Gaussian 09 GINC-KIMIK2020 CBGUSER 000211386 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 240.19429999999988 0 1 AuxInfo=1/0/N:16,17,9,15,14,12,8,10,11,7,13,6,5,4,2,3,1/E:(15,16)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1/rA:33SO1O1O1NNC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;;s1;s6;s8;s7;s10;s7;s4s5s6;s11;s12s14;s9;s11;s8;s8;s9;s9;s10;s5;s12;s6;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29737.inp" -scrdir="/scratch/" chk=000211386.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 000211386 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 32 16 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 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 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 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 R33 1 1 1 1 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 14 14 15 16 16 16 17 17 17 2 3 5 7 13 13 23 8 13 25 10 12 9 18 19 16 20 21 11 22 14 17 15 24 15 26 27 28 29 30 31 32 33 1.4362 1.4516 1.7546 1.7174 1.2244 1.4143 1.0281 1.4844 1.4027 1.0136 1.3946 1.4022 1.5377 1.1128 1.1177 1.5249 1.1092 1.107 1.4079 1.1003 1.4011 1.4928 1.3943 1.0956 1.4011 1.0902 1.0891 1.0972 1.0968 1.0962 1.1007 1.0971 1.1012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A56 A57 2 2 2 3 3 5 1 1 13 8 8 13 1 1 10 6 6 6 9 9 18 8 8 8 16 16 20 7 7 11 10 10 14 7 7 15 4 4 5 11 11 15 12 12 14 9 9 9 28 28 29 11 11 11 31 31 32 1 1 1 1 1 1 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 3 5 7 5 7 7 13 23 23 13 25 25 10 12 12 9 18 19 18 19 19 16 20 21 20 21 21 11 22 22 14 17 17 15 24 24 5 6 6 15 26 26 14 27 27 28 29 30 29 30 30 31 32 33 32 33 33 119.5134 108.5763 111.737 99.9725 110.0071 105.5033 122.7882 117.2159 119.3329 119.2943 116.3646 121.2768 120.3881 119.1642 120.4351 111.8113 107.716 108.9984 110.9353 110.2793 106.9374 110.8368 109.6876 110.5062 109.8917 109.9208 105.8798 120.0505 120.3048 119.6365 119.2999 119.5613 121.1384 119.681 120.1754 120.1423 120.1779 123.1123 116.694 120.4015 120.0409 119.5576 120.1318 120.0502 119.8179 111.6821 111.0625 111.946 107.134 107.4747 107.2882 111.073 112.9542 111.4196 107.1663 106.8941 107.0149 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D71 D72 D73 D74 2 2 3 3 7 7 2 2 3 3 5 5 1 1 23 23 13 13 13 25 25 25 8 8 25 25 1 1 12 12 1 1 10 10 6 6 6 18 18 18 19 19 19 8 8 8 20 20 20 21 21 21 7 7 22 22 10 10 17 17 10 10 10 14 14 14 7 7 24 24 11 11 26 26 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 6 6 6 6 6 6 6 6 6 6 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 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 5 5 5 5 5 5 7 7 7 7 7 7 13 13 13 13 8 8 8 8 8 8 13 13 13 13 10 10 10 10 12 12 12 12 9 9 9 9 9 9 9 9 9 16 16 16 16 16 16 16 16 16 11 11 11 11 14 14 14 14 17 17 17 17 17 17 15 15 15 15 15 15 15 15 13 23 13 23 13 23 10 12 10 12 10 12 4 6 4 6 9 18 19 9 18 19 4 5 4 5 11 22 11 22 15 24 15 24 16 20 21 16 20 21 16 20 21 28 29 30 28 29 30 28 29 30 14 17 14 17 15 26 15 26 31 32 33 31 32 33 14 27 14 27 12 27 12 27 58.6838 -111.9085 -175.3881 14.0196 -61.2288 128.179 -37.1888 141.5265 -172.3887 6.3266 80.6182 -100.6665 9.9331 -168.6618 -179.6654 1.7398 97.3344 -140.5338 -24.8481 -63.1383 58.9935 174.6792 10.3398 -171.1105 169.827 -11.6232 178.8212 -2.2176 0.1224 179.0835 -178.7678 0.8126 -0.0531 179.5273 177.3764 -61.1008 55.2644 57.1092 178.632 -65.0028 -61.1779 60.3449 176.7101 59.9156 179.4439 -60.6547 -61.4872 58.0412 177.9426 -177.6313 -58.1029 61.7985 -0.132 -179.9182 -179.1001 1.1137 0.074 -179.9053 179.8567 -0.1225 69.3162 -170.2398 -49.7419 -110.466 9.9779 130.4758 -0.0055 179.8852 -179.5861 0.3046 -0.0056 -179.8965 179.9738 0.0828 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 198 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 33 33 33 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= 9591 NPrTT= 47990 LenC2= 8503 LenP2D= 26854. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 7.93D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00268 0.00364 0.00438 0.00581 0.00699 0.00872 0.01068 0.01413 0.01508 0.01560 0.01750 0.01955 0.02033 0.02075 0.02082 0.02092 0.02121 0.02132 0.02147 0.03641 0.04375 0.04863 0.05248 0.05323 0.05538 0.05562 0.07193 0.07303 0.08157 0.09456 0.09644 0.11196 0.12098 0.13107 0.13338 0.14994 0.15917 0.15992 0.15996 0.15999 0.15999 0.16000 0.16000 0.16003 0.16028 0.16044 0.16332 0.18948 0.20446 0.21899 0.21941 0.22059 0.22293 0.22723 0.23554 0.24585 0.25021 0.25037 0.25461 0.26047 0.27057 0.28768 0.30147 0.32277 0.32415 0.32706 0.32854 0.33060 0.33384 0.33571 0.33608 0.33997 0.34021 0.34086 0.34090 0.34172 0.34302 0.34595 0.34834 0.34923 0.41478 0.41580 0.43010 0.44555 0.45013 0.45244 0.45383 0.46385 0.46587 0.49093 0.60906 0.93043 0.98943 RFO step: Lambda=-1.31113580D-07. 1 2 3 0.00237655 0.00000455 0.00000000 0.00000218 0.00000031 0.00000031 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 R33 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 A56 A57 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 D71 D72 D73 D74 3.05223 3.07616 3.49362 3.56934 2.39538 2.66606 1.94113 2.78460 2.62371 1.92883 2.64476 2.65259 2.92288 2.09376 2.08582 2.91731 2.09076 2.09552 2.68428 2.06723 2.68221 2.86722 2.66977 2.06776 2.67376 2.07184 2.06908 2.08972 2.08726 2.09104 2.09056 2.08480 2.08769 2.10907 1.93332 1.92324 1.74290 1.90349 1.82523 2.12628 1.92501 2.17340 2.11780 2.06667 2.09594 2.06665 2.03153 2.18419 1.98124 1.89980 1.85922 1.91976 1.91882 1.88164 1.94619 1.89671 1.91414 1.92351 1.91562 1.86584 2.05836 2.10150 2.12310 2.06702 2.09507 2.12110 2.03185 2.11016 2.14102 2.12579 2.16321 1.99385 2.12484 2.07686 2.08147 2.10008 2.08751 2.09559 1.93726 1.93940 1.94200 1.88133 1.88071 1.88050 1.93744 1.94654 1.93929 1.88077 1.86879 1.88798 0.86600 -1.92972 3.10865 0.31294 -1.20558 2.28189 -0.57064 2.52990 -2.92388 0.17666 1.50775 -1.67489 0.28579 -2.88273 3.03113 -0.13739 1.79754 -2.34132 -0.31668 -1.26406 0.88028 2.90491 0.06791 -3.04609 3.12818 0.01417 3.10229 -0.06171 0.00566 3.12485 -3.10457 0.01865 -0.00713 3.11608 3.13342 -1.02611 1.00787 1.00012 3.12377 -1.12544 -1.06933 1.05433 3.08830 1.04423 3.13760 -1.05010 -1.06383 1.02955 3.12503 -3.11426 -1.02089 1.07460 0.00106 -3.13841 -3.11784 0.02587 -0.00592 3.13947 3.13351 -0.00428 1.19664 -2.98899 -0.88100 -1.94277 0.15479 2.26278 0.00192 3.14017 -3.12094 0.01731 0.00442 -3.13382 -3.14098 0.00397 0.00012 0.00003 0.00013 -0.00004 -0.00004 -0.00009 0.00000 -0.00001 0.00007 -0.00001 0.00000 -0.00004 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00004 0.00001 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00003 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 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00002 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00013 0.00005 0.00058 -0.00073 -0.00010 0.00017 0.00006 0.00000 -0.00005 -0.00004 0.00004 -0.00004 0.00003 0.00000 0.00006 0.00003 -0.00003 -0.00002 -0.00011 0.00003 -0.00007 0.00001 -0.00015 0.00003 -0.00003 -0.00005 -0.00003 -0.00008 -0.00006 -0.00008 -0.00007 -0.00008 -0.00005 0.00003 0.00000 0.00017 -0.00018 0.00015 -0.00027 -0.00010 -0.00001 -0.00057 -0.00001 0.00004 -0.00002 -0.00010 0.00023 -0.00012 0.00001 -0.00010 0.00018 -0.00009 0.00003 -0.00003 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00006 -0.00005 -0.00001 0.00001 0.00001 -0.00002 0.00007 -0.00002 -0.00004 -0.00010 0.00000 0.00010 -0.00003 0.00003 0.00001 0.00002 -0.00002 0.00000 0.00003 0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00002 0.00001 -0.00009 0.00005 0.00005 0.00001 -0.00156 0.00049 -0.00163 0.00042 -0.00161 0.00044 -0.00017 0.00021 -0.00050 -0.00011 -0.00024 0.00015 0.00294 0.00291 0.00071 0.00068 0.00000 -0.00018 -0.00017 -0.00017 -0.00035 -0.00034 0.00107 0.00111 0.00125 0.00128 0.00039 0.00038 -0.00004 -0.00005 -0.00041 -0.00027 0.00000 0.00015 -0.00026 -0.00028 -0.00027 -0.00008 -0.00010 -0.00009 -0.00001 -0.00003 -0.00002 -0.00025 -0.00023 -0.00023 -0.00025 -0.00023 -0.00023 -0.00024 -0.00023 -0.00023 0.00000 -0.00016 0.00001 -0.00015 0.00009 -0.00004 0.00025 0.00013 -0.00150 -0.00144 -0.00148 -0.00166 -0.00160 -0.00164 0.00009 0.00003 -0.00006 -0.00012 -0.00013 -0.00008 -0.00001 0.00005 0.00013 0.00005 0.00045 -0.00002 0.00004 -0.00011 0.00001 -0.00004 0.00017 0.00002 -0.00001 0.00001 -0.00001 0.00004 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0.00003 0.00000 -0.00013 0.00008 0.00003 -0.00001 -0.00245 0.00010 -0.00239 0.00016 -0.00234 0.00020 -0.00007 0.00037 -0.00048 -0.00004 -0.00031 0.00013 0.00417 0.00408 0.00129 0.00121 -0.00069 -0.00061 -0.00069 -0.00016 -0.00009 -0.00016 0.00180 0.00189 0.00126 0.00135 0.00045 0.00044 -0.00005 -0.00006 -0.00029 -0.00037 0.00019 0.00011 -0.00007 -0.00008 0.00000 -0.00012 -0.00012 -0.00005 -0.00011 -0.00011 -0.00003 -0.00037 -0.00039 -0.00039 -0.00045 -0.00047 -0.00048 -0.00041 -0.00043 -0.00044 -0.00006 -0.00023 -0.00004 -0.00021 0.00001 0.00009 0.00019 0.00026 -0.00305 -0.00292 -0.00302 -0.00323 -0.00309 -0.00320 -0.00023 -0.00014 -0.00014 -0.00005 0.00014 0.00005 0.00006 -0.00003 3.05250 3.07626 3.49465 3.56858 2.39531 2.66612 1.94120 2.78457 2.62384 1.92881 2.64479 2.65256 2.92290 2.09379 2.08581 2.91728 2.09078 2.09551 2.68424 2.06723 2.68217 2.86723 2.66973 2.06776 2.67374 2.07181 2.06906 2.08968 2.08724 2.09101 2.09051 2.08476 2.08769 2.10919 1.93324 1.92336 1.74283 1.90366 1.82487 2.12609 1.92476 2.17297 2.11776 2.06662 2.09600 2.06647 2.03181 2.18411 1.98127 1.89979 1.85918 1.91981 1.91883 1.88160 1.94612 1.89683 1.91415 1.92348 1.91560 1.86585 2.05838 2.10149 2.12309 2.06705 2.09505 2.12108 2.03190 2.11016 2.14097 2.12578 2.16311 1.99395 2.12480 2.07691 2.08147 2.10009 2.08753 2.09556 1.93727 1.93936 1.94200 1.88133 1.88073 1.88052 1.93747 1.94654 1.93915 1.88085 1.86882 1.88797 0.86355 -1.92962 3.10626 0.31309 -1.20792 2.28210 -0.57072 2.53027 -2.92437 0.17662 1.50744 -1.67476 0.28995 -2.87865 3.03243 -0.13618 1.79685 -2.34193 -0.31737 -1.26422 0.88019 2.90475 0.06971 -3.04420 3.12944 0.01552 3.10274 -0.06127 0.00562 3.12479 -3.10485 0.01828 -0.00694 3.11619 3.13335 -1.02619 1.00786 1.00000 3.12365 -1.12548 -1.06943 1.05422 3.08827 1.04386 3.13721 -1.05049 -1.06428 1.02908 3.12456 -3.11468 -1.02132 1.07416 0.00100 -3.13864 -3.11788 0.02566 -0.00591 3.13956 3.13370 -0.00402 1.19359 -2.99191 -0.88402 -1.94599 0.15169 2.25959 0.00169 3.14004 -3.12109 0.01726 0.00456 -3.13377 -3.14092 0.00394 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000126 0.000020 0.008023 0.002378 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.108731e-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 R33 1 1 1 1 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 14 14 15 16 16 16 17 17 17 2 3 5 7 13 13 23 8 13 25 10 12 9 18 19 16 20 21 11 22 14 17 15 24 15 26 27 28 29 30 31 32 33 1.6152 1.6278 1.8487 1.8888 1.2676 1.4108 1.0272 1.4735 1.3884 1.0207 1.3995 1.4037 1.5467 1.108 1.1038 1.5438 1.1064 1.1089 1.4205 1.0939 1.4194 1.5173 1.4128 1.0942 1.4149 1.0964 1.0949 1.1058 1.1045 1.1065 1.1063 1.1032 1.1048 -DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-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 A53 A54 A55 A56 A57 2 2 2 3 3 5 1 1 13 8 8 13 1 1 10 6 6 6 9 9 18 8 8 8 16 16 20 7 7 11 10 10 14 7 7 15 4 4 5 11 11 15 12 12 14 9 9 9 28 28 29 11 11 11 31 31 32 1 1 1 1 1 1 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 3 5 7 5 7 7 13 23 23 13 25 25 10 12 12 9 18 19 18 19 19 16 20 21 20 21 21 11 22 22 14 17 17 15 24 24 5 6 6 15 26 26 14 27 27 28 29 30 29 30 30 31 32 33 32 33 33 120.8409 110.7709 110.1936 99.8605 109.0621 104.5781 121.8268 110.295 124.5268 121.3408 118.4114 120.0885 118.4104 116.3983 125.1448 113.5169 108.8506 106.5256 109.9944 109.9401 107.81 111.5082 108.6737 109.672 110.2091 109.7572 106.905 117.9355 120.4071 121.6445 118.4312 120.0388 121.5298 116.4164 120.9034 122.6714 121.7988 123.9426 114.2393 121.7446 118.9953 119.2597 120.3257 119.6054 120.0686 110.997 111.1195 111.2684 107.7922 107.7568 107.7444 111.0071 111.5283 111.1129 107.7599 107.074 108.1735 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D70 D71 D72 D73 2 2 3 3 7 7 2 2 3 3 5 5 1 1 23 23 13 13 13 25 25 25 8 8 25 25 1 1 12 12 1 1 10 10 6 6 6 18 18 18 19 19 19 8 8 8 20 20 20 21 21 21 7 7 22 22 10 10 17 17 10 10 10 14 14 14 7 7 24 24 11 11 26 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 6 6 6 6 6 6 6 6 6 6 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 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 5 5 5 5 5 5 7 7 7 7 7 7 13 13 13 13 8 8 8 8 8 8 13 13 13 13 10 10 10 10 12 12 12 12 9 9 9 9 9 9 9 9 9 16 16 16 16 16 16 16 16 16 11 11 11 11 14 14 14 14 17 17 17 17 17 17 15 15 15 15 15 15 15 13 23 13 23 13 23 10 12 10 12 10 12 4 6 4 6 9 18 19 9 18 19 4 5 4 5 11 22 11 22 15 24 15 24 16 20 21 16 20 21 16 20 21 28 29 30 28 29 30 28 29 30 14 17 14 17 15 26 15 26 31 32 33 31 32 33 14 27 14 27 12 27 12 49.6181 -110.5646 178.1126 17.9299 -69.0745 130.7427 -32.6955 144.9524 -167.5262 10.1218 86.3879 -95.9642 16.3743 -165.1685 173.6712 -7.8717 102.9912 -134.1476 -18.1445 -72.4251 50.4361 166.4392 3.8912 -174.5282 179.2316 0.8122 177.7479 -3.5357 0.3245 179.0409 -177.8785 1.0685 -0.4086 178.5384 179.5318 -58.7917 57.7464 57.3026 178.979 -64.4828 -61.2679 60.4086 176.9467 59.8298 179.7712 -60.1662 -60.9528 58.9886 179.0513 -178.4341 -58.4927 61.57 0.0605 -179.8179 -178.6391 1.4825 -0.3395 179.8782 179.5371 -0.2453 68.5623 -171.2567 -50.4774 -111.3123 8.8687 129.648 0.1099 179.9187 -178.8168 0.992 0.2535 -179.5544 -179.9647 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 240.19429999999988 AuxInfo=1/0/N:16,17,9,15,14,12,8,10,11,7,13,6,5,4,2,3,1/E:(15,16)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1/rA:33SO1O1O1NNC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;;s1;s6;s8;s7;s10;s7;s4s5s6;s11;s12s14;s9;s11;s8;s8;s9;s9;s10;s5;s12;s6;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.436194 0.000000 1.451554 2.494722 0.000000 3.016678 3.191119 4.316440 0.000000 1.754602 2.597466 2.463282 2.289140 0.000000 4.042076 4.461074 4.843747 2.311468 2.397894 0.000000 1.717449 2.615200 2.600484 3.117341 2.763911 4.679807 0.000000 5.277999 5.567307 6.223571 2.818400 3.761132 1.484425 5.642621 0.000000 6.050036 6.602143 6.889790 3.676470 4.523540 2.502822 6.104132 1.537670 0.000000 2.705170 3.066091 3.883870 2.780745 3.464982 4.833880 1.394645 5.477926 5.939311 0.000000 4.012678 4.433834 5.023455 3.838832 4.711498 5.873609 2.427679 6.317247 6.518954 1.407873 0.000000 2.695008 3.799656 2.904269 4.324115 3.655130 5.612236 1.402237 6.599253 6.817245 2.427466 2.809994 0.000000 2.786829 3.233089 3.811702 1.224376 1.414271 1.402656 3.337070 2.491691 3.391049 3.491454 4.632600 4.392600 0.000000 4.509145 5.212661 5.178364 4.862975 5.275686 6.634117 2.791950 7.179314 7.186373 2.423978 1.401053 2.422445 5.435172 0.000000 3.991419 4.957010 4.294813 5.062397 4.840494 6.520444 2.417949 7.304772 7.323316 2.799127 2.431602 1.394273 5.335213 1.401068 0.000000 7.415340 7.842137 8.346519 4.765516 5.957322 3.844481 7.365087 2.521487 1.524906 6.996682 7.422437 8.107509 4.717671 8.156010 8.475139 0.000000 5.208010 5.358999 6.363534 4.353150 5.762802 6.510585 3.789398 6.653235 6.835326 2.506854 1.492804 4.302726 5.377887 2.520807 3.806165 7.468352 0.000000 6.026116 6.183823 6.908016 3.714095 4.469340 2.108853 6.587177 1.112831 2.196741 6.458236 7.360428 7.582872 3.304431 8.258401 8.358043 2.764366 7.659589 0.000000 5.246951 5.339924 6.387057 2.407259 3.991193 2.129098 5.460941 1.117715 2.192052 5.040331 5.822444 6.538361 2.586750 6.838156 7.153586 2.788933 5.957363 1.792317 0.000000 5.633826 6.312184 6.491861 3.347985 4.275315 2.768511 5.413399 2.178046 1.109180 5.206045 5.635464 6.015872 3.224206 6.211674 6.387564 2.169469 5.981232 3.110077 2.527960 0.000000 6.326243 7.014003 6.958613 4.361794 4.685609 2.735220 6.501409 2.186854 1.106959 6.550449 7.172745 7.080986 3.796045 7.697145 7.654893 2.168174 7.647559 2.577052 3.113506 1.768488 0.000000 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4.857344 9.139190 9.754356 0.000000 8.336000 8.862077 9.329418 5.670265 6.744507 4.712491 8.323853 3.520220 2.198183 8.081819 8.517958 8.968334 5.594292 9.133368 9.350257 1.104533 8.670287 3.802259 3.820933 2.537331 2.528534 7.794134 7.056687 9.369628 5.088886 9.658221 10.017346 1.785863 0.000000 8.136414 8.432621 9.145678 5.457953 6.492630 4.197061 8.489894 2.822940 2.201575 8.288136 8.970640 9.315313 5.280853 9.747821 9.913271 1.106533 9.160235 2.594689 3.188121 3.114300 2.551507 7.821559 6.732717 9.663265 4.531812 10.411610 10.681673 1.787075 1.785887 0.000000 5.613293 5.453803 6.899898 5.194037 6.487507 7.484881 4.212669 7.822737 8.273823 2.922419 2.174717 4.896005 6.250572 3.239335 4.473177 8.965680 1.106278 8.746552 7.064174 7.512437 9.099400 2.949911 7.465969 5.962977 8.310576 3.444347 5.352802 8.360862 9.467497 9.814518 0.000000 6.288008 6.536683 7.450691 5.675079 6.901756 7.763306 4.592217 8.026087 8.145124 3.463165 2.178925 4.906476 6.642317 2.676220 4.087607 8.797336 1.103228 9.050785 7.369950 7.226167 8.913804 3.843540 7.842140 5.987530 8.553838 2.421180 4.768433 8.247675 9.100827 9.765603 1.784805 0.000000 5.495455 5.552809 6.901415 4.217260 5.855056 6.391167 4.136521 6.513963 6.772062 2.803313 2.174893 4.901951 5.329823 3.343500 4.553680 7.355120 1.104759 7.485639 5.752432 5.968126 7.641077 2.719898 6.857919 5.973980 7.273876 3.615538 5.471897 6.733724 7.786638 8.257089 1.778206 1.788263 0.000000 0.5144245 0.2405034 0.1914094 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= 204 204 204 204 204 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 9591 NPrTT= 47990 LenC2= 8358 LenP2D= 26181. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 9.29D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 202 202 202 202 202 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1160.04745389348 -1159.81936418805 0.228089705432 -1160.48033795368 -0.660973765626 -1160.58501710571 -0.104679152031 -1160.70560102770 -0.120583921992 -1160.73663835196 -0.031037324259 -1160.73971655361 -0.003078201653 -1160.74007588890 -0.000359335289 -1160.74014072203 -0.000064833127 -1160.74014257274 -0.000001850713 -1160.74007648742 0.000066085320 -1160.74007670694 -0.000000219517 -1160.74007664121 0.000000065725 -1160.74007687521 -0.000000233995 -1160.74007689965 -0.000000024443 -1160.74007690048 -0.000000000826 -1160.74007690060 -0.000000000120 -1160.74007690057 0.000000000025 -1160.74007690061 -0.000000000037 -1160.74007690 19 1.157815724623e+03 -5.506768963211e+03 1.797732275627e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 939524096 MDV= 693937571 LenX= 693937571 LenY= 693893030 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.10278063e+00 -1.76007794e+00 1.24566155e+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 33 16 8 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 -0.052372025 -0.093283744 0.049503303 -0.001657281 0.052264743 -0.188735282 0.060356963 0.113790589 0.125336257 0.015001980 -0.040377358 -0.042417190 -0.051708556 -0.010913563 0.015688859 0.009521062 -0.008614126 -0.007434582 0.028641445 -0.057141289 0.007163034 0.001756866 0.006539545 -0.003856686 0.004009197 -0.000752641 0.001647195 -0.005490968 -0.000703042 -0.015418549 -0.001065835 -0.000348299 -0.002117238 -0.000012533 0.015169828 0.013386466 -0.021035824 0.037625657 0.034068129 0.003148837 -0.003521890 0.003481737 0.005246401 -0.003042912 0.004871827 -0.003055433 -0.006400877 0.001606135 -0.003370370 -0.008290261 -0.009358569 0.001527020 -0.002757402 0.001681401 0.000016084 0.005821205 0.008572400 -0.000176910 0.001668729 -0.001911317 -0.001305023 0.001984714 0.000287587 0.004075443 0.000209324 0.004121662 0.008753858 0.001280405 -0.001740329 -0.000879333 0.000947582 -0.001066148 -0.000441083 0.006023401 0.004285382 0.001423122 -0.003796347 -0.000239235 0.002123885 0.000443546 0.003317284 0.002492786 -0.001818377 -0.004891736 -0.001103703 -0.004046589 0.003751833 -0.005599031 0.003465492 -0.001263791 0.001200919 0.000859031 -0.003763803 0.002688341 -0.002817756 0.002557945 -0.002710302 0.000532683 -0.001113982 0.188735282 0.031812833 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1160.81433810962 -1160.81435282257 -0.000014712953 -1160.81435009060 0.000002731973 -1160.81435311862 -0.000003028020 -1160.81435324509 -0.000000126466 -1160.81435325749 -0.000000012405 -1160.81435326347 -0.000000005984 -1160.81435326385 -0.000000000377 -1160.81435326387 -0.000000000019 -1160.81435326386 0.000000000010 -1160.81435326 10 1.156081650123e+03 -5.402254343057e+03 1.746896955384e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 939524096 MDV= 693937571 LenX= 693937571 LenY= 693893030 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= 22155 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 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 -88.314505 -18.771468 -18.767926 -18.737950 -14.044895 -14.035040 -10.040498 -9.962591 -9.938008 -9.937638 -9.932779 -9.928595 -9.927583 -9.924979 -9.903104 -9.902083 -9.891831 -7.904523 -5.924128 -5.923397 -5.921477 -0.988709 -0.962937 -0.887634 -0.860301 -0.825860 -0.806930 -0.728217 -0.713898 -0.707424 -0.652454 -0.638078 -0.622357 -0.570899 -0.559229 -0.542520 -0.537619 -0.526768 -0.490200 -0.467823 -0.441960 -0.437326 -0.428819 -0.417566 -0.405192 -0.402080 -0.392376 -0.387616 -0.384873 -0.368090 -0.362332 -0.352836 -0.343401 -0.337614 -0.334920 -0.331723 -0.321673 -0.312393 -0.296722 -0.269807 -0.256337 -0.254352 -0.248819 -0.241588 -0.238578 -0.234678 -0.222818 -0.219454 -0.095070 -0.076839 -0.056340 -0.026805 -0.013107 0.004240 0.025483 0.037201 0.078470 0.082873 0.083755 0.093731 0.095868 0.105939 0.116272 0.123692 0.125639 0.136391 0.147258 0.154427 0.157609 0.161430 0.166218 0.170606 0.172855 0.176874 0.195504 0.203704 0.210521 0.216728 0.224688 0.237208 0.239771 0.254024 0.256033 0.264481 0.267591 0.269830 0.279638 0.289698 0.309828 0.310341 0.315993 0.324025 0.340216 0.343022 0.345415 0.350541 0.353667 0.354972 0.364416 0.381758 0.382127 0.396033 0.401481 0.404395 0.410084 0.414829 0.417633 0.449926 0.456189 0.467194 0.477493 0.487836 0.504959 0.516031 0.522598 0.532176 0.566736 0.587121 0.600647 0.604946 0.610337 0.632775 0.643451 0.654084 0.671415 0.682729 0.698424 0.719760 0.745256 0.757119 0.768266 0.780855 0.794959 0.803118 0.837284 0.853059 0.868813 0.876323 0.892543 0.906400 0.924143 0.932654 0.947551 0.966708 0.976216 0.987079 1.017581 1.031042 1.037655 1.046340 1.064325 1.066717 1.077899 1.088769 1.095036 1.115838 1.141371 1.153769 1.179798 1.234916 1.259060 1.266826 1.321048 1.339143 1.416236 1.442668 1.466957 1.579001 1.695838 5.053094 5.082451 5.132798 7.382306 22.272701 22.347430 22.497175 22.526163 22.537365 22.595236 22.614840 22.643374 22.644634 22.675923 22.765644 31.440042 31.487930 41.425365 41.449941 41.550782 191.622979 121.098473 29.118303 29.118738 29.117729 22.045333 22.046262 15.960964 15.953207 15.959126 15.956463 15.954645 15.955862 15.953400 15.955192 15.958618 15.955877 15.957853 18.408816 17.471886 17.476341 17.478035 2.497829 2.465740 2.845615 2.201591 2.089799 1.530626 1.700632 1.504370 1.636683 2.107473 1.490153 1.850341 1.667721 1.544803 1.385155 1.733545 1.471118 1.410694 1.692641 1.544965 1.471280 1.862168 0.998692 1.499833 1.743751 1.806658 1.237731 0.974291 1.670790 1.698618 1.233394 1.194512 1.176685 1.406421 1.396337 1.420569 1.181494 1.064918 2.103690 1.614469 1.908722 2.148982 2.109385 1.690800 1.879824 2.288895 1.985300 3.115466 2.199050 1.431696 2.538265 2.511108 2.719299 2.679692 1.562202 1.653127 1.522964 1.078695 1.075347 1.212477 1.190525 1.123631 1.164585 1.357914 1.185775 1.390054 1.117420 1.291688 1.351118 1.121983 1.310232 0.983132 1.301732 1.447799 1.275018 1.320784 1.364721 1.404621 1.306146 1.376137 1.245991 1.437273 1.427750 1.399915 1.336073 1.309958 1.301571 1.391935 1.473168 1.614029 1.813665 1.816691 2.140411 1.465483 1.748339 1.824776 1.718460 2.042619 2.094330 1.971737 2.338605 1.765034 1.916298 2.379625 2.337673 1.943577 2.521290 2.421167 2.513397 1.861479 2.294547 2.359261 2.527618 2.190039 2.132472 2.479619 2.409303 2.415473 3.223759 2.252999 2.374229 2.324288 2.314714 2.156185 2.343980 2.638210 2.346718 2.620993 2.436224 2.529327 2.706932 2.842918 2.681465 2.640445 2.932169 2.830808 2.895688 3.014996 2.792901 2.919293 3.011425 2.985879 3.053715 2.930326 2.953994 2.891166 2.762542 2.801838 2.770509 2.615505 2.871581 2.608538 2.840278 2.806350 2.647574 2.673417 2.652829 2.855214 2.674967 3.259794 2.709108 2.879406 3.616960 4.746549 3.027196 3.376731 4.630852 5.138086 13.851885 13.837326 13.868704 29.748026 57.408341 57.396203 57.412781 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5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 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 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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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74105 1.22735 0.97812 1.00475 1.14652 0.58346 1.79505 1.79830 1.79667 0.21050 0.20868 0.20774 0.66352 0.71870 0.71008 0.48720 0.46350 0.26243 1.13288 0.85886 0.98377 1.01765 1.20677 1.21871 0.83159 0.47531 0.47706 0.28264 1.13286 0.85890 0.97906 1.01477 1.18405 1.05810 1.02337 0.48633 0.41021 0.40148 1.13250 0.85923 0.96973 0.86105 1.25490 1.08041 1.05287 0.42903 0.34370 0.31892 1.15938 0.83093 0.82173 0.82782 0.91743 1.06195 1.06076 0.27489 0.34336 0.38039 1.15913 0.83124 0.82113 0.69949 0.95398 1.07308 1.09102 0.11450 0.31219 0.32828 1.17448 0.81386 0.75519 0.56069 0.83662 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0.24618 0.50994 0.27173 0.51055 0.26708 0.51033 0.28205 0.50635 0.25138 0.51070 0.26663 0.50692 0.24895 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 33 S O 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 0.996399 -0.485249 -0.549117 -0.302337 -0.678639 -0.384045 -0.028187 -0.338543 -0.336776 -0.309305 0.446342 -0.286280 0.398959 -0.406486 -0.194090 -0.675468 -0.799443 0.211723 0.252463 0.222508 0.186319 0.303836 0.336669 0.293123 0.290008 0.238610 0.239612 0.218337 0.222371 0.207622 0.242268 0.222664 0.244135 0.00000 -9.78292707e-01 -1.63997445e+00 1.29444774e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4866 -4.1684 3.2902 5.8638 -87.4259 -114.8101 -109.0944 -17.1676 -3.5998 7.3378 16.3509 -11.0333 -5.3176 -17.1676 -3.5998 7.3378 -44.5593 -75.9818 -9.3921 -18.9085 -27.3694 22.1353 7.7399 -19.1900 -3.9919 -8.3263 -4917.1857 -2163.4822 -702.8198 -197.5245 121.8163 -234.4462 -71.3344 100.9927 -49.8458 -1142.9912 -920.8986 -480.8774 -22.4426 -14.7905 -62.6503 0 -1160.8143533 6.237E-9 3.53E-5 12.1564578,-8.2029673,-3.9534904,-12.7637056,-2.6763447,5.4554678 C01 [X(C11H16N2O3S1)] -0.9782927 -1.6399745 1.2944477 @ 0.000143889 -0.000037571 0.000016828 -0.000013543 0.000025677 -0.000115644 -0.000002279 0.000010104 0.000042576 -0.000015213 0.000019451 0.000030981 -0.000161130 -0.000100836 0.000013555 -0.000060544 0.000036754 -0.000020100 0.000058256 -0.000001438 0.000050274 0.000002525 -0.000012600 0.000020171 0.000002612 0.000003477 -0.000012055 -0.000037952 0.000034741 -0.000028263 0.000014290 -0.000002643 0.000014146 -0.000053869 0.000022062 -0.000021922 0.000145559 0.000031730 0.000012707 -0.000020916 -0.000024306 -0.000001076 0.000010388 -0.000006461 0.000004738 -0.000002708 0.000013939 -0.000010957 0.000017571 0.000006033 0.000000118 -0.000007969 0.000010370 -0.000010476 0.000001813 0.000015314 0.000011863 -0.000001413 -0.000007266 0.000003069 -0.000002730 -0.000002237 -0.000005641 0.000007692 -0.000005897 -0.000000719 0.000005987 -0.000003311 0.000014724 0.000008165 -0.000013353 0.000007384 -0.000014286 -0.000013262 0.000000040 -0.000005407 0.000005336 -0.000000197 -0.000001787 -0.000007988 -0.000003410 -0.000005950 0.000006483 0.000002832 -0.000001375 0.000002054 -0.000011768 0.000008254 -0.000005546 -0.000000882 -0.000015064 0.000001110 0.000002451 -0.000002539 0.000008513 -0.000014158 -0.000000326 -0.000008433 0.000008810 240.19429999999988 AuxInfo=1/0/N:16,17,9,15,14,12,8,10,11,7,13,6,5,4,2,3,1/E:(15,16)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1/rA:33SO1O1O1NNC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;;s1;s6;s8;s7;s10;s7;s4s5s6;s11;s12s14;s9;s11;s8;s8;s9;s9;s10;s5;s12;s6;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000211386 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C11H16N2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.19429999999988 0 1 AuxInfo=1/0/N:16,17,9,15,14,12,8,10,11,7,13,6,5,4,2,3,1/E:(15,16)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1/rA:33SO1O1O1NNC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;;s1;s6;s8;s7;s10;s7;s4s5s6;s11;s12s14;s9;s11;s8;s8;s9;s9;s10;s5;s12;s6;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29577.inp" -scrdir="/scratch/" chk=000211386-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 000211386 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 32 16 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 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 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 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| 0.000190 0.000060 0.087958 0.029925 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.509345e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1338.4613904420 210 484 210 68 68 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 33 33 33 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 0 240.19429999999988 AuxInfo=1/0/N:16,17,9,15,14,12,8,10,11,7,13,6,5,4,2,3,1/E:(15,16)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1/rA:33SO1O1O1NNC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;;s1;s6;s8;s7;s10;s7;s4s5s6;s11;s12s14;s9;s11;s8;s8;s9;s9;s10;s5;s12;s6;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.615172 0.000000 1.627832 2.820355 0.000000 3.115420 3.295177 4.577081 0.000000 1.848745 2.853862 2.664288 2.341334 0.000000 4.080615 4.581474 4.978584 2.345162 2.350841 0.000000 1.888811 2.877949 2.868062 3.344172 2.956907 4.869350 0.000000 5.344165 5.651006 6.390996 2.871146 3.733260 1.473549 5.900120 0.000000 6.250228 6.813609 7.202674 3.792257 4.590157 2.526372 6.478111 1.546720 0.000000 2.835805 3.218469 4.136000 3.086964 3.682345 5.114376 1.399548 5.855336 6.422784 0.000000 4.157490 4.597011 5.271817 4.178841 4.929746 6.198666 2.416425 6.787079 7.114961 1.420460 0.000000 2.809899 4.053042 3.067337 4.532603 3.757597 5.736256 1.403688 6.825057 7.192938 2.488135 2.875033 0.000000 2.856432 3.375281 4.012157 1.267580 1.410820 1.388410 3.553429 2.495452 3.476495 3.776424 4.945746 4.553703 0.000000 4.639974 5.407597 5.380315 5.162837 5.441441 6.895857 2.751906 7.598255 7.759448 2.439690 1.419362 2.452846 5.697835 0.000000 4.121898 5.197760 4.469517 5.317220 4.969422 6.705031 2.393915 7.623545 7.802812 2.840451 2.475826 1.412783 5.544259 1.414891 0.000000 7.609839 8.006231 8.665877 4.863129 6.024539 3.881161 7.753414 2.554696 1.543773 7.501329 8.077262 8.526794 4.795142 8.809783 9.023427 0.000000 5.375705 5.500832 6.644382 4.746137 6.029980 6.931645 3.813536 7.246872 7.535240 2.545104 1.517267 4.392287 5.755061 2.563016 3.870088 8.250030 0.000000 6.025538 6.185398 6.989871 3.737624 4.404770 2.110442 6.802895 1.107969 2.189035 6.795888 7.797671 7.759808 3.280091 8.643557 8.635173 2.781940 8.236693 0.000000 5.274735 5.357919 6.536069 2.400830 3.930758 2.077238 5.681429 1.103766 2.185199 5.393353 6.283461 6.743169 2.537613 7.248204 7.457277 2.811146 6.560383 1.787175 0.000000 5.896167 6.591695 6.881900 3.478974 4.373109 2.766119 5.826975 2.170771 1.106385 5.723406 6.268414 6.451139 3.325178 6.833576 6.924803 2.188008 6.693953 3.092323 2.507509 0.000000 6.547587 7.265738 7.276865 4.496828 4.771927 2.774907 6.891039 2.185584 1.108902 7.036044 7.758710 7.463735 3.901597 8.262416 8.135477 2.184093 8.325939 2.553912 3.099090 1.779681 0.000000 2.941871 2.837461 4.468412 2.534203 3.637064 4.776415 2.169154 5.387921 6.133033 1.093931 2.201108 3.463753 3.451285 3.446605 3.933625 7.108589 2.780454 6.253430 4.784587 5.558884 6.849145 0.000000 2.406319 3.456495 2.594107 3.281742 1.027202 2.601064 3.708567 4.073245 4.881175 4.611325 5.830616 4.269001 2.165258 6.201247 5.549334 6.366371 7.000483 4.585439 4.495611 4.790514 4.838419 4.632219 0.000000 2.904837 4.315844 2.557942 5.085316 3.793697 5.911361 2.178378 7.136056 7.512255 3.466918 3.968565 1.094213 4.843702 3.460646 2.205053 8.934112 5.485711 8.004095 7.202103 6.844033 7.635157 4.345434 4.044917 0.000000 4.333866 4.983524 4.911833 3.247170 2.511960 1.020690 5.306989 2.155086 2.947226 5.772816 6.880870 6.018131 2.095332 7.442205 7.073440 4.344504 7.741751 2.464869 2.989966 3.293855 2.799005 5.540537 2.337308 6.010272 0.000000 5.736223 6.467557 6.434655 6.087574 6.491343 7.827911 3.848263 8.432136 8.467827 3.431808 2.173767 3.439798 6.678061 1.096370 2.172636 9.424525 2.764550 9.501415 8.053214 7.483250 8.986743 4.356917 7.245858 4.364546 8.393216 0.000000 4.982793 6.149364 5.050065 6.313657 5.779555 7.525483 3.395157 8.468900 8.535998 3.935284 3.462320 2.173284 6.441349 2.180165 1.094908 9.773319 4.742287 9.483989 8.379896 7.628836 8.778159 5.028531 6.238132 2.544612 7.805838 2.499369 0.000000 7.624256 7.863337 8.837049 4.656639 6.207893 4.195105 7.650521 2.815823 2.197614 7.205516 7.714015 8.523308 4.873065 8.565294 8.942335 1.105831 7.702174 3.133897 2.620916 2.548655 3.109287 6.720240 6.701569 9.049637 4.857343 9.139189 9.754356 0.000000 8.336001 8.862078 9.329418 5.670265 6.744507 4.712491 8.323853 3.520220 2.198183 8.081819 8.517958 8.968335 5.594292 9.133369 9.350258 1.104533 8.670288 3.802259 3.820933 2.537332 2.528535 7.794135 7.056688 9.369628 5.088886 9.658221 10.017346 1.785863 0.000000 8.136414 8.432621 9.145677 5.457953 6.492630 4.197061 8.489893 2.822940 2.201575 8.288136 8.970640 9.315313 5.280853 9.747821 9.913270 1.106533 9.160235 2.594689 3.188121 3.114300 2.551507 7.821559 6.732717 9.663265 4.531812 10.411610 10.681673 1.787076 1.785887 0.000000 5.613294 5.453804 6.899899 5.194037 6.487507 7.484881 4.212669 7.822736 8.273823 2.922420 2.174717 4.896006 6.250572 3.239335 4.473178 8.965680 1.106278 8.746552 7.064175 7.512437 9.099400 2.949911 7.465969 5.962978 8.310575 3.444348 5.352802 8.360862 9.467497 9.814518 0.000000 6.288007 6.536683 7.450691 5.675079 6.901755 7.763305 4.592217 8.026087 8.145124 3.463165 2.178925 4.906475 6.642316 2.676219 4.087607 8.797336 1.103228 9.050785 7.369950 7.226167 8.913804 3.843540 7.842140 5.987529 8.553837 2.421180 4.768432 8.247675 9.100827 9.765602 1.784804 0.000000 5.495455 5.552809 6.901415 4.217261 5.855056 6.391167 4.136521 6.513963 6.772062 2.803313 2.174893 4.901952 5.329823 3.343500 4.553681 7.355120 1.104760 7.485639 5.752432 5.968125 7.641078 2.719898 6.857920 5.973981 7.273876 3.615539 5.471898 6.733724 7.786638 8.257089 1.778206 1.788263 0.000000 C11H16N2O3S 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 0 240.19429999999988 AuxInfo=1/0/N:16,17,9,15,14,12,8,10,11,7,13,6,5,4,2,3,1/E:(15,16)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1/rA:33SO1O1O1NNC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;;s1;s6;s8;s7;s10;s7;s4s5s6;s11;s12s14;s9;s11;s8;s8;s9;s9;s10;s5;s12;s6;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5144245 0.2405034 0.1914094 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= 9591 NPrTT= 47990 LenC2= 8358 LenP2D= 26181. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 9.29D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 202 202 202 202 202 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1160.06811283421 -1159.29613364050 0.771979193711 -1160.28537380147 -0.989240160965 -1160.15059040786 0.134783393606 -1160.65385156272 -0.503261154862 -1160.75028944107 -0.096437878352 -1160.80522883382 -0.054939392750 -1160.81238316308 -0.007154329257 -1160.81405750203 -0.001674338953 -1160.81428718562 -0.000229683589 -1160.81429499416 -0.000007808541 -1160.81433616396 -0.000041169793 -1160.81433508427 0.000001079686 -1160.81433654107 -0.000001456796 -1160.81433657194 -0.000000030876 -1160.81433665160 -0.000000079660 -1160.81433665528 -0.000000003678 -1160.81433665590 -0.000000000622 -1160.81433665596 -0.000000000053 -1160.81433665596 -0.000000000001 -1160.81433665597 -0.000000000010 -1160.81433666 21 1.156081796343e+03 -5.402254589587e+03 1.746897066146e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283734. IVT= 153784 IEndB= 153784 NGot= 402653184 MDV= 157066311 LenX= 157066311 LenY= 157021770 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= 22155 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250139793. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 9.66D-15 1.00D-09 XBig12= 3.09D+02 5.65D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 9.66D-15 1.00D-09 XBig12= 2.02D+02 2.62D+00. 99 vectors produced by pass 2 Test12= 9.66D-15 1.00D-09 XBig12= 6.60D-01 1.28D-01. 99 vectors produced by pass 3 Test12= 9.66D-15 1.00D-09 XBig12= 4.21D-04 2.18D-03. 67 vectors produced by pass 4 Test12= 9.66D-15 1.00D-09 XBig12= 3.77D-08 1.95D-05. 9 vectors produced by pass 5 Test12= 9.66D-15 1.00D-09 XBig12= 5.97D-12 2.08D-07. 3 vectors produced by pass 6 Test12= 9.66D-15 1.00D-09 XBig12= 1.18D-15 3.03D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 475 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 186.872 12.034 178.195 -14.998 12.534 143.635 281.633 23.549 338.748 -39.024 53.766 338.296 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1983.300S 2017-11-19T19:40:18.000+01:00 -88.31451 -18.77148 -18.76793 -18.73794 -14.04490 -14.03504 -10.04050 -9.96258 -9.93800 -9.93764 -9.93278 -9.92859 -9.92758 -9.92498 -9.90310 -9.90208 -9.89183 -7.90452 -5.92413 -5.92340 -5.92148 -0.98871 -0.96294 -0.88764 -0.86030 -0.82586 -0.80694 -0.72821 -0.71389 -0.70742 -0.65245 -0.63807 -0.62236 -0.57090 -0.55923 -0.54252 -0.53762 -0.52677 -0.49021 -0.46783 -0.44196 -0.43732 -0.42882 -0.41757 -0.40519 -0.40208 -0.39238 -0.38761 -0.38487 -0.36809 -0.36233 -0.35283 -0.34340 -0.33761 -0.33492 -0.33172 -0.32167 -0.31239 -0.29672 -0.26981 -0.25634 -0.25435 -0.24882 -0.24159 -0.23858 -0.23468 -0.22281 -0.21945 -0.09507 -0.07684 -0.05634 -0.02681 -0.01311 0.00424 0.02548 0.03720 0.07847 0.08287 0.08375 0.09373 0.09587 0.10594 0.11626 0.12369 0.12566 0.13640 0.14726 0.15442 0.15761 0.16144 0.16622 0.17062 0.17285 0.17688 0.19549 0.20371 0.21052 0.21673 0.22470 0.23721 0.23979 0.25401 0.25604 0.26449 0.26759 0.26983 0.27967 0.28971 0.30984 0.31037 0.31602 0.32402 0.34021 0.34303 0.34541 0.35056 0.35368 0.35497 0.36441 0.38176 0.38213 0.39603 0.40144 0.40444 0.41008 0.41481 0.41764 0.44995 0.45620 0.46721 0.47748 0.48783 0.50496 0.51604 0.52261 0.53216 0.56672 0.58712 0.60064 0.60495 0.61033 0.63276 0.64347 0.65409 0.67144 0.68272 0.69842 0.71976 0.74525 0.75709 0.76825 0.78086 0.79496 0.80314 0.83729 0.85307 0.86880 0.87632 0.89255 0.90639 0.92414 0.93264 0.94754 0.96670 0.97624 0.98709 1.01759 1.03102 1.03765 1.04634 1.06433 1.06674 1.07790 1.08878 1.09505 1.11584 1.14137 1.15380 1.17979 1.23492 1.25905 1.26684 1.32106 1.33912 1.41623 1.44268 1.46696 1.57897 1.69583 5.05308 5.08244 5.13279 7.38231 22.27270 22.34743 22.49718 22.52617 22.53737 22.59524 22.61484 22.64338 22.64464 22.67592 22.76565 31.44004 31.48793 41.42536 41.44994 41.55079 191.62298 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 33 S O 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 0.996229 -0.485213 -0.549102 -0.302351 -0.678699 -0.383970 -0.027975 -0.338525 -0.336889 -0.309504 0.446309 -0.286219 0.399050 -0.406501 -0.194150 -0.675406 -0.799335 0.211703 0.252473 0.222528 0.186327 0.303876 0.336680 0.293097 0.289986 0.238624 0.239644 0.218323 0.222369 0.207608 0.242242 0.222655 0.244119 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 S O O O N N C C C C C C C C C C C 0.996229 -0.485213 -0.549102 -0.302351 -0.342019 -0.093984 -0.027975 0.125651 0.071966 -0.005628 0.446309 0.006878 0.399050 -0.167877 0.045495 -0.027107 -0.090319 0.00000 -1.11492167e+00 1.40805045e+00 -1.44761749e+00 1.86871908e+02 1.20335855e+01 1.78194548e+02 -1.49979573e+01 1.25335153e+01 1.43634836e+02 -11.8182 -4.4934 -3.6064 -0.0022 -0.0006 0.0008 14.8937 21.7450 41.0428 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 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|A|A|A 14.4915 21.5867 40.9952 41.5336 50.9554 67.5841 85.2412 111.9020 124.0164 129.5058 202.5513 208.4245 218.8457 219.3246 239.1489 247.1897 264.9078 294.8860 310.9333 317.3385 378.9500 397.4240 427.7819 435.5646 491.5793 511.9686 516.5349 543.0885 649.6509 659.8463 681.7819 702.7667 715.9962 752.0926 793.4494 799.3326 829.9296 864.1524 878.3232 888.6873 929.1888 951.3848 961.7626 977.8983 990.7887 992.8117 1042.9269 1051.7067 1063.7613 1093.3855 1094.7513 1110.7086 1145.6116 1175.1082 1180.5737 1220.7208 1245.3570 1297.8448 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