Gaussian 09 GINC-KIMIK2029 CBGUSER 000236130 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 294.2217999999998 0 1 AuxInfo=1/0/N:12,21,9,18,19,13,14,16,17,10,11,15,20,8,7,6,4,5,2,3,1/E:(4,5)(6,7)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1,20.1/rA:36SO1O1O1O1NNNCC3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;;s6;s1;s6;s9;s10;s10;s4s7s11;s8s11;;s13s17;s14s17;s5s7s8;s17;s9;s9;s12;s12;s12;s13;s14;s16;s18;s19;s7;s8;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7324.inp" -scrdir="/scratch/" chk=000236130.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000236130 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 32 16 16 16 16 14 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 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 1 4 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 16 17 17 17 18 19 21 21 21 2 3 6 10 15 20 9 11 15 20 32 16 20 33 12 22 23 13 14 15 16 24 25 26 18 27 19 28 29 18 19 21 30 31 34 35 36 1.4459 1.4472 1.7437 1.7302 1.2077 1.2139 1.4945 1.4303 1.4465 1.4072 1.0322 1.3968 1.431 1.0225 1.5229 1.1126 1.1171 1.3994 1.3985 1.4825 1.3674 1.1011 1.103 1.0953 1.3943 1.0978 1.3951 1.0954 1.1003 1.4065 1.4061 1.4911 1.0887 1.0886 1.0989 1.099 1.1027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 2 2 2 3 3 6 1 1 9 15 15 20 16 16 20 6 6 6 12 12 22 1 1 13 6 6 15 9 9 9 24 24 25 10 10 18 10 10 19 4 4 7 8 8 11 18 18 19 13 13 17 14 14 17 5 5 7 17 17 17 34 34 35 1 1 1 1 1 1 6 6 6 7 7 7 8 8 8 9 9 9 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 19 19 19 20 20 20 21 21 21 21 21 21 3 6 10 6 10 10 9 11 11 20 32 32 20 33 33 12 22 23 22 23 23 13 14 14 15 16 16 24 25 26 25 26 26 18 27 27 19 28 28 7 11 11 11 29 29 19 21 21 17 30 30 17 31 31 7 8 8 34 35 36 35 36 36 120.7046 109.1491 108.2722 106.3107 109.7399 100.841 118.3511 115.6054 116.9315 125.7271 117.3279 116.9387 122.3491 120.3458 117.305 114.7899 108.8661 105.7041 110.2073 109.8474 107.0721 119.8209 120.2464 119.9144 121.5663 117.5028 120.9238 112.1255 112.2242 111.1244 107.3632 106.9027 106.7814 120.2137 119.9149 119.8694 120.1802 120.1441 119.6739 116.124 129.816 114.0433 121.6341 116.5438 121.8124 119.5099 120.2993 120.1849 120.0725 119.8614 120.0592 120.099 119.8702 120.0255 124.449 120.3323 115.2178 112.8084 112.6188 110.5064 107.0254 106.743 106.7703 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D81 D82 D83 D84 D85 2 2 3 3 10 10 2 2 3 3 6 6 1 1 1 11 11 11 1 1 9 9 20 20 32 32 15 15 32 32 20 20 33 33 16 16 33 33 6 6 6 22 22 22 23 23 23 1 1 14 14 1 1 13 13 6 6 16 16 6 6 15 15 10 10 27 27 10 10 28 28 19 19 21 21 18 18 21 21 18 18 18 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 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 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 6 6 6 6 6 6 10 10 10 10 10 10 9 9 9 9 9 9 11 11 11 11 15 15 15 15 20 20 20 20 16 16 16 16 20 20 20 20 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 21 21 21 21 21 21 9 11 9 11 9 11 13 14 13 14 13 14 12 22 23 12 22 23 15 16 15 16 4 11 4 11 5 8 5 8 11 29 11 29 5 7 5 7 24 25 26 24 25 26 24 25 26 18 27 18 27 19 28 19 28 4 7 4 7 8 29 8 29 17 30 17 30 17 31 17 31 13 30 13 30 14 31 14 31 34 35 36 34 35 36 -109.4643 36.5623 22.2025 168.2291 136.6807 -77.2927 -9.2463 169.1971 -142.8589 35.5845 105.27 -76.2866 49.6785 173.7275 -71.542 -95.9033 28.1457 142.8761 -90.348 90.6112 56.1748 -122.866 -177.1022 1.5598 3.8467 -177.4913 -179.5895 0.7705 -0.5351 179.8249 -0.8122 -179.6956 179.1466 0.2632 179.0746 -1.2693 -0.8854 178.7707 -68.395 52.544 172.0305 168.2698 -70.7912 48.6954 50.5309 171.4699 -69.0435 179.6243 0.1413 1.1756 -178.3073 -179.6008 -0.082 -1.1588 178.36 -4.2113 177.3528 174.7969 -3.639 -177.5463 1.2782 3.4064 -177.7691 -0.6528 -179.6988 178.8304 -0.2156 0.6202 179.7834 -178.9009 0.2624 0.1117 179.1558 -179.0046 0.0395 -0.0954 -179.2573 179.022 -0.14 -26.7903 -148.0764 92.6123 154.0994 32.8133 -86.498 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 195 216 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 36 36 36 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= 12880 NPrTT= 65465 LenC2= 11405 LenP2D= 36046. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 6.92D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00268 0.00491 0.00692 0.00848 0.00923 0.01173 0.01228 0.01326 0.01449 0.01526 0.01561 0.01598 0.01807 0.01910 0.01965 0.02026 0.02074 0.02087 0.02114 0.02129 0.02135 0.02152 0.02277 0.04049 0.04193 0.04385 0.05258 0.05533 0.05743 0.07136 0.07335 0.08681 0.10378 0.10940 0.11472 0.12928 0.13676 0.15689 0.15826 0.15925 0.15989 0.15999 0.15999 0.15999 0.16000 0.16009 0.16026 0.16055 0.16091 0.16274 0.17700 0.18978 0.21871 0.22001 0.22319 0.22732 0.23095 0.23690 0.24574 0.24840 0.24985 0.25017 0.26199 0.26700 0.27572 0.28475 0.30119 0.31921 0.32810 0.32915 0.33363 0.33383 0.33472 0.33575 0.33777 0.33802 0.33913 0.33972 0.34164 0.34203 0.34957 0.34975 0.35919 0.37377 0.40313 0.40874 0.41551 0.41830 0.42684 0.43393 0.44112 0.45008 0.45169 0.45461 0.45947 0.48001 0.49862 0.53079 0.61582 0.94897 0.97437 0.99923 RFO step: Lambda=-1.27141411D-06. 1 2 3 0.00231617 0.00000625 0.00000000 0.00000276 0.00000165 0.00000165 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 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 D81 D82 D83 D84 D85 3.09209 3.08167 3.83863 3.56752 2.38059 2.37648 2.84206 2.66456 2.70606 2.64515 1.93847 2.60966 2.67257 1.93126 2.91921 2.09197 2.08726 2.65217 2.65511 2.81546 2.63345 2.08465 2.07703 2.09056 2.67118 2.06959 2.66888 2.06842 2.06311 2.68390 2.68772 2.86766 2.07121 2.07151 2.08528 2.08634 2.09214 2.12234 1.98832 1.84887 1.83137 1.88380 1.75212 1.89361 1.95292 2.13743 2.24910 2.01271 2.02127 2.16095 2.11167 2.01046 2.07596 1.83275 1.84129 1.91083 1.90798 1.88613 2.06070 2.06972 2.15135 2.19699 2.03097 2.05518 1.94068 1.94166 1.88908 1.91960 1.87474 1.89604 2.05725 2.09531 2.13037 2.05611 2.10297 2.12387 2.07576 2.21841 1.98874 2.14700 2.04397 2.09218 2.07150 2.10782 2.10336 2.11467 2.08222 2.08624 2.11538 2.08240 2.08535 2.17849 2.14149 1.96315 1.95000 1.94956 1.93013 1.88904 1.87187 1.86962 -1.59410 0.81644 0.76840 -3.10424 2.72130 -1.15134 -0.22909 2.85732 -2.52759 0.55882 1.84357 -1.35320 0.78612 2.93074 -1.36187 -1.53091 0.61371 2.60428 -1.72009 1.43205 0.57275 -2.55828 -3.11597 0.00225 0.04203 -3.12294 -3.12135 0.03079 0.00377 -3.12728 -0.04040 3.11001 3.11767 -0.01511 3.13912 -0.01276 -0.01808 3.11322 -1.13279 1.01330 3.09516 3.04494 -1.09216 0.98970 0.98188 3.12796 -1.07336 3.09964 -0.01812 0.01600 -3.10176 -3.09871 0.02044 -0.01535 3.10381 -0.06890 3.09835 3.06201 -0.05393 -3.07691 0.05563 0.07434 -3.07630 -0.00733 -3.13784 3.10993 -0.02059 0.00602 3.13613 -3.11285 0.01726 -0.00118 3.12931 -3.10844 0.02205 0.00185 -3.12824 3.10920 -0.02090 -0.45318 -2.57213 1.63050 2.72338 0.60443 -1.47613 -0.00019 -0.00005 0.00006 -0.00007 -0.00016 -0.00004 -0.00014 0.00008 0.00012 0.00002 0.00003 -0.00005 0.00005 0.00000 -0.00003 0.00009 0.00002 0.00006 0.00003 -0.00004 0.00005 0.00004 -0.00004 0.00000 -0.00006 0.00002 -0.00004 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00012 0.00004 0.00003 0.00004 0.00004 -0.00032 0.00003 0.00027 0.00009 -0.00005 -0.00004 -0.00004 0.00000 0.00004 0.00005 -0.00011 -0.00001 0.00014 -0.00004 -0.00004 -0.00001 0.00007 -0.00006 0.00017 -0.00017 0.00001 -0.00006 0.00001 -0.00001 0.00002 0.00003 0.00001 0.00003 -0.00003 0.00000 0.00002 0.00001 -0.00003 -0.00008 0.00017 -0.00009 0.00008 0.00002 -0.00010 -0.00003 0.00002 0.00002 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00004 -0.00005 -0.00002 -0.00002 0.00000 0.00002 0.00001 0.00001 -0.00002 0.00008 -0.00011 -0.00001 -0.00005 0.00006 0.00006 0.00006 0.00003 0.00003 -0.00004 -0.00004 -0.00011 0.00002 -0.00008 -0.00006 0.00007 -0.00003 0.00010 0.00010 -0.00009 -0.00009 0.00000 0.00002 0.00000 0.00002 0.00003 -0.00002 0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00001 -0.00003 0.00001 0.00002 0.00001 0.00002 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00013 0.00012 0.00147 -0.00001 -0.00013 -0.00012 -0.00024 0.00009 0.00010 0.00006 -0.00004 0.00003 -0.00004 -0.00001 0.00006 -0.00006 -0.00001 0.00005 0.00002 0.00000 0.00007 0.00012 0.00000 0.00002 0.00005 0.00000 0.00006 0.00000 -0.00005 0.00004 0.00002 0.00004 0.00000 0.00001 0.00003 0.00004 0.00003 -0.00009 -0.00004 0.00004 0.00020 -0.00002 -0.00012 -0.00122 -0.00060 0.00027 0.00030 -0.00018 -0.00012 0.00005 0.00002 -0.00007 0.00011 -0.00040 0.00003 0.00045 -0.00008 -0.00015 -0.00007 0.00011 -0.00004 0.00047 -0.00039 -0.00008 -0.00014 0.00019 0.00000 -0.00009 0.00008 -0.00004 0.00002 -0.00007 0.00004 0.00002 0.00002 -0.00004 0.00024 -0.00007 -0.00016 0.00011 -0.00006 -0.00005 -0.00003 0.00002 0.00001 0.00001 0.00003 -0.00004 0.00002 0.00000 -0.00001 0.00007 0.00017 -0.00026 0.00004 0.00005 0.00008 -0.00005 -0.00005 -0.00006 0.00002 -0.00135 0.00006 -0.00132 0.00006 -0.00132 0.00040 0.00039 0.00049 0.00049 0.00032 0.00032 -0.00150 -0.00116 -0.00148 0.00060 0.00094 0.00062 -0.00076 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-0.00195 0.00174 -0.00152 0.00273 0.00280 0.00284 0.00291 0.00187 0.00194 -0.00019 0.00125 -0.00003 0.00477 0.00621 0.00493 0.00077 0.00142 -0.00488 -0.00423 0.00065 0.00081 0.00058 0.00074 0.00079 -0.00034 0.00086 -0.00026 -0.00054 -0.00088 -0.00026 -0.00060 -0.00095 0.00015 -0.00122 -0.00012 -0.00054 -0.00055 -0.00057 -0.00119 -0.00120 -0.00122 -0.00069 -0.00071 -0.00073 0.00014 -0.00005 0.00005 -0.00014 -0.00019 0.00009 -0.00012 0.00016 -0.00024 -0.00040 -0.00091 -0.00107 0.00044 0.00079 0.00103 0.00138 0.00000 0.00004 0.00020 0.00024 0.00013 0.00018 -0.00015 -0.00011 0.00001 -0.00003 0.00000 -0.00005 -0.00008 -0.00013 -0.00007 -0.00011 0.00106 0.00107 0.00109 0.00104 0.00106 0.00108 3.09216 3.08185 3.84271 3.56728 2.38023 2.37620 2.84160 2.66461 2.70634 2.64532 1.93849 2.60955 2.67265 1.93126 2.91911 2.09218 2.08728 2.65231 2.65516 2.81539 2.63367 2.08479 2.07698 2.09052 2.67110 2.06964 2.66887 2.06842 2.06307 2.68395 2.68775 2.86763 2.07123 2.07152 2.08528 2.08636 2.09215 2.12218 1.98745 1.84890 1.83215 1.88392 1.75232 1.89076 1.95151 2.13802 2.24972 2.01235 2.02101 2.16083 2.11158 2.01066 2.07682 1.83210 1.84092 1.91189 1.90766 1.88537 2.06044 2.07020 2.15114 2.19816 2.02981 2.05516 1.94025 1.94199 1.88906 1.91965 1.87497 1.89587 2.05740 2.09511 2.13043 2.05619 2.10311 2.12366 2.07577 2.21888 1.98826 2.14731 2.04405 2.09179 2.07140 2.10788 2.10340 2.11469 2.08224 2.08621 2.11545 2.08231 2.08537 2.17855 2.14180 1.96279 1.94999 1.94955 1.93021 1.88904 1.87186 1.86957 -1.59256 0.81472 0.76971 -3.10619 2.72304 -1.15286 -0.22636 2.86012 -2.52475 0.56173 1.84544 -1.35127 0.78592 2.93200 -1.36190 -1.52615 0.61993 2.60921 -1.71933 1.43347 0.56787 -2.56251 -3.11531 0.00306 0.04261 -3.12220 -3.12056 0.03045 0.00463 -3.12754 -0.04094 3.10913 3.11741 -0.01571 3.13817 -0.01262 -0.01930 3.11310 -1.13333 1.01275 3.09459 3.04375 -1.09336 0.98848 0.98118 3.12726 -1.07409 3.09979 -0.01817 0.01605 -3.10191 -3.09890 0.02054 -0.01547 3.10397 -0.06913 3.09795 3.06110 -0.05500 -3.07647 0.05642 0.07537 -3.07492 -0.00733 -3.13780 3.11012 -0.02035 0.00615 3.13632 -3.11301 0.01716 -0.00117 3.12928 -3.10844 0.02201 0.00177 -3.12838 3.10913 -0.02101 -0.45212 -2.57105 1.63159 2.72443 0.60549 -1.47505 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000324 0.000059 0.009199 0.002318 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.869681e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 1 4 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 16 17 17 17 18 19 21 21 21 2 3 6 10 15 20 9 11 15 20 32 16 20 33 12 22 23 13 14 15 16 24 25 26 18 27 19 28 29 18 19 21 30 31 34 35 36 1.6363 1.6308 2.0313 1.8878 1.2598 1.2576 1.504 1.41 1.432 1.3998 1.0258 1.381 1.4143 1.022 1.5448 1.107 1.1045 1.4035 1.405 1.4899 1.3936 1.1031 1.0991 1.1063 1.4135 1.0952 1.4123 1.0946 1.0918 1.4203 1.4223 1.5175 1.096 1.0962 1.1035 1.104 1.1071 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 2 2 2 3 3 6 1 1 9 15 15 20 16 16 20 6 6 6 12 12 22 1 1 13 6 6 15 9 9 9 24 24 25 10 10 18 10 10 19 4 4 7 8 8 11 18 18 19 13 13 17 14 14 17 5 5 7 17 17 17 34 34 35 1 1 1 1 1 1 6 6 6 7 7 7 8 8 8 9 9 9 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 19 19 19 20 20 20 21 21 21 21 21 21 3 6 10 6 10 10 9 11 11 20 32 32 20 33 33 12 22 23 22 23 23 13 14 14 15 16 16 24 25 26 25 26 26 18 27 27 19 28 28 7 11 11 11 29 29 19 21 21 17 30 30 17 31 31 7 8 8 34 35 36 35 36 36 121.601 113.9224 105.9325 104.93 107.934 100.3889 108.4961 111.8943 122.4659 128.8642 115.3195 115.8103 123.8131 120.9898 115.191 118.9439 105.0086 105.4983 109.4824 109.3195 108.0675 118.0696 118.586 123.2635 125.8783 116.3662 117.7529 111.1928 111.2489 108.2362 109.9852 107.4145 108.6353 117.8719 120.0521 122.0613 117.8066 120.4915 121.6889 118.9322 127.1056 113.9465 123.0142 117.111 119.873 118.6881 120.7689 120.5134 121.1618 119.3023 119.5329 121.2021 119.3129 119.4818 124.8181 122.6986 112.4804 111.7268 111.7015 110.5885 108.234 107.25 107.1213 -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 = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-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 = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 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 D81 D82 D83 D84 2 2 3 3 10 10 2 2 3 3 6 6 1 1 1 11 11 11 1 1 9 9 20 20 32 32 15 15 32 32 20 20 33 33 16 16 33 33 6 6 6 22 22 22 23 23 23 1 1 14 14 1 1 13 13 6 6 16 16 6 6 15 15 10 10 27 27 10 10 28 28 19 19 21 21 18 18 21 21 18 18 18 19 19 1 1 1 1 1 1 1 1 1 1 1 1 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 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 6 6 6 6 6 6 10 10 10 10 10 10 9 9 9 9 9 9 11 11 11 11 15 15 15 15 20 20 20 20 16 16 16 16 20 20 20 20 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 21 21 21 21 21 9 11 9 11 9 11 13 14 13 14 13 14 12 22 23 12 22 23 15 16 15 16 4 11 4 11 5 8 5 8 11 29 11 29 5 7 5 7 24 25 26 24 25 26 24 25 26 18 27 18 27 19 28 19 28 4 7 4 7 8 29 8 29 17 30 17 30 17 31 17 31 13 30 13 30 14 31 14 31 34 35 36 34 35 -91.3354 46.7785 44.0261 -177.8599 155.9192 -65.9669 -13.1261 163.7124 -144.8203 32.0182 105.6287 -77.5328 45.0411 167.9193 -78.0296 -87.7149 35.1633 149.2144 -98.5542 82.0505 32.8164 -146.5789 -178.5317 0.1288 2.4082 -178.9313 -178.8402 1.7641 0.216 -179.1797 -2.3149 178.1903 178.6291 -0.8657 179.8583 -0.7312 -1.036 178.3745 -64.904 58.0577 177.3394 174.4623 -62.5759 56.7058 56.2573 179.2191 -61.4992 177.5966 -1.0383 0.9168 -177.718 -177.5431 1.1714 -0.8795 177.8349 -3.9476 177.5223 175.4402 -3.0899 -176.2941 3.1874 4.2596 -176.259 -0.4201 -179.7852 178.1856 -1.1796 0.3448 179.6873 -178.3534 0.9891 -0.0677 179.296 -178.1002 1.2635 0.1061 -179.2352 178.1438 -1.1976 -25.9651 -147.372 93.4208 156.0384 34.6315 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.2217999999998 AuxInfo=1/0/N:12,21,9,18,19,13,14,16,17,10,11,15,20,8,7,6,4,5,2,3,1/E:(4,5)(6,7)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1,20.1/rA:36SO1O1O1O1NNNCC3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;;s6;s1;s6;s9;s10;s10;s4s7s11;s8s11;;s13s17;s14s17;s5s7s8;s17;s9;s9;s12;s12;s12;s13;s14;s16;s18;s19;s7;s8;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.445888 0.000000 1.447210 2.514344 0.000000 3.894405 3.505053 4.731719 0.000000 6.430395 6.055443 7.780880 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5.223990 3.735188 2.548845 9.435444 5.770529 1.788571 0.000000 6.648024 7.204804 7.146452 9.885845 8.767210 7.613249 8.992059 7.079235 8.952253 4.808498 7.671559 9.773508 4.362503 4.315344 8.859556 6.781759 2.170275 3.106293 3.040870 8.255541 1.107113 9.611885 8.895003 9.395689 10.013634 10.756535 5.217910 5.144341 6.018237 3.236687 3.122251 9.895518 6.646891 1.779867 1.778845 0.000000 0.3476056 0.2420982 0.1620069 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= 242 242 244 245 245 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 12880 NPrTT= 65465 LenC2= 11340 LenP2D= 35645. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 8.29D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 242 243 243 243 243 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1365.34743744278 -1364.89690458704 0.450532855745 -1365.79878100234 -0.901876415298 -1365.78481866350 0.013962338834 -1365.97585137778 -0.191032714282 -1366.08487462841 -0.109023250625 -1366.08983102792 -0.004956399508 -1366.09108036686 -0.001249338948 -1366.09113922925 -0.000058862386 -1366.09114673157 -0.000007502324 -1366.09104217567 0.000104555902 -1366.09104224061 -0.000000064934 -1366.09104315464 -0.000000914036 -1366.09104380192 -0.000000647274 -1366.09104385935 -0.000000057430 -1366.09104386216 -0.000000002815 -1366.09104386242 -0.000000000261 -1366.09104386255 -0.000000000127 -1366.09104386249 0.000000000060 -1366.09104386 19 1.362522796773e+03 -7.068277634398e+03 2.408542457273e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604236. IVT= 206110 IEndB= 206110 NGot= 939524096 MDV= 462638861 LenX= 462638861 LenY= 462576916 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.06140387e+00 -2.14244523e+00 1.32678725e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 8 8 8 8 7 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 1 1 1 0.004786164 -0.085588141 0.076425494 -0.094646039 -0.018391066 -0.161434968 0.071809229 0.161772217 0.050354148 -0.031224964 0.068796852 -0.010733363 -0.035052064 -0.054646871 -0.014227973 -0.038038933 -0.019166360 0.035113547 0.019329255 -0.009136822 0.007111209 0.001729697 0.019236985 0.000482102 0.013869144 0.008335424 0.008282284 0.042473127 -0.041478269 -0.002552605 0.006632388 0.011679135 0.000987068 -0.007655052 0.013200424 -0.009952409 -0.015186308 0.000650741 -0.012529571 -0.000210606 0.012853465 0.012033350 0.016424831 -0.066181639 0.003644832 -0.001028532 -0.021697524 -0.000737167 0.002229412 -0.006905966 0.000130700 0.002688025 -0.000985121 -0.000133378 0.000631109 0.001569153 0.000736628 0.027658418 0.037455983 0.011126309 0.010923886 -0.009257609 -0.000554213 0.004959964 -0.003121260 -0.005886682 -0.006552548 -0.000204568 -0.000549563 0.002617954 -0.000526828 0.001249360 0.001709534 -0.002236213 0.002804791 -0.001801289 0.003025529 0.007638776 -0.000055079 0.001766553 0.001667633 -0.001140013 0.000992518 -0.000252086 -0.004990581 0.002736397 -0.001574735 0.000137615 -0.003464258 -0.002681217 0.003229357 -0.000245969 0.003193237 0.006169197 0.000124668 0.003003033 -0.004568899 -0.000208561 -0.001883376 -0.001954773 -0.002125647 -0.002367953 0.001022179 0.000686263 0.003641832 0.003075193 0.000686385 -0.001575072 0.161772217 0.031878004 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1366.17574749054 -1366.17587741979 -0.000129929249 -1366.17583850364 0.000038916149 -1366.17587952493 -0.000041021290 -1366.17613986895 -0.000260344020 -1366.17613806036 0.000001808595 -1366.17614036959 -0.000002309236 -1366.17614036722 0.000000002372 -1366.17614081034 -0.000000443116 -1366.17614082118 -0.000000010840 -1366.17614082245 -0.000000001277 -1366.17614082314 -0.000000000688 -1366.17614082319 -0.000000000050 -1366.17614082319 0.000000000005 -1366.17614082 14 1.360597124284e+03 -6.956159711377e+03 2.353999605851e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604236. IVT= 206110 IEndB= 206110 NGot= 939524096 MDV= 462638861 LenX= 462638861 LenY= 462576916 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.285977 -18.773270 -18.768278 -18.768065 -18.766410 -14.094192 -14.072431 -14.046350 -10.071336 -10.039141 -9.997997 -9.978124 -9.967567 -9.953597 -9.946456 -9.945148 -9.939982 -9.939426 -9.935183 -9.918737 -9.869752 -7.877590 -5.897743 -5.895769 -5.894244 -1.010611 -0.978757 -0.966904 -0.923367 -0.878681 -0.870894 -0.854691 -0.819059 -0.742603 -0.735712 -0.712734 -0.675940 -0.664246 -0.645448 -0.630415 -0.616178 -0.585814 -0.573960 -0.552197 -0.534338 -0.523126 -0.494797 -0.488106 -0.459743 -0.452600 -0.447851 -0.438305 -0.433670 -0.422248 -0.410806 -0.410272 -0.402040 -0.398443 -0.393462 -0.390623 -0.379682 -0.370303 -0.367609 -0.357902 -0.351190 -0.346361 -0.342188 -0.333548 -0.320747 -0.304280 -0.270923 -0.265204 -0.264075 -0.262156 -0.258154 -0.252867 -0.245956 -0.241880 -0.238321 -0.229965 -0.200424 -0.126847 -0.092114 -0.084152 -0.073713 -0.052260 -0.025724 -0.009304 0.012450 0.014706 0.046011 0.060891 0.062721 0.072217 0.084439 0.089246 0.094041 0.111189 0.112907 0.120089 0.121102 0.127375 0.131975 0.133233 0.137867 0.152414 0.155576 0.159017 0.169984 0.173374 0.175512 0.187546 0.191461 0.201133 0.209036 0.210778 0.220996 0.226700 0.231154 0.241179 0.249912 0.252496 0.263884 0.268127 0.287192 0.289266 0.292681 0.295636 0.300614 0.302621 0.309689 0.315115 0.321145 0.325960 0.334373 0.340665 0.349757 0.350367 0.356604 0.360978 0.363830 0.377592 0.383141 0.391650 0.396407 0.400337 0.410863 0.431293 0.440447 0.457939 0.465792 0.469428 0.476435 0.491914 0.494998 0.499057 0.508038 0.519498 0.530982 0.540645 0.571621 0.586163 0.592447 0.593660 0.601630 0.605936 0.619576 0.633062 0.661767 0.680127 0.698531 0.709463 0.713895 0.726674 0.730929 0.737275 0.752057 0.767599 0.777497 0.784627 0.794471 0.798557 0.806997 0.809725 0.820366 0.846279 0.866000 0.869731 0.893396 0.899117 0.917840 0.918741 0.928872 0.951621 0.966534 0.975124 0.991859 1.011360 1.015099 1.033446 1.042760 1.057141 1.076570 1.097238 1.098935 1.124506 1.144868 1.157996 1.172838 1.205614 1.237288 1.247620 1.252267 1.300734 1.327494 1.340479 1.397614 1.427797 1.437461 1.467767 1.597440 1.644440 1.708502 5.108666 5.145809 5.213510 7.430243 22.262851 22.298983 22.370158 22.500726 22.524339 22.533143 22.545052 22.585944 22.621397 22.630107 22.651673 22.673778 22.748227 31.407868 31.441837 31.537367 41.433657 41.443888 41.507335 41.545521 191.675257 121.097854 29.117638 29.118793 29.118833 29.116833 22.044048 22.043651 22.048216 15.958941 15.956949 15.954861 15.955710 15.953132 15.956803 15.954496 15.954328 15.954993 15.954995 15.959333 15.955932 15.956419 18.406424 17.468099 17.473947 17.477202 2.268897 2.555384 2.587567 2.234463 2.856040 2.183114 1.950581 1.520237 1.654892 1.768762 1.622560 1.821356 1.701109 1.561893 1.881444 2.228210 1.464269 1.499886 1.549829 1.550505 1.557364 1.500648 1.593298 1.554936 1.336470 1.344583 1.714867 1.613151 1.589555 1.373261 1.472712 1.120501 1.559603 2.392953 2.120478 1.580186 1.948505 1.234943 1.295042 1.223448 1.562809 1.402732 1.356891 1.206757 1.224031 1.888430 2.005644 1.391675 2.322648 1.459464 1.865000 2.169012 2.213075 2.355029 2.288189 2.041244 2.622897 2.208584 1.803287 1.400157 2.367118 2.739663 2.727642 2.439568 1.625111 2.379091 1.467745 1.666348 1.127896 1.715609 1.351761 1.884109 1.334328 1.170670 1.594570 2.389944 1.315995 1.396244 1.304367 1.260492 1.101065 1.502648 1.512244 1.323984 1.205635 1.119184 1.342830 1.294021 1.428648 1.237048 1.218398 1.329570 1.428404 1.257133 1.216241 1.567790 2.446375 1.430597 1.461175 1.386244 1.634894 1.421545 1.741053 1.747448 1.991284 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1.17445 0.81443 0.79279 0.13528 0.83512 0.87090 0.80159 0.18228 0.09199 0.14821 1.17418 0.81433 0.72336 0.73407 0.90398 0.89534 0.93616 0.19243 0.18355 0.23999 0.50885 0.26110 0.51366 0.24130 0.50858 0.24384 0.50515 0.21115 0.50873 0.28322 0.50565 0.19783 0.50754 0.20561 0.50786 0.18714 0.51398 0.23729 0.51388 0.23941 0.48030 0.15214 0.48562 0.16003 0.50957 0.26095 0.50886 0.26158 0.50482 0.24591 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S O O O O N 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 H H H 0.903208 -0.513383 -0.524258 -0.236098 -0.235521 -0.356257 -0.398813 -0.342568 -0.370611 -0.085948 0.250863 -0.678366 -0.241319 -0.249617 0.194939 -0.200135 0.439526 -0.379815 -0.359783 0.152938 -0.797406 0.230042 0.245032 0.247581 0.283698 0.208051 0.296515 0.286849 0.304998 0.248732 0.246711 0.367556 0.354346 0.229480 0.229558 0.249273 0.00000 1.79561635e+00 -2.37371550e+00 1.16119061e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.5640 -6.0334 2.9515 8.1205 -123.5218 -145.9356 -127.2301 -19.1736 -1.1637 2.7414 8.7073 -13.7064 4.9991 -19.1736 -1.1637 2.7414 1.9266 -9.4721 -109.5540 17.1851 -39.8278 -31.4861 -24.2860 -12.2664 -18.7772 2.1127 -4524.7209 -3544.4601 -852.7626 62.9979 324.6446 -138.6800 -233.9299 240.7902 -169.7980 -1473.0289 -902.8565 -658.9555 -59.0746 14.3011 51.0557 0 -1366.1761408 6.905E-9 8.867E-5 6.4737001,-10.1903745,3.7166744,-14.2551395,-0.8651635,2.0381647 C01 [X(C13H15N3O4S1)] 1.7956164 -2.3737155 1.1611906 @ 0.000105913 0.000084802 -0.000160244 0.000005215 -0.000010610 0.000206975 -0.000049649 -0.000004369 -0.000058765 0.000029960 -0.000181196 -0.000023145 0.000017324 0.000054265 -0.000050421 -0.000156767 -0.000124293 0.000298128 0.000108707 -0.000066085 -0.000028239 0.000099002 0.000035018 -0.000013463 0.000095250 0.000158596 -0.000398853 -0.000109000 0.000151379 0.000044420 -0.000102753 -0.000027377 -0.000144277 0.000009856 0.000051458 0.000019871 0.000106943 -0.000094112 -0.000052210 0.000047929 -0.000080043 -0.000005066 -0.000026002 0.000346122 0.000110603 -0.000021919 -0.000120014 -0.000033867 0.000040366 -0.000059586 -0.000010143 -0.000065864 0.000060503 0.000025941 -0.000051036 0.000046645 -0.000008518 -0.000154478 -0.000117229 0.000075355 0.000015935 -0.000032114 -0.000014141 0.000033353 -0.000132373 0.000110788 -0.000013522 -0.000016978 0.000062134 0.000058219 -0.000022523 -0.000016735 0.000029204 0.000013235 0.000028529 0.000022537 0.000001265 0.000019013 -0.000022369 0.000012560 0.000000058 0.000014239 -0.000011475 0.000011195 -0.000013029 0.000050486 0.000032307 -0.000006176 -0.000001567 -0.000017369 0.000000463 -0.000001018 0.000010815 -0.000026482 0.000009790 -0.000015797 0.000012603 0.000008551 0.000004652 -0.000012406 0.000014115 -0.000010807 -0.000013348 0.000005338 -0.000003346 -0.000008218 -0.000001168 0.000004621 294.2217999999998 AuxInfo=1/0/N:12,21,9,18,19,13,14,16,17,10,11,15,20,8,7,6,4,5,2,3,1/E:(4,5)(6,7)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1,20.1/rA:36SO1O1O1O1NNNCC3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;;s6;s1;s6;s9;s10;s10;s4s7s11;s8s11;;s13s17;s14s17;s5s7s8;s17;s9;s9;s12;s12;s12;s13;s14;s16;s18;s19;s7;s8;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000236130 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C13H15N3O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 294.2217999999998 0 1 AuxInfo=1/0/N:12,21,9,18,19,13,14,16,17,10,11,15,20,8,7,6,4,5,2,3,1/E:(4,5)(6,7)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1,20.1/rA:36SO1O1O1O1NNNCC3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;;s6;s1;s6;s9;s10;s10;s4s7s11;s8s11;;s13s17;s14s17;s5s7s8;s17;s9;s9;s12;s12;s12;s13;s14;s16;s18;s19;s7;s8;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8182.inp" -scrdir="/scratch/" chk=000236130-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 000236130 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 32 16 16 16 16 14 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 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000534 0.000111 0.099381 0.028551 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.398282e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1875.3868905685 248 576 248 81 81 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 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.2217999999998 AuxInfo=1/0/N:12,21,9,18,19,13,14,16,17,10,11,15,20,8,7,6,4,5,2,3,1/E:(4,5)(6,7)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1,20.1/rA:36SO1O1O1O1NNNCC3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;;s6;s1;s6;s9;s10;s10;s4s7s11;s8s11;;s13s17;s14s17;s5s7s8;s17;s9;s9;s12;s12;s12;s13;s14;s16;s18;s19;s7;s8;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.636263 0.000000 1.630751 2.851862 0.000000 4.257538 4.059971 5.366956 0.000000 6.543002 6.395458 8.075261 4.674331 0.000000 2.031318 3.082073 2.914188 3.080209 5.586171 0.000000 4.940397 4.772516 6.384841 2.320126 2.356050 3.794864 0.000000 4.669276 4.988047 6.091532 4.100041 2.345899 3.679911 2.339511 0.000000 2.885564 3.798944 3.140352 3.099665 6.615881 1.503956 4.554449 4.937727 0.000000 1.887849 2.817309 2.849432 5.425039 6.281362 3.012189 5.320045 4.221488 4.293514 0.000000 2.872372 3.411887 4.144725 2.464005 4.184873 1.410024 2.449943 2.438479 2.554747 3.402456 0.000000 3.200764 3.559899 3.319676 3.084270 7.306925 2.626202 5.056206 5.913538 1.544777 4.977772 3.487872 0.000000 2.833220 3.032902 4.048026 5.714039 5.776521 3.918345 5.192954 4.026872 5.297568 1.403466 3.853437 5.853303 0.000000 2.841892 4.096351 3.171876 6.410130 7.093653 3.607472 6.277403 4.857983 4.762939 1.405023 4.182383 5.673741 2.471223 0.000000 3.864236 3.853716 5.172544 1.259755 3.702599 2.582690 1.431987 2.845769 3.169226 4.638812 1.489880 3.632896 4.835373 5.587457 0.000000 3.496353 4.134717 4.803924 3.661086 3.613406 2.382328 2.721932 1.380971 3.722643 3.230852 1.393563 4.813509 3.456276 3.815102 2.468886 0.000000 4.691615 5.363763 5.405816 7.750664 6.980277 5.479438 6.937815 5.090892 6.861675 2.804693 5.503948 7.733504 2.468373 2.469564 6.721942 4.651958 0.000000 4.148906 4.430534 5.185234 6.927886 6.161744 5.076566 6.072479 4.492921 6.507346 2.413016 4.915133 7.196004 1.413527 2.835977 5.933471 4.179079 1.420261 0.000000 4.153366 5.207519 4.540166 7.505650 7.398767 4.842194 7.012703 5.243323 6.083618 2.412476 5.173673 7.051053 2.834709 1.412309 6.553943 4.476954 1.422279 2.445280 0.000000 5.369380 5.339473 6.869235 3.651136 1.257577 4.330753 1.399751 1.414261 5.371283 5.249521 2.927655 6.103506 4.930651 6.079560 2.554476 2.465949 6.307127 5.512107 6.549710 0.000000 6.208131 6.824152 6.863855 9.135594 7.792493 6.931938 8.108942 6.096496 8.322942 4.321876 6.869424 9.240693 3.858632 3.857157 8.050409 5.873770 1.517499 2.554426 2.552920 7.301582 0.000000 3.848657 4.656258 4.228808 2.839301 6.320970 2.085591 4.260565 4.832672 1.107024 5.078705 2.639825 2.180032 5.990760 5.508444 2.971461 3.769984 7.482177 7.136992 6.740675 5.125636 8.893107 0.000000 3.156595 4.365122 2.885967 4.199736 7.471881 2.090366 5.535970 5.607370 1.104530 4.427387 3.355125 2.176075 5.622450 4.593678 4.195422 4.299524 6.892037 6.744784 5.922767 6.222719 8.321584 1.789951 0.000000 2.796196 3.103801 2.603273 3.888783 7.883118 2.962806 5.714103 6.375610 2.198948 4.664881 3.990250 1.103147 5.573049 5.365987 4.318319 5.217523 7.461079 6.929902 6.764907 6.674118 8.975559 3.103689 2.506948 0.000000 3.490130 3.401333 4.007035 2.280956 6.732179 2.913586 4.417547 5.641385 2.196610 5.220659 3.347623 1.099116 5.862769 6.119701 3.068499 4.731547 7.945514 7.234909 7.441328 5.595181 9.444814 2.549637 3.098468 1.803826 0.000000 4.230337 4.626579 4.081240 3.717727 8.122870 3.529454 5.831941 6.800673 2.163279 5.992579 4.390088 1.106279 6.930806 6.570815 4.430690 5.712048 8.727800 8.257079 7.959328 6.939106 10.227375 2.469355 2.497311 1.780805 1.791366 0.000000 2.929632 2.529247 4.330201 5.267988 5.454745 4.052211 4.778128 4.046046 5.357977 2.169932 3.814206 5.683463 1.095180 3.452063 4.488230 3.635551 3.470615 2.200225 3.929253 4.655252 4.752245 6.028998 5.858646 5.416099 5.505999 6.787667 0.000000 2.951614 4.445626 2.773675 6.529488 7.715330 3.514598 6.686326 5.416741 4.395560 2.175507 4.384388 5.361459 3.454398 1.094561 5.826999 4.220410 3.468920 3.930093 2.194717 6.625544 4.745631 5.163997 3.990445 5.043449 5.983558 6.134053 4.340392 0.000000 3.468606 4.425105 4.565968 4.591861 4.460084 2.583740 3.811677 2.114982 3.965903 2.789606 2.156275 5.199820 3.217454 3.008690 3.471097 1.091753 3.906822 3.738815 3.562344 3.422394 5.106673 4.141956 4.276213 5.476528 5.322490 6.080495 3.719780 3.399725 0.000000 5.004393 5.001780 6.137609 7.417954 6.132496 5.919676 6.346985 4.822494 7.367638 3.408218 5.576250 7.979412 2.171599 3.931974 6.412111 4.791746 2.180153 1.096037 3.439846 5.677983 2.759273 7.953405 7.697466 7.729776 7.900745 9.064331 2.531523 5.025983 4.499944 0.000000 5.012152 6.192129 5.150711 8.359191 8.212429 5.561243 7.885173 6.021444 6.694788 3.408351 5.979053 7.747537 3.930858 2.170753 7.410163 5.249598 2.181545 3.439319 1.096198 7.382734 2.755083 7.314705 6.384463 7.466875 8.236056 8.579439 5.025268 2.524136 4.239106 4.346846 0.000000 5.731488 5.365332 7.160309 2.486671 2.566735 4.638335 1.025794 3.266837 5.209683 6.237375 3.371378 5.502211 6.043102 7.254811 2.087883 3.747698 7.874979 6.935103 8.002092 2.064432 9.024796 4.840270 6.246971 6.205933 4.716683 6.190445 5.509153 7.660737 4.837274 7.122897 8.893349 0.000000 5.330306 5.710651 6.710134 5.120631 2.532208 4.479991 3.256536 1.021982 5.795431 4.544419 3.360059 6.845296 4.217265 5.005226 3.867528 2.098777 4.815058 4.353098 5.112952 2.067600 5.607536 5.707689 6.364495 7.257422 6.626251 7.737597 4.374514 5.646788 2.406646 4.581297 5.812514 4.099307 0.000000 6.708201 7.135087 7.556932 9.266020 7.412755 7.359392 8.011097 5.993007 8.812044 4.847734 7.094275 9.703870 4.106399 4.630222 8.139489 6.016673 2.181797 2.706795 3.443895 7.086847 1.103482 9.319719 8.929832 9.495048 9.793129 10.726234 4.830639 5.596664 5.383922 2.489623 3.774583 8.868321 5.403154 0.000000 6.711439 7.516698 7.265411 9.543483 8.108886 7.208356 8.486154 6.337994 8.558482 4.847130 7.175088 9.610573 4.611297 4.126234 8.425902 6.101450 2.181911 3.418303 2.737978 7.623806 1.104043 9.057691 8.469324 9.407770 9.886016 10.544398 5.574166 4.855563 5.223990 3.735188 2.548845 9.435443 5.770528 1.788571 0.000000 6.648024 7.204804 7.146452 9.885845 8.767209 7.613248 8.992058 7.079235 8.952253 4.808498 7.671559 9.773508 4.362502 4.315344 8.859556 6.781759 2.170274 3.106292 3.040870 8.255541 1.107113 9.611885 8.895003 9.395689 10.013634 10.756536 5.217910 5.144341 6.018237 3.236687 3.122251 9.895518 6.646891 1.779867 1.778845 0.000000 C13H15N3O4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.2217999999998 AuxInfo=1/0/N:12,21,9,18,19,13,14,16,17,10,11,15,20,8,7,6,4,5,2,3,1/E:(4,5)(6,7)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1,20.1/rA:36SO1O1O1O1NNNCC3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;;s6;s1;s6;s9;s10;s10;s4s7s11;s8s11;;s13s17;s14s17;s5s7s8;s17;s9;s9;s12;s12;s12;s13;s14;s16;s18;s19;s7;s8;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3476056 0.2420982 0.1620069 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= 12880 NPrTT= 65465 LenC2= 11340 LenP2D= 35645. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 8.29D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 240 241 241 241 241 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1365.38126830678 -1364.18289046929 1.198377837492 -1365.34019688884 -1.157306419552 -1365.73909339515 -0.398896506308 -1366.08394350310 -0.344850107951 -1366.14300597142 -0.059062468325 -1366.15215935147 -0.009153380047 -1366.17274222182 -0.020582870348 -1366.17568232467 -0.002940102856 -1366.17600616324 -0.000323838564 -1366.17615952479 -0.000153361554 -1366.17617411390 -0.000014589107 -1366.17617625059 -0.000002136693 -1366.17604478063 0.000131469958 -1366.17604520572 -0.000000425091 -1366.17604498439 0.000000221334 -1366.17604551401 -0.000000529620 -1366.17604564726 -0.000000133251 -1366.17604565909 -0.000000011827 -1366.17604566011 -0.000000001020 -1366.17604566028 -0.000000000175 -1366.17604566028 0.000000000003 -1366.17604566030 -0.000000000022 -1366.17604566 23 1.360597779119e+03 -6.956160539940e+03 2.353999824592e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604644. IVT= 206518 IEndB= 206518 NGot= 939524096 MDV= 462638453 LenX= 462638453 LenY= 462576508 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= 30876 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523484 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484408904. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.35D-14 1.00D-09 XBig12= 9.94D+02 2.03D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.35D-14 1.00D-09 XBig12= 4.28D+02 3.82D+00. 108 vectors produced by pass 2 Test12= 1.35D-14 1.00D-09 XBig12= 2.20D+00 1.80D-01. 108 vectors produced by pass 3 Test12= 1.35D-14 1.00D-09 XBig12= 1.31D-03 3.67D-03. 89 vectors produced by pass 4 Test12= 1.35D-14 1.00D-09 XBig12= 3.25D-07 3.87D-05. 13 vectors produced by pass 5 Test12= 1.35D-14 1.00D-09 XBig12= 2.38D-11 5.87D-07. 3 vectors produced by pass 6 Test12= 1.35D-14 1.00D-09 XBig12= 3.82D-15 5.74D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 537 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 248.784 16.070 247.486 -11.613 9.066 147.258 433.470 32.286 613.591 -44.248 6.270 376.244 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3375.100S 2017-12-16T14:39:31.000+01:00 -88.28597 -18.77327 -18.76826 -18.76807 -18.76642 -14.09419 -14.07243 -14.04633 -10.07134 -10.03916 -9.99801 -9.97814 -9.96756 -9.95359 -9.94645 -9.94513 -9.93997 -9.93941 -9.93518 -9.91873 -9.86975 -7.87758 -5.89774 -5.89576 -5.89424 -1.01061 -0.97876 -0.96690 -0.92337 -0.87868 -0.87090 -0.85469 -0.81903 -0.74261 -0.73571 -0.71274 -0.67593 -0.66424 -0.64545 -0.63042 -0.61618 -0.58581 -0.57396 -0.55219 -0.53434 -0.52312 -0.49479 -0.48809 -0.45974 -0.45260 -0.44785 -0.43831 -0.43367 -0.42224 -0.41082 -0.41028 -0.40204 -0.39844 -0.39346 -0.39062 -0.37969 -0.37031 -0.36761 -0.35790 -0.35119 -0.34636 -0.34219 -0.33355 -0.32074 -0.30428 -0.27092 -0.26521 -0.26408 -0.26216 -0.25816 -0.25286 -0.24595 -0.24188 -0.23832 -0.22997 -0.20042 -0.12685 -0.09212 -0.08415 -0.07372 -0.05226 -0.02572 -0.00929 0.01246 0.01472 0.04601 0.06089 0.06272 0.07224 0.08444 0.08926 0.09405 0.11121 0.11291 0.12010 0.12110 0.12738 0.13198 0.13324 0.13788 0.15242 0.15557 0.15901 0.16998 0.17337 0.17555 0.18754 0.19145 0.20113 0.20899 0.21080 0.22095 0.22671 0.23117 0.24118 0.24987 0.25251 0.26390 0.26813 0.28721 0.28926 0.29268 0.29565 0.30059 0.30264 0.30972 0.31516 0.32113 0.32598 0.33439 0.34067 0.34980 0.35035 0.35664 0.36097 0.36380 0.37761 0.38316 0.39164 0.39645 0.40035 0.41087 0.43131 0.44045 0.45796 0.46580 0.46943 0.47642 0.49192 0.49499 0.49908 0.50805 0.51947 0.53097 0.54061 0.57161 0.58616 0.59246 0.59367 0.60165 0.60596 0.61956 0.63306 0.66180 0.68009 0.69853 0.70947 0.71391 0.72670 0.73095 0.73728 0.75208 0.76761 0.77751 0.78463 0.79446 0.79856 0.80700 0.80976 0.82039 0.84628 0.86600 0.86976 0.89342 0.89913 0.91784 0.91873 0.92888 0.95161 0.96655 0.97512 0.99185 1.01136 1.01508 1.03342 1.04273 1.05715 1.07654 1.09726 1.09894 1.12452 1.14486 1.15800 1.17283 1.20563 1.23728 1.24760 1.25226 1.30071 1.32749 1.34047 1.39761 1.42781 1.43747 1.46776 1.59743 1.64445 1.70845 5.10868 5.14582 5.21352 7.43025 22.26285 22.29898 22.37015 22.50073 22.52433 22.53315 22.54507 22.58595 22.62140 22.63011 22.65168 22.67379 22.74824 31.40787 31.44184 31.53739 41.43366 41.44389 41.50733 41.54552 191.67527 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S O O O O N 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 H H H 0.903174 -0.513417 -0.524226 -0.236035 -0.235516 -0.356369 -0.398672 -0.342453 -0.370398 -0.085530 0.250992 -0.678338 -0.241338 -0.250103 0.194710 -0.200222 0.439592 -0.379658 -0.359837 0.152820 -0.797429 0.230006 0.245008 0.247567 0.283698 0.208029 0.296499 0.286883 0.304957 0.248746 0.246714 0.367545 0.354336 0.229475 0.229537 0.249254 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S O O O O N N N C C C C C C C C C C C C C 0.903174 -0.513417 -0.524226 -0.236035 -0.235516 -0.356369 -0.031127 0.011883 0.104616 -0.085530 0.250992 0.060955 0.055161 0.036781 0.194710 0.104735 0.439592 -0.130913 -0.113123 0.152820 -0.089163 0.00000 2.18842669e+00 1.62931160e+00 -1.66227850e+00 2.48783999e+02 1.60697801e+01 2.47485621e+02 -1.16127398e+01 9.06551218e+00 1.47257541e+02 -15.2541 -4.6038 -0.0011 0.0012 0.0014 6.0052 19.0967 35.1062 35.7809 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.5302 35.0504 35.6256 38.2570 46.9705 60.8201 86.4554 116.9223 123.6172 145.9421 154.0440 161.8080 165.4569 184.8727 211.4852 224.5349 229.4597 281.5826 295.8547 304.0844 363.2271 372.3888 384.4252 401.1885 408.8354 423.6891 457.7323 470.2343 496.4210 513.3818 524.6423 585.8684 605.4332 621.3127 646.5318 678.5622 699.9847 709.5542 736.4982 750.8988 776.1534 782.7621 796.4969 802.9187 828.3394 856.1708 888.0774 908.3909 928.3740 940.3586 963.8324 984.8376 989.8549 995.1821 1030.0403 1048.5887 1051.7858 1085.5593 1102.1195 1117.0254 1146.2692 1172.3919 1183.4749 1216.0870 1253.4445 1286.8546 1295.8577 1303.6500 1344.8241 1357.4219 1371.7946 1378.2863 1389.3157 1391.2093 1400.9761 1443.1895 1445.1901 1471.3729 1473.0577 1474.0908 1478.2729 1482.7366 1580.4908 1592.1981 1593.1367 1633.5808 1682.5942 2981.8528 2994.7548 2999.3685 3060.5257 3063.8210 3085.3738 3092.1950 3135.1497 3136.5949 3138.3898 3158.6418 3164.2003 3194.2813 3516.9386 3558.4904 6.4051 1.2170 6.4018 3.1844 4.3446 5.0935 1.8388 5.2151 5.3254 6.3526 4.8363 7.1548 6.1664 3.7210 5.1546 1.8374 6.7816 4.4511 3.7252 4.6788 9.9884 4.0489 7.0556 4.8647 2.9055 6.5755 4.7994 4.9699 4.5337 3.5306 7.7144 6.0102 4.9865 6.9523 1.3413 4.7327 2.1328 3.3765 4.5515 3.0400 5.0231 2.0349 2.4153 3.5199 1.3608 1.2439 2.8872 1.4871 9.8403 3.5606 1.3055 1.4054 1.4462 4.4448 4.7854 1.6005 2.4803 1.7847 2.2137 1.2930 2.9864 2.0124 1.1439 3.0662 1.6208 2.0739 1.2694 1.8067 1.4572 2.8960 1.6754 5.5707 3.0615 1.1973 1.2218 1.7815 1.2331 1.0879 2.2534 1.0876 1.0423 1.0509 5.2425 6.8622 5.9421 7.5019 5.5287 1.0387 1.0425 1.0555 1.1035 1.0952 1.0965 1.1001 1.0891 1.0893 1.1001 1.0958 1.0965 1.0946 1.0771 1.0787 0.0013 0.0009 0.0048 0.0027 0.0056 0.0111 0.0081 0.0420 0.0479 0.0797 0.0676 0.1104 0.0995 0.0749 0.1358 0.0546 0.2104 0.2079 0.1921 0.2549 0.7764 0.3308 0.6143 0.4613 0.2861 0.6955 0.5925 0.6475 0.6583 0.5482 1.2511 1.2154 1.0769 1.5812 0.3303 1.2839 0.6157 1.0016 1.4546 1.0099 1.7829 0.7346 0.9028 1.3370 0.5501 0.5372 1.3416 0.7230 4.9969 1.8551 0.7146 0.8031 0.8349 2.5936 2.9914 1.0368 1.6166 1.2392 1.5843 0.9506 2.3119 1.6297 0.9439 2.6717 1.5003 2.0235 1.2559 1.8091 1.5528 3.1440 1.8575 6.2351 3.4816 1.3653 1.4129 2.1861 1.5174 1.3877 2.8809 1.3924 1.3420 1.3613 7.7156 10.2496 8.8859 11.7952 9.2221 5.4414 5.5085 5.5947 6.0900 6.0574 6.1502 6.1974 6.3074 6.3140 6.3840 6.4413 6.4681 6.5805 7.8492 8.0479 0.7710 0.0402 0.0512 3.3339 0.4227 0.5973 1.3786 1.2770 4.0255 10.5305 2.5768 3.9169 7.6726 1.4781 8.9851 0.3230 7.1209 3.4307 4.4455 3.2262 27.2900 6.1038 17.0520 7.0203 0.6262 34.1490 14.0688 29.7028 37.7537 80.4303 4.4251 33.7485 21.0743 0.3579 69.2886 10.7675 1.9183 0.4420 20.5910 30.2153 5.7609 99.4702 93.5939 43.1244 29.5934 0.9209 6.7472 7.2271 63.6993 10.6909 0.5706 0.5603 0.9295 1.6295 12.0515 28.8183 22.3619 13.4188 4.2155 8.3276 25.2161 49.7367 13.7393 7.4160 25.1343 45.0691 2.6539 60.7122 42.7130 92.8537 32.8152 0.1171 10.6851 49.1618 17.6138 33.3394 4.6698 16.4585 19.3194 14.7294 12.4745 9.9583 22.4255 0.7674 11.7948 332.5271 788.3398 22.0712 30.9299 21.5261 20.2782 15.3744 21.1275 14.3090 13.3420 5.7034 2.9542 4.4429 7.1746 2.0453 66.4581 87.1620 16 8 8 8 8 7 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 1 1 1 -0.01 -0.07 -0.05 0.00 -0.18 -0.02 0.02 -0.04 -0.13 0.09 0.06 0.16 0.19 0.01 -0.10 -0.04 -0.05 0.01 0.13 0.03 0.02 0.08 -0.05 -0.13 -0.09 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