.16171 0.17007 0.17734 0.18328 0.18515 0.19273 0.19936 0.20450 0.21917 0.23632 0.25983 0.27515 0.27897 0.29881 0.31481 0.32202 0.33711 0.34506 0.36699 0.38400 0.39218 0.39943 0.40711 0.42304 0.44796 0.47312 0.51050 0.57057 0.61656 0.63988 0.68889 0.74343 0.76917 0.79848 0.81628 0.82650 0.86776 0.89207 0.91590 0.92214 0.96315 0.98518 1.01914 1.06014 1.07413 1.08587 1.09352 1.09965 1.11052 1.12527 1.19077 1.21278 1.25878 1.30075 1.42322 1.68567 1.74087 22.38703 22.47451 22.55710 22.60615 22.62304 22.63560 31.47653 41.54589 41.55461 0.58057 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.08486 0.06714 0.06005 -0.00312 0.04036 0.00264 -0.02412 0.02585 0.01391 0.00161 -0.00478 0.00160 0.00779 0.02297 -0.00290 0.00050 0.01369 -0.00802 0.00288 0.01503 0.01030 0.00369 -0.03647 -0.00211 -0.00612 0.00624 0.00206 0.05272 0.02507 0.00123 -0.00114 -0.00110 0.00319 -0.00891 -0.01072 -0.01794 -0.01288 -0.00300 -0.00208 0.00116 -0.00758 -0.01002 0.00631 0.00066 -0.00153 -0.01221 0.00811 0.00066 0.00722 -0.00246 0.00871 0.00037 0.00102 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-0.90441 -0.25297 0.31034 -0.25581 0.21736 0.37893 -0.31763 0.12603 -0.34826 -0.17632 -0.04722 -0.16419 -0.64731 -0.64488 -1.02538 0.32621 -0.68323 0.70202 1.03738 0.38333 -0.55590 -0.69278 -1.06318 0.50415 -1.24007 0.02902 0.28045 0.01670 -0.30236 0.44258 -0.19586 -0.08724 -0.05747 0.00057 -0.07570 -0.05901 0.03325 -0.10809 0.03172 -0.01434 -0.02705 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 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 20 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|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|20 H 1S|2S 1.13245 0.85928 0.94793 0.93486 0.96475 1.08570 1.34403 0.19490 0.36224 0.46054 1.13253 0.85918 0.97546 0.84918 1.11875 1.19727 1.05997 0.30322 0.36295 0.38552 1.15917 0.83112 0.82622 0.71236 0.96175 0.99215 1.16058 0.09300 0.22178 0.45714 1.17461 0.81398 0.76127 0.42382 0.82073 0.70449 0.92353 -0.04035 0.04489 0.04134 1.17445 0.81404 0.74756 0.56523 0.73444 0.86945 0.94703 0.01071 0.07129 0.16561 1.17458 0.81413 0.79261 0.23335 0.84003 0.89681 0.74114 0.06138 0.12533 0.16946 1.17423 0.81427 0.72792 0.68865 0.91019 0.92625 0.88404 0.18659 0.20925 0.16112 1.17425 0.81429 0.72872 0.67811 0.91188 0.92659 0.87574 0.19265 0.21243 0.14840 1.17423 0.81432 0.72834 0.69030 0.90072 0.90629 0.91248 0.17672 0.18430 0.19743 0.51367 0.25506 0.48793 0.19028 0.50722 0.25612 0.50798 0.25090 0.50831 0.29202 0.50827 0.28708 0.50951 0.25671 0.50808 0.25803 0.50904 0.26169 0.50504 0.25924 0.50824 0.26594 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N C C C C C C H H H H H H H H H H H -0.286676 -0.244040 -0.415274 0.331711 -0.099819 0.151180 -0.682511 -0.663072 -0.685139 0.231276 0.321786 0.236663 0.241120 0.199666 0.204649 0.233778 0.233887 0.229274 0.235723 0.225819 0.00000 1.36270362e+00 9.40422023e-02 -3.05626796e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4636 0.2390 -0.0777 3.4728 -56.4056 -57.1988 -52.6441 -9.9144 1.4326 -0.6866 -0.9894 -1.7826 2.7720 -9.9144 1.4326 -0.6866 13.1594 -10.7269 1.9214 8.2585 14.9647 0.3234 -4.0761 -1.6802 3.6100 -0.7568 -950.1722 -397.7088 -241.8320 -9.8846 8.1807 -8.8443 -17.3689 7.4458 -7.4269 -234.5721 -198.0163 -109.9170 -4.9732 6.6649 7.1930 0 -439.8951137 3.104E-9 4.92E-5 -0.7355856,-1.325352,2.0609376,-7.3710862,1.0651062,-0.5104749 C01 [X(C6H11N1O2)] 1.3627036 0.0940422 -0.0305627 @ 0.000039663 -0.000001985 0.000025072 0.000056522 0.000069522 0.000009433 0.000092244 0.000037467 0.000025697 -0.000118090 0.000031594 -0.000037191 0.000089310 -0.000156409 0.000013631 -0.000185005 -0.000013888 -0.000097009 0.000000769 0.000000417 -0.000037833 -0.000020130 -0.000022130 0.000115856 -0.000005139 -0.000001358 -0.000053455 -0.000006629 0.000012453 0.000027817 0.000042091 -0.000021723 -0.000004713 0.000005544 0.000018936 0.000022525 -0.000011152 0.000003505 0.000027615 0.000020957 0.000007167 -0.000004863 0.000008360 -0.000005883 0.000005131 -0.000012799 0.000017230 -0.000033103 0.000032675 0.000001615 -0.000038160 -0.000030944 0.000012814 0.000003907 -0.000018732 -0.000006472 -0.000000559 0.000020485 0.000017130 0.000030200 118.0697 AuxInfo=1/0/N:9,7,8,5,6,4,3,2,1/E:(2,3)/CRV:5.3,8.1/rA:20OO1NCCC3CCCHHHHHHHHHHH/rB:;;s1s3;s1;s2s3s5;s4;s4;s5;s5;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000233928 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C6H11NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 118.0697 0 1 AuxInfo=1/0/N:9,7,8,5,6,4,3,2,1/E:(2,3)/CRV:5.3,8.1/rA:20OO1NCCC3CCCHHHHHHHHHHH/rB:;;s1s3;s1;s2s3s5;s4;s4;s5;s5;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31530.inp" -scrdir="/scratch/" chk=000233928-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 000233928 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 2 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 (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| 0.000242 0.000063 0.023556 0.009812 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.961376e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 482.5957910996 112 260 112 35 35 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118.0697 AuxInfo=1/0/N:9,7,8,5,6,4,3,2,1/E:(2,3)/CRV:5.3,8.1/rA:20OO1NCCC3CCCHHHHHHHHHHH/rB:;;s1s3;s1;s2s3s5;s4;s4;s5;s5;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.622602 0.000000 2.316723 2.369464 0.000000 1.493837 3.627576 1.482087 0.000000 1.485654 2.511183 2.339746 2.429073 0.000000 2.401756 1.259705 1.383938 2.412412 1.545015 0.000000 2.441174 4.702586 2.508228 1.534096 3.612759 3.572114 0.000000 2.481907 4.502395 2.502363 1.542761 3.331042 3.384016 2.562012 0.000000 2.471332 3.107516 3.536367 3.658895 1.529006 2.569682 4.477279 4.751498 0.000000 2.130645 2.916236 2.987749 3.011934 1.110585 2.169981 4.380705 3.430202 2.179956 0.000000 3.297337 2.696947 1.020054 2.209169 3.323968 2.113637 2.876648 2.967665 4.452029 3.916743 0.000000 2.662572 5.576193 3.443188 2.165908 4.067656 4.376557 1.103110 2.819544 4.836404 4.735904 3.916765 0.000000 2.686565 4.554551 2.706823 2.174684 3.639808 3.545892 1.102050 3.512216 4.170116 4.594718 3.064336 1.791009 0.000000 3.420052 5.165903 2.865837 2.189993 4.479782 4.145402 1.105435 2.811187 5.447843 5.188879 2.853880 1.790599 1.800555 0.000000 3.450451 4.924226 2.822007 2.196457 4.224394 3.935545 2.848587 1.105826 5.659667 4.365123 2.901759 3.229433 3.842322 2.649858 0.000000 2.718783 4.221667 2.726750 2.186308 3.133322 3.233579 3.513319 1.103467 4.632655 2.894198 3.253830 3.807135 4.342253 3.832841 1.793860 0.000000 2.742514 5.433963 3.447001 2.178434 3.862936 4.250790 2.793611 1.103122 5.147787 3.911030 3.978321 2.600578 3.807059 3.124198 1.793277 1.792427 0.000000 2.752576 4.146102 4.363257 4.166887 2.174838 3.521219 4.918765 5.105707 1.103042 2.510477 5.337049 5.042753 4.683553 5.967263 6.114636 4.974080 5.286870 0.000000 3.423554 2.891304 4.041803 4.467324 2.162050 2.812719 5.393299 5.489735 1.104123 2.520180 4.857696 5.854002 5.060298 6.290903 6.343765 5.216543 5.997426 1.798182 0.000000 2.711663 3.352954 3.571710 3.719349 2.176730 2.828207 4.184400 5.048784 1.103059 3.098666 4.390582 4.587372 3.626915 5.143041 5.868272 5.147511 5.444667 1.792871 1.793648 0.000000 C6H11NO2 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 0 118.0697 AuxInfo=1/0/N:9,7,8,5,6,4,3,2,1/E:(2,3)/CRV:5.3,8.1/rA:20OO1NCCC3CCCHHHHHHHHHHH/rB:;;s1s3;s1;s2s3s5;s4;s4;s5;s5;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; 2.4862515 1.3080861 1.0903935 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= 2926 NPrTT= 14757 LenC2= 2858 LenP2D= 10426. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 3.69D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 111 111 111 111 111 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -439.633183132812 -439.560435742224 0.072747390588 -439.787340191086 -0.226904448862 -439.793175155663 -0.005834964577 -439.854605890340 -0.061430734677 -439.894546110179 -0.039940219839 -439.894950372367 -0.000404262188 -439.895020168162 -0.000069795795 -439.895025870972 -0.000005702811 -439.895026896382 -0.000001025409 -439.895124276356 -0.000097379974 -439.895124452579 -0.000000176224 -439.895124415689 0.000000036890 -439.895124468108 -0.000000052419 -439.895124473226 -0.000000005118 -439.895124473369 -0.000000000143 -439.895124473389 -0.000000000020 -439.895124473390 -0.000000000001 -439.895124473 18 4.377979669984e+02 -1.992750698577e+03 6.324618160057e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=21053843. IVT= 57754 IEndB= 57754 NGot= 939524096 MDV= 919441387 LenX= 919441387 LenY= 919428402 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= 6328 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=21052224. 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 4.28D-15 1.59D-09 XBig12= 1.18D+02 6.02D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 4.28D-15 1.59D-09 XBig12= 6.07D+01 2.47D+00. 60 vectors produced by pass 2 Test12= 4.28D-15 1.59D-09 XBig12= 1.19D-01 3.66D-02. 60 vectors produced by pass 3 Test12= 4.28D-15 1.59D-09 XBig12= 4.93D-05 6.60D-04. 30 vectors produced by pass 4 Test12= 4.28D-15 1.59D-09 XBig12= 2.31D-09 6.55D-06. 3 vectors produced by pass 5 Test12= 4.28D-15 1.59D-09 XBig12= 1.73D-13 5.89D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 273 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 76.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 96.387 -0.141 70.746 -2.269 -1.430 62.439 160.288 -11.500 117.773 -6.479 -5.868 94.475 (Enter /mnt/data/applications/G09/g09/l716.exe) PT493.800S 2017-12-19T00:37:43.000+01:00 -18.77247 -18.74010 -14.03381 -10.01059 -10.00563 -9.96270 -9.90035 -9.90031 -9.89023 -0.97310 -0.93769 -0.84074 -0.73418 -0.67818 -0.64148 -0.59793 -0.55604 -0.53720 -0.46839 -0.44038 -0.42229 -0.40564 -0.37906 -0.36955 -0.36270 -0.35925 -0.34601 -0.33485 -0.33290 -0.32716 -0.32050 -0.30116 -0.22951 -0.21769 -0.20325 -0.02645 0.03845 0.06266 0.07785 0.10204 0.10866 0.11306 0.12272 0.12795 0.13829 0.15367 0.16171 0.17009 0.17735 0.18328 0.18515 0.19273 0.19936 0.20450 0.21914 0.23633 0.25983 0.27515 0.27897 0.29882 0.31481 0.32203 0.33712 0.34504 0.36700 0.38401 0.39213 0.39943 0.40714 0.42301 0.44793 0.47311 0.51050 0.57056 0.61658 0.63986 0.68887 0.74338 0.76916 0.79847 0.81629 0.82649 0.86775 0.89206 0.91589 0.92214 0.96317 0.98518 1.01914 1.06013 1.07413 1.08588 1.09352 1.09965 1.11052 1.12526 1.19076 1.21276 1.25877 1.30074 1.42321 1.68565 1.74089 22.38702 22.47451 22.55710 22.60616 22.62304 22.63560 31.47652 41.54589 41.55461 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 O O N C C C C C C H H H H H H H H H H H -0.286661 -0.244000 -0.415274 0.331518 -0.099805 0.151155 -0.682343 -0.662889 -0.685182 0.231303 0.321784 0.236625 0.241074 0.199623 0.204613 0.233747 0.233856 0.229284 0.235731 0.225841 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O N C C C C C C -0.286661 -0.244000 -0.093490 0.331518 0.131498 0.151155 -0.005021 0.009327 0.005674 0.00000 1.35410031e+00 -1.80660992e-01 2.04611818e-02 9.63872836e+01 -1.41081147e-01 7.07458375e+01 -2.26887983e+00 -1.42968415e+00 6.24392419e+01 -7.6945 -0.0002 0.0006 0.0008 13.0446 17.7614 53.9279 98.3247 179.9331 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 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 53.8071 98.2946 179.9266 204.7567 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