Gaussian 09 GINC-KIMIK2024 CBGUSER 000132118 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 254.19769999999983 0 1 AuxInfo=1/0/N:12,18,16,17,14,15,8,11,9,10,13,7,6,2,3,4,5,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.1,15.1,17.1/rA:31SO1O1OO1NCCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s1;s6;s2s7s8;s3s7;s10;s8;s4s5s7;s11;s11;s14;s15;s16s17;s8;s12;s12;s12;s6;s6;s1;s14;s15;s16;s17;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8406.inp" -scrdir="/scratch/" chk=000132118.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000132118 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 10 11 11 12 12 12 14 14 15 15 16 16 17 17 18 7 25 9 10 13 31 13 8 23 24 9 10 13 9 12 19 11 14 15 20 21 22 16 26 17 27 18 28 18 29 30 1.8689 1.3414 1.2345 1.2309 1.3608 0.981 1.2249 1.4609 1.0195 1.0194 1.5507 1.544 1.5387 1.5319 1.5238 1.0932 1.4955 1.3747 1.3746 1.0955 1.0947 1.0963 1.3949 1.083 1.3949 1.0855 1.3947 1.0862 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 13 8 8 23 1 1 1 9 9 10 6 6 6 9 9 12 2 2 7 3 3 7 10 10 14 8 8 8 20 20 21 4 4 5 11 11 16 11 11 17 14 14 18 15 15 18 16 16 17 1 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 25 31 23 24 24 9 10 13 10 13 13 9 12 19 12 19 19 7 8 8 7 11 11 14 15 15 20 21 22 21 22 22 5 7 7 16 26 26 17 27 27 18 28 28 18 29 29 17 30 30 96.5506 111.8107 109.5689 109.6477 106.1373 104.6531 109.0695 102.7266 112.5178 114.6276 112.3241 106.8649 109.8033 109.2167 110.8302 111.1723 108.9218 121.6312 119.8236 118.5223 122.5252 117.4723 119.9883 118.5155 118.4985 122.9859 111.0574 110.9677 111.6822 107.9652 107.9715 107.0138 121.5688 113.3283 125.0829 118.5059 123.5992 117.8648 118.5039 122.2796 119.2153 119.9978 120.0194 119.9813 119.9993 120.0107 119.9899 120.0071 119.9975 119.9953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 25 31 31 23 23 23 24 24 24 1 1 10 10 13 13 1 1 9 9 13 13 1 1 9 9 10 10 6 6 12 12 19 19 6 6 6 9 9 9 19 19 19 3 3 7 7 10 10 15 15 10 10 14 14 11 11 26 26 11 11 27 27 14 14 28 28 15 15 29 29 1 1 1 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 7 7 7 13 13 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 9 10 13 5 7 9 12 19 9 12 19 2 8 2 8 2 8 3 11 3 11 3 11 4 5 4 5 4 5 2 7 2 7 2 7 20 21 22 20 21 22 20 21 22 14 15 14 15 16 26 16 26 17 27 17 27 18 28 18 28 18 29 18 29 17 30 17 30 16 30 16 30 -60.8939 59.7177 179.0646 -0.4448 -178.898 -65.1878 174.5406 55.1664 178.7003 58.4287 -60.9455 116.5442 -61.7102 -1.748 179.9976 -131.7184 50.0272 -27.0685 154.3411 88.5932 -89.9972 -140.2672 41.1424 -58.6669 122.9436 -171.548 10.0625 58.3864 -120.0031 -59.1709 119.1159 60.4406 -121.2726 -178.2652 0.0216 -63.0835 176.8177 57.5052 179.0821 58.9833 -60.3292 56.4711 -63.6276 177.0599 -148.6629 31.3562 29.9975 -149.9834 -179.9801 2.0589 -0.0001 -177.9612 179.9902 0.3847 0.0102 -179.5953 -0.0048 -179.5561 178.0741 -1.4771 -0.0153 -179.9392 179.6026 -0.3214 -0.0004 -179.9096 179.551 -0.3582 0.0106 179.9198 179.9346 -0.1562 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 163 186 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 31 31 31 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= 48621 LenC2= 8718 LenP2D= 28306. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 8.87D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00238 0.00337 0.00426 0.00462 0.00509 0.00967 0.01236 0.01883 0.01899 0.02143 0.02156 0.02157 0.02160 0.02173 0.02206 0.02272 0.02281 0.02367 0.03064 0.03344 0.03433 0.04657 0.04929 0.05128 0.05333 0.05605 0.05898 0.06374 0.07816 0.09696 0.13522 0.15175 0.15721 0.15797 0.15975 0.15996 0.16001 0.16005 0.16030 0.16111 0.16154 0.16364 0.16817 0.17466 0.18951 0.19775 0.21924 0.21999 0.22201 0.23216 0.24009 0.24297 0.25109 0.25573 0.25761 0.26489 0.27203 0.27869 0.28978 0.29597 0.30079 0.31225 0.32259 0.34099 0.34218 0.34462 0.34802 0.35261 0.35266 0.35282 0.35320 0.35648 0.39423 0.42594 0.42886 0.44423 0.45249 0.46226 0.46490 0.46660 0.48776 0.50404 0.51167 0.52064 0.87430 0.88821 0.92411 RFO step: Lambda=-1.38104990D-07. 1 2 3 0.00176991 0.00000126 0.00000000 0.00000205 0.00000197 0.00000197 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 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 3.63886 2.67748 2.38033 2.39373 2.63011 1.88105 2.36380 2.78871 1.94153 1.94197 2.95064 2.96492 2.88458 2.93981 2.91631 2.08298 2.80874 2.68733 2.68930 2.08431 2.08464 2.08914 2.66261 2.06744 2.65847 2.06808 2.67342 2.06897 2.67607 2.06929 2.07047 1.52841 1.91818 1.97197 1.96305 1.94715 1.80379 1.89828 1.86142 1.94262 2.00116 1.94657 1.92465 1.92306 1.89255 1.90592 1.91305 1.90446 2.08639 2.10737 2.08426 2.08300 2.11650 2.08364 2.15205 2.05012 2.08101 1.89582 1.93479 1.92778 1.90220 1.89928 1.90348 2.14233 1.92897 2.21189 2.09688 2.11493 2.07111 2.10284 2.06565 2.11469 2.09862 2.08955 2.09497 2.09344 2.09374 2.09601 2.09357 2.09408 2.09553 -1.98926 0.07647 2.17799 -0.03675 3.10533 -1.14730 3.03067 0.94740 1.07643 -1.02878 -3.11206 1.95398 -1.07943 -0.08065 -3.11405 -2.31060 0.93918 -0.11054 3.04109 1.86546 -1.26609 -2.15861 0.99302 -1.35739 1.78472 2.94078 -0.20030 0.71284 -2.42825 -0.98286 2.04921 1.13259 -2.11852 -3.06515 -0.03307 -0.95202 -3.04156 1.12974 -3.06843 1.12521 -0.98668 1.12400 -0.96554 -3.07744 -3.02549 0.11520 0.10586 -3.03663 -3.13653 0.03001 0.00597 -3.11068 3.13670 -0.00450 -0.00574 3.13624 -0.00181 -3.13409 3.11546 -0.01682 0.00133 -3.14090 -3.14066 0.00030 -0.00267 -3.13972 3.12959 -0.00746 0.00290 3.13995 -3.13805 -0.00101 0.00005 -0.00004 0.00001 0.00002 0.00005 0.00000 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0.00000 -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 0.00007 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00013 0.00003 0.00003 -0.00015 -0.00010 0.00006 0.00000 0.00001 -0.00003 -0.00008 0.00000 0.00000 0.00003 -0.00004 0.00000 -0.00003 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00009 -0.00001 -0.00007 0.00002 -0.00014 -0.00022 0.00009 -0.00002 -0.00010 0.00010 0.00013 0.00005 -0.00008 0.00008 -0.00009 0.00012 -0.00008 -0.00006 0.00011 -0.00009 0.00000 0.00005 -0.00006 -0.00008 0.00008 0.00000 -0.00002 -0.00003 -0.00005 -0.00002 0.00004 0.00008 0.00004 -0.00007 0.00003 0.00001 -0.00003 0.00002 -0.00001 -0.00003 0.00004 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00031 0.00013 0.00031 -0.00013 -0.00004 0.00003 0.00016 0.00025 -0.00016 -0.00002 0.00007 -0.00041 0.00006 -0.00035 0.00012 -0.00052 -0.00005 0.00013 0.00023 -0.00014 -0.00004 0.00002 0.00013 -0.00034 -0.00025 -0.00010 -0.00002 -0.00017 -0.00008 0.00045 -0.00004 0.00032 -0.00017 0.00024 -0.00025 0.00020 0.00025 0.00021 0.00025 0.00030 0.00025 0.00021 0.00026 0.00021 -0.00014 -0.00021 -0.00024 -0.00032 -0.00004 -0.00019 0.00004 -0.00011 0.00007 0.00006 0.00000 -0.00001 -0.00004 -0.00005 0.00010 0.00009 -0.00003 -0.00003 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00002 0.00002 0.00002 0.00003 0.00003 0.00039 -0.00009 -0.00001 0.00004 0.00010 0.00000 -0.00004 0.00013 0.00001 0.00000 0.00002 -0.00013 -0.00003 0.00004 0.00010 -0.00002 0.00006 0.00002 -0.00003 0.00000 0.00002 -0.00004 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00033 0.00001 0.00006 0.00000 0.00023 0.00003 0.00009 -0.00054 0.00001 0.00010 0.00026 0.00002 -0.00002 0.00018 -0.00012 0.00002 -0.00008 -0.00010 -0.00004 0.00014 0.00016 -0.00009 -0.00007 0.00002 0.00002 -0.00005 0.00004 0.00000 -0.00003 -0.00007 0.00002 0.00004 0.00000 -0.00005 0.00005 0.00005 0.00000 -0.00005 0.00002 -0.00003 0.00001 -0.00002 0.00004 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00015 -0.00008 -0.00003 -0.00031 -0.00030 0.00115 0.00131 0.00130 0.00151 0.00167 0.00166 -0.00072 -0.00072 -0.00085 -0.00085 -0.00130 -0.00130 0.00034 0.00066 0.00044 0.00075 0.00080 0.00111 -0.00032 -0.00032 -0.00007 -0.00006 -0.00040 -0.00039 0.00175 0.00174 0.00165 0.00165 0.00150 0.00149 -0.00017 -0.00011 -0.00014 -0.00011 -0.00004 -0.00008 -0.00001 0.00006 0.00002 -0.00115 -0.00106 -0.00147 -0.00138 0.00003 -0.00011 -0.00005 -0.00020 -0.00003 -0.00001 0.00006 0.00007 0.00001 -0.00001 0.00015 0.00013 -0.00001 -0.00003 -0.00003 -0.00004 0.00004 0.00001 0.00006 0.00003 -0.00003 -0.00001 -0.00002 0.00001 0.00046 -0.00008 -0.00001 0.00004 0.00010 -0.00001 -0.00007 0.00026 0.00004 0.00003 -0.00014 -0.00023 0.00004 0.00004 0.00011 -0.00005 -0.00003 0.00002 -0.00003 0.00003 -0.00002 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0.00025 0.00023 -0.00004 -0.00006 -0.00005 -0.00007 0.00005 0.00002 0.00008 0.00005 -0.00001 0.00002 0.00001 0.00004 3.63932 2.67740 2.38032 2.39377 2.63021 1.88104 2.36372 2.78898 1.94156 1.94201 2.95050 2.96469 2.88461 2.93985 2.91643 2.08293 2.80872 2.68734 2.68927 2.08434 2.08461 2.08909 2.66256 2.06748 2.65846 2.06807 2.67343 2.06896 2.67605 2.06928 2.07046 1.52798 1.91818 1.97197 1.96308 1.94725 1.80359 1.89846 1.86086 1.94253 2.00136 1.94696 1.92472 1.92296 1.89281 1.90571 1.91319 1.90430 2.08623 2.10743 2.08432 2.08316 2.11647 2.08351 2.15200 2.05022 2.08096 1.89584 1.93476 1.92770 1.90210 1.89934 1.90360 2.14237 1.92885 2.21197 2.09694 2.11491 2.07108 2.10285 2.06559 2.11474 2.09858 2.08959 2.09497 2.09344 2.09374 2.09600 2.09357 2.09407 2.09554 -1.98910 0.07652 2.17828 -0.03718 3.10498 -1.14612 3.03214 0.94896 1.07778 -1.02715 -3.11033 1.95285 -1.08008 -0.08184 -3.11478 -2.31242 0.93782 -0.11007 3.04198 1.86576 -1.26538 -2.15779 0.99426 -1.35804 1.78415 2.94061 -0.20038 0.71227 -2.42872 -0.98067 2.05092 1.13456 -2.11704 -3.06341 -0.03183 -0.95199 -3.04141 1.12980 -3.06830 1.12547 -0.98651 1.12419 -0.96523 -3.07721 -3.02678 0.11393 0.10415 -3.03833 -3.13654 0.02971 0.00595 -3.11099 3.13675 -0.00445 -0.00569 3.13630 -0.00184 -3.13415 3.11571 -0.01659 0.00129 -3.14096 -3.14071 0.00023 -0.00262 -3.13969 3.12966 -0.00741 0.00289 3.13996 -3.13804 -0.00097 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000129 0.000020 0.006161 0.001770 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.566935e-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 1 1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 10 11 11 12 12 12 14 14 15 15 16 16 17 17 18 7 25 9 10 13 31 13 8 23 24 9 10 13 9 12 19 11 14 15 20 21 22 16 26 17 27 18 28 18 29 30 1.9256 1.4169 1.2596 1.2667 1.3918 0.9954 1.2509 1.4757 1.0274 1.0276 1.5614 1.569 1.5265 1.5557 1.5432 1.1023 1.4863 1.4221 1.4231 1.103 1.1031 1.1055 1.409 1.094 1.4068 1.0944 1.4147 1.0949 1.4161 1.095 1.0956 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 7 13 8 8 23 1 1 1 9 9 10 6 6 6 9 9 12 2 2 7 3 3 7 10 10 14 8 8 8 20 20 21 4 4 5 11 11 16 11 11 17 14 14 18 15 15 18 16 16 17 1 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 25 31 23 24 24 9 10 13 10 13 13 9 12 19 12 19 19 7 8 8 7 11 11 14 15 15 20 21 22 21 22 22 5 7 7 16 26 26 17 27 27 18 28 28 18 29 29 17 30 30 87.5712 109.9038 112.9857 112.4745 111.5632 103.3494 108.7633 106.6516 111.3038 114.6581 111.5303 110.2741 110.1831 108.4349 109.2014 109.6099 109.1174 119.5413 120.7433 119.4196 119.3471 121.2666 119.3837 123.3036 117.4635 119.2329 108.6222 110.8553 110.4535 108.9878 108.8206 109.0612 122.7463 110.5217 126.732 120.1423 121.1767 118.666 120.484 118.3529 121.1631 120.2422 119.7226 120.0331 119.945 119.9626 120.0924 119.9525 119.982 120.0651 -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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 25 25 31 31 23 23 23 24 24 24 1 1 10 10 13 13 1 1 9 9 13 13 1 1 9 9 10 10 6 6 12 12 19 19 6 6 6 9 9 9 19 19 19 3 3 7 7 10 10 15 15 10 10 14 14 11 11 26 26 11 11 27 27 14 14 28 28 15 15 29 1 1 1 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 7 7 7 13 13 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 9 10 13 5 7 9 12 19 9 12 19 2 8 2 8 2 8 3 11 3 11 3 11 4 5 4 5 4 5 2 7 2 7 2 7 20 21 22 20 21 22 20 21 22 14 15 14 15 16 26 16 26 17 27 17 27 18 28 18 28 18 29 18 29 17 30 17 30 16 30 16 -113.9764 4.3813 124.7899 -2.1055 177.9223 -65.7356 173.6447 54.282 61.6747 -58.945 -178.3077 111.9549 -61.8466 -4.6206 -178.4221 -132.3874 53.8111 -6.3335 174.2417 106.883 -72.5418 -123.6793 56.8959 -77.7725 102.2567 168.4944 -11.4765 40.8425 -139.1284 -56.314 117.4112 64.8925 -121.3823 -175.6202 -1.895 -54.5465 -174.2683 64.7291 -175.8083 64.4699 -56.5326 64.4002 -55.3216 -176.3242 -173.3481 6.6008 6.0653 -173.9858 -179.71 1.7192 0.342 -178.2287 179.7199 -0.2579 -0.3291 179.6931 -0.1035 -179.57 178.5028 -0.9637 0.0762 -179.9602 -179.9466 0.0169 -0.1528 -179.8924 179.312 -0.4276 0.1664 179.9058 -179.7971 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 254.19769999999983 AuxInfo=1/0/N:12,18,16,17,14,15,8,11,9,10,13,7,6,2,3,4,5,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.1,15.1,17.1/rA:31SO1O1OO1NCCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s1;s6;s2s7s8;s3s7;s10;s8;s4s5s7;s11;s11;s14;s15;s16s17;s8;s12;s12;s12;s6;s6;s1;s14;s15;s16;s17;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.634083 0.000000 2.977405 3.334863 0.000000 2.951672 4.771723 3.831775 0.000000 3.655425 3.910053 4.684186 2.257741 0.000000 3.614374 2.858344 5.206911 5.523252 4.477529 0.000000 1.868942 2.436497 2.437836 2.424398 2.456594 3.596394 0.000000 3.219318 2.398264 4.714156 4.384432 3.057754 1.460887 2.649525 0.000000 2.713645 1.234483 3.300714 3.801570 2.924986 2.404044 1.550695 1.531899 0.000000 2.786148 2.814815 1.230928 2.971150 3.532924 4.789442 1.544042 3.992825 2.573450 0.000000 4.164709 3.515430 2.334533 3.350425 3.719868 5.859713 2.632255 4.863368 3.472026 1.495475 0.000000 4.656974 2.982314 5.791729 5.206630 3.319277 2.442236 3.717414 1.523797 2.515716 4.915995 5.423386 0.000000 2.669780 3.616623 3.627883 1.360760 1.224935 4.400980 1.538736 3.145704 2.600199 2.560606 3.032866 3.876678 0.000000 4.806820 3.421378 3.507380 3.705967 3.278440 5.781159 2.999404 4.620388 3.421353 2.467633 1.374718 4.791842 3.062961 0.000000 5.072729 4.758730 2.791575 4.069364 4.884344 7.141011 3.819707 6.201908 4.786771 2.467328 1.374615 6.797812 4.131954 2.416000 0.000000 6.156717 4.659127 4.672738 4.672344 4.227840 7.065244 4.370121 5.865430 4.757786 3.746690 2.380361 5.806875 4.207986 1.394944 2.789790 0.000000 6.366452 5.713607 4.162319 4.965563 5.566244 8.215104 4.969006 7.177566 5.817446 3.746404 2.380200 7.547619 5.039676 2.789671 1.394889 2.415896 0.000000 6.827603 5.672327 4.934059 5.224057 5.290592 8.182160 5.190720 7.034588 5.805428 4.243782 2.748308 7.121770 5.070883 2.415836 2.416004 1.394654 1.394882 0.000000 2.911522 3.289919 4.968540 3.862162 2.666375 2.092952 2.689156 1.093157 2.179760 4.206669 5.114019 2.144127 2.775389 4.944399 6.404781 6.180501 7.400790 7.304674 0.000000 5.281841 4.002563 6.761751 5.872891 3.945312 2.735236 4.600523 2.172913 3.476249 5.905960 6.459484 1.095467 4.611493 5.819071 7.831757 6.790487 8.578097 8.122119 2.471451 0.000000 4.876825 3.289211 5.804224 4.775451 2.659086 3.398578 3.653704 2.171228 2.763972 4.770975 5.015189 1.094723 3.463398 4.198199 6.365423 5.071317 6.972131 6.419412 2.515586 1.771511 0.000000 5.254780 2.772556 5.950592 5.960061 4.131817 2.701350 4.197480 2.181353 2.786105 5.159799 5.583409 1.096324 4.602626 4.896195 6.936345 5.838092 7.630287 7.155769 3.070013 1.772876 1.761446 0.000000 3.021101 3.176996 4.867964 5.366569 4.738693 1.019466 3.490084 2.042345 2.634010 4.634792 5.885684 3.331051 4.421494 6.037750 7.079380 7.388760 8.261668 8.395900 2.351681 3.639791 4.181159 3.662132 0.000000 4.329184 3.805913 6.186059 6.135836 4.948328 1.019384 4.440549 2.043229 3.307386 5.730227 6.769363 2.630165 5.032368 6.605715 8.071716 7.849572 9.117611 9.019984 2.388547 2.491304 3.650038 2.971156 1.629767 0.000000 1.341379 3.330832 2.625779 4.094547 4.646921 3.497684 2.421617 3.522979 2.812507 2.885658 4.379012 4.989399 3.688167 5.133671 5.220883 6.506650 6.575601 7.125751 3.580329 5.676267 5.389054 5.344995 2.774126 4.332961 0.000000 4.578482 2.799684 3.844835 3.748986 2.702816 4.962915 2.710945 3.746455 2.733315 2.719634 2.170366 3.747349 2.762923 1.082996 3.410808 2.128598 3.871787 3.382120 4.143041 4.769938 3.138023 3.855857 5.350469 5.723839 4.938315 0.000000 5.033203 5.230971 2.572583 4.331456 5.519811 7.472228 4.140675 6.664932 5.231393 2.697198 2.159098 7.446321 4.594334 3.404919 1.085518 3.875220 2.145270 3.394340 6.818238 8.465222 7.114917 7.613120 7.266232 8.424495 5.074340 4.320572 0.000000 6.846549 5.053054 5.612912 5.304469 4.448680 7.328384 5.007529 6.086014 5.170827 4.620020 3.368565 5.750765 4.711215 2.154462 3.875953 1.086181 3.400066 2.153796 6.429023 6.663600 4.917066 5.728885 7.781131 8.028100 7.240195 2.444712 4.961382 0.000000 7.178127 6.709062 4.846971 5.754456 6.562493 9.217564 5.916998 8.214237 6.831743 4.619537 3.368296 8.626454 5.986675 3.875782 2.154263 3.400033 1.086111 2.154035 8.413453 9.657020 8.054984 8.704449 9.211339 10.135065 7.350110 4.957828 2.467969 4.296809 0.000000 7.896333 6.645858 5.997902 6.149209 6.144510 9.165100 6.246595 7.991258 6.813381 5.329889 3.834414 7.956456 6.034177 3.400094 3.400218 2.153908 2.154090 1.086107 8.263067 8.928410 7.191752 7.955085 9.424577 9.978381 8.211525 4.273468 4.289141 2.480457 2.480750 0.000000 3.820343 5.538244 4.773030 0.980972 2.370254 6.165969 3.293828 4.944664 4.541552 3.865956 4.009299 5.584558 1.950869 4.160579 4.644127 4.921686 5.336790 5.459594 4.319392 6.153069 5.023239 6.407283 6.080157 6.680603 5.025445 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5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74105 1.22734 0.97768 1.00791 1.08011 0.88897 1.80559 1.79540 1.79564 0.21012 0.21226 0.21048 0.78931 0.65131 0.67843 0.78280 0.54505 0.51374 1.13253 0.85908 0.98150 0.85748 1.25951 1.05076 1.06270 0.37547 0.32615 0.20854 1.13251 0.85912 0.97848 0.85876 1.30650 1.06019 1.01311 0.41142 0.25539 0.27707 1.13228 0.85942 0.95158 0.87351 1.21678 1.20951 1.04970 0.44181 0.39905 0.23365 1.13248 0.85916 0.97379 0.85267 1.06316 1.08211 1.25159 0.36136 0.24158 0.38404 1.15943 0.83090 0.84687 0.81509 0.92221 0.98608 1.14771 0.17138 0.19597 0.46003 1.17439 0.81363 0.69822 0.90382 0.87366 0.84434 0.87069 0.14515 0.14440 0.17924 1.17430 0.81408 0.73313 0.57758 0.82062 0.90430 0.89558 0.06548 0.10238 0.09034 1.17467 0.81367 0.79212 0.36117 0.88251 0.72818 0.83461 0.06807 0.08076 0.04128 1.17458 0.81362 0.79302 0.30361 0.90242 0.80843 0.76207 -0.00374 0.12301 0.09081 1.17428 0.81381 0.75836 0.39482 0.91644 0.92667 0.81126 -0.13043 -0.22906 0.20405 1.17420 0.81426 0.72704 0.68842 0.93185 0.84988 0.95045 0.24019 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-802.3616 -906.0004 -389.3667 -69.2634 -32.5035 -1.9637 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 0 254.19769999999983 AuxInfo=1/0/N:12,18,16,17,14,15,8,11,9,10,13,7,6,2,3,4,5,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.1,15.1,17.1/rA:31SO1O1OO1NCCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s1;s6;s2s7s8;s3s7;s10;s8;s4s5s7;s11;s11;s14;s15;s16s17;s8;s12;s12;s12;s6;s6;s1;s14;s15;s16;s17;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.626011 0.000000 2.903986 3.516542 0.000000 3.266345 4.685355 3.487495 0.000000 3.630697 4.046027 4.732118 2.320600 0.000000 3.651590 2.962279 5.413678 5.754912 4.455915 0.000000 1.925603 2.442148 2.452402 2.399310 2.485686 3.678469 0.000000 3.259524 2.451572 4.845731 4.560806 3.046954 1.475724 2.691554 0.000000 2.744879 1.259617 3.445239 3.800539 2.965095 2.487753 1.561412 1.555681 0.000000 2.848368 2.778578 1.266708 2.767619 3.670484 4.879676 1.568966 4.039484 2.584521 0.000000 4.267672 3.196860 2.401680 3.253375 4.024054 5.763871 2.638035 4.762243 3.297617 1.486324 0.000000 4.714424 3.047245 5.941369 5.308755 3.359035 2.476062 3.748096 1.543247 2.526055 4.945888 5.267655 0.000000 2.778947 3.622656 3.540707 1.391793 1.250867 4.490565 1.526453 3.211954 2.599385 2.559214 3.139340 3.921775 0.000000 4.933996 3.257352 3.700617 3.526789 3.591255 5.734994 3.045207 4.548332 3.317531 2.559797 1.422071 4.637300 3.128733 0.000000 5.308370 4.322179 2.809095 4.233996 5.366588 7.025694 3.921685 6.126513 4.615987 2.487049 1.423116 6.636714 4.429058 2.454426 0.000000 6.335859 4.399984 4.853703 4.631617 4.696667 6.961874 4.452905 5.776607 4.628455 3.838248 2.453538 5.608171 4.394890 1.408993 2.824698 0.000000 6.630758 5.236755 4.215052 5.190298 6.159976 8.056574 5.092042 7.084566 5.631314 3.791022 2.456749 7.346030 5.397591 2.831422 1.406802 2.450983 0.000000 7.070624 5.271576 5.062851 5.358579 5.880834 8.031621 5.308393 6.938269 5.638843 4.320601 2.835627 6.905501 5.385030 2.448382 2.444045 1.414714 1.416116 0.000000 2.955564 3.330802 5.023787 4.124625 2.546134 2.102743 2.712023 1.102266 2.187725 4.247213 5.087122 2.170443 2.840337 4.916087 6.474254 6.186254 7.482644 7.361975 0.000000 5.341130 4.035993 6.898228 6.100423 4.011654 2.667146 4.650363 2.164542 3.479645 5.951974 6.348406 1.102970 4.722244 5.711474 7.727655 6.650035 8.442797 7.972209 2.515559 0.000000 4.939089 3.433079 5.975893 4.817178 2.714547 3.435306 3.701414 2.193329 2.811845 4.849634 4.968429 1.103142 3.491060 4.135140 6.347568 5.004435 6.943373 6.371465 2.490327 1.795893 0.000000 5.265578 2.772039 6.072891 5.928197 4.167576 2.777386 4.163727 2.190018 2.740884 5.100741 5.257605 1.105524 4.573087 4.588470 6.530185 5.422668 7.139257 6.660891 3.091512 1.795960 1.798795 0.000000 3.106627 3.310925 5.114630 5.705138 4.746960 1.027413 3.644272 2.101780 2.779703 4.798579 5.892394 3.394271 4.580986 6.094178 7.086519 7.400916 8.235621 8.375933 2.405434 3.602949 4.251925 3.747354 0.000000 4.308007 2.755742 5.610726 6.368236 5.116545 1.027649 4.134138 2.096014 2.740975 5.102910 5.852856 2.710281 5.100841 5.803794 7.032242 6.936632 7.991116 7.952038 2.982621 2.972077 3.745932 2.584285 1.699331 0.000000 1.416861 3.810608 1.836779 3.562450 4.533753 4.593994 2.341836 4.274891 3.318907 2.373855 3.848274 5.669170 3.436374 4.868305 4.573484 6.197849 5.969075 6.665141 4.204190 6.428990 5.872243 6.024070 4.025249 5.023579 0.000000 4.616280 2.897297 4.074185 3.373220 2.767985 4.986143 2.698171 3.692808 2.712081 2.821388 2.197733 3.636328 2.605361 1.094042 3.455857 2.158960 3.925009 3.429864 4.036213 4.684085 3.057233 3.699378 5.448549 5.128724 4.862460 0.000000 5.249982 4.745004 2.446051 4.548410 5.956276 7.324598 4.212486 6.568090 5.032466 2.652273 2.168449 7.275236 4.881033 3.437047 1.094379 3.918854 2.184066 3.444306 6.877330 8.346976 7.087623 7.197355 7.237682 7.343778 4.267128 4.351984 0.000000 7.006348 4.886539 5.824522 5.212132 4.876213 7.237480 5.084805 6.002802 5.073911 4.726672 3.444125 5.553608 4.850404 2.171092 3.919515 1.094851 3.443424 2.179579 6.415267 6.518420 4.839695 5.341067 7.797628 7.199933 7.035404 2.476704 5.013652 0.000000 7.474385 6.182274 4.862976 6.071419 7.207017 9.032601 6.056090 8.117914 6.634669 4.658440 3.448185 8.415011 6.397283 3.926442 2.171843 3.443786 1.095022 2.181620 8.520609 9.514544 8.033626 8.174862 9.164765 8.934185 6.674875 5.019974 2.520038 4.349090 0.000000 8.159533 6.234959 6.133486 6.326675 6.781389 8.993568 6.378131 7.891021 6.646593 5.416132 3.931270 7.724982 6.379414 3.439720 3.436730 2.179686 2.181842 1.095645 8.332653 8.764862 7.143516 7.423921 9.388331 8.872440 7.757359 4.329137 4.352729 2.510221 2.514056 0.000000 4.077224 5.487835 4.465481 0.995409 2.410366 6.382709 3.275329 5.114786 4.549855 3.723492 4.013707 5.696315 1.967543 4.053534 4.939949 4.986822 5.730366 5.751156 4.559810 6.402412 5.065198 6.396754 6.390052 7.050128 4.495510 3.828469 5.324422 5.423440 6.595400 6.628574 0.000000 0.5814201 0.2862171 0.2575099 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= 209 209 209 209 210 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 48621 LenC2= 8709 LenP2D= 28238. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 9.56D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 207 208 208 208 208 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1217.19035956188 -1216.46593611151 0.724423450370 -1217.13571278460 -0.669776673094 -1217.58120973865 -0.445496954044 -1217.61261505643 -0.031405317781 -1217.63024608649 -0.017631030056 -1217.63140253634 -0.001156449856 -1217.63162374798 -0.000221211634 -1217.63173568864 -0.000111940665 -1217.63174357344 -0.000007884797 -1217.63174522245 -0.000001649009 -1217.63168632467 0.000058897778 -1217.63168661451 -0.000000289838 -1217.63168658474 0.000000029771 -1217.63168682755 -0.000000242813 -1217.63168684332 -0.000000015772 -1217.63168684472 -0.000000001402 -1217.63168684483 -0.000000000110 -1217.63168684487 -0.000000000032 -1217.63168684487 -0.000000000003 -1217.63168684 20 1.213867446571e+03 -5.864551693149e+03 1.931818174490e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 939524096 MDV= 674739014 LenX= 674739014 LenY= 674692777 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.90468628e-01 9.01490415e-02 -1.71676624e+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 16 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.013407838 -0.015777462 -0.019751961 0.013675276 0.003486882 0.022687242 -0.011718901 -0.034303503 0.021546214 0.008415559 -0.025982764 0.007747645 -0.011815180 0.037236300 -0.013572887 -0.012407421 -0.004999048 0.008569525 0.002331929 -0.004943351 -0.008861471 -0.000448720 -0.000250245 -0.004372660 -0.004389017 0.007862055 -0.021070635 0.021786607 0.021352416 -0.005924378 -0.049489666 -0.019453753 -0.002474980 0.006849279 0.009723093 0.001101957 0.002044345 -0.004663715 0.019612998 0.003144381 0.031792024 -0.008456537 0.029674959 -0.012211943 0.002984877 -0.001568650 0.014087138 -0.001765783 0.010556130 -0.008061089 0.001905153 0.010144966 0.008371471 -0.002377307 0.007358616 -0.003264597 -0.013296043 -0.006058103 0.000216405 -0.003045905 0.002954598 0.000684391 -0.005972502 -0.000919608 -0.001561234 0.006386650 0.001377674 -0.011566349 0.005603212 -0.009829970 0.009156913 0.001035328 0.001870411 -0.003842950 0.021518209 -0.007355097 -0.000103224 0.000309958 -0.004508051 -0.005511288 0.001924133 -0.000495013 0.006108667 -0.001053880 0.005763101 -0.002643185 0.000283184 0.005340219 0.003640011 -0.001094617 0.001123185 0.005421933 -0.010124743 0.049489666 0.012846889 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1217.66579959667 -1217.66582003297 -0.000020436300 -1217.66581996655 0.000000066415 -1217.66582011825 -0.000000151699 -1217.66582020102 -0.000000082769 -1217.66582020657 -0.000000005544 -1217.66582020702 -0.000000000457 -1217.66582020705 -0.000000000025 -1217.66582020706 -0.000000000012 -1217.66582020708 -0.000000000024 -1217.66582021 10 1.212718074140e+03 -5.830032737354e+03 1.915347601457e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 939524096 MDV= 674739014 LenX= 674739014 LenY= 674692777 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= 23005 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.099549 -18.834660 -18.794660 -18.794363 -18.774319 -13.979713 -10.069875 -10.027115 -10.008816 -9.990487 -9.944005 -9.942682 -9.935404 -9.934944 -9.930269 -9.929927 -9.929386 -9.884166 -7.701309 -5.724928 -5.719502 -5.710196 -1.044922 -0.990057 -0.972821 -0.964248 -0.811466 -0.804086 -0.772956 -0.716521 -0.700350 -0.673870 -0.656713 -0.611279 -0.603159 -0.575183 -0.560622 -0.525781 -0.498674 -0.493768 -0.463129 -0.460499 -0.444202 -0.442458 -0.427633 -0.425916 -0.412342 -0.402745 -0.400047 -0.396085 -0.389697 -0.380392 -0.369210 -0.360168 -0.348052 -0.342256 -0.339054 -0.330017 -0.325519 -0.317124 -0.314419 -0.309707 -0.298765 -0.264834 -0.254723 -0.250518 -0.246777 -0.234074 -0.221192 -0.182179 -0.122049 -0.102812 -0.081555 -0.059012 -0.031196 -0.010324 0.017835 0.042072 0.068820 0.079243 0.084097 0.101672 0.110178 0.114771 0.121016 0.124616 0.133644 0.137139 0.141989 0.142546 0.151210 0.171154 0.178207 0.185597 0.193717 0.199922 0.210838 0.212485 0.222254 0.235360 0.240836 0.250612 0.257668 0.262742 0.268832 0.270850 0.285511 0.299019 0.302376 0.307396 0.316486 0.332141 0.343377 0.350898 0.353811 0.359115 0.366279 0.378688 0.386436 0.390058 0.397553 0.401319 0.402829 0.410262 0.425472 0.435272 0.445724 0.448452 0.457585 0.461669 0.473218 0.482753 0.488844 0.498345 0.501142 0.522123 0.528722 0.549292 0.574111 0.584575 0.593388 0.597707 0.602066 0.606060 0.621287 0.635523 0.652402 0.663904 0.672157 0.675519 0.691765 0.709264 0.726697 0.748395 0.785793 0.794435 0.804051 0.819069 0.843584 0.867342 0.884626 0.890750 0.907208 0.924611 0.935153 0.947317 0.970342 0.978687 0.983240 0.992636 1.007158 1.020008 1.033469 1.043539 1.069210 1.101512 1.115999 1.127960 1.153162 1.165615 1.190141 1.200712 1.209032 1.287330 1.326337 1.360896 1.421815 1.488955 1.618323 1.662164 1.738283 1.762602 5.124792 5.168541 5.186099 7.413245 22.279667 22.425258 22.469293 22.491143 22.533934 22.576029 22.592732 22.628601 22.652464 22.656996 22.673823 22.756587 31.481569 41.452581 41.506813 41.534556 41.563753 191.647359 121.096001 29.115482 29.116682 29.116524 29.116171 22.048916 15.956767 15.955675 15.955854 15.955547 15.953442 15.958951 15.953803 15.955906 15.955143 15.954221 15.955582 15.956181 18.391571 17.452665 17.458124 17.472767 2.504705 2.599468 2.637346 2.852709 1.794433 1.524795 1.737207 1.665593 1.624684 1.585977 2.097867 1.840839 1.657204 1.478991 1.595364 1.593364 1.259482 1.767152 1.283251 1.461283 1.914978 1.625055 1.720266 1.550139 1.460082 1.411995 1.704014 1.412499 2.049158 1.469639 2.090615 1.695581 1.863673 1.457657 1.318080 1.224883 1.472615 1.660192 1.439576 1.795566 2.238782 2.417033 1.366770 1.212759 2.350924 2.134159 2.052767 1.835888 1.859225 2.277671 2.235960 1.432929 1.734582 1.936931 1.608825 1.965394 1.316694 1.336992 1.754125 1.693186 1.787707 1.257441 1.319515 1.293185 1.595427 1.779494 1.604495 1.286142 1.775900 1.673497 1.616985 1.333223 1.563447 1.329800 1.574401 1.327592 1.849011 1.364628 1.430080 1.444434 1.534453 1.601873 1.339240 1.921390 1.962205 1.469044 1.643535 1.881527 1.668523 1.669127 1.795304 1.722099 1.787707 1.748839 1.869197 1.752474 1.966957 1.680910 1.994605 2.100038 2.046299 2.249378 2.213017 2.496054 1.974233 2.356545 2.900855 2.701428 2.326421 1.991293 2.212652 1.899397 2.015712 2.570066 2.477008 2.215928 2.190591 2.208780 2.479383 2.039123 3.031542 2.614178 2.409418 2.302386 2.340998 2.315038 2.160405 2.264780 2.547016 2.786059 2.530256 2.614177 2.813621 2.562858 2.936880 2.649043 2.643833 2.660186 2.839050 2.916097 2.723933 2.827655 2.962154 2.736798 2.896336 2.981884 2.814778 2.982305 2.964978 2.970016 2.976177 2.903991 3.022802 2.752555 2.629995 2.787498 2.806803 2.956869 2.727351 2.691888 3.130583 2.848894 2.983553 2.859928 3.548152 2.944363 4.989207 5.141418 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0.00455 -0.15221 0.04006 -0.16197 -0.19992 1.02602 0.57426 -1.30172 0.57284 0.54630 -0.33994 -0.39346 0.15367 0.38018 0.77621 -0.64871 -0.00724 -0.17946 -0.23652 -0.00816 0.28343 0.05709 -0.48905 -0.02379 -0.15780 0.21664 0.10549 0.04021 -0.11400 0.10969 0.38674 0.13875 0.00168 -0.18275 0.10344 0.16227 0.27641 -0.00751 0.09500 0.43522 0.05309 0.50087 0.13818 -0.01410 -0.01806 -0.04119 0.00305 -0.02522 0.03033 -0.05717 -0.00739 -0.00118 -0.01627 0.02526 -0.03960 0.02512 -0.01790 -0.01735 0.00153 -0.00966 0.01606 0.00443 -0.01068 0.00656 0.00121 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74106 1.22732 0.97799 1.00812 1.07513 0.90379 1.79767 1.79024 1.80740 0.21102 0.21304 0.20975 0.69058 0.58408 0.81204 0.62307 0.43013 0.86831 1.13254 0.85910 0.97757 0.87039 1.22208 1.09049 1.05321 0.37623 0.36234 0.23561 1.13255 0.85912 0.97584 0.87937 1.27827 1.05860 1.02542 0.42332 0.23855 0.34266 1.13236 0.85934 0.95501 0.88913 1.18639 1.20742 1.05287 0.41875 0.42640 0.25768 1.13254 0.85912 0.97666 0.86103 1.08676 1.05536 1.23157 0.35614 0.28580 0.37504 1.15936 0.83108 0.83891 0.78090 1.09850 0.99908 0.96520 0.45037 0.21135 0.20434 1.17442 0.81371 0.69251 0.92823 0.84717 0.84578 0.86872 0.15949 0.16964 0.17869 1.17438 0.81408 0.73223 0.59045 0.80323 0.89974 0.88493 0.05425 0.11541 0.10408 1.17477 0.81365 0.79442 0.37296 0.85986 0.72933 0.81751 0.07958 0.02211 0.07761 1.17465 0.81367 0.79225 0.33253 0.88975 0.83802 0.71351 -0.01325 0.06142 0.11760 1.17434 0.81388 0.75478 0.44574 0.89486 0.89833 0.82036 -0.10720 -0.18860 0.15731 1.17424 0.81429 0.72651 0.69606 0.93874 0.83984 0.93224 0.24866 0.11927 0.22078 1.17465 0.81385 0.80397 0.22742 0.74990 0.78486 0.89149 0.12464 0.08787 0.11843 1.17439 0.81393 0.75704 0.56347 0.94080 0.90083 0.76754 0.11425 0.04436 0.20514 1.17441 0.81400 0.75679 0.56203 0.90274 0.94218 0.75743 0.04234 0.19077 0.20381 1.17440 0.81409 0.75401 0.54327 0.90255 0.92627 0.78147 -0.01203 0.17885 0.22055 1.17441 0.81413 0.75505 0.53802 0.93134 0.89690 0.77991 0.13040 -0.00767 0.21679 1.17445 0.81411 0.76060 0.53819 0.92470 0.90745 0.75702 0.10372 0.04894 0.18909 0.51608 0.22837 0.50763 0.24657 0.50843 0.25749 0.50840 0.26900 0.49894 0.21971 0.49876 0.22188 0.45516 0.36213 0.51673 0.23535 0.51045 0.21209 0.51488 0.24708 0.51480 0.24671 0.51481 0.24697 0.46988 0.13943 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 S O O O O N C C C C C C C C C C C C H H H H H H H H H H H H H 0.029245 -0.179567 -0.213698 -0.385351 -0.220007 -0.539094 -0.678364 -0.172772 0.258200 0.279855 0.336214 -0.710632 0.222927 -0.281742 -0.346500 -0.283421 -0.229284 -0.218283 0.255543 0.245793 0.234082 0.222606 0.281355 0.279361 0.182708 0.247914 0.277464 0.238041 0.238486 0.238227 0.390692 0.00000 1.38068264e+00 3.47938495e-01 -6.54481579e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5093 0.8844 -1.6635 3.9831 -106.6605 -111.0327 -111.3722 6.3647 -3.1314 0.2357 3.0280 -1.3442 -1.6837 6.3647 -3.1314 0.2357 198.2846 68.8773 -4.4822 35.8239 16.4381 39.3262 31.7361 -0.9020 10.7996 -1.2773 -3905.9245 -1460.8672 -760.5998 12.7144 -32.6550 -57.5614 -65.0711 -161.2035 29.8592 -837.5838 -787.0165 -411.8094 -43.9691 -53.2761 -44.7193 0 -1217.6658202 2.834E-9 3.228E-5 2.2512086,-0.9994096,-1.251799,4.7320343,-2.3281148,0.1752338 C01 [X(C12H13N1O4S1)] 1.3806826 0.3479385 -0.6544816 @ -0.000047011 -0.000065388 -0.000025722 0.000020479 -0.000024785 0.000015717 0.000023903 -0.000009738 0.000011485 0.000040660 -0.000039303 -0.000017045 0.000007583 -0.000011003 0.000009264 -0.000043195 -0.000031819 0.000116885 0.000127842 0.000067942 0.000069579 0.000071139 -0.000015379 -0.000108618 -0.000008779 0.000011501 -0.000045831 -0.000042817 0.000002975 -0.000001309 -0.000016789 -0.000005951 0.000010799 0.000009594 -0.000003039 0.000022779 -0.000099869 0.000029515 0.000000529 0.000034205 0.000001518 0.000019439 0.000010104 0.000011446 0.000002424 -0.000022410 -0.000002135 -0.000005998 -0.000002372 0.000006053 -0.000001800 0.000004717 -0.000008855 0.000000690 0.000007533 0.000027352 -0.000013399 0.000000246 0.000003632 -0.000014838 -0.000004259 0.000003490 -0.000008569 -0.000002876 -0.000016228 -0.000010306 -0.000002601 -0.000009511 -0.000004540 -0.000021861 0.000030591 0.000004224 -0.000011966 0.000043891 -0.000011791 -0.000013023 0.000000673 -0.000012068 -0.000004915 0.000003728 -0.000002168 0.000002372 -0.000001666 -0.000000508 -0.000003204 0.000002577 -0.000000213 -0.000003659 -0.000000012 -0.000001917 -0.000008774 -0.000002067 0.000002826 254.19769999999983 AuxInfo=1/0/N:12,18,16,17,14,15,8,11,9,10,13,7,6,2,3,4,5,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.1,15.1,17.1/rA:31SO1O1OO1NCCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s1;s6;s2s7s8;s3s7;s10;s8;s4s5s7;s11;s11;s14;s15;s16s17;s8;s12;s12;s12;s6;s6;s1;s14;s15;s16;s17;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000132118 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H13NO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.19769999999983 0 1 AuxInfo=1/0/N:12,18,16,17,14,15,8,11,9,10,13,7,6,2,3,4,5,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.1,15.1,17.1/rA:31SO1O1OO1NCCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s1;s6;s2s7s8;s3s7;s10;s8;s4s5s7;s11;s11;s14;s15;s16s17;s8;s12;s12;s12;s6;s6;s1;s14;s15;s16;s17;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11265.inp" -scrdir="/scratch/" chk=000132118-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000132118 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000156 0.000050 0.031416 0.009584 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.825758e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1484.3012599955 214 496 214 70 70 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 31 31 31 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 0 254.19769999999983 AuxInfo=1/0/N:12,18,16,17,14,15,8,11,9,10,13,7,6,2,3,4,5,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.1,15.1,17.1/rA:31SO1O1OO1NCCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s1;s6;s2s7s8;s3s7;s10;s8;s4s5s7;s11;s11;s14;s15;s16s17;s8;s12;s12;s12;s6;s6;s1;s14;s15;s16;s17;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.626012 0.000000 2.903986 3.516542 0.000000 3.266345 4.685355 3.487495 0.000000 3.630696 4.046027 4.732118 2.320599 0.000000 3.651589 2.962278 5.413678 5.754911 4.455915 0.000000 1.925602 2.442148 2.452402 2.399311 2.485686 3.678469 0.000000 3.259524 2.451572 4.845732 4.560807 3.046954 1.475724 2.691554 0.000000 2.744878 1.259618 3.445239 3.800539 2.965094 2.487753 1.561411 1.555681 0.000000 2.848368 2.778578 1.266708 2.767620 3.670484 4.879676 1.568967 4.039485 2.584521 0.000000 4.267672 3.196860 2.401680 3.253376 4.024054 5.763871 2.638035 4.762243 3.297616 1.486323 0.000000 4.714423 3.047245 5.941369 5.308755 3.359035 2.476062 3.748096 1.543247 2.526055 4.945888 5.267655 0.000000 2.778947 3.622656 3.540707 1.391793 1.250866 4.490565 1.526454 3.211955 2.599385 2.559215 3.139340 3.921775 0.000000 4.933996 3.257353 3.700617 3.526789 3.591255 5.734994 3.045207 4.548333 3.317531 2.559797 1.422071 4.637300 3.128732 0.000000 5.308370 4.322179 2.809096 4.233997 5.366588 7.025693 3.921685 6.126513 4.615987 2.487049 1.423115 6.636714 4.429058 2.454426 0.000000 6.335859 4.399984 4.853703 4.631617 4.696667 6.961874 4.452906 5.776607 4.628455 3.838248 2.453539 5.608171 4.394890 1.408993 2.824697 0.000000 6.630758 5.236755 4.215052 5.190298 6.159976 8.056573 5.092043 7.084566 5.631313 3.791022 2.456749 7.346029 5.397591 2.831421 1.406802 2.450983 0.000000 7.070624 5.271577 5.062851 5.358579 5.880834 8.031620 5.308394 6.938269 5.638843 4.320601 2.835627 6.905500 5.385030 2.448382 2.444046 1.414713 1.416116 0.000000 2.955563 3.330802 5.023786 4.124624 2.546134 2.102742 2.712022 1.102266 2.187725 4.247213 5.087122 2.170443 2.840337 4.916087 6.474254 6.186254 7.482644 7.361974 0.000000 5.341129 4.035993 6.898228 6.100423 4.011654 2.667145 4.650362 2.164542 3.479645 5.951974 6.348406 1.102970 4.722244 5.711474 7.727654 6.650035 8.442797 7.972208 2.515559 0.000000 4.939089 3.433079 5.975893 4.817178 2.714547 3.435306 3.701414 2.193329 2.811845 4.849634 4.968429 1.103142 3.491060 4.135140 6.347568 5.004435 6.943373 6.371465 2.490328 1.795893 0.000000 5.265578 2.772038 6.072891 5.928197 4.167577 2.777386 4.163727 2.190018 2.740884 5.100741 5.257605 1.105524 4.573087 4.588470 6.530185 5.422668 7.139257 6.660890 3.091513 1.795960 1.798796 0.000000 3.106626 3.310925 5.114630 5.705138 4.746960 1.027413 3.644272 2.101780 2.779703 4.798579 5.892394 3.394271 4.580986 6.094178 7.086519 7.400916 8.235621 8.375933 2.405434 3.602949 4.251926 3.747355 0.000000 4.308006 2.755741 5.610726 6.368235 5.116544 1.027648 4.134138 2.096013 2.740975 5.102910 5.852856 2.710281 5.100841 5.803794 7.032242 6.936632 7.991116 7.952038 2.982620 2.972077 3.745932 2.584285 1.699331 0.000000 1.416861 3.810608 1.836779 3.562450 4.533753 4.593994 2.341836 4.274891 3.318907 2.373856 3.848274 5.669170 3.436375 4.868305 4.573484 6.197849 5.969075 6.665141 4.204189 6.428990 5.872243 6.024070 4.025249 5.023579 0.000000 4.616280 2.897297 4.074185 3.373219 2.767985 4.986143 2.698171 3.692808 2.712081 2.821388 2.197734 3.636328 2.605360 1.094042 3.455857 2.158961 3.925009 3.429864 4.036213 4.684084 3.057233 3.699378 5.448549 5.128723 4.862460 0.000000 5.249982 4.745004 2.446051 4.548410 5.956275 7.324598 4.212486 6.568090 5.032465 2.652272 2.168449 7.275236 4.881033 3.437047 1.094379 3.918854 2.184066 3.444306 6.877329 8.346975 7.087623 7.197355 7.237682 7.343778 4.267128 4.351984 0.000000 7.006349 4.886540 5.824522 5.212133 4.876214 7.237480 5.084806 6.002802 5.073910 4.726672 3.444125 5.553608 4.850403 2.171093 3.919516 1.094851 3.443424 2.179578 6.415267 6.518420 4.839695 5.341067 7.797629 7.199933 7.035404 2.476705 5.013652 0.000000 7.474386 6.182275 4.862976 6.071419 7.207017 9.032602 6.056091 8.117915 6.634669 4.658440 3.448186 8.415011 6.397283 3.926442 2.171844 3.443786 1.095023 2.181621 8.520610 9.514544 8.033627 8.174862 9.164766 8.934185 6.674875 5.019975 2.520038 4.349091 0.000000 8.159533 6.234959 6.133486 6.326675 6.781389 8.993568 6.378131 7.891021 6.646593 5.416131 3.931270 7.724982 6.379413 3.439720 3.436729 2.179686 2.181841 1.095645 8.332653 8.764862 7.143516 7.423920 9.388330 8.872440 7.757359 4.329137 4.352728 2.510221 2.514056 0.000000 4.077225 5.487836 4.465481 0.995409 2.410366 6.382710 3.275330 5.114787 4.549855 3.723492 4.013707 5.696316 1.967543 4.053534 4.939949 4.986822 5.730366 5.751156 4.559811 6.402412 5.065199 6.396754 6.390053 7.050128 4.495510 3.828469 5.324422 5.423440 6.595400 6.628574 0.000000 C12H13NO4S 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 0 254.19769999999983 AuxInfo=1/0/N:12,18,16,17,14,15,8,11,9,10,13,7,6,2,3,4,5,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.1,15.1,17.1/rA:31SO1O1OO1NCCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s1;s6;s2s7s8;s3s7;s10;s8;s4s5s7;s11;s11;s14;s15;s16s17;s8;s12;s12;s12;s6;s6;s1;s14;s15;s16;s17;s18;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5814201 0.2862171 0.2575099 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= 48621 LenC2= 8709 LenP2D= 28238. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 9.56D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 208 208 209 210 210 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1217.25235233748 -1216.53832711616 0.714025221322 -1217.17075556702 -0.632428450861 -1217.37657535521 -0.205819788185 -1217.64276079706 -0.266185441855 -1217.65706788788 -0.014307090813 -1217.66131140593 -0.004243518051 -1217.66546825020 -0.004156844271 -1217.66576477363 -0.000296523431 -1217.66579488371 -0.000030110083 -1217.66580095873 -0.000006075019 -1217.66585686332 -0.000055904594 -1217.66585454200 0.000002321325 -1217.66585758404 -0.000003042044 -1217.66585756226 0.000000021786 -1217.66585765463 -0.000000092369 -1217.66585765913 -0.000000004499 -1217.66585765962 -0.000000000498 -1217.66585765975 -0.000000000126 -1217.66585765975 -0.000000000005 -1217.66585766 20 1.212717736027e+03 -5.830032318940e+03 1.915347465258e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754515. IVT= 158920 IEndB= 158920 NGot= 939524096 MDV= 674738662 LenX= 674738662 LenY= 674692425 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= 23005 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269604878. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.05D-14 1.04D-09 XBig12= 5.32D+02 1.08D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.05D-14 1.04D-09 XBig12= 1.87D+02 2.27D+00. 93 vectors produced by pass 2 Test12= 1.05D-14 1.04D-09 XBig12= 5.26D-01 6.75D-02. 93 vectors produced by pass 3 Test12= 1.05D-14 1.04D-09 XBig12= 4.32D-04 1.99D-03. 77 vectors produced by pass 4 Test12= 1.05D-14 1.04D-09 XBig12= 9.69D-08 3.59D-05. 10 vectors produced by pass 5 Test12= 1.05D-14 1.04D-09 XBig12= 1.13D-11 3.32D-07. 3 vectors produced by pass 6 Test12= 1.05D-14 1.04D-09 XBig12= 3.16D-15 7.99D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 462 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 224.441 -10.523 168.667 1.132 17.648 122.792 401.404 -31.304 371.336 18.888 69.765 237.309 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2306.800S 2017-07-15T16:57:07.000+02:00 -88.09957 -18.83465 -18.79466 -18.79435 -18.77432 -13.97971 -10.06987 -10.02711 -10.00882 -9.99050 -9.94401 -9.94268 -9.93542 -9.93495 -9.93027 -9.92993 -9.92940 -9.88416 -7.70133 -5.72495 -5.71952 -5.71021 -1.04492 -0.99006 -0.97282 -0.96424 -0.81146 -0.80409 -0.77296 -0.71653 -0.70035 -0.67387 -0.65672 -0.61128 -0.60316 -0.57519 -0.56062 -0.52578 -0.49868 -0.49377 -0.46313 -0.46050 -0.44420 -0.44246 -0.42763 -0.42592 -0.41234 -0.40274 -0.40005 -0.39608 -0.38970 -0.38039 -0.36920 -0.36017 -0.34805 -0.34226 -0.33906 -0.33002 -0.32552 -0.31713 -0.31442 -0.30971 -0.29876 -0.26483 -0.25473 -0.25052 -0.24678 -0.23407 -0.22120 -0.18218 -0.12205 -0.10281 -0.08156 -0.05901 -0.03120 -0.01034 0.01784 0.04206 0.06881 0.07924 0.08410 0.10167 0.11019 0.11476 0.12101 0.12462 0.13365 0.13713 0.14199 0.14255 0.15121 0.17117 0.17821 0.18559 0.19373 0.19992 0.21084 0.21247 0.22227 0.23536 0.24081 0.25062 0.25761 0.26275 0.26884 0.27084 0.28551 0.29903 0.30242 0.30739 0.31647 0.33217 0.34335 0.35089 0.35383 0.35910 0.36630 0.37865 0.38639 0.39001 0.39757 0.40131 0.40283 0.41025 0.42543 0.43527 0.44577 0.44846 0.45759 0.46166 0.47322 0.48273 0.48883 0.49835 0.50113 0.52210 0.52871 0.54928 0.57409 0.58455 0.59338 0.59769 0.60206 0.60605 0.62127 0.63552 0.65242 0.66390 0.67209 0.67551 0.69177 0.70926 0.72670 0.74841 0.78579 0.79444 0.80404 0.81905 0.84358 0.86733 0.88462 0.89075 0.90720 0.92460 0.93515 0.94731 0.97034 0.97869 0.98325 0.99265 1.00715 1.02004 1.03343 1.04353 1.06919 1.10151 1.11600 1.12797 1.15317 1.16563 1.19013 1.20070 1.20904 1.28733 1.32634 1.36090 1.42181 1.48895 1.61835 1.66218 1.73830 1.76260 5.12474 5.16854 5.18608 7.41323 22.27966 22.42526 22.46929 22.49114 22.53393 22.57603 22.59273 22.62860 22.65246 22.65699 22.67382 22.75658 31.48157 41.45259 41.50682 41.53456 41.56376 191.64734 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 S O O O O N C C C C C C C C C C C C H H H H H H H H H H H H H 0.029348 -0.179512 -0.213786 -0.385350 -0.220055 -0.539024 -0.678606 -0.172899 0.258043 0.280098 0.335916 -0.710584 0.223127 -0.281563 -0.346560 -0.283332 -0.229237 -0.218288 0.255573 0.245777 0.234081 0.222602 0.281363 0.279355 0.182709 0.247955 0.277470 0.238029 0.238449 0.238228 0.390671 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S O O O O N C C C C C C C C C C C C 0.212057 -0.179512 -0.213786 0.005321 -0.220055 0.021693 -0.678606 0.082674 0.258043 0.280098 0.335916 -0.008124 0.223127 -0.033608 -0.069090 -0.045303 0.009212 0.019941 0.00000 -1.36586853e+00 1.64889714e-01 7.50233168e-01 2.24440635e+02 -1.05231779e+01 1.68667403e+02 1.13176261e+00 1.76477730e+01 1.22791856e+02 -6.0449 -0.0020 -0.0019 -0.0012 4.3439 11.0520 31.2440 41.0650 52.4084 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 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 30.9743 40.6885 52.3893 62.3259 79.1978 102.1141 116.9215 140.0468 158.4621 176.2293 190.3199 225.0704 234.2962 238.9419 257.1755 282.0863 314.2353 333.3252 369.6559 399.4189 404.0537 420.7759 440.2271 469.8196 503.0454 547.0101 574.3302 613.5339 631.1534 648.3240 673.3499 683.3924 687.0853 696.1286 735.8170 772.9879 786.8723 798.2379 854.1776 858.6723 911.8305 944.5320 953.3149 986.1738 990.0854 991.5772 1002.7258 1010.8034 1030.3183 1046.9624 1076.8694 1093.6309 1104.0954 1132.5448 1176.9592 1197.8080 1230.4003 1248.1316 1292.9588 1300.6806 1325.4652 1345.9045 1376.9134 1390.4153 1437.8800 1468.6835 1473.5809 1483.0743 1552.2730 1587.9529 1591.8689 1611.3275 1634.1174 1642.6931 2149.7210 2990.6487 3059.0051 3094.1258 3107.0631 3134.3526 3146.2125 3156.4592 3166.7630 3175.1082 3428.3445 3518.1475 3555.6933 5.4234 4.9567 9.5213 3.7591 4.1234 7.0029 7.4488 7.6892 6.3959 6.1971 6.4809 3.1167 3.4560 1.6142 3.5135 2.2359 4.5764 1.5337 9.5557 2.9197 6.8225 2.7217 2.4634 1.3111 8.0819 1.5760 4.3985 6.1974 2.9808 6.0720 3.1459 3.3671 1.8646 2.2620 3.3291 2.0155 1.4012 5.7748 1.2537 3.8591 2.2275 1.9744 2.9815 2.1279 4.5474 1.4935 2.5977 1.3674 2.0950 1.9247 2.3565 1.6057 3.7110 2.5424 1.0599 1.1220 1.6854 4.2123 2.4856 1.4914 1.3258 1.2507 1.2139 8.4369 2.3049 1.0497 1.0497 2.2042 9.3493 7.9836 6.8348 6.0322 8.8320 1.1010 1.0380 1.0350 1.0867 1.0993 1.1005 1.0857 1.0885 1.0927 1.0961 1.1009 1.0448 1.0643 1.0970 0.0031 0.0048 0.0154 0.0086 0.0152 0.0430 0.0600 0.0889 0.0946 0.1134 0.1383 0.0930 0.1118 0.0543 0.1369 0.1048 0.2662 0.1004 0.7693 0.2744 0.6563 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