Gaussian 09 GINC-KIMIK2033 CBGUSER 000289417 EM64L-G09RevD.01 13-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 289.1955031999998 0 1 AuxInfo=1/0/N:20,19,16,14,11,17,12,9,10,13,15,18,2,8,4,7,5,6,3,1/E:(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1,18.1/rA:30SFOO1O1O1O1NC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:s1;;;s1;s1;;;;s8s9;s9;s1s11;s8;s10;s4s9;s12s14;s13s15;s3s7s13;s3;s19;s11;s8;s14;s16;s17;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23444.inp" -scrdir="/scratch/" chk=000289417.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 000289417 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 32 19 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 3 3 4 7 8 8 8 9 9 9 10 11 11 12 13 13 14 14 15 16 17 19 19 19 20 20 20 2 5 6 12 18 19 15 18 10 13 22 10 11 15 14 12 21 16 17 18 16 23 17 24 25 20 26 27 28 29 30 1.5822 1.4334 1.4293 1.7127 1.3709 1.4788 1.2129 1.2036 1.3973 1.4099 1.0252 1.4167 1.4068 1.4821 1.4226 1.391 1.104 1.414 1.3506 1.506 1.3811 1.088 1.4818 1.0999 1.0958 1.5103 1.1041 1.1041 1.0991 1.0989 1.0989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 2 2 2 5 5 6 18 10 10 13 10 10 11 8 8 9 9 9 12 1 1 11 8 8 17 10 10 16 4 4 9 12 12 14 13 13 15 3 3 7 3 3 3 20 20 26 19 19 19 28 28 29 1 1 1 1 1 1 3 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 5 6 12 6 12 12 19 13 22 22 11 15 15 9 14 14 12 21 21 11 16 16 17 18 18 16 23 23 9 17 17 14 24 24 15 25 25 7 13 13 20 26 27 26 27 27 28 29 30 29 30 30 103.2606 103.6147 101.9596 123.2428 110.3464 111.5393 116.932 120.2479 120.9607 118.7914 118.9557 121.1661 119.8782 120.0207 119.4937 120.4856 120.5417 118.1775 121.28 121.0173 118.992 119.9887 122.2201 116.8611 120.9188 119.0842 120.4628 120.4529 122.9621 122.4691 114.5687 120.9428 119.2727 119.7831 121.7759 122.1447 116.0794 123.0159 109.3751 127.609 103.5981 107.2564 107.2582 113.9345 113.9319 110.2113 110.917 111.8344 111.8378 107.4867 107.4893 107.0349 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 2 2 5 5 6 6 19 19 18 18 18 13 13 22 22 10 10 22 22 11 11 15 15 10 10 15 15 10 10 11 11 8 8 9 9 9 9 21 21 1 1 11 11 8 8 18 18 8 8 17 17 10 10 23 23 4 4 9 9 3 3 3 26 26 26 27 27 27 1 1 1 1 1 1 3 3 3 3 3 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 19 19 19 19 19 19 19 19 19 12 12 12 12 12 12 18 18 19 19 19 10 10 10 10 13 13 13 13 10 10 10 10 11 11 11 11 15 15 15 15 14 14 14 14 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 20 11 16 11 16 11 16 7 13 20 26 27 9 14 9 14 17 18 17 18 8 14 8 14 12 21 12 21 4 17 4 17 16 23 16 23 1 16 1 16 14 24 14 24 15 25 15 25 3 7 3 7 12 24 12 24 13 25 13 25 28 29 30 28 29 30 28 29 30 87.2629 -93.2608 -163.552 15.9243 -22.7532 156.7231 0.014 -179.9861 179.9665 -59.2227 59.1579 0.0784 -179.8432 179.9768 0.0552 -0.1329 179.8744 179.9665 -0.0262 -179.914 0.0069 0.1476 -179.9316 -0.2971 179.3832 179.6422 -0.6775 179.5815 -0.3008 -0.3564 179.7613 -179.9328 0.1444 0.146 -179.7768 179.9029 0.4318 0.2327 -179.2384 -179.7573 -0.1884 -0.2755 179.2934 -0.0446 179.9874 179.9478 -0.0202 -0.0831 179.9168 179.9241 -0.076 -0.013 -179.5797 179.9098 0.3431 -179.6314 0.3385 0.2516 -179.7786 -179.9847 -60.0059 60.0308 63.8295 -176.1917 -56.155 -63.7981 56.1807 176.2174 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 161 180 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 30 30 30 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= 10440 NPrTT= 53750 LenC2= 8556 LenP2D= 27527. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 4.39D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00137 0.00629 0.00654 0.00686 0.01139 0.01591 0.01646 0.01665 0.01713 0.01827 0.01846 0.01862 0.01990 0.02056 0.02076 0.02100 0.02118 0.02158 0.02180 0.04154 0.05366 0.05531 0.05888 0.05921 0.05987 0.09633 0.11691 0.13465 0.13675 0.13847 0.15301 0.15983 0.15999 0.16001 0.16010 0.16059 0.16162 0.16485 0.20969 0.21779 0.22436 0.23274 0.23727 0.24356 0.24679 0.24851 0.24967 0.24990 0.25002 0.25012 0.25145 0.25512 0.26268 0.27825 0.28954 0.31633 0.33149 0.33236 0.33279 0.33424 0.33591 0.33698 0.33802 0.33809 0.34129 0.34310 0.35068 0.35387 0.37989 0.38938 0.40435 0.42147 0.43091 0.43615 0.43959 0.44448 0.46382 0.49140 0.50653 0.53157 0.60227 0.91997 1.02227 1.04771 RFO step: Lambda=-1.03580033D-07. 1 2 0.00073714 0.00000054 0.00000052 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 3.51829 3.03842 3.03231 3.52643 2.64281 2.83735 2.40864 2.35922 2.62750 2.63087 1.93549 2.70725 2.67575 2.82927 2.69574 2.63327 2.07181 2.67371 2.61115 2.82900 2.64349 2.06989 2.76947 2.06747 2.06467 2.87859 2.08684 2.08696 2.08787 2.08512 2.08507 1.83673 1.86032 1.69966 2.14165 1.92420 1.94261 2.02910 2.12653 2.11545 2.04120 2.07998 2.11627 2.08692 2.07496 2.10067 2.10755 2.06249 2.06806 2.15259 2.07420 2.04330 2.16569 2.12712 2.03816 2.11790 2.09219 2.09766 2.09332 2.13089 2.14998 2.00231 2.05839 2.10567 2.11905 2.11917 2.08373 2.08028 2.16979 1.92307 2.19032 1.87004 1.87900 1.87849 1.96970 1.96947 1.89284 1.90868 1.94157 1.94122 1.88567 1.88578 1.89925 1.67791 -1.46304 -2.69789 0.44434 -0.26064 2.88159 -0.00109 3.14014 -3.12785 -1.00459 1.03264 -0.00124 -3.13750 -3.14000 0.00693 0.00212 -3.13994 3.14100 -0.00107 3.13460 -0.01235 -0.00141 3.13483 0.01278 -3.13830 -3.13430 -0.00220 -3.13744 0.00303 0.00976 -3.13296 -3.13875 -0.00098 0.00828 -3.13714 3.13242 -0.00985 0.00081 -3.14147 -3.13652 -0.00838 0.00575 3.13389 -0.00024 3.13996 -3.14134 -0.00115 0.00377 -3.13818 -3.13829 0.00294 -0.00472 -3.13275 3.14069 0.01266 3.13824 -0.00196 -0.00221 3.14078 -3.14123 -1.05975 1.06054 1.07672 -3.12498 -1.00469 -1.07675 1.00473 3.12502 -0.00011 0.00015 0.00014 -0.00008 0.00000 0.00002 -0.00009 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -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 0.00001 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 0.00000 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 0.00000 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 -0.00024 0.00019 0.00018 0.00008 -0.00006 0.00006 -0.00016 -0.00009 0.00002 -0.00002 -0.00002 -0.00005 0.00007 0.00007 0.00003 -0.00002 -0.00001 0.00008 -0.00004 0.00018 -0.00001 0.00001 0.00014 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00003 0.00003 -0.00005 0.00017 -0.00004 -0.00003 0.00005 -0.00010 -0.00005 0.00001 -0.00001 0.00000 -0.00002 0.00005 -0.00002 0.00001 -0.00004 0.00003 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00001 0.00000 -0.00004 0.00003 0.00008 0.00002 -0.00010 -0.00002 0.00000 0.00002 0.00005 0.00011 -0.00016 0.00008 0.00001 -0.00009 0.00000 -0.00001 -0.00004 0.00006 0.00003 -0.00005 0.00000 -0.00004 -0.00001 0.00000 0.00001 0.00003 0.00159 0.00162 0.00153 0.00156 0.00145 0.00147 -0.00003 0.00002 0.00015 0.00021 0.00013 -0.00008 -0.00005 -0.00021 -0.00018 0.00005 -0.00002 0.00018 0.00011 0.00002 -0.00002 0.00004 0.00000 0.00006 -0.00002 0.00004 -0.00004 -0.00001 0.00003 0.00001 0.00005 -0.00007 -0.00002 -0.00004 0.00001 -0.00003 -0.00005 0.00005 0.00003 -0.00003 -0.00006 0.00000 -0.00004 0.00002 0.00002 0.00009 0.00010 0.00007 0.00011 0.00000 0.00004 0.00005 0.00009 0.00000 0.00004 -0.00001 -0.00002 -0.00006 -0.00006 0.00013 0.00011 0.00011 0.00010 0.00009 0.00009 0.00010 0.00008 0.00008 -0.00020 0.00009 0.00008 -0.00023 0.00001 0.00004 -0.00003 0.00004 -0.00004 0.00002 0.00001 0.00000 -0.00004 0.00003 0.00000 0.00002 0.00001 -0.00002 -0.00001 -0.00008 -0.00004 -0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00003 -0.00003 0.00000 0.00002 0.00008 -0.00005 -0.00001 -0.00001 0.00003 -0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00003 -0.00004 0.00003 0.00003 -0.00006 0.00005 0.00002 -0.00006 0.00002 -0.00004 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00004 -0.00004 -0.00001 -0.00001 -0.00003 0.00004 0.00000 -0.00003 0.00003 0.00003 -0.00007 0.00002 -0.00003 0.00001 0.00003 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00031 0.00032 0.00034 0.00035 0.00025 0.00026 0.00011 0.00000 -0.00010 -0.00016 -0.00014 0.00019 0.00000 0.00029 0.00010 -0.00017 0.00002 -0.00027 -0.00007 -0.00010 0.00008 -0.00014 0.00005 -0.00019 0.00008 -0.00016 0.00011 0.00007 0.00007 0.00004 0.00003 0.00026 0.00006 0.00007 -0.00013 0.00017 0.00016 -0.00011 -0.00012 -0.00002 -0.00004 -0.00001 -0.00003 0.00010 0.00007 -0.00010 -0.00013 -0.00049 -0.00060 -0.00030 -0.00040 -0.00011 -0.00009 0.00009 0.00011 -0.00006 -0.00003 -0.00005 -0.00002 -0.00002 -0.00002 -0.00002 0.00006 0.00006 0.00007 0.00003 0.00003 0.00004 -0.00045 0.00028 0.00026 -0.00015 -0.00005 0.00011 -0.00019 -0.00005 -0.00002 0.00000 0.00000 -0.00005 0.00002 0.00010 0.00004 0.00000 0.00001 0.00006 -0.00005 0.00010 -0.00004 0.00001 0.00013 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00019 0.00005 -0.00008 0.00004 -0.00010 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00004 -0.00003 0.00003 -0.00002 -0.00001 0.00004 0.00001 -0.00005 0.00004 0.00002 -0.00006 0.00001 -0.00002 0.00001 0.00002 -0.00004 0.00002 0.00007 0.00004 -0.00011 0.00002 -0.00003 0.00002 0.00004 0.00007 -0.00012 0.00009 -0.00003 -0.00006 0.00003 -0.00008 -0.00002 0.00003 0.00004 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00190 0.00193 0.00187 0.00191 0.00170 0.00173 0.00008 0.00002 0.00005 0.00006 -0.00001 0.00011 -0.00005 0.00007 -0.00008 -0.00012 0.00001 -0.00009 0.00004 -0.00009 0.00007 -0.00010 0.00005 -0.00013 0.00006 -0.00012 0.00007 0.00006 0.00010 0.00005 0.00009 0.00018 0.00004 0.00003 -0.00012 0.00014 0.00010 -0.00005 -0.00009 -0.00005 -0.00011 -0.00001 -0.00007 0.00012 0.00009 -0.00001 -0.00004 -0.00042 -0.00048 -0.00030 -0.00036 -0.00006 0.00000 0.00009 0.00015 -0.00007 -0.00004 -0.00011 -0.00008 0.00010 0.00009 0.00010 0.00016 0.00015 0.00016 0.00013 0.00011 0.00012 3.51785 3.03870 3.03257 3.52628 2.64276 2.83746 2.40845 2.35918 2.62748 2.63087 1.93548 2.70720 2.67578 2.82936 2.69578 2.63327 2.07181 2.67377 2.61110 2.82910 2.64345 2.06990 2.76960 2.06747 2.06468 2.87861 2.08684 2.08697 2.08787 2.08513 2.08507 1.83668 1.86051 1.69970 2.14157 1.92424 1.94251 2.02909 2.12651 2.11545 2.04122 2.07997 2.11631 2.08689 2.07499 2.10065 2.10754 2.06253 2.06807 2.15254 2.07424 2.04332 2.16563 2.12713 2.03815 2.11791 2.09221 2.09762 2.09335 2.13096 2.15002 2.00221 2.05840 2.10563 2.11907 2.11922 2.08380 2.08017 2.16988 1.92304 2.19026 1.87007 1.87892 1.87847 1.96974 1.96951 1.89283 1.90868 1.94155 1.94123 1.88566 1.88579 1.89926 1.67981 -1.46111 -2.69601 0.44625 -0.25894 2.88332 -0.00101 3.14017 -3.12780 -1.00453 1.03262 -0.00113 -3.13754 -3.13992 0.00685 0.00200 -3.13993 3.14090 -0.00103 3.13451 -0.01228 -0.00151 3.13488 0.01265 -3.13825 -3.13442 -0.00213 -3.13738 0.00312 0.00981 -3.13288 -3.13856 -0.00095 0.00831 -3.13726 3.13257 -0.00975 0.00076 -3.14156 -3.13657 -0.00848 0.00574 3.13382 -0.00011 3.14005 -3.14135 -0.00118 0.00335 -3.13866 -3.13858 0.00259 -0.00478 -3.13275 3.14078 0.01281 3.13817 -0.00200 -0.00232 3.14070 -3.14113 -1.05966 1.06064 1.07688 -3.12483 -1.00454 -1.07662 1.00484 3.12514 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000153 0.000022 0.005402 0.000737 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.955378e-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 R26 R27 R28 R29 R30 R31 1 1 1 1 3 3 4 7 8 8 8 9 9 9 10 11 11 12 13 13 14 14 15 16 17 19 19 19 20 20 20 2 5 6 12 18 19 15 18 10 13 22 10 11 15 14 12 21 16 17 18 16 23 17 24 25 20 26 27 28 29 30 1.8618 1.6079 1.6046 1.8661 1.3985 1.5015 1.2746 1.2484 1.3904 1.3922 1.0242 1.4326 1.4159 1.4972 1.4265 1.3935 1.0964 1.4149 1.3818 1.497 1.3989 1.0953 1.4655 1.0941 1.0926 1.5233 1.1043 1.1044 1.1049 1.1034 1.1034 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 2 2 2 5 5 6 18 10 10 13 10 10 11 8 8 9 9 9 12 1 1 11 8 8 17 10 10 16 4 4 9 12 12 14 13 13 15 3 3 7 3 3 3 20 20 26 19 19 19 28 28 29 1 1 1 1 1 1 3 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 5 6 12 6 12 12 19 13 22 22 11 15 15 9 14 14 12 21 21 11 16 16 17 18 18 16 23 23 9 17 17 14 24 24 15 25 25 7 13 13 20 26 27 26 27 27 28 29 30 29 30 30 105.2371 106.5884 97.3832 122.7075 110.2484 111.3036 116.2589 121.841 121.2065 116.9523 119.1741 121.2533 119.5718 118.8865 120.3594 120.7535 118.1721 118.4913 123.3343 118.8428 117.0725 124.0847 121.8751 116.7782 121.3467 119.8739 120.1871 119.9386 122.0911 123.1848 114.7241 117.937 120.6459 121.4125 121.4197 119.3888 119.1914 124.3201 110.1836 125.4963 107.1452 107.6588 107.6295 112.8557 112.8424 108.452 109.3593 111.2436 111.2239 108.0408 108.0475 108.8191 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 2 2 5 5 6 6 19 19 18 18 18 13 13 22 22 10 10 22 22 11 11 15 15 10 10 15 15 10 10 11 11 8 8 9 9 9 9 21 21 1 1 11 11 8 8 18 18 8 8 17 17 10 10 23 23 4 4 9 9 3 3 3 26 26 26 27 27 1 1 1 1 1 1 3 3 3 3 3 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 19 19 19 19 19 19 19 19 12 12 12 12 12 12 18 18 19 19 19 10 10 10 10 13 13 13 13 10 10 10 10 11 11 11 11 15 15 15 15 14 14 14 14 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 11 16 11 16 11 16 7 13 20 26 27 9 14 9 14 17 18 17 18 8 14 8 14 12 21 12 21 4 17 4 17 16 23 16 23 1 16 1 16 14 24 14 24 15 25 15 25 3 7 3 7 12 24 12 24 13 25 13 25 28 29 30 28 29 30 28 29 96.1374 -83.8262 -154.5776 25.4589 -14.9336 165.1028 -0.0625 179.917 -179.2126 -57.5586 59.1657 -0.0711 -179.7654 -179.9087 0.397 0.1216 -179.9053 179.9658 -0.0611 179.5994 -0.7075 -0.0807 179.6124 0.732 -179.8116 -179.5824 -0.1261 -179.7619 0.1733 0.5593 -179.5055 -179.8369 -0.0564 0.4745 -179.7449 179.4746 -0.5646 0.0465 -179.9927 -179.7092 -0.4799 0.3294 179.5587 -0.0137 179.9062 -179.9855 -0.0657 0.2162 -179.8045 -179.8105 0.1687 -0.2706 -179.4936 179.9484 0.7254 179.8078 -0.1123 -0.1267 179.9533 -179.9792 -60.719 60.7647 61.6914 -179.0484 -57.5648 -61.6934 57.5668 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 289.1955031999998 AuxInfo=1/0/N:20,19,16,14,11,17,12,9,10,13,15,18,2,8,4,7,5,6,3,1/E:(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1,18.1/rA:30SFOO1O1O1O1NC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:s1;;;s1;s1;;;;s8s9;s9;s1s11;s8;s10;s4s9;s12s14;s13s15;s3s7s13;s3;s19;s11;s8;s14;s16;s17;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.582153 0.000000 8.501512 8.971827 0.000000 5.373981 5.783100 5.922261 0.000000 1.433438 2.366090 9.046792 6.641673 0.000000 1.429350 2.368734 9.169916 5.147513 2.518757 0.000000 9.155090 9.590471 2.264044 5.206744 9.978606 9.523932 0.000000 5.909535 6.431200 2.598099 4.096288 6.526266 6.588093 3.629040 0.000000 4.013765 4.578304 4.905982 2.371524 5.003061 4.391240 5.173211 2.437286 0.000000 4.512279 5.085717 3.993031 3.638590 5.170852 5.223700 4.849263 1.397340 1.416681 0.000000 2.706184 3.353127 6.260059 2.850072 3.856567 2.998850 6.569406 3.712190 1.406842 2.432281 0.000000 1.712695 2.561166 6.790762 4.239392 2.587524 2.602672 7.485905 4.197209 2.429597 2.799876 1.390996 0.000000 6.741073 7.223661 2.348890 3.578370 7.546097 7.194861 2.434944 1.409922 2.816373 2.434199 4.222993 5.058845 0.000000 3.990526 4.598544 4.804952 4.834044 4.292204 5.006356 6.062101 2.435943 2.464909 1.422627 2.819515 2.432135 3.730658 0.000000 5.203153 5.674549 4.819856 1.212950 6.327943 5.282402 4.421974 2.883402 1.482111 2.525251 2.500653 3.781520 2.475401 3.829147 0.000000 2.698233 3.402043 6.158399 5.054251 2.920367 3.855062 7.258188 3.689320 2.812725 2.416916 2.429117 1.414035 4.851064 1.381107 4.294811 0.000000 6.484889 6.942427 3.613801 2.365777 7.490114 6.692473 2.941627 2.417112 2.493751 2.834640 3.798274 4.922494 1.350564 4.256655 1.481830 5.097657 0.000000 8.208940 8.669049 1.370890 4.851891 8.946767 8.694522 1.203554 2.484909 4.320850 3.783344 5.726789 6.511295 1.506018 4.918513 3.866359 6.161258 2.486427 0.000000 9.960972 10.414438 1.478815 7.253689 10.459353 10.645308 2.714149 4.070328 6.378925 5.460713 7.738230 8.253122 3.735799 6.188798 6.205480 7.560125 4.897321 2.429545 0.000000 10.204925 10.660956 2.349046 8.246119 10.509326 11.043748 4.166221 4.564103 6.996417 5.854768 8.261792 8.540086 4.668542 6.254748 7.112353 7.628833 5.960180 3.641844 1.510274 0.000000 2.894642 3.439448 7.047507 2.529784 4.234856 2.666307 7.056313 4.593559 2.159825 3.424799 1.104004 2.179081 4.855273 3.923390 2.684700 3.440253 4.145639 6.350512 8.512699 9.155593 0.000000 6.489016 7.001954 2.176192 5.120804 6.926171 7.300627 3.825614 1.025172 3.371876 2.115998 4.543924 4.803788 2.105028 2.649594 3.908066 4.021408 3.324132 2.622181 3.539515 3.750378 5.498194 0.000000 4.846306 5.405759 4.597790 5.788796 4.902074 5.958603 6.208540 2.676707 3.451352 2.185670 3.907542 3.420413 4.082798 1.088032 4.708123 2.148135 4.879203 5.013752 5.851723 5.669680 5.011403 2.453721 0.000000 2.833645 3.481104 6.915750 6.131776 2.506102 4.157531 8.201930 4.583149 3.912513 3.419025 3.419215 2.174936 5.833395 2.150915 5.394549 1.099926 6.169944 7.067589 8.254070 8.147524 4.342860 4.741086 2.478969 0.000000 7.386834 7.806710 4.051599 2.615044 8.461133 7.458393 2.709526 3.421739 3.477725 3.930299 4.680659 5.895839 2.144712 5.352457 2.196458 6.166467 1.095841 2.731823 5.124858 6.370313 4.841734 4.242082 5.959476 7.246931 0.000000 10.417117 10.731944 2.091535 7.424497 10.999232 11.086451 2.668855 4.557812 6.748777 5.934269 8.121651 8.712051 4.052652 6.741832 6.444949 8.091415 5.085665 2.679220 1.104060 2.202909 8.838922 4.135935 6.466468 8.821469 5.176229 0.000000 10.415060 10.987464 2.091568 7.425114 10.935562 10.998358 2.668179 4.558406 6.747547 5.933909 8.119626 8.711228 4.052275 6.741255 6.444354 8.090659 5.084587 2.678787 1.104072 2.202886 8.834377 4.137518 6.465576 8.819182 5.174462 1.811129 0.000000 11.295741 11.741641 3.336997 9.259257 11.574293 12.141172 4.862980 5.655776 8.083815 6.953560 9.358079 9.635569 5.684051 7.335163 8.147838 8.704689 6.940107 4.536144 2.161991 1.099103 10.243562 4.849288 6.711341 9.189911 7.260777 2.585290 2.585061 0.000000 9.856741 10.446709 2.603544 8.249889 10.060847 10.702800 4.576356 4.440181 6.842272 5.637994 8.044480 8.226855 4.735407 5.905267 7.090781 7.252650 6.047372 3.910261 2.173276 1.098929 8.975587 3.565291 5.254960 7.707560 6.556223 3.116954 2.552469 1.772440 0.000000 9.859314 10.184692 2.603799 8.249711 10.128792 10.791560 4.576898 4.440008 6.843877 5.638804 8.046909 8.228156 4.736071 5.906366 7.091686 7.253928 6.048590 3.910805 2.173304 1.098909 8.980376 3.563940 5.256485 7.710563 6.557866 2.552395 3.116965 1.772454 1.767145 0.000000 0.7650265 0.1305450 0.1141965 -18.78085 -18.75785 -14.09358 -10.06891 -10.00932 -10.00594 -10.00220 -9.98955 -9.97172 -9.96467 -9.96121 -9.95862 -9.95562 -9.93924 -9.92160 -7.97781 -5.99683 -5.99571 -5.99249 -1.20600 -1.08022 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5.394616 5.445069 4.858221 1.390412 1.432616 0.000000 2.816553 3.618806 6.285767 2.877146 4.082785 3.152947 6.577327 3.718881 1.415947 2.456614 0.000000 1.866107 2.800284 6.761327 4.267769 2.853844 2.869317 7.462642 4.162652 2.410335 2.772320 1.393466 0.000000 6.861546 7.367671 2.375229 3.654928 7.759907 7.370245 2.443400 1.392199 2.817861 2.431853 4.233591 5.029321 0.000000 4.113288 4.665844 4.793270 4.911683 4.511876 5.267621 6.078118 2.444009 2.485435 1.426523 2.852346 2.411066 3.731554 0.000000 5.329569 5.931910 4.853984 1.274596 6.557977 5.407129 4.409415 2.881742 1.497184 2.553348 2.517717 3.783508 2.483622 3.862109 0.000000 2.808469 3.471963 6.169630 5.143440 3.135980 4.126644 7.295791 3.715888 2.855930 2.445350 2.480607 1.414868 4.877083 1.398875 4.353109 0.000000 6.601863 7.142134 3.673533 2.411896 7.708899 6.820933 2.945318 2.424698 2.494956 2.855408 3.802293 4.904164 1.381760 4.281533 1.465541 5.143139 0.000000 8.317808 8.777572 1.398514 4.921838 9.142900 8.864152 1.248446 2.461171 4.312969 3.765611 5.727939 6.468159 1.497043 4.900562 3.866479 6.168623 2.510495 0.000000 10.110859 10.500463 1.501460 7.362745 10.685774 10.887195 2.784618 4.106214 6.416778 5.485849 7.785283 8.249938 3.771522 6.208306 6.248363 7.600014 4.959733 2.463383 0.000000 10.470283 10.817199 2.433773 8.448149 10.847185 11.423920 4.271322 4.718409 7.144318 5.995011 8.423144 8.654549 4.793272 6.394524 7.252877 7.783872 6.107232 3.734120 1.523282 0.000000 2.983987 3.769303 7.073816 2.535678 4.439811 2.741152 7.057671 4.592928 2.165165 3.443698 1.096352 2.196083 4.864553 3.948600 2.699137 3.483757 4.143663 6.352197 8.557198 9.308941 0.000000 6.620704 7.076721 2.138976 5.179048 7.150882 7.534693 3.814457 1.024216 3.371508 2.111390 4.560945 4.781049 2.068773 2.665817 3.904496 4.055437 3.322764 2.566091 3.544595 3.891463 5.505436 0.000000 4.973176 5.427872 4.570243 5.873594 5.114060 6.240762 6.225612 2.691944 3.476600 2.192282 3.947671 3.411751 4.082002 1.095341 4.743315 2.164723 4.908371 4.989534 5.857870 5.796608 5.043893 2.477360 0.000000 2.912362 3.468562 6.929908 6.210249 2.692337 4.428183 8.244638 4.618221 3.949502 3.448508 3.460051 2.185609 5.861074 2.179252 5.446598 1.094057 6.213844 7.077925 8.299653 8.311683 4.376161 4.790945 2.515823 0.000000 7.528910 8.048892 4.069144 2.698425 8.698207 7.599398 2.653162 3.404981 3.498870 3.947332 4.712390 5.901608 2.141189 5.373013 2.214375 6.220288 1.092578 2.716410 5.135184 6.450307 4.879963 4.205045 5.973884 7.296597 0.000000 10.567120 10.809864 2.116560 7.516175 11.251681 11.302007 2.709541 4.589484 6.779201 5.958863 8.161135 8.709288 4.076892 6.768086 6.473121 8.137857 5.129492 2.700429 1.104308 2.201507 8.872127 4.142880 6.484976 8.876325 5.163261 0.000000 10.565333 11.107454 2.116226 7.527779 11.141416 11.243832 2.730070 4.587449 6.783061 5.957082 8.166106 8.708141 4.084061 6.759250 6.482749 8.131171 5.141942 2.711640 1.104373 2.201394 8.880513 4.135032 6.470284 8.864360 5.180820 1.791967 0.000000 11.574734 11.906273 3.402213 9.422593 11.937024 12.524565 4.909989 5.799786 8.217831 7.092505 9.512547 9.759260 5.777024 7.495029 8.255643 8.881869 7.045888 4.590070 2.157982 1.104852 10.382800 4.992961 6.873249 9.388937 7.286185 2.547798 2.547652 0.000000 10.166083 10.657475 2.696173 8.499281 10.413914 11.151350 4.703765 4.636496 7.037866 5.822256 8.256093 8.387689 4.897471 6.085299 7.278902 7.447411 6.236770 4.025151 2.180802 1.103400 9.181442 3.748564 5.416754 7.908357 6.678998 3.117351 2.549849 1.786976 0.000000 10.167920 10.346480 2.696247 8.488876 10.531966 11.210049 4.691674 4.638413 7.034058 5.824011 8.251105 8.388845 4.891349 6.095095 7.270204 7.454702 6.226358 4.017420 2.180532 1.103371 9.173246 3.757142 5.434310 7.921790 6.665215 2.549686 3.117094 1.787028 1.794541 0.000000 0.7075924 0.1259085 0.1103234 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= 216 216 216 216 216 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 10440 NPrTT= 53750 LenC2= 8482 LenP2D= 27157. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 5.18D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 215 215 215 215 215 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1389.85426653370 -1389.94460062294 -0.090334089241 -1389.79477257855 0.149828044389 -1387.83542552790 1.959347050649 -1387.83551024049 -0.000084712584 -1387.42209354259 0.413416697899 -1388.70350587026 -1.281412327668 -1381.19316254079 7.510343329468 -1389.91526552666 -8.722102985875 -1390.25494899289 -0.339683466229 -1390.49470955223 -0.239760559341 -1390.54392484035 -0.049215288117 -1390.55318011410 -0.009255273753 -1390.55709572964 -0.003915615541 -1390.55750029983 -0.000404570188 -1390.55755656053 -0.000056260702 -1390.55756731734 -0.000010756807 -1390.55756900938 -0.000001692036 -1390.55756936601 -0.000000356629 -1390.55756960765 -0.000000241643 -1390.55756961332 -0.000000005674 -1390.55756961903 -0.000000005710 -1390.55756961920 -0.000000000168 -1390.55756961919 0.000000000012 -1390.55756961923 -0.000000000036 -1390.55756962 25 1.387444854530e+03 -6.589319244752e+03 2.151299694907e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956349. IVT= 177298 IEndB= 177298 NGot= 939524096 MDV= 598572128 LenX= 598572128 LenY= 598519703 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.80880528e+00 2.54316772e+00 7.67240534e-02 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 16 9 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.095964783 0.001046506 -0.002745864 -0.026498376 -0.006412761 0.141104287 -0.009054397 0.016307732 -0.000254483 -0.040109665 -0.076310110 0.000420322 -0.064554444 0.176065216 -0.060726957 -0.072249158 -0.170718919 -0.079484217 0.041052169 -0.058360228 0.001051680 -0.003054223 -0.012111203 -0.000075432 -0.002994184 0.003110456 -0.000916639 0.013870548 0.011210793 0.000884657 -0.007349326 -0.014005083 0.000852627 0.065040035 0.001840724 0.000677644 0.013075961 0.027636396 -0.000026113 0.006446253 -0.005143933 -0.000530170 0.043998431 0.061929859 -0.000235881 -0.013907821 0.015359959 0.000979461 -0.017309622 -0.023904402 -0.000073368 -0.046479059 0.037623230 -0.000926024 -0.001773914 0.000878376 -0.000035077 0.006911578 0.009822141 -0.000020830 0.003189748 0.003153718 0.000002311 0.001046759 -0.003609530 0.000027138 0.002287142 0.003892004 -0.000017257 0.000870512 -0.002687601 -0.000109237 0.002502502 0.003898484 0.000034390 0.003507367 0.000463063 -0.001462780 0.003454279 0.000494272 0.001551924 0.003964581 0.000569203 0.000049116 -0.000869649 -0.001058989 -0.003982730 -0.000978809 -0.000979372 0.003987501 0.176065216 0.039331268 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1390.66328425241 -1390.66331612845 -0.000031876037 -1390.66330528848 0.000010839965 -1390.66331697789 -0.000011689407 -1390.66332555674 -0.000008578847 -1390.66332371900 0.000001837739 -1390.66332589882 -0.000002179819 -1390.66332576296 0.000000135853 -1390.66332601145 -0.000000248487 -1390.66332602106 -0.000000009612 -1390.66332602141 -0.000000000346 -1390.66332602146 -0.000000000052 -1390.66332602150 -0.000000000040 -1390.66332602153 -0.000000000029 -1390.66332602 14 1.385150333497e+03 -6.488109875277e+03 2.102637713492e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956349. IVT= 177298 IEndB= 177298 NGot= 939524096 MDV= 598572128 LenX= 598572128 LenY= 598519703 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.342247 -24.257643 -18.851331 -18.813102 -18.811778 -18.803416 -18.758367 -14.101115 -10.075832 -10.016396 -10.014178 -10.006585 -9.996375 -9.993862 -9.973938 -9.968482 -9.967053 -9.966538 -9.948256 -9.927770 -7.932930 -5.952810 -5.951278 -5.950077 -1.060083 -1.051210 -0.998017 -0.975444 -0.957149 -0.945644 -0.931113 -0.842776 -0.778395 -0.760987 -0.740846 -0.735207 -0.686307 -0.647798 -0.627489 -0.605407 -0.601991 -0.562018 -0.546811 -0.538453 -0.518601 -0.482384 -0.476720 -0.475685 -0.470169 -0.453201 -0.443528 -0.441694 -0.440267 -0.431106 -0.422643 -0.411686 -0.398856 -0.391880 -0.384155 -0.377954 -0.369492 -0.363048 -0.354922 -0.353779 -0.347185 -0.327811 -0.322174 -0.311679 -0.299597 -0.293015 -0.287080 -0.284193 -0.279538 -0.276630 -0.273401 -0.234725 -0.218252 -0.156305 -0.140471 -0.109521 -0.100400 -0.065911 -0.036382 -0.017962 -0.001874 0.001054 0.014815 0.039053 0.058187 0.066524 0.076458 0.085852 0.104554 0.111145 0.115643 0.125222 0.128722 0.131582 0.141336 0.146863 0.152051 0.159190 0.165848 0.179176 0.183539 0.202624 0.209048 0.217077 0.224788 0.235365 0.239580 0.241336 0.250518 0.255819 0.258541 0.264344 0.272345 0.278996 0.283903 0.295997 0.299489 0.305424 0.312809 0.315799 0.330916 0.335433 0.342552 0.357210 0.364275 0.369021 0.374230 0.379037 0.397171 0.402941 0.410785 0.417751 0.432805 0.437587 0.446574 0.458415 0.475468 0.479543 0.492720 0.500643 0.507126 0.523060 0.565151 0.574444 0.579777 0.582500 0.589384 0.607438 0.621335 0.624964 0.654885 0.671032 0.683853 0.704049 0.721304 0.729129 0.750703 0.759844 0.763488 0.771182 0.774273 0.784354 0.808034 0.811033 0.811481 0.832696 0.840739 0.856688 0.872190 0.899465 0.911620 0.922023 0.932901 0.937496 0.942653 0.969166 0.982270 1.005054 1.018915 1.029329 1.032952 1.048810 1.058236 1.064954 1.101240 1.120998 1.139108 1.169495 1.221946 1.286961 1.308955 1.329536 1.349186 1.398330 1.410251 1.427978 1.623971 1.677002 1.718078 1.732818 4.974224 5.025756 5.063057 7.270019 22.215883 22.394057 22.455529 22.463905 22.523393 22.533026 22.562111 22.587027 22.625801 22.670193 22.699017 22.734241 31.454418 41.394056 41.400000 41.472151 41.506428 41.547184 52.851435 191.499713 121.098297 37.171959 29.115825 29.117663 29.117869 29.116823 29.117443 22.044125 15.955759 15.954428 15.954234 15.955477 15.952474 15.959760 15.954503 15.954283 15.952731 15.952431 15.952606 15.956457 18.407678 17.469286 17.476916 17.477368 3.326776 2.473948 3.201043 2.792966 2.275195 2.242811 2.882479 1.594069 1.758832 1.744637 1.725417 1.642936 2.079089 2.106922 1.618283 1.644875 1.958798 1.622008 1.579458 1.487094 2.034003 1.889362 1.513692 1.202350 2.416832 1.703965 1.521360 1.119614 2.312129 2.289100 1.524012 1.316263 1.676028 1.666368 1.301412 1.691128 1.294111 1.434890 2.033734 1.320233 1.959334 2.962407 2.930797 2.560856 2.201233 1.861840 2.024486 2.118988 1.549037 2.513942 2.477316 1.819551 2.390762 3.335332 2.172061 2.002416 2.176773 2.392188 2.175076 2.891857 2.917509 2.128267 2.022461 1.675714 1.232180 1.534554 1.179908 2.093478 2.040324 1.818562 1.530696 1.585468 1.338460 1.165636 1.676206 1.623107 1.236995 1.153322 1.693158 1.252174 2.069793 1.789244 1.129722 2.028151 1.166201 1.154130 1.407909 1.611493 1.756459 1.783171 1.268970 1.759006 1.583540 1.382793 1.850431 2.010537 1.684122 1.755269 1.883274 2.063170 1.421907 2.099965 1.615232 2.298447 2.205429 2.183361 1.605091 2.211686 2.845431 2.313290 1.853285 2.377665 2.843454 2.055629 1.637485 2.213555 2.180382 1.719833 2.482139 2.348669 2.406974 2.992815 2.624817 2.888814 2.189511 2.847967 2.408064 2.559870 2.603209 2.393608 2.628295 2.424066 2.653920 2.572319 2.602913 2.476963 2.592128 2.756476 2.660943 2.654070 2.699547 2.549712 2.636394 2.729173 2.654982 2.693393 2.947448 2.786725 2.856625 3.186187 3.279403 2.956582 2.917207 3.013010 3.054222 2.920928 3.013192 2.695321 2.891282 2.985749 2.470586 2.649615 2.805770 2.888087 2.884044 2.961357 2.833030 2.734793 2.790678 3.234128 2.927160 3.014089 4.920036 3.214924 4.761129 3.772772 5.080285 5.197163 5.405367 5.656585 13.792104 13.872580 13.883181 29.702605 57.410667 57.409962 57.405836 57.412071 57.405155 57.402396 57.394434 57.382743 57.401695 57.398515 57.388833 57.386183 80.071843 105.854560 105.854088 105.848663 105.840649 105.843394 135.458290 495.302797 1.385150333497D+03 PT3921.100S 2018-04-13T13:43:01.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S F O O O O O N C C C C C C C C C C C C H H H H H H H H H H 1.253796 -0.325004 -0.305013 -0.190882 -0.528644 -0.513125 -0.172011 -0.462781 0.188291 0.321268 -0.315086 -0.273243 0.205394 -0.388952 0.142291 -0.176664 -0.407545 0.174292 -0.223371 -0.683119 0.316949 0.356401 0.256719 0.286025 0.291465 0.240559 0.240554 0.227395 0.232040 0.231999 0.00000 -18.80342 -18.75837 -14.10112 -10.07583 -10.01640 -10.01418 -10.00659 -9.99637 -9.99386 -9.97394 -9.96848 -9.96705 -9.96654 -9.94826 -9.92777 -7.93293 -5.95281 -5.95128 -5.95008 -1.06008 -1.05121 -0.99802 -0.97544 -0.95715 -0.94564 -0.93111 -0.84278 -0.77839 -0.76099 -0.74085 -0.73521 -0.68631 -0.64780 -0.62749 -0.60541 -0.60199 -0.56202 -0.54681 -0.53845 -0.51860 -0.48238 -0.47672 -0.47569 -0.47017 -0.45320 -0.44353 -0.44169 -0.44027 -0.43111 -0.42264 -0.41169 -0.39886 -0.39188 -0.38416 -0.37795 -0.36949 -0.36305 -0.35492 -0.35378 -0.34719 -0.32781 -0.32217 -0.31168 -0.29960 -0.29302 -0.28708 -0.28419 -0.27954 -0.27663 -0.27340 -0.23473 -0.21825 -0.15630 -0.14047 -0.10952 -0.10040 -0.06591 -0.03638 -0.01796 -0.00187 0.00105 0.01482 0.03905 0.05819 0.06652 0.07646 0.08585 0.10455 0.11114 0.11564 0.12522 0.12872 0.13158 0.14134 0.14686 0.15205 0.15919 0.16585 0.17918 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6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74109 1.22730 0.97835 1.00453 1.17382 0.53400 1.79807 1.79649 1.79513 0.20871 0.20743 0.20987 0.71760 0.71274 0.66267 0.45666 0.21621 0.47277 1.13116 0.86131 1.02632 0.95742 1.39037 1.38597 1.07042 0.54957 0.54341 0.42824 1.13238 0.85932 0.94574 0.90396 1.07390 1.08902 1.25674 0.30297 0.27818 0.47993 1.13255 0.85914 0.97650 0.87206 1.27328 1.10018 0.98509 0.40912 0.26312 0.36109 1.13290 0.85881 0.98910 1.01118 1.21885 0.93021 1.10184 0.47324 0.33483 0.42756 1.13291 0.85878 0.99131 1.01079 1.21061 0.88805 1.14979 0.46617 0.30836 0.45064 1.13256 0.85911 0.98080 0.85432 1.20297 1.15583 1.01014 0.32369 0.31251 0.36706 1.15907 0.83116 0.82225 0.75408 0.98480 1.00334 1.14809 0.10308 0.19813 0.44324 1.17432 0.81378 0.75143 0.48761 0.91358 0.90257 0.80044 -0.08906 -0.18114 0.24221 1.17437 0.81385 0.76567 0.33631 0.83120 0.95956 0.78801 0.03050 -0.18636 0.18430 1.17437 0.81390 0.75394 0.60436 0.92752 0.96564 0.72205 0.06875 0.12415 0.17404 1.17440 0.81386 0.74583 0.64948 0.76210 0.95588 0.86958 -0.05108 -0.02723 0.27158 1.17437 0.81391 0.76572 0.36772 0.88430 0.88401 0.81219 -0.05430 -0.05866 0.21610 1.17432 0.81409 0.74825 0.54707 0.91863 0.92224 0.79073 0.08899 0.12305 0.24636 1.17451 0.81387 0.78309 0.30089 0.91371 0.87203 0.72677 0.01990 0.06053 0.18478 1.17439 0.81403 0.75729 0.55548 0.92732 0.94131 0.74211 -0.00864 0.08036 0.19980 1.17435 0.81396 0.75186 0.58739 0.92422 0.94056 0.75818 0.09269 0.11673 0.22069 1.17456 0.81388 0.80004 0.22487 0.91549 0.80095 0.74752 0.08493 0.08212 0.16846 1.17446 0.81419 0.75260 0.60530 0.65574 0.92625 0.98633 0.04437 0.05817 0.20005 1.17421 0.81437 0.72554 0.68619 0.93223 0.85464 0.93780 0.21986 0.10798 0.21942 0.49724 0.17418 0.48020 0.15916 0.51170 0.23274 0.50546 0.20274 0.50273 0.20216 0.51192 0.24567 0.51204 0.24606 0.50571 0.26635 0.50841 0.26077 0.50835 0.26024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S F O O O O O N C C C C C C C C C C C C H H H H H H H H H H 1.086537 -0.344188 -0.322134 -0.232129 -0.478516 -0.467414 -0.198998 -0.447251 0.184260 0.302584 -0.328711 -0.164417 0.194653 -0.373722 0.149922 -0.183470 -0.380634 0.187180 -0.217468 -0.672250 0.328578 0.360639 0.255553 0.291798 0.295106 0.242417 0.241907 0.227935 0.230820 0.231411 0.00000 4.12230455e+00 2.71125906e+00 -2.28959248e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 10.4779 6.8913 -0.5820 12.5545 -142.9504 -130.6812 -126.4355 15.8712 2.4592 -0.3481 -9.5947 2.6745 6.9202 15.8712 2.4592 -0.3481 444.8204 45.0701 -1.2209 62.5043 54.7401 -3.3587 52.0405 -14.2702 6.2638 0.9497 -9944.9711 -1823.5044 -264.3635 591.9025 -8.1269 -10.0913 -3.6518 9.4876 -8.8212 -1950.7552 -1697.3117 -334.1204 4.2039 -28.0345 11.6170 0 -1390.663326 3.985E-9 4.527E-5 -7.1334089,1.9884304,5.1449786,11.7998627,1.8283662,-0.2588118 C01 [X(C12H10F1N1O5S1)] 4.1223045 2.7112591 -0.2289592 @ 0.000168004 0.000010000 0.000224989 0.000012349 -0.000009342 -0.000105518 -0.000024593 -0.000013161 0.000006911 0.000041997 0.000079926 0.000005740 -0.000053620 0.000122821 -0.000075959 -0.000049534 -0.000122399 -0.000039368 -0.000003591 -0.000005449 0.000008842 -0.000016850 0.000004294 0.000007981 -0.000009790 0.000028905 0.000010533 0.000024475 -0.000009176 -0.000008867 0.000035327 -0.000001514 -0.000010083 -0.000122867 -0.000002480 -0.000009148 -0.000012252 -0.000017644 -0.000005495 -0.000029210 0.000002481 -0.000007623 -0.000056989 -0.000118973 -0.000004893 0.000042838 0.000004375 0.000006935 0.000021621 0.000025863 0.000008128 0.000020067 0.000014716 -0.000008415 0.000022830 0.000005621 -0.000007852 -0.000003560 0.000011367 0.000001354 -0.000004960 0.000000275 0.000003526 0.000001874 -0.000000258 0.000001358 0.000002329 -0.000000069 -0.000000348 -0.000004803 -0.000001423 -0.000004609 -0.000001385 -0.000003289 0.000004372 -0.000005522 -0.000000483 0.000002196 0.000000180 -0.000003932 0.000002166 0.000002458 -0.000000440 -0.000002019 0.000001147 -0.000001230 -0.000000855 0.000002028 0.000000619 -0.000003979 289.1955031999998 AuxInfo=1/0/N:20,19,16,14,11,17,12,9,10,13,15,18,2,8,4,7,5,6,3,1/E:(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1,18.1/rA:30SFOO1O1O1O1NC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:s1;;;s1;s1;;;;s8s9;s9;s1s11;s8;s10;s4s9;s12s14;s13s15;s3s7s13;s3;s19;s11;s8;s14;s16;s17;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000289417 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H10FNO5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 289.1955031999998 0 1 AuxInfo=1/0/N:20,19,16,14,11,17,12,9,10,13,15,18,2,8,4,7,5,6,3,1/E:(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1,18.1/rA:30SFOO1O1O1O1NC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:s1;;;s1;s1;;;;s8s9;s9;s1s11;s8;s10;s4s9;s12s14;s13s15;s3s7s13;s3;s19;s11;s8;s14;s16;s17;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24215.inp" -scrdir="/scratch/" chk=000289417-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 000289417 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 32 19 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000228 0.000046 0.028321 0.008255 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.544677e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1609.6585120014 228 532 228 77 77 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 289.1955031999998 AuxInfo=1/0/N:20,19,16,14,11,17,12,9,10,13,15,18,2,8,4,7,5,6,3,1/E:(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1,18.1/rA:30SFOO1O1O1O1NC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:s1;;;s1;s1;;;;s8s9;s9;s1s11;s8;s10;s4s9;s12s14;s13s15;s3s7s13;s3;s19;s11;s8;s14;s16;s17;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.861800 0.000000 8.625114 9.047005 0.000000 5.485814 6.088741 6.025837 0.000000 1.607862 2.761341 9.247942 6.863116 0.000000 1.604628 2.783334 9.386715 5.193149 2.819270 0.000000 9.278629 9.733822 2.341638 5.249473 10.196515 9.680035 0.000000 6.028603 6.534814 2.607748 4.156313 6.741785 6.791574 3.636265 0.000000 4.133402 4.791739 4.924540 2.427714 5.228475 4.558824 5.173809 2.431079 0.000000 4.638205 5.215437 3.992151 3.717986 5.394615 5.445069 4.858222 1.390413 1.432617 0.000000 2.816552 3.618806 6.285768 2.877146 4.082785 3.152947 6.577327 3.718882 1.415947 2.456614 0.000000 1.866107 2.800284 6.761327 4.267769 2.853844 2.869317 7.462642 4.162652 2.410335 2.772319 1.393466 0.000000 6.861546 7.367671 2.375230 3.654928 7.759906 7.370244 2.443400 1.392199 2.817861 2.431853 4.233591 5.029321 0.000000 4.113288 4.665844 4.793270 4.911683 4.511876 5.267621 6.078118 2.444009 2.485435 1.426523 2.852346 2.411066 3.731554 0.000000 5.329569 5.931910 4.853984 1.274596 6.557977 5.407128 4.409415 2.881742 1.497184 2.553348 2.517717 3.783507 2.483622 3.862109 0.000000 2.808468 3.471963 6.169631 5.143440 3.135980 4.126643 7.295791 3.715888 2.855929 2.445350 2.480606 1.414868 4.877083 1.398875 4.353108 0.000000 6.601863 7.142134 3.673533 2.411896 7.708899 6.820933 2.945318 2.424698 2.494956 2.855408 3.802293 4.904164 1.381760 4.281533 1.465541 5.143139 0.000000 8.317807 8.777572 1.398514 4.921839 9.142900 8.864151 1.248447 2.461171 4.312969 3.765611 5.727939 6.468158 1.497044 4.900562 3.866479 6.168623 2.510495 0.000000 10.110858 10.500464 1.501460 7.362745 10.685774 10.887195 2.784619 4.106214 6.416779 5.485850 7.785283 8.249939 3.771523 6.208307 6.248363 7.600014 4.959734 2.463384 0.000000 10.470283 10.817199 2.433772 8.448150 10.847185 11.423920 4.271321 4.718409 7.144319 5.995011 8.423145 8.654549 4.793272 6.394525 7.252877 7.783872 6.107232 3.734120 1.523281 0.000000 2.983988 3.769304 7.073816 2.535677 4.439811 2.741152 7.057671 4.592929 2.165164 3.443697 1.096353 2.196083 4.864552 3.948600 2.699136 3.483757 4.143662 6.352196 8.557198 9.308941 0.000000 6.620703 7.076721 2.138977 5.179048 7.150881 7.534692 3.814457 1.024215 3.371508 2.111389 4.560945 4.781049 2.068773 2.665817 3.904496 4.055437 3.322764 2.566091 3.544596 3.891463 5.505436 0.000000 4.973176 5.427872 4.570243 5.873594 5.114060 6.240762 6.225611 2.691944 3.476600 2.192281 3.947671 3.411751 4.082001 1.095341 4.743314 2.164723 4.908370 4.989533 5.857869 5.796608 5.043893 2.477359 0.000000 2.912362 3.468562 6.929909 6.210249 2.692337 4.428183 8.244638 4.618221 3.949502 3.448507 3.460051 2.185609 5.861074 2.179252 5.446598 1.094057 6.213844 7.077925 8.299654 8.311684 4.376162 4.790945 2.515823 0.000000 7.528910 8.048892 4.069145 2.698425 8.698207 7.599397 2.653163 3.404981 3.498870 3.947332 4.712390 5.901608 2.141189 5.373013 2.214375 6.220287 1.092578 2.716410 5.135185 6.450307 4.879962 4.205045 5.973883 7.296596 0.000000 10.567120 10.809864 2.116559 7.516175 11.251681 11.302007 2.709541 4.589483 6.779201 5.958863 8.161136 8.709289 4.076893 6.768086 6.473121 8.137857 5.129492 2.700429 1.104308 2.201508 8.872126 4.142881 6.484976 8.876326 5.163261 0.000000 10.565333 11.107454 2.116226 7.527780 11.141416 11.243832 2.730070 4.587449 6.783062 5.957082 8.166107 8.708141 4.084061 6.759251 6.482749 8.131171 5.141943 2.711641 1.104374 2.201394 8.880513 4.135033 6.470285 8.864360 5.180821 1.791967 0.000000 11.574734 11.906273 3.402213 9.422594 11.937025 12.524565 4.909989 5.799786 8.217832 7.092505 9.512547 9.759261 5.777024 7.495029 8.255643 8.881869 7.045888 4.590071 2.157982 1.104852 10.382800 4.992961 6.873249 9.388938 7.286185 2.547799 2.547652 0.000000 10.166083 10.657475 2.696172 8.499281 10.413914 11.151350 4.703765 4.636495 7.037867 5.822256 8.256093 8.387689 4.897471 6.085299 7.278901 7.447411 6.236769 4.025151 2.180801 1.103400 9.181441 3.748564 5.416754 7.908357 6.678998 3.117351 2.549849 1.786976 0.000000 10.167920 10.346480 2.696247 8.488876 10.531966 11.210049 4.691674 4.638413 7.034059 5.824011 8.251105 8.388845 4.891349 6.095096 7.270204 7.454702 6.226358 4.017420 2.180532 1.103372 9.173246 3.757142 5.434310 7.921790 6.665215 2.549687 3.117094 1.787028 1.794542 0.000000 C12H10FNO5S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 289.1955031999998 AuxInfo=1/0/N:20,19,16,14,11,17,12,9,10,13,15,18,2,8,4,7,5,6,3,1/E:(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1,18.1/rA:30SFOO1O1O1O1NC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:s1;;;s1;s1;;;;s8s9;s9;s1s11;s8;s10;s4s9;s12s14;s13s15;s3s7s13;s3;s19;s11;s8;s14;s16;s17;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7075925 0.1259085 0.1103234 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= 10440 NPrTT= 53750 LenC2= 8482 LenP2D= 27157. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 5.18D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 214 214 214 215 215 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1389.88730342851 -1389.99324339602 -0.105939967505 -1389.15856368786 0.834679708159 -1388.19047056906 0.968093118801 -1388.19045828685 0.000012282202 -1386.48768207343 1.702776213425 -1385.90393454394 0.583747529485 -1364.87809867702 21.025835866926 -1387.17787706269 -22.299778385674 -1379.77188353454 7.405993528156 -1390.27752923406 -10.505645699522 -1390.41753461437 -0.140005380310 -1390.48357000391 -0.066035389546 -1390.62619358574 -0.142623581827 -1390.65618156871 -0.029987982975 -1390.66152956638 -0.005347997665 -1390.66312580708 -0.001596240699 -1390.66328866046 -0.000162853376 -1390.66331903573 -0.000030375271 -1390.66332182929 -0.000002793568 -1390.66332384692 -0.000002017627 -1390.66332518517 -0.000001338245 -1390.66332807526 -0.000002890091 -1390.66332909368 -0.000001018428 -1390.66332932308 -0.000000229398 -1390.66332935532 -0.000000032232 -1390.66332936056 -0.000000005242 -1390.66332936086 -0.000000000302 -1390.66332936096 -0.000000000096 -1390.66332936097 -0.000000000018 -1390.66332936 30 1.385150365143e+03 -6.488109967240e+03 2.102637760735e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956721. IVT= 177670 IEndB= 177670 NGot= 939524096 MDV= 598571756 LenX= 598571756 LenY= 598519331 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= 26106 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346788218. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.25D-14 1.08D-09 XBig12= 8.47D+02 1.73D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.25D-14 1.08D-09 XBig12= 4.70D+02 5.39D+00. 90 vectors produced by pass 2 Test12= 1.25D-14 1.08D-09 XBig12= 2.08D+00 2.81D-01. 90 vectors produced by pass 3 Test12= 1.25D-14 1.08D-09 XBig12= 2.94D-03 1.42D-02. 80 vectors produced by pass 4 Test12= 1.25D-14 1.08D-09 XBig12= 1.26D-06 1.27D-04. 24 vectors produced by pass 5 Test12= 1.25D-14 1.08D-09 XBig12= 1.83D-10 1.85D-06. 3 vectors produced by pass 6 Test12= 1.25D-14 1.08D-09 XBig12= 3.47D-14 3.80D-08. 1 vectors produced by pass 7 Test12= 1.25D-14 1.08D-09 XBig12= 1.33D-16 1.28D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 468 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 296.842 -5.760 203.243 -4.240 2.192 91.555 510.134 9.489 579.513 -14.485 9.159 187.707 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2156.900S 2018-04-13T13:52:14.000+02:00 -88.34224 -24.25764 -18.85133 -18.81310 -18.81178 -18.80341 -18.75837 -14.10112 -10.07583 -10.01640 -10.01418 -10.00659 -9.99638 -9.99386 -9.97394 -9.96848 -9.96705 -9.96654 -9.94826 -9.92777 -7.93293 -5.95281 -5.95128 -5.95008 -1.06008 -1.05121 -0.99802 -0.97544 -0.95715 -0.94564 -0.93111 -0.84278 -0.77839 -0.76099 -0.74085 -0.73521 -0.68631 -0.64780 -0.62749 -0.60541 -0.60199 -0.56202 -0.54681 -0.53845 -0.51860 -0.48238 -0.47672 -0.47568 -0.47017 -0.45320 -0.44353 -0.44169 -0.44027 -0.43111 -0.42264 -0.41169 -0.39886 -0.39188 -0.38416 -0.37795 -0.36949 -0.36305 -0.35492 -0.35378 -0.34718 -0.32781 -0.32217 -0.31168 -0.29960 -0.29302 -0.28708 -0.28419 -0.27954 -0.27663 -0.27340 -0.23472 -0.21825 -0.15630 -0.14047 -0.10952 -0.10040 -0.06591 -0.03638 -0.01796 -0.00187 0.00106 0.01482 0.03905 0.05819 0.06652 0.07646 0.08585 0.10455 0.11115 0.11564 0.12522 0.12872 0.13158 0.14134 0.14686 0.15205 0.15919 0.16585 0.17918 0.18354 0.20262 0.20905 0.21708 0.22479 0.23537 0.23958 0.24134 0.25052 0.25582 0.25854 0.26434 0.27234 0.27900 0.28391 0.29599 0.29949 0.30543 0.31281 0.31580 0.33092 0.33543 0.34255 0.35721 0.36428 0.36902 0.37423 0.37904 0.39717 0.40294 0.41078 0.41775 0.43281 0.43759 0.44657 0.45841 0.47547 0.47954 0.49272 0.50064 0.50713 0.52306 0.56515 0.57444 0.57977 0.58250 0.58938 0.60744 0.62134 0.62496 0.65488 0.67103 0.68385 0.70405 0.72131 0.72913 0.75070 0.75984 0.76349 0.77118 0.77428 0.78435 0.80804 0.81103 0.81148 0.83270 0.84074 0.85669 0.87219 0.89946 0.91162 0.92202 0.93290 0.93750 0.94265 0.96917 0.98227 1.00505 1.01891 1.02933 1.03295 1.04881 1.05823 1.06496 1.10124 1.12100 1.13911 1.16949 1.22195 1.28696 1.30895 1.32954 1.34919 1.39833 1.41025 1.42798 1.62397 1.67700 1.71808 1.73282 4.97423 5.02576 5.06307 7.27003 22.21588 22.39406 22.45553 22.46390 22.52339 22.53303 22.56211 22.58703 22.62580 22.67019 22.69902 22.73424 31.45442 41.39406 41.40000 41.47215 41.50643 41.54718 52.85143 191.49972 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S F O O O O O N C C C C C C C C C C C C H H H H H H H H H H 1.086546 -0.344187 -0.322134 -0.232129 -0.478517 -0.467412 -0.199000 -0.447263 0.184276 0.302585 -0.328685 -0.164430 0.194653 -0.373743 0.149918 -0.183491 -0.380630 0.187187 -0.217464 -0.672261 0.328576 0.360642 0.255558 0.291800 0.295106 0.242416 0.241908 0.227937 0.230822 0.231414 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S F O O O O O N C C C C C C C C C C C C 1.086546 -0.344187 -0.322134 -0.232129 -0.478517 -0.467412 -0.199000 -0.086620 0.184276 0.302585 -0.000109 -0.164430 0.194653 -0.118185 0.149918 0.108309 -0.085523 0.187187 0.266860 0.017912 0.00000 -4.14413236e+00 -2.67521201e+00 -2.57431029e-01 2.96841666e+02 -5.76020156e+00 2.03243076e+02 -4.24040663e+00 2.19193614e+00 9.15546501e+01 -7.0077 -4.8548 -1.5615 -0.0015 0.0012 0.0015 22.8618 29.0080 36.1566 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.4795 28.9817 36.1501 63.1156 66.8543 92.0398 106.8798 121.7715 154.8796 179.7643 188.6395 192.5463 205.9265 229.4190 246.7444 267.1036 292.1295 299.8308 340.7894 362.3232 378.4384 400.7478 430.0201 449.6756 502.5072 519.7744 522.6937 544.3461 563.2644 579.6644 634.7433 676.2803 712.3182 722.3599 739.2094 776.1282 777.8130 797.8965 823.0656 831.0384 849.2700 863.4375 910.4352 949.9154 951.9692 969.5970 996.9282 1020.8291 1046.9412 1057.3509 1084.9713 1113.0001 1137.7384 1149.6214 1196.3604 1238.1020 1243.6946 1252.2632 1285.2304 1334.2898 1365.9507 1398.2249 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