Gaussian 09 GINC-KIMIK2034 CBGUSER 000082456 EM64L-G09RevD.01 12-Jun-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 248.21629999999988 0 1 AuxInfo=1/0/N:13,14,17,18,6,11,12,9,10,15,16,7,8,4,5,2,3,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:30SO1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;;;s1;s1;s6s7;s6s8;s7;s8;s9;s10;s4s11;s5s12;s13s15;s14s16;s6;s6;s11;s12;s13;s14;s17;s18;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13678.inp" -scrdir="/scratch/" chk=000082456.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 000082456 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 4 4 4 5 5 5 6 6 6 6 7 7 8 8 9 10 11 11 12 12 13 13 14 14 15 16 17 18 2 3 7 8 15 27 28 16 29 30 9 10 19 20 9 11 10 12 13 14 15 21 16 22 17 23 18 24 17 18 25 26 1.4487 1.4504 1.7563 1.7564 1.4102 1.0114 1.0113 1.4103 1.0114 1.0113 1.5074 1.5076 1.0976 1.0981 1.3964 1.3957 1.3963 1.3958 1.4026 1.4026 1.3921 1.0868 1.3921 1.0869 1.3974 1.0876 1.3975 1.0876 1.3936 1.3937 1.0873 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 7 15 15 27 16 16 29 9 9 9 10 10 19 1 1 9 1 1 10 6 6 7 6 6 8 7 7 15 8 8 16 9 9 17 10 10 18 4 4 11 5 5 12 13 13 15 14 14 16 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 3 7 8 7 8 8 27 28 28 29 30 30 10 19 20 19 20 20 9 11 11 10 12 12 7 13 13 8 14 14 15 21 21 16 22 22 17 23 23 18 24 24 11 17 17 12 18 18 15 25 25 16 26 26 122.2016 106.9411 106.9413 106.4815 106.4864 106.9657 120.0372 120.0478 119.9085 120.0336 120.0417 119.9217 116.3934 108.3189 108.1281 108.3111 108.1242 107.2153 119.2131 118.6859 122.0645 119.2157 118.6797 122.0675 122.7574 119.3893 117.7137 122.752 119.3907 117.718 119.2383 120.6248 120.1364 119.2354 120.6291 120.135 120.8664 120.288 118.8453 120.8657 120.2873 118.8466 120.0546 120.0076 119.9375 120.0608 119.9969 119.9422 120.1635 119.1751 120.6606 120.1557 119.1737 120.6699 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D75 D76 D77 D78 D79 D80 2 2 3 3 8 8 2 2 3 3 7 7 27 27 28 28 29 29 30 30 10 10 19 19 20 20 9 9 19 19 20 20 1 1 11 11 1 1 9 9 1 1 12 12 1 1 10 10 6 6 7 7 6 6 8 8 7 7 21 21 8 8 22 22 9 9 23 23 10 10 24 24 4 4 11 11 5 5 12 12 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 5 5 5 5 6 6 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 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 16 16 16 16 9 9 9 9 9 9 10 10 10 10 10 10 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 9 11 9 11 9 11 10 12 10 12 10 12 11 17 11 17 12 18 12 18 7 13 7 13 7 13 8 14 8 14 8 14 6 13 6 13 15 21 15 21 6 14 6 14 16 22 16 22 17 23 17 23 18 24 18 24 4 17 4 17 5 18 5 18 15 25 15 25 16 26 16 26 13 25 13 25 14 26 14 26 -93.5093 88.6423 134.3413 -43.5071 20.7834 -157.0649 93.5305 -88.6355 -134.3167 43.5173 -20.7621 157.0718 179.6276 -0.5571 0.5582 -179.6265 -179.7469 0.3826 -0.3773 179.7522 -34.2124 150.1819 88.0477 -87.558 -156.0752 28.3191 34.2359 -150.155 -88.0283 87.5808 156.1008 -28.2901 5.0609 -179.2639 -177.1665 -1.4913 178.5919 -1.6811 0.8079 -179.4651 -5.1027 179.2188 177.1398 1.4613 -178.5572 1.6917 -0.7881 179.4608 177.2132 -2.5924 1.3871 -178.4185 -177.1943 2.597 -1.3654 178.4259 179.8304 0.015 0.102 -179.7133 -179.8862 -0.0157 -0.1338 179.7367 -0.6237 179.6935 179.1847 -0.4981 0.6199 -179.6907 -179.1743 0.5151 -179.9148 -0.2368 -0.0993 179.5787 179.9628 0.2781 0.0921 -179.5926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 176 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 47384 LenC2= 8326 LenP2D= 27180. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 3.66D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00487 0.01194 0.01352 0.01516 0.01556 0.01557 0.01558 0.01560 0.01723 0.01763 0.01985 0.02040 0.02067 0.02087 0.02095 0.02115 0.02136 0.02147 0.02153 0.02167 0.02175 0.02177 0.02192 0.04682 0.06872 0.08118 0.09987 0.10724 0.10881 0.11520 0.12419 0.15689 0.15762 0.15947 0.15999 0.15999 0.15999 0.16000 0.16000 0.16000 0.16002 0.18053 0.19831 0.21604 0.22432 0.22772 0.22967 0.23549 0.23850 0.24718 0.24979 0.25000 0.26205 0.28743 0.30619 0.31209 0.33905 0.34000 0.35091 0.35098 0.35112 0.35139 0.35175 0.35276 0.37992 0.39629 0.41635 0.42004 0.42317 0.43642 0.43968 0.44781 0.45724 0.45745 0.45752 0.45755 0.45884 0.46013 0.46200 0.46249 0.46732 0.46775 0.51434 0.93076 RFO step: Lambda=-9.48431358D-08. 1 2 0.00146070 0.00000073 0.00000257 0.00000253 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 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 D75 D76 D77 D78 D79 D80 3.09829 3.09756 3.56378 3.56378 2.63227 1.91911 1.91936 2.63227 1.91911 1.91936 2.88734 2.88734 2.09831 2.08476 2.66627 2.63767 2.66627 2.63767 2.67595 2.67595 2.69407 2.07142 2.69407 2.07142 2.66391 2.07205 2.66391 2.07205 2.69709 2.69709 2.07233 2.07233 2.08602 1.89565 1.89564 1.92041 1.92041 1.70772 2.11010 2.10924 2.06371 2.11010 2.10924 2.06371 1.96671 1.89629 1.91550 1.89629 1.91550 1.87090 2.02629 2.06215 2.19473 2.02629 2.06215 2.19473 2.11611 2.15798 2.00887 2.11611 2.15798 2.00887 2.06045 2.09446 2.12821 2.06046 2.09446 2.12821 2.12425 2.07828 2.08064 2.12425 2.07828 2.08064 2.10613 2.11412 2.06293 2.10613 2.11412 2.06293 2.11493 2.08561 2.08257 2.11493 2.08561 2.08257 -1.23265 1.90386 2.73716 -0.40951 0.73483 -2.41185 1.23265 -1.90385 -2.73716 0.40952 -0.73483 2.41185 -3.13390 0.00982 -0.00956 3.13416 3.13389 -0.00982 0.00956 -3.13416 -0.81344 2.30359 1.28889 -1.87726 -2.95374 0.16329 0.81344 -2.30360 -1.28889 1.87726 2.95374 -0.16330 -0.04199 3.12218 3.10513 -0.01389 -3.11493 0.03790 0.02104 -3.10932 0.04199 -3.12217 -3.10513 0.01389 3.11493 -0.03790 -0.02104 3.10932 -3.12233 0.01354 -0.00392 3.13195 3.12234 -0.01353 0.00392 -3.13195 3.13370 -0.00996 -0.01935 3.12017 -3.13370 0.00996 0.01936 -3.12017 0.01370 -3.14077 -3.12216 0.00656 -0.01370 3.14076 3.12216 -0.00656 3.13314 0.00440 -0.00637 -3.13511 -3.13315 -0.00440 0.00637 3.13512 0.00001 -0.00004 0.00010 0.00010 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00004 -0.00005 0.00025 0.00025 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00007 -0.00007 -0.00004 0.00007 -0.00003 0.00005 -0.00003 0.00005 0.00007 0.00007 -0.00005 -0.00002 -0.00005 -0.00002 -0.00005 0.00000 -0.00005 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00007 0.00011 0.00011 -0.00018 -0.00018 0.00026 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00043 -0.00002 -0.00014 -0.00002 -0.00014 -0.00013 0.00033 -0.00036 0.00003 0.00033 -0.00036 0.00003 0.00043 -0.00035 -0.00008 0.00043 -0.00035 -0.00008 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00006 -0.00002 -0.00004 0.00006 -0.00002 -0.00004 0.00004 -0.00004 -0.00001 0.00004 -0.00004 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00149 -0.00146 -0.00136 -0.00132 -0.00123 -0.00119 0.00149 0.00146 0.00136 0.00132 0.00123 0.00119 -0.00021 0.00002 0.00001 0.00023 0.00019 -0.00002 -0.00001 -0.00022 0.00144 0.00130 0.00167 0.00154 0.00143 0.00129 -0.00144 -0.00131 -0.00167 -0.00154 -0.00142 -0.00129 0.00000 0.00012 -0.00004 0.00008 -0.00008 0.00002 -0.00004 0.00007 0.00000 -0.00012 0.00004 -0.00008 0.00008 -0.00002 0.00004 -0.00007 0.00005 0.00001 -0.00006 -0.00010 -0.00005 -0.00002 0.00006 0.00010 0.00019 -0.00003 0.00008 -0.00013 -0.00019 0.00002 -0.00008 0.00013 0.00001 -0.00002 0.00005 0.00002 -0.00001 0.00002 -0.00005 -0.00002 -0.00018 -0.00015 0.00004 0.00007 0.00017 0.00015 -0.00004 -0.00006 0.00002 -0.00004 0.00028 0.00028 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00007 0.00007 0.00009 -0.00007 -0.00002 0.00003 -0.00002 0.00003 0.00005 0.00005 0.00002 0.00002 0.00002 0.00002 0.00002 0.00001 0.00002 0.00001 0.00004 0.00004 0.00003 0.00003 0.00011 -0.00008 -0.00008 0.00003 0.00003 -0.00004 -0.00004 0.00001 0.00003 -0.00004 0.00001 0.00003 0.00000 0.00002 -0.00002 0.00002 -0.00002 0.00001 -0.00001 -0.00002 0.00002 -0.00001 -0.00002 0.00002 0.00004 -0.00003 -0.00001 0.00004 -0.00003 -0.00001 -0.00001 -0.00005 0.00005 -0.00001 -0.00005 0.00005 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00009 0.00017 -0.00002 0.00006 -0.00004 0.00004 -0.00009 -0.00017 0.00002 -0.00006 0.00004 -0.00004 0.00025 -0.00018 0.00022 -0.00022 -0.00024 0.00017 -0.00021 0.00020 0.00000 0.00006 0.00004 0.00010 0.00005 0.00011 -0.00001 -0.00006 -0.00004 -0.00010 -0.00005 -0.00010 0.00001 -0.00004 -0.00008 -0.00013 -0.00006 -0.00013 0.00003 -0.00004 -0.00001 0.00004 0.00008 0.00013 0.00006 0.00013 -0.00003 0.00004 0.00000 0.00009 0.00006 0.00014 -0.00001 -0.00009 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0.00141 0.00129 0.00137 0.00126 0.00126 0.00114 0.00005 -0.00016 0.00023 0.00002 -0.00005 0.00015 -0.00022 -0.00002 0.00144 0.00136 0.00171 0.00164 0.00147 0.00140 -0.00144 -0.00136 -0.00171 -0.00163 -0.00148 -0.00140 0.00000 0.00008 -0.00012 -0.00005 -0.00014 -0.00011 -0.00001 0.00002 0.00000 -0.00008 0.00012 0.00005 0.00014 0.00011 0.00001 -0.00002 0.00006 0.00011 -0.00001 0.00004 -0.00006 -0.00011 0.00001 -0.00004 -0.00008 0.00012 -0.00012 0.00009 0.00007 -0.00012 0.00011 -0.00008 0.00012 0.00007 0.00007 0.00002 -0.00012 -0.00007 -0.00007 -0.00002 0.00003 0.00008 -0.00018 -0.00013 -0.00002 -0.00007 0.00017 0.00012 3.09827 3.09747 3.56431 3.56431 2.63229 1.91911 1.91936 2.63229 1.91911 1.91936 2.88735 2.88735 2.09836 2.08476 2.66623 2.63774 2.66623 2.63774 2.67608 2.67608 2.69405 2.07142 2.69405 2.07142 2.66387 2.07206 2.66387 2.07206 2.69710 2.69710 2.07235 2.07235 2.08607 1.89568 1.89568 1.92025 1.92025 1.70795 2.11007 2.10924 2.06375 2.11007 2.10925 2.06375 1.96715 1.89628 1.91533 1.89628 1.91533 1.87078 2.02662 2.06177 2.19478 2.02662 2.06177 2.19478 2.11659 2.15759 2.00877 2.11659 2.15759 2.00877 2.06046 2.09443 2.12824 2.06046 2.09443 2.12824 2.12431 2.07824 2.08062 2.12431 2.07824 2.08062 2.10618 2.11409 2.06292 2.10618 2.11408 2.06292 2.11492 2.08562 2.08257 2.11492 2.08562 2.08257 -1.23406 1.90257 2.73579 -0.41077 0.73357 -2.41299 1.23406 -1.90256 -2.73579 0.41078 -0.73357 2.41300 -3.13385 0.00966 -0.00933 3.13418 3.13385 -0.00967 0.00934 -3.13418 -0.81201 2.30496 1.29060 -1.87562 -2.95227 0.16470 0.81201 -2.30496 -1.29060 1.87562 2.95227 -0.16470 -0.04199 3.12225 3.10501 -0.01394 -3.11507 0.03779 0.02103 -3.10930 0.04199 -3.12225 -3.10501 0.01394 3.11507 -0.03779 -0.02103 3.10930 -3.12227 0.01364 -0.00393 3.13199 3.12228 -0.01364 0.00393 -3.13199 3.13362 -0.00984 -0.01947 3.12026 -3.13362 0.00984 0.01947 -3.12026 0.01382 -3.14070 -3.12209 0.00658 -0.01382 3.14070 3.12209 -0.00658 3.13317 0.00448 -0.00655 -3.13524 -3.13317 -0.00447 0.00654 3.13524 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000015 0.006874 0.001461 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.059246e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 4 4 4 5 5 5 6 6 6 6 7 7 8 8 9 10 11 11 12 12 13 13 14 14 15 16 17 18 2 3 7 8 15 27 28 16 29 30 9 10 19 20 9 11 10 12 13 14 15 21 16 22 17 23 18 24 17 18 25 26 1.6395 1.6392 1.8859 1.8859 1.3929 1.0155 1.0157 1.3929 1.0155 1.0157 1.5279 1.5279 1.1104 1.1032 1.4109 1.3958 1.4109 1.3958 1.4161 1.4161 1.4256 1.0962 1.4256 1.0962 1.4097 1.0965 1.4097 1.0965 1.4272 1.4272 1.0966 1.0966 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 3 3 7 15 15 27 16 16 29 9 9 9 10 10 19 1 1 9 1 1 10 6 6 7 6 6 8 7 7 15 8 8 16 9 9 17 10 10 18 4 4 11 5 5 12 13 13 15 14 14 16 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 3 7 8 7 8 8 27 28 28 29 30 30 10 19 20 19 20 20 9 11 11 10 12 12 7 13 13 8 14 14 15 21 21 16 22 22 17 23 23 18 24 24 11 17 17 12 18 18 15 25 25 16 26 26 119.5203 108.6125 108.6124 110.0312 110.0312 97.8452 120.9 120.8508 118.2421 120.9 120.8508 118.2421 112.6843 108.6492 109.7501 108.6492 109.7501 107.1945 116.0981 118.1523 125.7489 116.0981 118.1523 125.7489 121.2439 123.6429 115.0997 121.2439 123.6429 115.0997 118.0554 120.0038 121.9375 118.0554 120.0038 121.9375 121.7107 119.0768 119.2117 121.7107 119.0768 119.2117 120.6723 121.1302 118.1974 120.6723 121.1302 118.1974 121.1766 119.4967 119.3227 121.1766 119.4967 119.3227 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D74 D75 D76 D77 D78 D79 2 2 3 3 8 8 2 2 3 3 7 7 27 27 28 28 29 29 30 30 10 10 19 19 20 20 9 9 19 19 20 20 1 1 11 11 1 1 9 9 1 1 12 12 1 1 10 10 6 6 7 7 6 6 8 8 7 7 21 21 8 8 22 22 9 9 23 23 10 10 24 24 4 4 11 11 5 5 12 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 5 5 5 5 6 6 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 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 16 16 16 16 9 9 9 9 9 9 10 10 10 10 10 10 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 9 11 9 11 9 11 10 12 10 12 10 12 11 17 11 17 12 18 12 18 7 13 7 13 7 13 8 14 8 14 8 14 6 13 6 13 15 21 15 21 6 14 6 14 16 22 16 22 17 23 17 23 18 24 18 24 4 17 4 17 5 18 5 18 15 25 15 25 16 26 16 26 13 25 13 25 14 26 14 -70.6257 109.0829 156.8279 -23.4634 42.1027 -138.1887 70.6258 -109.0826 -156.8278 23.4637 -42.1026 138.1889 -179.5592 0.5629 -0.5478 179.5743 179.559 -0.5628 0.5477 -179.574 -46.6068 131.9862 73.8479 -107.5591 -169.237 9.3561 46.6069 -131.9865 -73.8479 107.5588 169.237 -9.3564 -2.4059 178.8875 177.9106 -0.7959 -178.4723 2.1713 1.2053 -178.1511 2.4058 -178.8873 -177.9109 0.796 178.4722 -2.1715 -1.2052 178.1511 -178.8963 0.7757 -0.2247 179.4473 178.8966 -0.7755 0.2247 -179.4474 179.5481 -0.5706 -1.1087 178.7726 -179.5478 0.5705 1.109 -178.7727 0.7848 -179.9527 -178.8868 0.3758 -0.7849 179.9525 178.8868 -0.3758 179.5158 0.252 -0.365 -179.6288 -179.5161 -0.2522 0.3651 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 248.21629999999988 AuxInfo=1/0/N:13,14,17,18,6,11,12,9,10,15,16,7,8,4,5,2,3,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:30SO1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;;;s1;s1;s6s7;s6s8;s7;s8;s9;s10;s4s11;s5s12;s13s15;s14s16;s6;s6;s11;s12;s13;s14;s17;s18;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.448673 0.000000 1.450438 2.538088 0.000000 5.142110 5.679950 5.218606 0.000000 5.142263 5.680495 5.218546 9.942700 0.000000 3.083164 3.631949 4.267434 5.733303 5.733568 0.000000 1.756323 2.581880 2.575634 3.697982 6.461005 2.549582 0.000000 1.756399 2.581947 2.575778 6.461046 3.698130 2.549591 2.823100 0.000000 2.725561 3.433989 3.729401 4.227409 6.584010 1.507439 1.396426 3.030489 0.000000 2.725568 3.434185 3.729309 6.583898 4.227476 1.507637 3.030453 1.396310 2.562400 0.000000 2.717747 3.384198 3.002734 2.427511 7.616542 3.836917 1.395748 4.092299 2.442852 4.404434 0.000000 2.717741 3.384130 3.002869 7.616693 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4.271534 4.271255 2.987642 2.987888 4.753740 4.753592 4.235082 4.235263 0.000000 4.095724 4.728602 5.160304 6.162004 6.162221 1.098067 3.390117 3.390143 2.123246 2.123367 4.548193 4.548345 2.603006 2.603033 4.779492 4.779660 3.986384 3.986585 1.767425 0.000000 2.857559 3.409823 2.739887 2.658855 7.787057 4.710346 2.162142 4.459319 3.424706 5.053089 1.086843 5.424406 3.877316 6.415751 2.153694 6.703556 3.397956 7.127626 5.104562 5.504549 0.000000 2.857589 3.409659 2.740145 7.787321 2.659053 4.710490 4.459364 2.162275 5.053286 3.424745 5.424501 1.086933 6.416132 3.877442 6.703824 2.153745 7.127905 3.398115 5.104333 5.504782 5.387900 0.000000 4.889927 5.483366 5.810374 4.571582 8.256364 2.717285 3.390335 4.991502 2.165412 4.107387 3.877813 6.321276 1.087615 4.923187 3.395820 6.862311 2.145244 6.264312 3.101866 2.388220 4.964631 7.089678 0.000000 4.889910 5.483838 5.810078 8.255870 4.571688 2.717410 4.991268 3.390237 4.107129 2.165381 6.320851 3.877824 4.923008 1.087591 6.861860 3.395870 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5.464244 6.223558 4.621371 8.070316 2.812999 3.389536 4.962457 2.171780 4.058206 3.927381 6.222426 1.096481 4.798749 3.456276 6.730098 2.167525 6.091709 3.431052 2.464074 5.022477 6.968659 0.000000 4.979856 5.464241 6.223560 8.070314 4.621371 2.812998 4.962457 3.389535 4.058207 2.171779 6.222426 3.927381 4.798749 1.096481 6.730098 3.456276 6.091708 2.167526 3.431050 2.464074 6.968658 5.022477 4.620466 0.000000 5.738770 6.431172 6.504160 2.694794 9.450966 4.764801 3.853244 6.282896 3.452432 5.826740 3.442974 7.451349 2.170739 6.754823 2.184629 8.202991 1.096631 7.871553 5.323555 4.783119 4.375160 7.930355 2.484762 6.796716 0.000000 5.738771 6.431167 6.504164 9.450964 2.694794 4.764801 6.282899 3.853244 5.826744 3.452431 7.451351 3.442974 6.754825 2.170739 8.202992 2.184629 7.871554 1.096631 5.323551 4.783120 7.930357 4.375160 6.796718 2.484762 8.661748 0.000000 6.193360 7.018119 6.377662 1.015549 10.274139 6.398253 4.519530 7.196972 4.882361 7.204258 3.373212 8.185570 4.077190 8.291062 2.103457 9.168317 2.675377 9.195225 6.877231 6.741290 3.741579 8.350227 4.779059 8.591773 2.481956 10.086036 0.000000 5.352594 6.244607 5.169261 1.015682 9.597820 6.388993 4.045797 6.610985 4.888528 6.953641 2.664710 7.454757 4.569746 8.142446 2.103070 8.591688 3.378557 8.880189 6.789905 6.988570 2.515786 7.408824 5.516854 8.652162 3.707303 9.850073 1.743311 0.000000 6.193361 7.018112 6.377668 10.274141 1.015549 6.398253 7.196977 4.519530 7.204263 4.882360 8.185575 3.373213 8.291066 4.077190 9.168321 2.103457 9.195229 2.675377 6.877226 6.741291 8.350231 3.741580 8.591776 4.779059 10.086038 2.481956 11.033344 10.446105 0.000000 5.352595 6.244600 5.169268 9.597822 1.015682 6.388994 6.610990 4.045797 6.953646 4.888528 7.454762 2.664711 8.142450 4.569746 8.591693 2.103071 8.880193 3.378557 6.789901 6.988572 7.408829 2.515787 8.652166 5.516854 9.850076 3.707303 10.446106 9.614673 1.743311 0.000000 0.7003657 0.2513820 0.2226681 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= 204 204 204 205 205 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 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= 9316 NPrTT= 47384 LenC2= 8325 LenP2D= 27053. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 4.29D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 202 203 203 203 203 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1158.74503864485 -1158.74755548749 -0.002516842635 -1159.15548048697 -0.407924999482 -1159.14896076026 0.006519726707 -1159.27934371759 -0.130382957328 -1159.31132355803 -0.031979840442 -1159.31326423360 -0.001940675570 -1159.31341851356 -0.000154279962 -1159.31343216620 -0.000013652635 -1159.31343377507 -0.000001608870 -1159.31343319368 0.000000581387 -1159.31343300058 0.000000193098 -1159.31343333856 -0.000000337980 -1159.31343343796 -0.000000099394 -1159.31343345349 -0.000000015530 -1159.31343345487 -0.000000001379 -1159.31343345494 -0.000000000070 -1159.31343345492 0.000000000020 -1159.31343345493 -0.000000000014 -1159.31343345 19 1.156603792215e+03 -5.604209463461e+03 1.846676131970e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882009. IVT= 155986 IEndB= 155986 NGot= 939524096 MDV= 684473780 LenX= 684473780 LenY= 684428395 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.08564351e-04 -1.68487817e+00 -9.30727006e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.000022831 -0.118883100 -0.034690110 -0.000025402 0.057715280 0.188439797 0.000022426 0.142855044 -0.129931873 0.012791071 -0.005761746 0.003552128 -0.012863616 -0.005807814 0.003630891 0.000089817 -0.003159915 -0.005373818 -0.029833846 -0.031614058 -0.013757282 0.029831691 -0.031479811 -0.013744708 0.004371494 -0.008634016 0.006243121 -0.004479547 -0.008759887 0.006253403 0.012928246 0.012934621 0.003124287 -0.012909510 0.012982800 0.003114858 -0.006284316 -0.000920514 -0.002087714 0.006367354 -0.000877816 -0.002072457 -0.034629836 0.018535588 -0.008546585 0.034712414 0.018493522 -0.008634423 0.002015344 -0.021708609 0.002145368 -0.002208740 -0.021641038 0.002182169 0.000001657 -0.002124884 0.008747690 0.000000096 -0.004758600 0.001115660 0.001486243 0.005998973 -0.001718603 -0.001494571 0.005936854 -0.001711989 0.002241881 -0.005483571 0.000166711 -0.002239880 -0.005499909 0.000162085 -0.005525398 -0.002378895 -0.001571924 0.005610724 -0.002430729 -0.001595035 -0.003632752 0.000004224 -0.000866354 -0.002382670 0.003212830 -0.000850146 0.003616537 0.000029361 -0.000865820 0.002400259 0.003225816 -0.000859328 0.188439797 0.033618193 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1159.39740439371 -1159.39744902732 -0.000044633613 -1159.39742091970 0.000028107615 -1159.39744992681 -0.000029007109 -1159.39745180862 -0.000001881804 -1159.39728742685 0.000164381770 -1159.39728767579 -0.000000248946 -1159.39728743525 0.000000240547 -1159.39728776824 -0.000000332998 -1159.39728778096 -0.000000012718 -1159.39728778170 -0.000000000741 -1159.39728778215 -0.000000000443 -1159.39728778217 -0.000000000023 -1159.39728778219 -0.000000000017 -1159.39728778 14 1.154616545564e+03 -5.528731955443e+03 1.810489205955e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882009. IVT= 155986 IEndB= 155986 NGot= 939524096 MDV= 684473780 LenX= 684473780 LenY= 684428395 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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 -88.273030 -18.742516 -18.736438 -14.018610 -14.018610 -9.966488 -9.966484 -9.942712 -9.942700 -9.926390 -9.926384 -9.918442 -9.918441 -9.917254 -9.917224 -9.917218 -9.914291 -9.914287 -7.865319 -5.884925 -5.883548 -5.882256 -0.944532 -0.853138 -0.852997 -0.849367 -0.798433 -0.779455 -0.720319 -0.709891 -0.693280 -0.674052 -0.645881 -0.612184 -0.570303 -0.561139 -0.559937 -0.531894 -0.499903 -0.490287 -0.483271 -0.471114 -0.437441 -0.427189 -0.421009 -0.417560 -0.407939 -0.397906 -0.393053 -0.391052 -0.380005 -0.365741 -0.353753 -0.353280 -0.344867 -0.330217 -0.327489 -0.317191 -0.282349 -0.280299 -0.245882 -0.240958 -0.227344 -0.221250 -0.209484 -0.207404 -0.184709 -0.182310 -0.069835 -0.047640 -0.045006 -0.035149 -0.026147 0.007606 0.011338 0.041825 0.049403 0.050001 0.089332 0.093059 0.095294 0.099657 0.108874 0.109239 0.117153 0.131635 0.144489 0.145559 0.149922 0.161853 0.173841 0.175558 0.189372 0.202850 0.224786 0.226841 0.231034 0.234526 0.258528 0.264721 0.277112 0.284409 0.285262 0.286351 0.302918 0.314381 0.320306 0.330114 0.331970 0.344007 0.349368 0.352759 0.355518 0.363741 0.368890 0.371710 0.372501 0.380958 0.384482 0.398405 0.410492 0.421184 0.421292 0.425637 0.427077 0.430317 0.431817 0.438400 0.453725 0.456249 0.484505 0.491463 0.500802 0.501558 0.517522 0.527201 0.542379 0.554557 0.565179 0.596503 0.602173 0.613051 0.629596 0.642893 0.649047 0.654999 0.663560 0.687999 0.693288 0.715724 0.715844 0.718567 0.748353 0.761402 0.782162 0.784590 0.799860 0.815344 0.851879 0.866026 0.871481 0.894869 0.897873 0.913198 0.944198 0.956475 0.964111 0.991463 0.994220 1.002524 1.022170 1.030498 1.056388 1.088846 1.116775 1.120297 1.145668 1.156031 1.187234 1.188882 1.199916 1.295393 1.304179 1.371708 1.393037 1.411400 1.436307 1.438398 1.455083 1.541401 5.111767 5.174738 5.176785 7.530505 22.251598 22.346489 22.524409 22.547679 22.572306 22.586799 22.644905 22.673961 22.684928 22.692079 22.694861 22.782976 22.791081 31.482856 31.483227 41.448658 41.464627 191.796476 121.097847 29.119347 29.119818 22.046997 22.047005 15.957552 15.958071 15.951146 15.952412 15.954619 15.955306 15.955043 15.955102 15.955790 15.953311 15.954039 15.954950 15.955329 18.405836 17.468749 17.473101 17.475463 2.561714 1.840336 1.840356 2.841115 1.626661 1.587950 1.607964 1.837493 1.623923 1.749281 1.998592 1.787279 1.503426 1.555812 1.612215 1.661070 1.353586 1.379740 1.416815 1.585910 1.448789 1.473162 1.605175 1.409311 1.742153 1.540598 1.239681 1.374286 2.019725 1.696260 1.063800 1.448233 1.160618 1.528069 1.481513 1.485478 1.302416 1.327185 1.220815 1.244538 2.187482 2.132799 2.295170 2.201967 1.502300 1.538683 1.820685 2.807408 1.495304 1.795606 1.669475 2.671572 2.697654 2.483044 1.352648 1.271829 1.321904 1.220267 1.872398 1.568208 1.281665 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0.21717 1.17444 0.81411 0.76831 0.31870 0.83902 0.92663 0.79116 -0.05226 -0.25087 0.13431 1.17444 0.81411 0.76831 0.31870 0.83902 0.92663 0.79115 -0.05228 -0.25087 0.13433 1.17432 0.81415 0.74568 0.54041 0.90642 0.89556 0.82757 0.20664 0.06974 0.25104 1.17432 0.81415 0.74568 0.54041 0.90643 0.89556 0.82756 0.20664 0.06974 0.25105 0.50187 0.22026 0.51372 0.25882 0.50655 0.20958 0.50655 0.20958 0.51553 0.24817 0.51553 0.24817 0.51447 0.26407 0.51447 0.26407 0.49489 0.19539 0.49382 0.18833 0.49489 0.19539 0.49382 0.18833 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S O O N N C C C C C C C C C C C C C H H H H H H H H H H H H 0.776182 -0.539204 -0.559860 -0.700040 -0.700040 -0.695390 -0.166861 -0.166860 0.553856 0.553857 -0.495570 -0.495571 -0.409032 -0.409032 0.536457 0.536457 -0.431535 -0.431535 0.277878 0.227462 0.283867 0.283867 0.236292 0.236292 0.221458 0.221458 0.309722 0.317852 0.309722 0.317851 0.00000 8.42305666e-05 -1.61735873e+00 -2.14970235e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0002 -4.1109 -5.4640 6.8378 -61.5201 -109.8924 -125.2374 -0.0005 0.0031 -9.5467 37.3632 -11.0091 -26.3541 -0.0005 0.0031 -9.5467 0.0176 -73.5063 -80.5372 -0.0030 27.8949 -124.1250 -0.0122 -21.6495 -33.4327 0.0040 -3120.9670 -1372.8478 -827.3406 0.0248 -0.0425 0.0224 -95.7893 -0.0890 -103.1980 -802.3157 -829.4143 -366.3717 -59.5011 -0.0227 0.0068 0 -1159.3972878 4.225E-9 3.204E-5 27.7786283,-8.1850069,-19.5936214,-0.0003482,0.0022874,-7.0977243 C01 [X(C13H12N2O2S1)] 0.0000842 -1.6173587 -2.1497024 @ 0.000000083 0.000200550 0.000008425 -0.000000017 -0.000012889 0.000012275 -0.000000008 -0.000048320 -0.000005422 -0.000017777 0.000005196 -0.000005781 0.000017744 0.000005221 -0.000005994 -0.000000140 -0.000083470 -0.000039997 -0.000081288 -0.000077027 -0.000011960 0.000081122 -0.000077106 -0.000011916 0.000015236 0.000052004 0.000043341 -0.000015080 0.000052126 0.000043356 -0.000019289 0.000023273 -0.000010361 0.000019273 0.000023394 -0.000010618 -0.000015242 -0.000021406 -0.000013117 0.000015244 -0.000021430 -0.000013138 0.000016193 -0.000000060 -0.000007101 -0.000015918 -0.000000033 -0.000006479 0.000002104 -0.000004412 0.000006776 -0.000002266 -0.000004347 0.000006654 0.000000026 0.000004035 0.000009262 0.000000032 0.000005515 -0.000007221 0.000003817 0.000000988 0.000004363 -0.000003803 0.000000910 0.000004381 0.000000845 -0.000001767 0.000005813 -0.000000823 -0.000001785 0.000005803 -0.000006808 -0.000002060 0.000000462 0.000006847 -0.000002121 0.000000402 0.000003947 -0.000007061 0.000000904 0.000003429 -0.000000417 -0.000002009 -0.000004013 -0.000007067 0.000000924 -0.000003471 -0.000000433 -0.000002025 248.21629999999988 AuxInfo=1/0/N:13,14,17,18,6,11,12,9,10,15,16,7,8,4,5,2,3,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:30SO1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;;;s1;s1;s6s7;s6s8;s7;s8;s9;s10;s4s11;s5s12;s13s15;s14s16;s6;s6;s11;s12;s13;s14;s17;s18;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000082456 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C13H12N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 248.21629999999988 0 1 AuxInfo=1/0/N:13,14,17,18,6,11,12,9,10,15,16,7,8,4,5,2,3,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:30SO1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;;;s1;s1;s6s7;s6s8;s7;s8;s9;s10;s4s11;s5s12;s13s15;s14s16;s6;s6;s11;s12;s13;s14;s17;s18;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2185.inp" -scrdir="/scratch/" chk=000082456-Freq.chk nprocshared=8 mem=31GB #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 000082456 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000220 0.000046 0.020222 0.006124 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.840944e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1404.2289142817 212 492 212 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.21629999999988 AuxInfo=1/0/N:13,14,17,18,6,11,12,9,10,15,16,7,8,4,5,2,3,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:30SO1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;;;s1;s1;s6s7;s6s8;s7;s8;s9;s10;s4s11;s5s12;s13s15;s14s16;s6;s6;s11;s12;s13;s14;s17;s18;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.639546 0.000000 1.639160 2.832554 0.000000 5.273149 6.142253 5.380773 0.000000 5.273151 6.142247 5.380778 9.473702 0.000000 3.058309 3.366270 4.592638 5.812711 5.812712 0.000000 1.885872 2.866763 2.891549 3.701782 6.374881 2.561559 0.000000 1.885872 2.866760 2.891550 6.374876 3.701784 2.561559 2.843226 0.000000 2.808611 3.448690 4.120386 4.285861 6.516558 1.527914 1.410932 3.036879 0.000000 2.808611 3.448689 4.120387 6.516553 4.285861 1.527915 3.036879 1.410931 2.543556 0.000000 2.826424 3.819693 3.171070 2.449241 7.332179 3.880868 1.395795 4.035154 2.498023 4.366182 0.000000 2.826425 3.819689 3.171073 7.332175 2.449242 3.880869 4.035156 1.395795 4.366184 2.498023 5.041539 0.000000 4.114354 4.729373 5.250471 3.745695 7.666893 2.595588 2.385578 4.372818 1.416054 3.744358 2.831086 5.641790 0.000000 4.114354 4.729370 5.250473 7.666888 3.745696 2.595587 4.372819 2.385577 3.744358 1.416054 5.641789 2.831086 4.723705 0.000000 4.155547 5.026016 4.580762 1.392940 8.385528 4.419840 2.419192 5.135520 2.892942 5.169846 1.425640 6.198381 2.471290 6.340408 0.000000 4.155549 5.026013 4.580767 8.385525 1.392940 4.419842 5.135523 2.419194 5.169849 2.892943 6.198382 1.425641 6.340410 2.471291 7.217535 0.000000 4.642253 5.376905 5.440622 2.456191 8.513941 3.889408 2.756654 5.248165 2.467977 4.892131 2.447921 6.430919 1.409678 5.926391 1.427237 7.257077 0.000000 4.642254 5.376901 5.440625 8.513938 2.456191 3.889408 5.248168 2.756654 4.892133 2.467976 6.430920 2.447921 5.926393 1.409679 7.257077 1.427237 7.014606 0.000000 3.112945 2.846533 4.748406 6.264206 6.264202 1.110376 2.948414 2.948412 2.156963 2.156962 4.266082 4.266080 3.218774 3.218771 4.895122 4.895120 4.446070 4.446066 0.000000 4.150110 4.421799 5.649977 6.295169 6.295171 1.103207 3.453179 3.453179 2.165821 2.165821 4.655044 4.655045 2.694948 2.694948 4.925111 4.925112 4.097902 4.097903 1.781641 0.000000 2.922554 3.948343 2.699172 2.729324 7.436313 4.723216 2.163323 4.363536 3.471075 4.989516 1.096150 5.163836 3.926170 6.266830 2.210731 6.429733 3.459615 6.884629 5.025556 5.592536 0.000000 2.922555 3.948339 2.699176 7.436310 2.729326 4.723217 4.363538 2.163323 4.989518 3.471075 5.163837 1.096150 6.266831 3.926170 6.429732 2.210732 6.884628 3.459615 5.025554 5.592537 5.050772 0.000000 4.979856 5.464244 6.223559 4.621371 8.070316 2.812999 3.389536 4.962457 2.171780 4.058206 3.927382 6.222426 1.096481 4.798748 3.456277 6.730099 2.167526 6.091709 3.431053 2.464073 5.022478 6.968659 0.000000 4.979856 5.464241 6.223560 8.070314 4.621371 2.812999 4.962458 3.389536 4.058207 2.171780 6.222426 3.927382 4.798749 1.096481 6.730098 3.456277 6.091709 2.167526 3.431050 2.464074 6.968658 5.022477 4.620466 0.000000 5.738770 6.431173 6.504160 2.694794 9.450965 4.764801 3.853244 6.282895 3.452431 5.826740 3.442974 7.451348 2.170739 6.754823 2.184629 8.202991 1.096631 7.871552 5.323556 4.783119 4.375160 7.930355 2.484763 6.796716 0.000000 5.738771 6.431167 6.504164 9.450964 2.694794 4.764802 6.282899 3.853245 5.826744 3.452432 7.451351 3.442974 6.754826 2.170740 8.202992 2.184629 7.871554 1.096632 5.323551 4.783121 7.930356 4.375160 6.796718 2.484763 8.661748 0.000000 6.193360 7.018119 6.377663 1.015550 10.274140 6.398253 4.519530 7.196972 4.882361 7.204259 3.373213 8.185571 4.077190 8.291062 2.103457 9.168317 2.675377 9.195225 6.877232 6.741290 3.741580 8.350227 4.779059 8.591774 2.481956 10.086037 0.000000 5.352593 6.244607 5.169261 1.015682 9.597820 6.388993 4.045796 6.610985 4.888528 6.953642 2.664710 7.454756 4.569746 8.142445 2.103071 8.591688 3.378557 8.880188 6.789905 6.988570 2.515786 7.408824 5.516854 8.652163 3.707303 9.850073 1.743312 0.000000 6.193361 7.018111 6.377668 10.274140 1.015549 6.398254 7.196977 4.519531 7.204263 4.882360 8.185575 3.373213 8.291066 4.077190 9.168321 2.103456 9.195229 2.675377 6.877227 6.741292 8.350231 3.741580 8.591776 4.779059 10.086038 2.481956 11.033344 10.446105 0.000000 5.352595 6.244600 5.169268 9.597821 1.015682 6.388994 6.610990 4.045797 6.953646 4.888528 7.454762 2.664711 8.142450 4.569746 8.591693 2.103070 8.880193 3.378556 6.789901 6.988571 7.408828 2.515787 8.652166 5.516854 9.850076 3.707303 10.446107 9.614673 1.743311 0.000000 C13H12N2O2S 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 0 248.21629999999988 AuxInfo=1/0/N:13,14,17,18,6,11,12,9,10,15,16,7,8,4,5,2,3,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:30SO1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;;;s1;s1;s6s7;s6s8;s7;s8;s9;s10;s4s11;s5s12;s13s15;s14s16;s6;s6;s11;s12;s13;s14;s17;s18;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7003657 0.2513820 0.2226681 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= 9316 NPrTT= 47384 LenC2= 8325 LenP2D= 27053. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 4.29D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 203 204 204 204 204 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1158.79528523217 -1158.92223926659 -0.126954034416 -1158.90524724389 0.016992022703 -1157.91188069547 0.993366548421 -1157.91183130945 0.000049386013 -1157.96894771760 -0.057116408148 -1158.29617471077 -0.327226993164 -1157.65391662822 0.642258082545 -1159.34432950794 -1.690412879723 -1159.31763369251 0.026695815433 -1159.31915381037 -0.001520117861 -1159.39479805007 -0.075644239698 -1159.39706601663 -0.002267966556 -1159.39721322519 -0.000147208567 -1159.39726291823 -0.000049693035 -1159.39726331015 -0.000000391919 -1159.39726354121 -0.000000231065 -1159.39726356355 -0.000000022334 -1159.39726356434 -0.000000000795 -1159.39726356458 -0.000000000241 -1159.39726356459 -0.000000000007 -1159.39726356 21 1.154616625361e+03 -5.528732083304e+03 1.810489280096e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882781. IVT= 156758 IEndB= 156758 NGot= 4160749568 MDV= 3905698480 LenX= 3905698480 LenY= 3905653095 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749052 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259735032. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.05D-14 1.08D-09 XBig12= 5.01D+02 1.11D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.05D-14 1.08D-09 XBig12= 1.67D+02 3.93D+00. 90 vectors produced by pass 2 Test12= 1.05D-14 1.08D-09 XBig12= 7.97D-01 1.02D-01. 90 vectors produced by pass 3 Test12= 1.05D-14 1.08D-09 XBig12= 5.81D-04 2.50D-03. 73 vectors produced by pass 4 Test12= 1.05D-14 1.08D-09 XBig12= 1.49D-07 3.63D-05. 13 vectors produced by pass 5 Test12= 1.05D-14 1.08D-09 XBig12= 1.75D-11 4.51D-07. 4 vectors produced by pass 6 Test12= 1.05D-14 1.08D-09 XBig12= 5.62D-15 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 450 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 257.159 0.000 184.334 0.000 15.487 123.137 431.567 0.000 430.170 0.000 65.456 283.885 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1528.500S 2017-06-12T21:00:49.000+02:00 -88.27303 -18.74250 -18.73645 -14.01861 -14.01861 -9.96649 -9.96649 -9.94271 -9.94269 -9.92639 -9.92638 -9.91844 -9.91844 -9.91725 -9.91722 -9.91722 -9.91429 -9.91429 -7.86532 -5.88492 -5.88355 -5.88225 -0.94453 -0.85314 -0.85300 -0.84936 -0.79843 -0.77945 -0.72032 -0.70989 -0.69328 -0.67405 -0.64588 -0.61218 -0.57030 -0.56114 -0.55994 -0.53189 -0.49990 -0.49029 -0.48327 -0.47111 -0.43744 -0.42719 -0.42101 -0.41756 -0.40794 -0.39791 -0.39305 -0.39105 -0.38000 -0.36574 -0.35375 -0.35328 -0.34487 -0.33022 -0.32749 -0.31719 -0.28235 -0.28030 -0.24588 -0.24096 -0.22734 -0.22124 -0.20948 -0.20741 -0.18471 -0.18231 -0.06983 -0.04764 -0.04501 -0.03514 -0.02615 0.00761 0.01134 0.04184 0.04941 0.05000 0.08934 0.09306 0.09529 0.09966 0.10888 0.10925 0.11716 0.13164 0.14449 0.14557 0.14993 0.16185 0.17386 0.17560 0.18938 0.20285 0.22482 0.22685 0.23102 0.23454 0.25855 0.26475 0.27713 0.28442 0.28525 0.28638 0.30294 0.31439 0.32026 0.33013 0.33197 0.34403 0.34938 0.35275 0.35554 0.36370 0.36892 0.37171 0.37250 0.38096 0.38449 0.39843 0.41053 0.42119 0.42129 0.42564 0.42707 0.43033 0.43182 0.43838 0.45377 0.45626 0.48452 0.49144 0.50078 0.50161 0.51749 0.52719 0.54237 0.55457 0.56517 0.59648 0.60214 0.61305 0.62960 0.64292 0.64904 0.65504 0.66358 0.68799 0.69326 0.71573 0.71584 0.71855 0.74837 0.76139 0.78216 0.78459 0.79986 0.81534 0.85182 0.86601 0.87156 0.89486 0.89788 0.91320 0.94419 0.95647 0.96411 0.99147 0.99422 1.00253 1.02216 1.03049 1.05637 1.08883 1.11674 1.12031 1.14568 1.15604 1.18722 1.18889 1.19990 1.29541 1.30418 1.37172 1.39303 1.41137 1.43631 1.43839 1.45507 1.54142 5.11177 5.17470 5.17677 7.53048 22.25160 22.34649 22.52441 22.54768 22.57231 22.58680 22.64490 22.67396 22.68493 22.69208 22.69486 22.78298 22.79108 31.48286 31.48323 41.44865 41.46464 191.79647 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S O O N N C C C C C C C C C C C C C H H H H H H H H H H H H 0.776089 -0.539200 -0.559875 -0.700020 -0.700020 -0.695413 -0.166817 -0.166817 0.553867 0.553867 -0.495480 -0.495480 -0.409003 -0.409003 0.536385 0.536385 -0.431522 -0.431522 0.277859 0.227446 0.283824 0.283824 0.236289 0.236289 0.221452 0.221451 0.309720 0.317852 0.309720 0.317852 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 N N C C C C C C C C C C C C C 0.776089 -0.539200 -0.559875 -0.072449 -0.072449 -0.190107 -0.166817 -0.166817 0.553867 0.553867 -0.211656 -0.211656 -0.172713 -0.172714 0.536385 0.536385 -0.210070 -0.210070 0.00000 -1.19371877e-06 1.89129282e+00 -1.91339815e+00 2.57159175e+02 -6.10922392e-06 1.84333745e+02 -9.23260174e-05 1.54869806e+01 1.23137499e+02 -9.2529 -5.2993 -0.0010 -0.0005 0.0009 4.9501 36.9632 94.6946 105.5795 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.9587 94.6933 105.5770 115.6695 125.2755 168.4307 194.7135 218.3062 244.7786 288.0655 296.8674 305.0220 308.9966 342.5602 368.7335 370.0044 386.3039 390.7490 393.5564 410.7496 435.7808 439.8150 460.6341 463.9360 498.2213 542.2279 585.9836 605.4484 669.6819 675.4684 695.0775 703.1805 779.6415 782.8929 790.2079 819.0073 825.2170 871.2064 873.9503 875.2495 877.8957 905.9930 917.0556 943.4507 954.3975 1000.3222 1008.2602 1029.9342 1035.9360 1128.7984 1152.6101 1172.8456 1203.6184 1209.5159 1252.6651 1257.7415 1299.3934 1320.0423 1323.2080 1377.4483 1387.9719 1434.9251 1439.2926 1450.1224 1502.1773 1511.7049 1562.4112 1567.8369 1634.4423 1639.0747 1646.3400 1650.0061 2963.5561 3059.2660 3120.4116 3120.5800 3136.1493 3136.7749 3143.5863 3143.9971 3567.2434 3567.5696 3707.2065 3707.2226 5.6764 4.1666 6.4762 7.9699 4.4195 8.1312 4.1248 6.1070 5.9343 4.9044 6.0692 4.6631 3.2665 3.6019 1.0906 1.0948 4.6332 1.2288 1.2323 4.0221 3.0254 3.7538 3.6101 5.3370 6.6507 6.0480 4.3708 3.8776 7.0242 7.4484 3.0393 3.0292 3.2601 4.2016 13.2563 1.4303 1.7433 3.8279 5.9725 1.5632 1.8138 3.0239 3.3920 1.3689 1.5393 2.7653 2.9092 1.4802 1.4418 1.3711 1.2396 1.1174 2.4433 1.8008 1.2368 1.5503 2.5334 2.5689 1.9320 4.5359 3.8360 3.7128 3.8769 1.1302 3.9002 3.6921 6.5863 7.2469 2.9855 1.8413 1.4907 2.2006 1.0662 1.0941 1.0871 1.0871 1.0918 1.0921 1.0966 1.0966 1.0450 1.0452 1.1041 1.1041 0.0046 0.0220 0.0425 0.0628 0.0409 0.1359 0.0921 0.1715 0.2095 0.2398 0.3151 0.2556 0.1838 0.2490 0.0874 0.0883 0.4074 0.1105 0.1125 0.3998 0.3385 0.4278 0.4513 0.6768 0.9727 1.0477 0.8843 0.8375 1.8560 2.0023 0.8651 0.8825 1.1675 1.5173 4.8770 0.5653 0.6995 1.7118 2.6877 0.7056 0.8236 1.4624 1.6807 0.7179 0.8261 1.6303 1.7425 0.9251 0.9116 1.0293 0.9703 0.9056 2.0855 1.5522 1.1435 1.4449 2.5202 2.6374 1.9931 5.0707 4.3540 4.5041 4.7319 1.4002 5.1854 4.9711 9.4728 10.4955 4.6990 2.9146 2.3805 3.5299 5.5171 6.0334 6.2366 6.2374 6.3271 6.3309 6.3849 6.3864 7.8351 7.8374 8.9406 8.9407 4.4753 0.7604 1.4209 0.0219 0.3161 12.4987 10.8453 7.9163 4.1297 0.0005 4.4087 0.1781 2.1158 2.1544 13.0464 61.4692 31.9294 87.8429 446.2653 21.3798 0.6696 1.3832 24.9006 41.4083 64.8251 9.5350 3.5742 2.3913 0.2633 9.7919 5.1613 3.5914 12.7864 3.1001 74.5102 13.2508 56.1958 20.0019 0.0476 12.2853 30.6909 16.8928 63.2817 0.0229 2.3245 0.6302 2.7246 0.1051 7.5299 8.1860 14.3219 22.9333 1.4896 0.1757 0.2627 0.9352 23.3117 28.8042 69.4045 20.4505 2.9467 0.3124 6.6794 19.2218 233.5952 76.5305 8.7192 8.6133 43.8862 0.4738 455.1795 182.1240 11.1267 13.9000 17.3422 7.5311 7.3414 1.0859 30.3511 32.0184 136.0046 48.9692 9.4107 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