Gaussian 09 GINC-KIMIK2063 CBGUSER 000277904 EM64L-G09RevD.01 25-Mar-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 224.1948999999999 0 1 AuxInfo=1/0/N:8,9,11,16,14,15,12,13,6,7,10,5,4,2,3,1/E:(1,2)(5,6)(7,8)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.2,14.1,15.1/rA:32SO1O1NN2CC3CCC3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;;s5s6;s6;s6;s1;s7;s10;s10;s12;s13;s14s15;s6;s8;s8;s8;s9;s9;s9;s11;s11;s11;s4;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30612.inp" -scrdir="/scratch/" chk=000277904.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000277904 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 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R32 1 1 1 1 4 4 5 6 6 6 6 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 2 3 4 10 5 27 7 7 8 9 17 11 18 19 20 21 22 23 12 13 24 25 26 14 28 15 29 16 30 16 31 32 1.4411 1.4516 1.7439 1.7224 1.3696 1.0296 1.3028 1.5286 1.5323 1.5325 1.1209 1.4997 1.0955 1.0946 1.0977 1.0955 1.0985 1.0946 1.3996 1.3984 1.098 1.0993 1.0999 1.3972 1.0967 1.399 1.0961 1.4 1.0887 1.3985 1.0886 1.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A53 A54 A55 2 2 2 3 3 4 1 1 5 4 7 7 7 8 8 9 5 5 6 6 6 6 18 18 19 6 6 6 21 21 22 1 1 12 7 7 7 24 24 25 10 10 14 10 10 15 12 12 16 13 13 16 14 14 15 1 1 1 1 1 1 4 4 4 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 3 4 10 4 10 10 5 27 27 7 8 9 17 9 17 17 6 11 11 18 19 20 19 20 20 21 22 23 22 23 23 12 13 13 24 25 26 25 26 26 14 28 28 15 29 29 16 30 30 16 31 31 15 32 32 118.9116 109.757 110.5184 101.5672 110.1731 104.6575 112.1856 121.1249 121.0318 122.8044 111.1233 109.735 107.991 111.5872 107.9459 108.3334 117.218 126.0111 116.7673 111.334 111.2571 111.3946 107.9893 107.0405 107.6246 111.4995 111.3727 111.3835 106.9595 107.8775 107.5284 119.598 120.1498 120.2517 112.5723 111.6501 111.2189 106.4868 106.7674 107.8435 119.9145 120.0699 120.015 119.8584 120.2067 119.9349 119.8389 120.0257 120.1354 119.8731 119.9556 120.1713 120.2631 119.8338 119.9032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D69 D70 2 2 3 3 10 10 2 2 3 3 4 4 1 27 4 4 8 8 9 9 17 17 7 7 7 9 9 9 17 17 17 7 7 7 8 8 8 17 17 17 5 5 5 6 6 6 1 1 13 13 1 1 12 12 10 10 28 28 10 10 29 29 12 12 30 30 13 13 31 31 1 1 1 1 1 1 1 1 1 1 1 1 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 4 4 4 4 4 4 10 10 10 10 10 10 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 5 27 5 27 5 27 12 13 12 13 12 13 7 7 6 11 5 11 5 11 5 11 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 14 28 14 28 15 29 15 29 16 30 16 30 16 31 16 31 15 32 15 32 14 32 14 32 -57.2553 96.4589 176.0277 -30.258 61.3584 -144.9273 -139.2486 40.4929 -5.8206 173.9209 102.655 -77.6035 167.6897 13.9477 177.6258 -3.0934 -53.7808 126.8708 70.1109 -109.2375 -171.9941 8.6575 -56.6301 -177.141 62.7702 -179.461 60.0281 -60.0606 61.6104 -58.9005 -178.9893 57.5212 -61.8728 178.0897 -178.8584 61.7475 -58.2899 -60.1606 -179.5547 60.4079 -176.5629 -56.8489 63.6661 2.7208 122.4347 -117.0502 179.4943 -0.2212 -0.2469 -179.9625 -179.5325 0.5829 0.2073 -179.6773 0.1499 -179.8302 179.8656 -0.1145 -0.0711 179.8636 179.8137 -0.2515 -0.0145 -179.9933 179.9656 -0.0132 -0.025 179.9538 -179.9595 0.0192 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 192 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 32 32 32 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= 8778 NPrTT= 43748 LenC2= 8039 LenP2D= 25794. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 9.29D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00157 0.00334 0.00337 0.00464 0.00703 0.01217 0.01517 0.01673 0.01850 0.02094 0.02100 0.02103 0.02106 0.02108 0.02109 0.02115 0.02147 0.02896 0.03912 0.04780 0.05400 0.05506 0.05557 0.05614 0.05664 0.05959 0.07129 0.07300 0.10243 0.11293 0.12141 0.12485 0.15555 0.15706 0.15903 0.15995 0.15998 0.16000 0.16000 0.16006 0.16029 0.16034 0.16042 0.16094 0.16145 0.16463 0.17402 0.17518 0.18545 0.19928 0.20692 0.21976 0.22006 0.24211 0.24780 0.25006 0.25462 0.25800 0.28061 0.28648 0.29317 0.29872 0.31061 0.32089 0.33043 0.33713 0.33834 0.33900 0.33946 0.34044 0.34110 0.34142 0.34209 0.34263 0.34292 0.34670 0.34916 0.34971 0.35438 0.41529 0.41885 0.42520 0.45283 0.45780 0.45813 0.45843 0.47530 0.53359 0.69557 0.97327 RFO step: Lambda=-3.21176915D-07. 1 2 3 0.00313270 0.00000386 0.00000000 0.00000288 0.00000008 0.00000008 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 R32 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 A53 A54 A55 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 D69 D70 3.07377 3.07726 3.68049 3.55409 2.61510 1.97758 2.48917 2.88226 2.91486 2.94389 2.10160 2.87176 2.08584 2.08921 2.08590 2.08898 2.08834 2.08842 2.65245 2.65217 2.08117 2.09845 2.09295 2.67200 2.06855 2.67290 2.06768 2.67498 2.06903 2.67394 2.06903 2.07011 2.13041 1.95298 1.88961 1.78056 1.91688 1.75594 1.92255 1.80805 2.06468 2.09496 1.97734 1.91435 1.86388 1.93354 1.89694 1.87355 2.06420 2.13949 2.07946 1.94102 1.92070 1.93007 1.89879 1.87527 1.89675 1.95934 1.92146 1.92151 1.88826 1.88250 1.88888 2.05520 2.05673 2.17100 1.94420 1.95127 1.92765 1.87650 1.89463 1.86664 2.04800 2.10343 2.13159 2.04739 2.10248 2.13322 2.09689 2.08811 2.09818 2.09740 2.08762 2.09816 2.10566 2.08843 2.08908 -0.63611 1.58856 -2.94183 -0.71716 1.36698 -2.69153 -2.71538 0.40271 -0.35042 2.76767 1.51746 -1.64764 2.81016 0.73650 3.11491 -0.01918 -0.19246 2.94190 1.97796 -1.17088 -2.28027 0.85409 -1.01085 -3.11623 1.07121 3.11238 1.00701 -1.08874 1.05793 -1.04744 3.13999 0.95043 -1.15426 3.04785 -3.13709 1.04140 -1.03967 -1.06840 3.11009 1.02902 3.04480 -1.13839 0.93789 -0.08922 2.01077 -2.19614 3.11987 -0.00305 0.00346 -3.11946 -3.12232 0.00468 -0.00594 3.12107 0.00292 -3.13601 3.12552 -0.01341 0.00204 -3.14106 -3.12469 0.01540 -0.00660 -3.14116 3.13231 -0.00225 0.00403 3.13859 -3.13605 -0.00150 0.00013 0.00009 -0.00002 -0.00018 0.00027 -0.00002 0.00005 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00003 0.00002 -0.00001 -0.00001 0.00000 -0.00003 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00002 -0.00003 -0.00001 0.00005 0.00001 0.00000 0.00000 -0.00009 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00004 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00003 -0.00005 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00002 -0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00043 0.00036 0.00021 -0.00036 0.00043 0.00004 -0.00028 0.00007 -0.00019 0.00020 -0.00011 0.00021 0.00007 0.00006 0.00004 0.00003 0.00003 0.00006 0.00010 0.00010 0.00006 0.00001 0.00004 0.00000 0.00000 -0.00001 0.00000 0.00004 0.00002 0.00005 0.00002 0.00002 0.00004 0.00024 -0.00017 -0.00007 -0.00009 0.00009 0.00012 -0.00052 -0.00044 -0.00042 -0.00016 -0.00026 -0.00007 0.00021 0.00028 0.00001 0.00007 0.00016 -0.00023 -0.00004 0.00004 0.00002 -0.00012 0.00005 0.00005 -0.00014 0.00001 0.00003 0.00014 -0.00001 -0.00003 0.00004 0.00009 -0.00014 -0.00010 0.00020 -0.00023 0.00003 0.00018 -0.00008 0.00008 -0.00009 0.00001 0.00007 -0.00009 0.00002 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 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0.00008 -0.00001 -0.00006 -0.00018 -0.00015 0.00002 0.00003 -0.00004 0.00004 0.00011 0.00002 -0.00003 -0.00008 -0.00006 0.00005 -0.00005 -0.00004 -0.00003 0.00004 0.00004 0.00008 0.00010 -0.00018 -0.00010 -0.00022 0.00008 0.00006 0.00009 0.00011 0.00009 -0.00006 -0.00003 0.00011 -0.00005 -0.00006 0.00002 -0.00004 0.00002 0.00001 -0.00003 0.00001 -0.00005 0.00003 0.00002 0.00046 0.00032 0.00053 0.00039 0.00058 0.00043 0.00035 0.00047 0.00036 0.00048 0.00025 0.00037 0.00039 0.00057 0.00025 0.00016 0.00068 0.00078 0.00087 0.00097 0.00073 0.00083 -0.00017 -0.00023 -0.00023 -0.00044 -0.00050 -0.00050 -0.00011 -0.00017 -0.00018 -0.00019 -0.00015 -0.00013 0.00020 0.00024 0.00026 -0.00014 -0.00010 -0.00009 -0.00200 -0.00215 -0.00210 -0.00210 -0.00225 -0.00220 0.00017 0.00008 0.00004 -0.00005 -0.00013 -0.00006 0.00000 0.00007 -0.00006 -0.00007 0.00003 0.00002 -0.00002 0.00000 -0.00009 -0.00007 0.00004 0.00007 0.00006 0.00008 0.00000 -0.00003 -0.00002 -0.00005 0.00042 0.00030 0.00039 -0.00093 0.00097 -0.00001 -0.00009 0.00026 -0.00008 0.00010 -0.00008 0.00015 0.00005 0.00004 -0.00002 0.00002 -0.00001 0.00003 0.00014 0.00012 -0.00001 -0.00002 0.00002 -0.00007 0.00002 -0.00008 0.00002 0.00001 0.00001 0.00002 0.00001 0.00000 0.00007 0.00025 -0.00015 -0.00023 -0.00014 0.00026 -0.00004 -0.00053 -0.00047 -0.00059 0.00014 -0.00018 -0.00008 0.00015 0.00009 -0.00014 0.00009 0.00019 -0.00027 0.00000 0.00015 0.00004 -0.00014 -0.00003 -0.00002 -0.00009 -0.00004 -0.00001 0.00012 0.00003 0.00001 0.00012 0.00019 -0.00032 -0.00020 -0.00002 -0.00015 0.00009 0.00027 0.00002 0.00017 -0.00016 -0.00002 0.00017 -0.00014 -0.00003 0.00002 -0.00004 0.00002 0.00003 -0.00005 0.00002 -0.00008 0.00003 0.00006 0.00153 0.00059 0.00145 0.00052 0.00159 0.00066 0.00078 0.00057 0.00062 0.00041 0.00043 0.00023 0.00169 0.00277 0.00032 -0.00036 -0.00053 0.00013 -0.00038 0.00028 -0.00068 -0.00002 -0.00083 -0.00075 -0.00085 -0.00080 -0.00072 -0.00082 -0.00078 -0.00070 -0.00080 0.00010 0.00004 0.00006 0.00024 0.00019 0.00021 0.00036 0.00030 0.00032 -0.00388 -0.00391 -0.00399 -0.00457 -0.00460 -0.00468 -0.00016 -0.00020 0.00005 0.00001 0.00016 0.00017 -0.00005 -0.00005 -0.00005 -0.00002 -0.00001 0.00002 0.00004 0.00002 0.00004 0.00002 0.00004 0.00006 0.00002 0.00003 -0.00004 -0.00006 -0.00001 -0.00003 3.07418 3.07757 3.68089 3.55316 2.61607 1.97757 2.48907 2.88251 2.91478 2.94399 2.10152 2.87191 2.08588 2.08924 2.08589 2.08900 2.08832 2.08846 2.65258 2.65230 2.08117 2.09843 2.09297 2.67193 2.06856 2.67282 2.06770 2.67499 2.06904 2.67396 2.06904 2.07011 2.13047 1.95322 1.88946 1.78033 1.91673 1.75619 1.92251 1.80752 2.06421 2.09437 1.97747 1.91417 1.86380 1.93369 1.89704 1.87341 2.06429 2.13968 2.07919 1.94102 1.92085 1.93011 1.89865 1.87524 1.89673 1.95925 1.92142 1.92149 1.88838 1.88253 1.88889 2.05532 2.05692 2.17068 1.94401 1.95125 1.92751 1.87659 1.89490 1.86667 2.04818 2.10327 2.13158 2.04756 2.10234 2.13319 2.09692 2.08807 2.09820 2.09743 2.08757 2.09818 2.10557 2.08846 2.08913 -0.63459 1.58915 -2.94037 -0.71664 1.36857 -2.69088 -2.71460 0.40327 -0.34980 2.76808 1.51789 -1.64741 2.81185 0.73927 3.11523 -0.01954 -0.19299 2.94202 1.97758 -1.17060 -2.28094 0.85407 -1.01168 -3.11698 1.07036 3.11158 1.00628 -1.08956 1.05715 -1.04814 3.13920 0.95053 -1.15423 3.04791 -3.13685 1.04158 -1.03946 -1.06804 3.11039 1.02934 3.04092 -1.14230 0.93390 -0.09379 2.00617 -2.20082 3.11971 -0.00326 0.00352 -3.11944 -3.12216 0.00485 -0.00599 3.12102 0.00287 -3.13603 3.12551 -0.01339 0.00208 -3.14104 -3.12465 0.01541 -0.00656 -3.14110 3.13232 -0.00221 0.00399 3.13853 -3.13606 -0.00153 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000274 0.000032 0.009087 0.003132 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.885656e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 4 4 5 6 6 6 6 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 2 3 4 10 5 27 7 7 8 9 17 11 18 19 20 21 22 23 12 13 24 25 26 14 28 15 29 16 30 16 31 32 1.6266 1.6284 1.9476 1.8807 1.3839 1.0465 1.3172 1.5252 1.5425 1.5578 1.1121 1.5197 1.1038 1.1056 1.1038 1.1054 1.1051 1.1051 1.4036 1.4035 1.1013 1.1105 1.1075 1.414 1.0946 1.4144 1.0942 1.4155 1.0949 1.415 1.0949 1.0955 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A53 A54 A55 2 2 2 3 3 4 1 1 5 4 7 7 7 8 8 9 5 5 6 6 6 6 18 18 19 6 6 6 21 21 22 1 1 12 7 7 7 24 24 25 10 10 14 10 10 15 12 12 16 13 13 16 14 14 15 1 1 1 1 1 1 4 4 4 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 3 4 10 4 10 10 5 27 27 7 8 9 17 9 17 17 6 11 11 18 19 20 19 20 20 21 22 23 22 23 23 12 13 13 24 25 26 25 26 26 14 28 28 15 29 29 16 30 30 16 31 31 15 32 32 122.0633 111.8972 108.2664 102.0183 109.8289 100.6078 110.1539 103.5937 118.2973 120.0322 113.2931 109.6844 106.7924 110.7838 108.6869 107.3463 118.2701 122.584 119.1445 111.2121 110.0482 110.5848 108.7927 107.4453 108.6758 112.2619 110.0917 110.0943 108.1894 107.8594 108.2249 117.7542 117.8418 124.389 111.3947 111.7996 110.4463 107.5156 108.5545 106.9509 117.342 120.5176 122.1313 117.3069 120.4632 122.2243 120.143 119.6401 120.2167 120.1722 119.6119 120.2158 120.6453 119.6581 119.6953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D68 D69 2 2 3 3 10 10 2 2 3 3 4 4 1 27 4 4 8 8 9 9 17 17 7 7 7 9 9 9 17 17 17 7 7 7 8 8 8 17 17 17 5 5 5 6 6 6 1 1 13 13 1 1 12 12 10 10 28 28 10 10 29 29 12 12 30 30 13 13 31 1 1 1 1 1 1 1 1 1 1 1 1 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 4 4 4 4 4 4 10 10 10 10 10 10 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 5 27 5 27 5 27 12 13 12 13 12 13 7 7 6 11 5 11 5 11 5 11 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 14 28 14 28 15 29 15 29 16 30 16 30 16 31 16 31 15 32 15 32 14 32 14 -36.4467 91.0176 -168.5542 -41.09 78.3222 -154.2135 -155.5799 23.0733 -20.0775 158.5757 86.944 -94.4028 161.0101 42.1981 178.4712 -1.0989 -11.027 168.5582 113.3285 -67.0863 -130.6497 48.9355 -57.9177 -178.5468 61.3757 178.3263 57.6972 -62.3803 60.6151 -60.0141 179.9085 54.4557 -66.1344 174.6291 -179.7422 59.6678 -59.5688 -61.2149 178.195 58.9584 174.4543 -65.2251 53.7371 -5.1122 115.2084 -125.8293 178.7553 -0.175 0.1984 -178.7318 -178.896 0.2683 -0.3403 178.824 0.1672 -179.68 179.0789 -0.7682 0.1168 -179.9692 -179.0317 0.8823 -0.3782 -179.975 179.468 -0.1287 0.2311 179.8277 -179.6824 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 224.1948999999999 AuxInfo=1/0/N:8,9,11,16,14,15,12,13,6,7,10,5,4,2,3,1/E:(1,2)(5,6)(7,8)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.2,14.1,15.1/rA:32SO1O1NN2CC3CCC3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;;s5s6;s6;s6;s1;s7;s10;s10;s12;s13;s14s15;s6;s8;s8;s8;s9;s9;s9;s11;s11;s11;s4;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.441090 0.000000 1.451645 2.491338 0.000000 1.743880 2.610914 2.482661 0.000000 2.592462 3.023200 3.707163 1.369641 0.000000 4.963173 5.086852 6.125669 3.718840 2.419853 0.000000 3.838813 4.181072 4.821282 2.346644 1.302822 1.528599 0.000000 5.213476 5.496018 6.429388 4.211382 2.931399 1.532339 2.524465 0.000000 5.236365 4.924522 6.515506 4.318336 3.044006 1.532519 2.503456 2.534692 0.000000 1.722386 2.604488 2.607370 2.743686 3.103614 5.170655 4.362119 4.900609 5.584371 0.000000 4.631947 5.086976 5.270316 2.927945 2.498792 2.578880 1.499705 3.705355 3.543042 5.415938 0.000000 2.703075 3.782878 2.920823 3.657523 4.223973 6.270625 5.405037 5.851886 6.858496 1.399560 6.300419 0.000000 2.709559 3.063606 3.892759 3.412748 3.184394 4.717943 4.323976 4.199141 4.979074 1.398421 5.632785 2.426189 0.000000 4.002715 4.943042 4.315228 4.833890 5.155655 6.889414 6.253405 6.173693 7.518425 2.420989 7.246156 1.397162 2.800864 0.000000 4.008197 4.418149 5.025538 4.652218 4.345421 5.513640 5.346948 4.636295 5.854823 2.420869 6.674205 2.800006 1.398956 2.426797 0.000000 4.514085 5.197187 5.192345 5.241394 5.203167 6.555297 6.225884 5.631471 7.078934 2.791735 7.409295 2.420467 2.421114 1.400026 1.398496 0.000000 5.909029 6.085634 6.966752 4.496072 3.321005 1.120854 2.156692 2.159347 2.164611 6.179947 2.571113 7.207779 5.788280 7.814916 6.528565 7.508261 0.000000 5.403017 5.947461 6.464623 4.279719 3.194924 2.183973 2.762789 1.095541 3.493430 4.985614 3.684169 5.721601 4.457456 5.971522 4.773086 5.536973 2.514954 0.000000 6.212456 6.376623 7.474293 5.279530 3.967916 2.182303 3.482829 1.094604 2.798945 5.818925 4.567242 6.765367 4.954013 6.956102 5.210439 6.248980 2.495502 1.771744 0.000000 4.589392 4.825764 5.884371 3.926674 2.709951 2.186364 2.812930 1.097698 2.802599 4.065909 4.206297 5.056464 3.196914 5.320155 3.598546 4.687301 3.090442 1.763511 1.769380 0.000000 5.468894 5.046601 6.638962 4.483860 3.393190 2.186189 2.745451 3.494614 1.095527 6.118594 3.410708 7.416578 5.689846 8.218687 6.702193 7.903439 2.514006 4.343036 3.802219 3.815368 0.000000 4.599158 4.118860 5.962556 4.026279 2.820326 2.186832 2.779652 2.815990 1.098468 4.886768 4.042141 6.223721 4.199014 6.881515 5.123786 6.409443 3.094846 3.817544 3.182818 2.638083 1.763197 0.000000 6.220199 5.861503 7.541325 5.362292 4.047592 2.184022 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7.104308 4.641052 3.463300 1.557839 2.520689 2.551752 0.000000 1.880743 2.846158 2.875188 2.946027 3.436472 5.627935 4.713121 5.213922 6.737724 0.000000 4.709875 5.275393 5.371484 2.829510 2.490071 2.625521 1.519672 3.965121 3.190871 5.620705 0.000000 2.822405 4.085314 3.137401 3.650070 4.395194 6.603369 5.572820 6.303851 7.813048 1.403616 6.244968 0.000000 2.823551 3.110815 4.118917 3.734848 3.715607 5.488594 4.934423 4.705435 6.606714 1.403470 6.115212 2.482969 0.000000 4.135922 5.216133 4.532670 4.856226 5.394627 7.367692 6.512716 6.877683 8.689117 2.406770 7.265493 1.413963 2.847426 0.000000 4.136888 4.502047 5.254022 4.918651 4.860956 6.395869 5.979233 5.463687 7.632046 2.406604 7.153644 2.846843 1.414439 2.459240 0.000000 4.650130 5.381050 5.417712 5.379629 5.584873 7.270940 6.684495 6.505381 8.603883 2.769568 7.665941 2.452185 2.452479 1.415540 1.414987 0.000000 5.936747 6.105465 7.127693 4.364128 3.192408 1.112117 2.131481 2.171468 2.167197 6.271554 2.780151 7.098333 6.151798 7.757526 6.908384 7.666469 0.000000 4.920239 4.939173 6.408380 4.028676 2.787426 2.197636 2.822584 1.103777 3.521283 4.676469 4.203722 5.641048 4.111700 6.056065 4.677704 5.627846 2.527138 0.000000 6.155795 5.804257 7.666006 5.252846 3.876495 2.184192 3.510519 1.105560 2.775826 6.213206 4.789236 7.305387 5.566534 7.779092 6.190397 7.277324 2.506623 1.796332 0.000000 4.550440 4.030187 6.100142 3.982985 2.683227 2.189725 2.839537 1.103812 2.821471 4.807747 4.322904 6.044770 4.233859 6.700135 5.142120 6.309579 3.095919 1.779675 1.795047 0.000000 6.299702 6.123058 7.294079 4.850384 3.878213 2.225684 2.757320 3.528076 1.105442 7.283926 2.856679 8.266576 7.333253 9.223513 8.403954 9.280182 2.540747 4.390486 3.799867 3.838675 0.000000 5.501324 4.930219 6.702184 4.526127 3.418337 2.197932 2.818144 2.796311 1.105100 6.480871 3.630263 7.660701 6.332048 8.607913 7.460910 8.515634 3.091095 3.819699 3.117063 2.614242 1.790511 0.000000 6.867301 6.455035 8.130143 5.651677 4.398408 2.198000 3.480837 2.795572 1.105145 7.549094 4.162472 8.649402 7.260032 9.426459 8.181558 9.211548 2.493317 3.805056 2.562491 3.179221 1.786808 1.790672 0.000000 5.778691 6.245313 6.471044 3.907395 3.386723 2.683848 2.177920 4.181731 3.006409 6.620475 1.101309 7.246412 7.009761 8.192570 7.984138 8.521752 2.501628 4.518163 4.800984 4.715685 2.438880 3.703152 3.806109 0.000000 4.628622 5.108602 5.079378 2.928320 2.883209 3.341022 2.189948 4.651322 3.517986 5.863243 1.110453 6.513233 6.479096 7.671335 7.641345 8.167947 3.696871 5.010825 5.490418 4.796333 3.025934 3.703101 4.564473 1.783850 0.000000 4.686525 5.567547 5.160779 2.748785 2.790943 3.389570 2.170707 4.564974 4.213969 5.410911 1.107543 5.796197 6.059412 6.770102 6.992819 7.305711 3.373042 4.549096 5.441710 4.974283 3.927649 4.671438 5.140834 1.793263 1.782386 0.000000 2.417955 3.347849 2.746599 1.046492 2.093614 4.136173 2.653313 4.825116 4.784067 3.780059 2.646831 4.365940 4.680526 5.657409 5.900490 6.307844 4.754249 4.858314 5.892879 4.648158 4.777137 4.632654 5.862509 3.738969 2.373329 2.598063 0.000000 2.925627 4.395303 2.669190 3.647261 4.669547 6.983644 5.778765 6.905168 8.132530 2.174572 6.202658 1.094628 3.462480 2.200885 3.940937 3.457548 7.456743 6.313783 7.955350 6.670895 8.453688 7.987546 9.047228 7.235288 6.353607 5.651540 4.137878 0.000000 2.926498 2.653751 4.425207 3.792834 3.484987 5.016271 4.651648 4.107450 5.972997 2.173480 5.970331 3.461696 1.094168 3.941032 2.201896 3.457820 5.799440 3.707862 4.909459 3.451825 6.779570 5.590039 6.568800 6.813274 6.290560 6.113862 4.699821 4.344939 0.000000 4.996897 6.187729 5.126411 5.627581 6.274132 8.244481 7.332404 7.832626 9.599902 3.404944 7.945634 2.174698 3.942281 1.094883 3.450352 2.182319 8.554456 6.974453 8.731572 7.721445 10.076518 9.569121 10.352206 8.858578 8.352714 7.332745 6.347074 2.537780 5.035861 0.000000 4.998215 5.099622 6.227394 5.721477 5.445821 6.652878 6.476053 5.516431 7.847506 3.404663 7.761783 3.941711 2.174821 3.450441 1.094882 2.181810 7.147972 4.735579 6.076338 5.190290 8.713483 7.675572 8.265988 8.512668 8.302151 7.691694 6.726355 5.035796 2.539071 4.353570 0.000000 5.745551 6.437148 6.474744 6.418352 6.565104 8.093238 7.603811 7.249530 9.465884 3.865023 8.588676 3.441744 3.442271 2.176783 2.176688 1.095456 8.409522 6.308654 7.930280 7.117605 10.171243 9.425173 10.006416 9.394772 9.151730 8.194764 7.356335 4.364093 4.364902 2.508629 2.508678 0.000000 0.6851824 0.2737694 0.2349522 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 198 198 198 198 198 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 8778 NPrTT= 43748 LenC2= 7880 LenP2D= 24984. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.10D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 193 193 193 193 193 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1084.89807446765 -1084.75519958799 0.142874879658 -1085.29056496541 -0.535365377419 -1085.31965082121 -0.029085855800 -1085.50314244085 -0.183491619641 -1085.52477501981 -0.021632578963 -1085.52824074449 -0.003465724682 -1085.52856170251 -0.000320958020 -1085.52859804952 -0.000036347010 -1085.52860103743 -0.000002987907 -1085.52865919596 -0.000058158533 -1085.52865945029 -0.000000254324 -1085.52865940354 0.000000046752 -1085.52865964304 -0.000000239500 -1085.52865965675 -0.000000013717 -1085.52865965793 -0.000000001175 -1085.52865965804 -0.000000000111 -1085.52865965808 -0.000000000041 -1085.52865965807 0.000000000011 -1085.52865966 19 1.082890875650e+03 -5.105788661880e+03 1.658369242240e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 402653184 MDV= 200497121 LenX= 200497121 LenY= 200456680 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.52196484e-01 1.73126581e+00 1.01672951e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.030288579 0.081157782 0.068798386 -0.054432307 -0.033370604 -0.181731008 0.089526601 -0.125533588 0.094404379 -0.037302749 0.014349408 0.018377964 -0.000299871 0.011413129 -0.004557603 -0.002088486 0.000961800 0.003496262 -0.011108191 0.007382231 0.000185327 0.003281198 0.004368540 -0.000620442 -0.001328741 -0.000652659 -0.006574707 0.027001937 0.054451973 0.003695587 -0.000171698 -0.007072016 0.006605250 0.004070894 -0.015512657 0.011598960 -0.014301937 0.000505334 -0.012255566 0.005555485 0.001200720 0.002877224 -0.002459408 0.004023187 -0.004398583 0.006454544 0.009654060 0.001183523 0.007213061 -0.002056702 -0.003649716 0.001099899 0.001355838 0.006404732 -0.004781919 0.005598272 -0.002609537 0.003282333 -0.002474214 -0.002365627 -0.004388165 -0.005400690 -0.000499746 0.004890015 -0.000557255 -0.000129728 -0.004495085 0.006015299 -0.002246936 -0.001035326 0.002265746 -0.001636054 0.000844360 -0.007647047 -0.000043971 0.003045640 -0.001928928 0.005738742 0.009387617 -0.005843208 0.000129290 -0.001643121 -0.000493757 -0.001037674 0.001166989 -0.001435429 0.000743264 0.003166476 -0.000399453 0.002316407 -0.001647271 0.002787752 -0.002376196 0.001785805 0.002887136 0.000177796 0.181731008 0.030579258 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1085.60499078829 -1085.60501811338 -0.000027325090 -1085.60501702313 0.000001090252 -1085.60501839117 -0.000001368035 -1085.60501842557 -0.000000034407 -1085.60501846584 -0.000000040265 -1085.60501846890 -0.000000003063 -1085.60501846916 -0.000000000260 -1085.60501846923 -0.000000000069 -1085.60501846924 -0.000000000009 -1085.60501847 10 1.081150035796e+03 -4.987576273160e+03 1.600807402712e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 402653184 MDV= 200497121 LenX= 200497121 LenY= 200456680 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 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 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0.83406 0.89975 0.09300 -0.01965 0.06492 1.17418 0.81434 0.72311 0.71862 0.93180 0.90550 0.89967 0.25145 0.19060 0.18839 1.17439 0.81407 0.75708 0.54309 0.82997 0.93674 0.84460 0.07237 0.15723 0.12164 1.17440 0.81406 0.75834 0.54023 0.86166 0.87685 0.87069 0.17499 -0.03148 0.19393 1.17442 0.81416 0.75822 0.52039 0.85317 0.88582 0.86212 0.17573 -0.02352 0.18195 1.17442 0.81416 0.75813 0.52114 0.83555 0.91158 0.85438 0.07717 0.13983 0.12007 1.17444 0.81417 0.75983 0.52686 0.84647 0.91004 0.83897 0.15364 0.10510 0.08746 0.51340 0.27448 0.51014 0.26646 0.51108 0.28693 0.50791 0.26208 0.51296 0.27088 0.50911 0.25985 0.51050 0.26872 0.50974 0.24403 0.50415 0.26186 0.50325 0.24192 0.48647 0.21066 0.50685 0.20812 0.50614 0.20865 0.51402 0.24477 0.51400 0.24443 0.51455 0.24857 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 31 32 S O O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.957527 -0.516005 -0.542612 -0.503514 0.023558 -0.143058 0.152603 -0.688290 -0.680811 -0.014302 -0.797666 -0.251190 -0.233661 -0.202472 -0.206440 -0.216975 0.212121 0.223395 0.201989 0.230010 0.216160 0.231041 0.220783 0.246231 0.233983 0.254838 0.302863 0.285034 0.285208 0.241208 0.241572 0.236873 0.00000 -7.02867648e-01 1.54393802e+00 1.30428626e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7865 3.9243 3.3152 5.4389 -83.7638 -106.1589 -106.8368 13.2165 1.1576 -7.3704 15.1560 -7.2391 -7.9169 13.2165 1.1576 -7.3704 0.0029 46.0198 17.3981 -7.9111 29.7474 37.1534 3.2762 9.0654 2.1370 2.8532 -4309.0795 -1498.7286 -705.6003 28.5876 84.4844 87.0369 3.4657 8.9228 2.7589 -931.9279 -822.6283 -360.0617 10.8625 -7.3632 -12.3186 0 -1085.6050185 5.792E-9 6.443E-5 11.2681415,-5.3820834,-5.886058,9.82617,0.8606681,-5.4797063 C01 [X(C11H16N2O2S1)] -0.7028676 1.543938 1.3042863 @ 0.000080510 0.000228399 0.000127555 -0.000023780 0.000019781 -0.000123535 0.000026771 -0.000075034 0.000049177 0.000138725 -0.000242419 0.000106032 -0.000109228 0.000232447 -0.000171053 -0.000003135 0.000016452 -0.000032902 0.000011879 -0.000049117 0.000084605 -0.000020894 -0.000007828 -0.000004439 -0.000007369 -0.000004636 -0.000008982 -0.000162790 -0.000220736 -0.000071458 -0.000051073 -0.000021092 0.000013007 0.000058383 0.000057452 0.000011349 0.000056440 0.000061815 0.000029276 -0.000019634 -0.000019219 -0.000003014 -0.000019483 -0.000022826 -0.000001046 0.000009764 0.000008943 0.000009111 -0.000000091 -0.000001461 0.000000400 0.000001848 0.000003645 0.000001846 0.000004416 0.000005689 -0.000002424 0.000002469 0.000009439 0.000006790 0.000002089 -0.000002168 -0.000000652 0.000001436 0.000005194 0.000006834 0.000002885 0.000005412 0.000000355 0.000008666 0.000010721 -0.000014634 -0.000002805 0.000009859 -0.000010926 0.000012232 -0.000006871 -0.000013145 0.000018748 0.000016743 -0.000002456 -0.000005883 -0.000007594 -0.000000498 -0.000004892 -0.000000264 -0.000000204 -0.000003163 -0.000005883 0.000006068 -0.000002210 -0.000000063 0.000004210 -0.000000831 -0.000004780 0.000004754 224.1948999999999 AuxInfo=1/0/N:8,9,11,16,14,15,12,13,6,7,10,5,4,2,3,1/E:(1,2)(5,6)(7,8)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.2,14.1,15.1/rA:32SO1O1NN2CC3CCC3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;;s5s6;s6;s6;s1;s7;s10;s10;s12;s13;s14s15;s6;s8;s8;s8;s9;s9;s9;s11;s11;s11;s4;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000277904 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C11H16N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.1948999999999 0 1 AuxInfo=1/0/N:8,9,11,16,14,15,12,13,6,7,10,5,4,2,3,1/E:(1,2)(5,6)(7,8)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.2,14.1,15.1/rA:32SO1O1NN2CC3CCC3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;;s5s6;s6;s6;s1;s7;s10;s10;s12;s13;s14s15;s6;s8;s8;s8;s9;s9;s9;s11;s11;s11;s4;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31453.inp" -scrdir="/scratch/" chk=000277904-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000277904 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 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000279 0.000083 0.060227 0.022569 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.138410e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1220.0138251572 200 460 200 64 64 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 32 32 32 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 0 0 224.1948999999999 AuxInfo=1/0/N:8,9,11,16,14,15,12,13,6,7,10,5,4,2,3,1/E:(1,2)(5,6)(7,8)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.2,14.1,15.1/rA:32SO1O1NN2CC3CCC3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;;s5s6;s6;s6;s1;s7;s10;s10;s12;s13;s14s15;s6;s8;s8;s8;s9;s9;s9;s11;s11;s11;s4;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.626567 0.000000 1.628418 2.847745 0.000000 1.947633 2.966805 2.786721 0.000000 2.750559 3.162017 3.989667 1.383854 0.000000 5.131031 5.117120 6.397341 3.731264 2.442220 0.000000 3.994132 4.315503 5.067859 2.339808 1.317211 1.525225 0.000000 5.089907 4.860578 6.579410 4.153005 2.781886 1.542480 2.562455 0.000000 5.916717 5.600252 7.104308 4.641051 3.463300 1.557840 2.520689 2.551752 0.000000 1.880743 2.846158 2.875188 2.946027 3.436471 5.627934 4.713120 5.213921 6.737724 0.000000 4.709875 5.275394 5.371484 2.829510 2.490071 2.625521 1.519673 3.965121 3.190870 5.620705 0.000000 2.822405 4.085314 3.137401 3.650070 4.395193 6.603368 5.572820 6.303851 7.813047 1.403615 6.244968 0.000000 2.823552 3.110815 4.118917 3.734848 3.715607 5.488593 4.934422 4.705435 6.606714 1.403469 6.115212 2.482968 0.000000 4.135922 5.216134 4.532670 4.856227 5.394626 7.367692 6.512715 6.877683 8.689117 2.406770 7.265493 1.413963 2.847426 0.000000 4.136889 4.502047 5.254023 4.918652 4.860956 6.395869 5.979233 5.463687 7.632046 2.406604 7.153644 2.846843 1.414439 2.459240 0.000000 4.650131 5.381050 5.417713 5.379630 5.584873 7.270940 6.684495 6.505381 8.603884 2.769568 7.665942 2.452185 2.452479 1.415540 1.414987 0.000000 5.936747 6.105466 7.127693 4.364128 3.192408 1.112117 2.131481 2.171468 2.167198 6.271554 2.780151 7.098332 6.151798 7.757526 6.908384 7.666469 0.000000 4.920239 4.939174 6.408380 4.028677 2.787426 2.197636 2.822583 1.103776 3.521283 4.676470 4.203721 5.641048 4.111701 6.056065 4.677705 5.627847 2.527137 0.000000 6.155795 5.804258 7.666006 5.252846 3.876494 2.184192 3.510518 1.105560 2.775826 6.213206 4.789235 7.305386 5.566534 7.779092 6.190397 7.277324 2.506623 1.796331 0.000000 4.550440 4.030187 6.100142 3.982985 2.683226 2.189725 2.839536 1.103813 2.821471 4.807746 4.322903 6.044769 4.233858 6.700135 5.142119 6.309579 3.095919 1.779675 1.795047 0.000000 6.299702 6.123058 7.294079 4.850384 3.878214 2.225684 2.757320 3.528076 1.105442 7.283926 2.856678 8.266576 7.333253 9.223513 8.403954 9.280182 2.540747 4.390486 3.799867 3.838675 0.000000 5.501324 4.930220 6.702184 4.526127 3.418337 2.197932 2.818144 2.796311 1.105100 6.480871 3.630262 7.660701 6.332048 8.607912 7.460910 8.515634 3.091096 3.819699 3.117063 2.614242 1.790511 0.000000 6.867300 6.455035 8.130142 5.651677 4.398408 2.198000 3.480838 2.795572 1.105145 7.549093 4.162471 8.649402 7.260032 9.426458 8.181557 9.211548 2.493317 3.805055 2.562490 3.179221 1.786808 1.790672 0.000000 5.778691 6.245313 6.471043 3.907395 3.386723 2.683848 2.177920 4.181731 3.006408 6.620475 1.101308 7.246412 7.009761 8.192569 7.984138 8.521752 2.501628 4.518163 4.800984 4.715684 2.438880 3.703152 3.806109 0.000000 4.628622 5.108603 5.079377 2.928319 2.883209 3.341022 2.189948 4.651321 3.517986 5.863242 1.110453 6.513232 6.479096 7.671334 7.641345 8.167947 3.696870 5.010825 5.490417 4.796333 3.025934 3.703101 4.564473 1.783849 0.000000 4.686524 5.567547 5.160778 2.748784 2.790942 3.389570 2.170707 4.564974 4.213968 5.410910 1.107543 5.796196 6.059411 6.770101 6.992818 7.305710 3.373041 4.549095 5.441709 4.974282 3.927649 4.671437 5.140834 1.793263 1.782386 0.000000 2.417954 3.347849 2.746598 1.046491 2.093614 4.136173 2.653313 4.825116 4.784068 3.780058 2.646832 4.365939 4.680525 5.657408 5.900490 6.307844 4.754250 4.858314 5.892879 4.648158 4.777137 4.632654 5.862509 3.738970 2.373330 2.598064 0.000000 2.925627 4.395304 2.669190 3.647261 4.669547 6.983644 5.778765 6.905169 8.132530 2.174572 6.202658 1.094629 3.462481 2.200886 3.940938 3.457549 7.456743 6.313784 7.955350 6.670894 8.453687 7.987546 9.047228 7.235288 6.353606 5.651540 4.137877 0.000000 2.926498 2.653751 4.425207 3.792834 3.484987 5.016271 4.651647 4.107450 5.972997 2.173480 5.970331 3.461695 1.094168 3.941032 2.201896 3.457820 5.799440 3.707863 4.909459 3.451825 6.779570 5.590039 6.568800 6.813274 6.290560 6.113862 4.699821 4.344939 0.000000 4.996898 6.187729 5.126411 5.627582 6.274132 8.244481 7.332404 7.832626 9.599902 3.404944 7.945635 2.174699 3.942282 1.094884 3.450353 2.182320 8.554456 6.974454 8.731572 7.721445 10.076518 9.569121 10.352206 8.858578 8.352714 7.332745 6.347074 2.537781 5.035861 0.000000 4.998216 5.099623 6.227394 5.721478 5.445821 6.652878 6.476052 5.516431 7.847506 3.404663 7.761783 3.941711 2.174821 3.450441 1.094882 2.181810 7.147972 4.735580 6.076339 5.190291 8.713483 7.675573 8.265988 8.512668 8.302151 7.691694 6.726355 5.035797 2.539071 4.353570 0.000000 5.745551 6.437149 6.474744 6.418353 6.565104 8.093238 7.603811 7.249531 9.465885 3.865023 8.588676 3.441744 3.442271 2.176783 2.176688 1.095456 8.409522 6.308655 7.930280 7.117605 10.171243 9.425173 10.006416 9.394772 9.151729 8.194764 7.356335 4.364094 4.364902 2.508629 2.508678 0.000000 C11H16N2O2S 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 0 0 224.1948999999999 AuxInfo=1/0/N:8,9,11,16,14,15,12,13,6,7,10,5,4,2,3,1/E:(1,2)(5,6)(7,8)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.2,14.1,15.1/rA:32SO1O1NN2CC3CCC3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;;s5s6;s6;s6;s1;s7;s10;s10;s12;s13;s14s15;s6;s8;s8;s8;s9;s9;s9;s11;s11;s11;s4;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6851823 0.2737694 0.2349522 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= 8778 NPrTT= 43748 LenC2= 7880 LenP2D= 24984. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.10D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 193 193 193 193 193 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1084.94578058564 -1084.40584057493 0.539940010705 -1084.95737706853 -0.551536493596 -1085.12299705014 -0.165619981609 -1085.43671582208 -0.313718771944 -1085.51133190464 -0.074616082560 -1085.59487542176 -0.083543517120 -1085.60118991830 -0.006314496532 -1085.60458261946 -0.003392701163 -1085.60495933334 -0.000376713880 -1085.60499899799 -0.000039664647 -1085.60500610723 -0.000007109248 -1085.60500601281 0.000000094421 -1085.60500495037 0.000001062447 -1085.60500625933 -0.000001308961 -1085.60500632470 -0.000000065374 -1085.60500641712 -0.000000092421 -1085.60500643408 -0.000000016960 -1085.60500643487 -0.000000000789 -1085.60500643495 -0.000000000083 -1085.60500643497 -0.000000000021 -1085.60500643 21 1.081150036981e+03 -4.987576274822e+03 1.600807406249e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216596. IVT= 141346 IEndB= 141346 NGot= 402653184 MDV= 200496789 LenX= 200496789 LenY= 200456348 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= 20100 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206084747. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 8.79D-15 1.01D-09 XBig12= 4.20D+02 1.08D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.79D-15 1.01D-09 XBig12= 2.21D+02 3.09D+00. 96 vectors produced by pass 2 Test12= 8.79D-15 1.01D-09 XBig12= 6.52D-01 1.81D-01. 96 vectors produced by pass 3 Test12= 8.79D-15 1.01D-09 XBig12= 3.01D-04 1.61D-03. 61 vectors produced by pass 4 Test12= 8.79D-15 1.01D-09 XBig12= 3.75D-08 2.45D-05. 7 vectors produced by pass 5 Test12= 8.79D-15 1.01D-09 XBig12= 3.54D-12 2.16D-07. 3 vectors produced by pass 6 Test12= 8.79D-15 1.01D-09 XBig12= 8.09D-16 2.99D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 455 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 217.636 -3.678 168.360 8.822 9.653 133.015 361.383 27.334 345.318 27.105 35.099 307.821 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1758.700S 2018-03-26T00:16:01.000+02:00 -88.29155 -18.76743 -18.76588 -14.06180 -14.03757 -9.96230 -9.95453 -9.93693 -9.93625 -9.93243 -9.93211 -9.93181 -9.91832 -9.91237 -9.89232 -9.87981 -7.88331 -5.90329 -5.90134 -5.90033 -0.97467 -0.92667 -0.88006 -0.80745 -0.77325 -0.71968 -0.70342 -0.70330 -0.66919 -0.63118 -0.61442 -0.57402 -0.56619 -0.54715 -0.52339 -0.49340 -0.45914 -0.43757 -0.43319 -0.43112 -0.41921 -0.41279 -0.40201 -0.40187 -0.39313 -0.38975 -0.36920 -0.35254 -0.35083 -0.34357 -0.33726 -0.33238 -0.32981 -0.30881 -0.30019 -0.29829 -0.26528 -0.25648 -0.25267 -0.24784 -0.24223 -0.23998 -0.22922 -0.20563 -0.10123 -0.07840 -0.06187 -0.04098 -0.02403 0.00393 0.01865 0.05247 0.07806 0.08318 0.09456 0.09994 0.10997 0.11110 0.11741 0.12612 0.13648 0.13904 0.14198 0.14446 0.14928 0.15134 0.16500 0.17244 0.18535 0.19022 0.19565 0.19789 0.20402 0.21541 0.22563 0.24209 0.24770 0.25340 0.26080 0.27018 0.28487 0.29437 0.30479 0.30917 0.31670 0.31798 0.32788 0.33423 0.33641 0.34454 0.34898 0.36013 0.36462 0.37388 0.38353 0.38592 0.39379 0.39891 0.41604 0.42387 0.43547 0.44599 0.45157 0.45636 0.46298 0.47736 0.48592 0.49607 0.50995 0.53242 0.54266 0.57109 0.57505 0.58523 0.60265 0.62467 0.63136 0.64255 0.64923 0.67501 0.69107 0.70939 0.72615 0.74988 0.76933 0.78495 0.81216 0.82417 0.84372 0.87049 0.88885 0.90270 0.91715 0.92588 0.94989 0.96336 0.98301 0.99093 1.00965 1.03043 1.03163 1.06052 1.06803 1.08415 1.08940 1.10974 1.12087 1.13102 1.14724 1.15824 1.20408 1.24149 1.26934 1.30337 1.32799 1.36918 1.41444 1.45201 1.46679 1.56325 5.07542 5.08304 5.14260 7.39750 22.25787 22.42859 22.50809 22.53134 22.57181 22.61266 22.62178 22.63263 22.64936 22.67277 22.74941 31.40148 31.50965 41.43001 41.44484 191.63780 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 31 32 S O O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.957565 -0.515985 -0.542635 -0.503492 0.023490 -0.143309 0.152732 -0.688245 -0.680692 -0.014234 -0.797596 -0.251303 -0.233724 -0.202437 -0.206404 -0.217000 0.212179 0.223411 0.201970 0.229997 0.216153 0.231013 0.220764 0.246230 0.233960 0.254811 0.302852 0.285060 0.285235 0.241183 0.241571 0.236881 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 S O O N N C C C C C C C C C C C 0.957565 -0.515985 -0.542635 -0.200640 0.023490 0.068870 0.152732 -0.032866 -0.012762 -0.014234 -0.062595 0.033757 0.051511 0.038745 0.035167 0.019881 0.00000 6.62343704e-01 1.45928616e+00 -1.41793350e+00 2.17636299e+02 -3.67792011e+00 1.68360497e+02 8.82245442e+00 9.65251814e+00 1.33014889e+02 -7.2515 -3.0744 -0.0020 -0.0014 0.0017 7.0951 16.1489 27.7567 32.6145 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 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|A|A|A|A|A|A 15.9141 27.4018 32.5773 59.0973 71.3725 110.1608 136.2849 143.5689 159.2371 172.2694 185.0471 202.5221 237.1479 243.5003 252.5924 298.0937 316.3220 345.1324 379.4626 391.9204 404.1294 414.4838 428.5229 484.0172 503.5899 535.7431 602.3578 604.5088 656.1541 690.1646 696.3093 761.3858 806.6507 822.9334 850.4611 886.1649 923.4317 935.2838 947.6189 955.3502 958.0352 978.7228 983.9650 1002.2435 1004.6162 1008.9007 1033.9518 1050.8609 1078.0135 1094.3368 1129.2334 1155.6481 1173.1518 1178.0076 1232.4280 1283.1587 1291.8300 1304.3841 1342.2784 1378.6129 1384.3997 1388.2462 1398.7550 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