Gaussian 09 GINC-KIMIK2073 CBGUSER 000296050 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 230.22089999999992 0 1 AuxInfo=1/0/N:11,12,7,8,17,15,16,13,14,4,5,10,9,6,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,13.3/rA:40SONCCCCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s1;s3;s3;s6;s2s6;s7;s8;s9;s9;s13;s14;s15s16;s4;s4;s5;s5;s6;s7;s7;s8;s8;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9503.inp" -scrdir="/scratch/" chk=000296050.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000296050 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 32 16 14 12 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 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 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 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 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 R38 R39 R40 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 5 6 10 40 4 7 8 5 18 19 20 21 9 10 22 11 23 24 12 25 26 13 14 27 28 29 30 31 32 33 34 15 35 16 36 17 37 17 38 39 1.8167 1.8335 1.4339 0.9764 1.5005 1.5009 1.5025 1.5283 1.1116 1.1202 1.1091 1.1067 1.5028 1.5297 1.1177 1.5294 1.1112 1.1143 1.5293 1.1131 1.1115 1.4069 1.4024 1.1092 1.1143 1.0951 1.0987 1.0951 1.0946 1.0988 1.096 1.3962 1.0901 1.3981 1.093 1.3991 1.0886 1.3971 1.0888 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A64 A65 A66 A67 A68 A69 A70 A71 5 10 4 4 7 3 3 3 5 5 18 1 1 1 4 4 20 1 1 1 9 9 10 3 3 3 11 11 23 3 3 3 12 12 25 6 6 13 2 2 2 6 6 27 7 7 7 29 29 30 8 8 8 32 32 33 9 9 15 9 9 16 13 13 17 14 14 17 15 15 16 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 6 40 7 8 8 5 18 19 18 19 19 4 20 21 20 21 21 9 10 22 10 22 22 11 23 24 23 24 24 12 25 26 25 26 26 13 14 14 6 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 15 35 35 16 36 36 17 37 37 17 38 38 16 39 39 103.8904 111.1268 111.662 111.0066 111.2688 108.0318 113.2381 109.0213 110.8519 109.6194 106.028 110.329 106.4178 111.6918 111.5152 110.9697 105.7545 104.993 106.3728 109.937 116.5245 108.9134 109.8628 110.1943 112.8238 108.0025 110.253 108.8889 106.5196 109.8828 108.4429 112.7741 108.9734 110.2036 106.4314 118.8903 121.8645 119.2291 112.3964 102.5873 108.1322 112.8917 111.2134 109.1933 110.9422 110.7774 112.2533 107.7975 107.6946 107.1751 111.0767 110.8474 112.0367 107.9742 107.9185 106.7871 120.2449 120.4022 119.3515 120.2662 120.2949 119.4287 120.2781 119.7847 119.9372 120.318 119.6326 120.0493 119.6544 120.1253 120.2201 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D86 D87 D88 D89 D90 D91 D92 D93 6 6 6 5 5 5 40 40 40 7 7 7 8 8 8 4 4 4 8 8 8 4 4 4 7 7 7 3 3 3 18 18 18 19 19 19 1 1 10 10 22 22 1 1 1 9 9 9 22 22 22 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 6 6 14 14 6 6 13 13 9 9 35 35 9 9 36 36 13 13 37 37 14 14 38 38 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 5 5 5 6 6 6 10 10 10 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 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 17 17 17 17 17 17 17 17 4 20 21 9 10 22 6 27 28 5 18 19 5 18 19 11 23 24 11 23 24 12 25 26 12 25 26 1 20 21 1 20 21 1 20 21 13 14 13 14 13 14 2 27 28 2 27 28 2 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 15 35 15 35 16 36 16 36 17 37 17 37 17 38 17 38 16 39 16 39 15 39 15 39 -84.8665 154.009 39.0583 -153.9228 81.9838 -36.9157 50.4542 171.995 -72.6911 -152.8224 84.0045 -33.7619 82.3848 -40.7883 -158.5546 74.2117 -49.4968 -166.9576 -161.1418 75.1497 -42.311 -159.6717 -40.6549 76.9519 75.3139 -165.6693 -48.0624 174.8203 -67.1427 50.4795 -60.5682 57.4688 175.091 56.14 174.177 -68.2008 57.1812 -124.2875 174.5568 -6.9118 -60.5235 118.0078 179.8946 64.4357 -58.7048 63.2794 -52.1795 -175.3199 -61.1573 -176.6162 60.2433 168.5688 48.8831 -70.8855 -66.2434 174.071 54.3024 50.2812 -69.4044 170.827 170.9257 50.8829 -68.2966 52.235 -67.8078 173.0127 -64.2044 175.7528 56.5733 179.6395 -0.78 1.0689 -179.3507 -179.5311 -0.6997 -1.0046 177.8268 -0.4075 179.5217 -179.9924 -0.0631 0.2794 -179.8159 -178.5621 1.3426 -0.3275 179.8156 179.7434 -0.1135 0.3923 -179.7509 -179.5119 0.3448 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 214 240 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 40 40 40 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= 11628 NPrTT= 57041 LenC2= 10119 LenP2D= 31582. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 9.37D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 214 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00125 0.00218 0.00325 0.00345 0.00377 0.00388 0.00445 0.00577 0.00664 0.00820 0.01027 0.01535 0.01584 0.02037 0.02078 0.02096 0.02112 0.02116 0.02121 0.02124 0.02134 0.03985 0.04057 0.04302 0.04589 0.04946 0.05118 0.05241 0.05380 0.05425 0.05488 0.05503 0.05563 0.05615 0.05639 0.05820 0.06062 0.08805 0.09196 0.09378 0.09422 0.11513 0.12038 0.12764 0.12832 0.12925 0.13528 0.14192 0.15400 0.15884 0.15985 0.15996 0.16000 0.16002 0.16007 0.16012 0.16023 0.16064 0.16080 0.16185 0.17963 0.18961 0.19164 0.19733 0.21387 0.21783 0.22005 0.22046 0.22195 0.22797 0.23253 0.24090 0.24258 0.24808 0.28189 0.29492 0.29547 0.29776 0.30065 0.31121 0.31326 0.31773 0.32067 0.32226 0.32293 0.32373 0.32400 0.32490 0.32537 0.32608 0.32814 0.32876 0.33080 0.33827 0.33867 0.34074 0.34165 0.34239 0.34290 0.34575 0.34839 0.34960 0.35021 0.35305 0.36132 0.38989 0.41273 0.41845 0.42724 0.45405 0.45835 0.46179 0.48969 0.51995 RFO step: Lambda=-8.48417515D-08. 1 2 0.00097763 0.00000062 0.00000026 0.00000011 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 R38 R39 R40 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 A64 A65 A66 A67 A68 A69 A70 A71 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 D86 D87 D88 D89 D90 D91 D92 D93 3.58738 3.66290 2.78325 1.87196 2.80479 2.80974 2.81326 2.91227 2.10913 2.08795 2.08660 2.08504 2.87671 2.91413 2.09505 2.91199 2.11568 2.08831 2.91152 2.09024 2.11531 2.68420 2.67881 2.08260 2.09511 2.09009 2.08597 2.08979 2.09020 2.08589 2.08843 2.66424 2.07344 2.67231 2.06662 2.67519 2.07095 2.66929 2.07098 2.07091 1.76196 1.90876 1.98614 1.96801 1.97796 1.93226 1.96252 1.89778 1.90870 1.90196 1.85836 1.99239 1.81584 1.89742 1.93693 1.93217 1.88294 1.90705 1.88113 1.80395 2.03050 1.90971 1.91764 1.97156 1.94556 1.87835 1.91588 1.89140 1.85626 1.97399 1.88103 1.94046 1.89323 1.91695 1.85324 2.07685 2.13678 2.06953 1.98252 1.82622 1.93393 1.93361 1.90527 1.87874 1.92818 1.92179 1.95341 1.89873 1.87571 1.88434 1.92716 1.92181 1.95429 1.89881 1.87720 1.88289 2.11207 2.08080 2.09012 2.10345 2.09569 2.08366 2.09433 2.09308 2.09577 2.10192 2.08751 2.09372 2.08501 2.09862 2.09955 -1.39610 2.77342 0.77035 -2.34425 1.71751 -0.31230 0.93444 3.04541 -1.21767 -2.50990 1.63250 -0.42095 1.48916 -0.65164 -2.70508 1.30140 -0.86554 -2.89467 -2.70257 1.41368 -0.61545 -2.66116 -0.56848 1.45580 1.33378 -2.85671 -0.83244 -3.06987 -1.02478 1.06561 -0.89808 1.14701 -3.04578 1.12687 -3.11123 -1.02083 1.25858 -1.87554 -2.89046 0.25860 -0.70496 2.44410 3.11969 1.07016 -0.99578 0.97201 -1.07753 3.13972 -1.20947 3.02418 0.95825 3.12009 1.02239 -1.07363 -0.97998 -3.07768 1.10948 1.04050 -1.05720 3.12996 3.11477 1.01761 -1.07718 1.02908 -1.06808 3.12031 -0.98939 -3.08655 1.10184 -3.12871 -0.00858 0.00570 3.12584 3.12372 -0.04748 -0.01043 3.10156 0.00238 3.13951 -3.11764 0.01949 0.00716 3.13945 -3.10503 0.02726 -0.00580 3.13892 3.14026 0.00180 0.00108 3.13954 -3.13118 0.00728 0.00005 0.00005 0.00000 0.00000 0.00003 0.00003 0.00003 -0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00003 -0.00001 0.00002 -0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00006 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00001 0.00003 0.00002 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00002 -0.00003 0.00000 0.00002 -0.00002 0.00000 -0.00005 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00003 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00004 0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 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 0.00011 0.00009 0.00000 -0.00003 0.00011 0.00010 0.00013 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00004 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00004 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00005 0.00006 -0.00009 -0.00013 -0.00001 -0.00002 -0.00004 0.00008 -0.00008 0.00007 0.00000 0.00010 -0.00011 -0.00009 -0.00004 0.00015 -0.00004 -0.00016 0.00010 0.00000 -0.00005 0.00009 0.00003 -0.00008 0.00002 -0.00001 0.00007 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-0.00004 0.00000 0.00004 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00000 0.00003 0.00003 0.00008 0.00003 -0.00015 -0.00008 -0.00108 -0.00097 -0.00102 -0.00076 -0.00075 -0.00075 -0.00072 -0.00071 -0.00071 -0.00134 -0.00107 -0.00115 -0.00142 -0.00116 -0.00124 -0.00021 -0.00022 -0.00018 -0.00010 -0.00011 -0.00006 0.00063 0.00062 0.00076 0.00051 0.00051 0.00064 0.00077 0.00077 0.00090 -0.00079 -0.00083 -0.00069 -0.00073 -0.00073 -0.00076 0.00032 0.00024 0.00027 0.00010 0.00002 0.00005 0.00021 0.00012 0.00015 0.00068 0.00063 0.00072 0.00040 0.00034 0.00043 0.00057 0.00051 0.00060 0.00060 0.00058 0.00062 0.00068 0.00067 0.00071 0.00048 0.00046 0.00050 -0.00012 -0.00010 -0.00009 -0.00007 0.00005 0.00005 0.00002 0.00002 0.00010 0.00003 0.00008 0.00001 0.00004 0.00006 0.00004 0.00006 -0.00004 -0.00004 0.00003 0.00002 -0.00003 -0.00003 -0.00005 -0.00005 0.00029 0.00031 0.00004 -0.00003 0.00014 0.00016 0.00017 -0.00008 -0.00005 0.00002 -0.00002 -0.00002 -0.00004 -0.00011 0.00000 -0.00011 -0.00006 0.00002 -0.00009 0.00002 -0.00005 0.00005 -0.00001 0.00002 -0.00005 0.00001 -0.00001 0.00003 0.00001 0.00001 0.00001 -0.00004 0.00003 0.00004 -0.00002 0.00005 0.00000 0.00000 0.00000 0.00001 0.00007 0.00003 -0.00018 -0.00017 0.00004 -0.00022 -0.00010 -0.00003 0.00006 0.00023 0.00008 0.00004 -0.00009 -0.00025 -0.00002 0.00032 -0.00003 0.00000 0.00002 -0.00006 0.00004 -0.00004 0.00003 -0.00030 -0.00006 0.00009 0.00005 0.00021 0.00004 -0.00014 -0.00009 -0.00009 0.00009 0.00013 0.00012 -0.00011 0.00011 0.00000 0.00008 -0.00002 -0.00009 0.00000 0.00004 -0.00002 0.00008 0.00000 -0.00012 0.00005 0.00008 -0.00009 0.00001 0.00007 -0.00004 -0.00002 0.00005 -0.00007 0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00003 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00070 0.00077 0.00095 0.00018 0.00011 0.00010 -0.00138 -0.00134 -0.00142 -0.00108 -0.00093 -0.00095 -0.00082 -0.00066 -0.00068 -0.00071 -0.00050 -0.00058 -0.00108 -0.00088 -0.00095 -0.00061 -0.00064 -0.00060 -0.00023 -0.00027 -0.00022 0.00093 0.00082 0.00098 0.00069 0.00058 0.00074 0.00095 0.00084 0.00100 -0.00115 -0.00120 -0.00109 -0.00114 -0.00105 -0.00110 0.00005 0.00002 0.00002 0.00001 -0.00002 -0.00002 0.00000 -0.00003 -0.00003 0.00093 0.00081 0.00101 0.00067 0.00056 0.00075 0.00086 0.00075 0.00094 0.00116 0.00114 0.00121 0.00130 0.00128 0.00135 0.00103 0.00101 0.00108 -0.00015 -0.00016 -0.00009 -0.00011 0.00008 0.00001 0.00002 -0.00005 0.00009 0.00001 0.00010 0.00003 0.00006 0.00004 0.00012 0.00011 -0.00001 -0.00004 0.00007 0.00004 -0.00006 -0.00003 -0.00004 -0.00002 3.58768 3.66321 2.78329 1.87193 2.80492 2.80989 2.81343 2.91219 2.10908 2.08797 2.08658 2.08502 2.87667 2.91403 2.09505 2.91188 2.11562 2.08833 2.91143 2.09027 2.11527 2.68425 2.67880 2.08261 2.09505 2.09010 2.08596 2.08983 2.09020 2.08589 2.08844 2.66420 2.07347 2.67235 2.06660 2.67524 2.07095 2.66929 2.07098 2.07091 1.76203 1.90879 1.98597 1.96784 1.97800 1.93204 1.96242 1.89775 1.90876 1.90219 1.85844 1.99243 1.81574 1.89717 1.93691 1.93249 1.88292 1.90705 1.88115 1.80389 2.03055 1.90967 1.91767 1.97125 1.94551 1.87844 1.91594 1.89161 1.85630 1.97385 1.88094 1.94036 1.89332 1.91708 1.85336 2.07674 2.13689 2.06954 1.98260 1.82619 1.93384 1.93361 1.90531 1.87872 1.92826 1.92179 1.95328 1.89878 1.87580 1.88425 1.92717 1.92188 1.95425 1.89878 1.87725 1.88282 2.11209 2.08080 2.09010 2.10344 2.09568 2.08369 2.09432 2.09310 2.09576 2.10192 2.08750 2.09373 2.08502 2.09860 2.09956 -1.39540 2.77419 0.77130 -2.34408 1.71763 -0.31220 0.93307 3.04407 -1.21910 -2.51098 1.63157 -0.42189 1.48834 -0.65230 -2.70576 1.30069 -0.86604 -2.89524 -2.70365 1.41280 -0.61640 -2.66177 -0.56912 1.45520 1.33355 -2.85698 -0.83266 -3.06894 -1.02396 1.06659 -0.89738 1.14760 -3.04503 1.12782 -3.11039 -1.01983 1.25744 -1.87674 -2.89155 0.25746 -0.70601 2.44300 3.11974 1.07018 -0.99576 0.97201 -1.07755 3.13970 -1.20946 3.02416 0.95822 3.12102 1.02321 -1.07263 -0.97931 -3.07712 1.11023 1.04136 -1.05645 3.13090 3.11593 1.01875 -1.07597 1.03038 -1.06680 3.12167 -0.98836 -3.08554 1.10292 -3.12886 -0.00874 0.00561 3.12573 3.12380 -0.04747 -0.01041 3.10151 0.00247 3.13952 -3.11753 0.01952 0.00721 3.13949 -3.10491 0.02736 -0.00581 3.13888 3.14033 0.00184 0.00102 3.13951 -3.13123 0.00727 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000013 0.004106 0.000978 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.969152e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 5 6 10 40 4 7 8 5 18 19 20 21 9 10 22 11 23 24 12 25 26 13 14 27 28 29 30 31 32 33 34 15 35 16 36 17 37 17 38 39 1.8984 1.9383 1.4728 0.9906 1.4842 1.4868 1.4887 1.5411 1.1161 1.1049 1.1042 1.1034 1.5223 1.5421 1.1087 1.541 1.1196 1.1051 1.5407 1.1061 1.1194 1.4204 1.4176 1.1021 1.1087 1.106 1.1038 1.1059 1.1061 1.1038 1.1051 1.4099 1.0972 1.4141 1.0936 1.4157 1.0959 1.4125 1.0959 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A64 A65 A66 A67 A68 A69 A70 A71 5 10 4 4 7 3 3 3 5 5 18 1 1 1 4 4 20 1 1 1 9 9 10 3 3 3 11 11 23 3 3 3 12 12 25 6 6 13 2 2 2 6 6 27 7 7 7 29 29 30 8 8 8 32 32 33 9 9 15 9 9 16 13 13 17 14 14 17 15 15 16 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 6 40 7 8 8 5 18 19 18 19 19 4 20 21 20 21 21 9 10 22 10 22 22 11 23 24 23 24 24 12 25 26 25 26 26 13 14 14 6 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 15 35 35 16 36 36 17 37 37 17 38 38 16 39 39 100.953 109.3641 113.7977 112.7588 113.329 110.7103 112.444 108.7347 109.3605 108.9741 106.4761 114.1557 104.0397 108.714 110.978 110.7052 107.8846 109.266 107.7809 103.3586 116.3393 109.4183 109.8729 112.9618 111.4727 107.6218 109.772 108.3692 106.356 113.1014 107.775 111.18 108.474 109.833 106.1828 118.9948 122.4284 118.5754 113.5898 104.6345 110.8062 110.7877 109.1639 107.6439 110.4768 110.1103 111.9219 108.7889 107.4705 107.9646 110.4183 110.1118 111.9726 108.7936 107.5555 107.8815 121.0129 119.2209 119.7549 120.519 120.0744 119.3851 119.9964 119.9244 120.0787 120.4311 119.6054 119.9613 119.4624 120.242 120.2954 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D85 D86 D87 D88 D89 D90 D91 D92 6 6 6 5 5 5 40 40 40 7 7 7 8 8 8 4 4 4 8 8 8 4 4 4 7 7 7 3 3 3 18 18 18 19 19 19 1 1 10 10 22 22 1 1 1 9 9 9 22 22 22 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 6 6 14 14 6 6 13 13 9 9 35 35 9 9 36 36 13 13 37 37 14 14 38 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 5 5 5 6 6 6 10 10 10 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 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 17 17 17 17 17 17 17 4 20 21 9 10 22 6 27 28 5 18 19 5 18 19 11 23 24 11 23 24 12 25 26 12 25 26 1 20 21 1 20 21 1 20 21 13 14 13 14 13 14 2 27 28 2 27 28 2 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 15 35 15 35 16 36 16 36 17 37 17 37 17 38 17 38 16 39 16 39 15 39 15 -79.9904 158.9052 44.1377 -134.3159 98.4063 -17.8936 53.5398 174.4892 -69.7674 -143.8065 93.5351 -24.1184 85.3224 -37.3361 -154.9895 74.5645 -49.5918 -165.8522 -154.846 80.9977 -35.2627 -152.4734 -32.5713 83.4112 76.4202 -163.6777 -47.6952 -175.8909 -58.7158 61.0551 -51.4561 65.719 -174.5101 64.5649 -178.2601 -58.4891 72.1116 -107.4604 -165.6112 14.8168 -40.3912 140.0367 178.7452 61.3155 -57.0539 55.6918 -61.7378 179.8928 -69.2973 173.273 54.9036 178.768 58.5787 -61.5146 -56.1486 -176.3379 63.5687 59.6162 -60.5731 179.3336 178.4632 58.3047 -61.7181 58.9622 -61.1964 178.7808 -56.6878 -176.8463 63.1309 -179.2619 -0.4915 0.3268 179.0972 178.9759 -2.7202 -0.5978 177.7061 0.1366 179.8808 -178.6273 1.1168 0.4101 179.8771 -177.9054 1.5616 -0.3323 179.8468 179.9239 0.103 0.0617 179.8824 -179.4035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 230.22089999999992 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1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74103 1.22736 0.97764 1.00790 1.06900 0.85722 1.79317 1.80480 1.79887 0.21167 0.21020 0.21112 0.63382 0.77860 0.70259 0.41757 0.74161 0.59793 1.13228 0.85955 0.94237 0.89297 1.30609 1.04130 1.11769 0.49751 0.25319 0.38146 1.15955 0.83072 0.83906 0.79029 0.89450 1.18460 0.88875 0.06822 0.40959 0.05301 1.17438 0.81412 0.73363 0.61897 0.80328 0.89057 0.92310 0.03472 0.15416 0.13521 1.17430 0.81413 0.71884 0.77955 0.81959 0.91753 0.93115 0.10656 0.21791 0.23756 1.17431 0.81393 0.71118 0.78139 0.89366 0.90478 0.84047 0.06795 0.26620 0.13982 1.17435 0.81424 0.73370 0.61511 0.89105 0.91817 0.81259 0.15446 0.16829 0.03829 1.17436 0.81423 0.73448 0.61484 0.88141 0.90280 0.83663 0.09514 0.14553 0.11096 1.17435 0.81390 0.75336 0.38380 0.88952 0.81746 0.89723 -0.17269 0.07720 -0.08920 1.17443 0.81404 0.74573 0.59737 0.92510 0.91660 0.74242 0.21750 0.16775 0.04508 1.17423 0.81430 0.72812 0.67045 0.91164 0.91164 0.89710 0.20682 0.20704 0.16981 1.17423 0.81433 0.72795 0.66831 0.90121 0.89933 0.92029 0.17808 0.18530 0.22423 1.17436 0.81401 0.75334 0.53116 0.93544 0.80087 0.89143 0.06977 0.22237 0.14268 1.17436 0.81398 0.75205 0.56983 0.92383 0.79573 0.91012 0.00785 0.23227 0.22492 1.17438 0.81412 0.75507 0.51116 0.92301 0.80336 0.89727 -0.00817 0.21003 0.16489 1.17438 0.81409 0.75460 0.51499 0.93150 0.80065 0.89163 0.06781 0.20893 0.09298 1.17439 0.81414 0.75602 0.51785 0.94123 0.79793 0.88144 0.14410 0.17653 0.03868 0.51242 0.26972 0.51549 0.28729 0.50911 0.23299 0.50547 0.23165 0.50521 0.23313 0.51521 0.29144 0.51458 0.28359 0.51578 0.28581 0.51497 0.29041 0.51105 0.25183 0.51983 0.28176 0.51366 0.26878 0.51039 0.25750 0.51767 0.27489 0.51410 0.27249 0.51034 0.25709 0.51648 0.27243 0.51693 0.23198 0.51377 0.19451 0.51995 0.25207 0.51972 0.25089 0.51998 0.24867 0.49460 0.16925 2.2419 -1.2384 -0.2515 2.5735 -102.0587 -112.7940 -114.2386 3.6560 0.6848 0.0361 7.6384 -3.0969 -4.5415 3.6560 0.6848 0.0361 -80.9741 -14.5169 10.9857 -19.6826 12.2117 4.6134 -11.6150 -20.2980 19.0764 -13.7205 -7408.4759 -367.6422 -1452.8213 0.9033 197.1251 -10.0109 -41.7588 161.9491 -72.5723 -1445.6660 -1493.5161 -279.3919 33.4880 46.5214 21.0760 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 0 0 0 0 230.22089999999992 AuxInfo=1/0/N:11,12,7,8,17,15,16,13,14,4,5,10,9,6,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,13.3/rA:40SONCCCCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s1;s3;s3;s6;s2s6;s7;s8;s9;s9;s13;s14;s15s16;s4;s4;s5;s5;s6;s7;s7;s8;s8;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.198446 0.000000 4.219786 6.183848 0.000000 2.893645 4.978800 1.484230 0.000000 1.898360 5.001602 2.489130 1.541107 0.000000 1.938322 2.522921 4.900616 3.614256 2.959586 0.000000 5.323501 6.340234 1.486850 2.488896 3.742552 5.606663 0.000000 4.883618 7.437671 1.488714 2.475638 3.229025 5.979216 2.485986 0.000000 2.832251 3.079939 6.290563 5.049290 4.138631 1.522290 7.055370 7.312694 0.000000 2.821477 1.472833 5.166527 3.815218 3.755358 1.542094 5.582845 6.284085 2.603563 0.000000 5.596592 5.832932 2.524466 3.170362 4.130004 5.376614 1.540958 3.816079 6.725587 5.382929 0.000000 6.073473 8.671760 2.527837 3.799578 4.284153 7.123688 3.187021 1.540712 8.371634 7.586689 4.308436 0.000000 3.408761 4.322599 6.650448 5.596154 4.415588 2.535984 7.520083 7.616233 1.420419 3.893688 7.123439 8.471046 0.000000 3.825135 3.113413 7.465801 6.133239 5.363586 2.577059 8.156857 8.471706 1.417564 2.990893 7.832270 9.624959 2.439936 0.000000 4.653222 5.292368 8.036527 6.991331 5.763769 3.843432 8.919570 8.960441 2.463506 5.057000 8.480082 9.766956 1.409854 2.825106 0.000000 4.964868 4.361997 8.725524 7.429699 6.519256 3.870335 9.465722 9.699770 2.458703 4.399832 9.087498 10.785214 2.815279 1.414126 2.442613 0.000000 5.313271 5.314194 8.982446 7.806301 6.694925 4.371163 9.810609 9.923728 2.849461 5.266367 9.380701 10.855787 2.446917 2.453252 1.415651 1.412526 0.000000 3.010171 5.245918 2.171061 1.116104 2.181999 4.013380 3.064234 2.622641 5.433342 3.971984 4.008000 4.132284 6.129732 6.355915 7.489368 7.676366 8.177892 0.000000 3.115252 4.107363 2.115932 1.104894 2.168658 3.213436 2.509224 3.378648 4.719523 3.133128 2.751099 4.628869 5.417748 5.722614 6.822955 7.069475 7.548664 1.779318 0.000000 2.416611 6.043079 2.749881 2.193776 1.104182 3.872529 4.193203 2.973321 4.874051 4.739579 4.807728 3.872337 4.974080 6.089200 6.223851 7.146746 7.211373 2.568743 3.094874 0.000000 2.482986 4.997657 2.763716 2.189698 1.103354 2.954134 3.846030 3.720207 3.988904 3.970521 3.860856 4.490956 4.018767 5.339413 5.360885 6.412202 6.428596 3.103732 2.505168 1.784627 0.000000 2.445240 2.864581 4.393877 3.336667 2.709202 1.108652 5.008041 5.609955 2.160709 2.183917 4.576263 6.606440 2.703940 3.386836 4.078307 4.561202 4.843357 4.019504 2.866362 3.701384 2.340160 0.000000 5.503269 6.177491 2.163990 2.706157 4.183205 5.758504 1.119568 2.947842 7.264995 5.444047 2.189791 3.901749 7.917970 8.228165 9.326382 9.594029 10.090533 2.929383 2.558384 4.696374 4.485715 5.319502 0.000000 6.251406 7.436994 2.103990 3.403712 4.555734 6.649462 1.105087 2.537606 8.073253 6.682630 2.160802 2.741447 8.450725 9.213957 9.837428 10.503622 10.789594 3.892041 3.587269 4.812150 4.625586 6.015596 1.780860 0.000000 4.313759 7.414155 2.108352 2.513095 2.842592 5.698296 3.401011 1.106109 6.929717 6.133416 4.620741 2.162708 7.190637 8.067438 8.482620 9.238513 9.429253 2.472714 3.585712 2.287105 3.517386 5.472389 3.790400 3.612746 0.000000 5.445627 7.749681 2.161813 2.953395 3.993910 6.537432 2.682393 1.119376 7.938258 6.606207 4.194536 2.190220 8.392332 8.995320 9.753879 10.278941 10.625806 2.743366 3.730876 3.816291 4.617808 6.268594 2.739874 2.636592 1.779504 0.000000 3.003174 2.050358 5.829075 4.391740 4.304160 2.190641 6.328980 6.784297 2.897692 1.102062 6.306823 8.170403 4.282613 2.880209 5.297571 4.243221 5.286050 4.289195 3.859923 5.157566 4.708629 3.101428 6.080892 7.416404 6.515359 7.011803 0.000000 2.939524 2.135054 4.341999 3.038680 3.393328 2.174790 4.634507 5.466468 3.532595 1.108682 4.560331 6.811951 4.694861 4.079223 5.961487 5.490722 6.298685 3.144416 2.250351 4.400637 3.729998 2.477883 4.392746 5.734674 5.435277 5.688595 1.784487 0.000000 6.594021 6.332912 3.474753 4.143475 5.204073 6.239014 2.188674 4.628361 7.579525 6.066438 1.106026 5.020328 8.034884 8.607474 9.370783 9.870406 10.218891 4.861263 3.626898 5.890828 4.950736 5.452478 2.507554 2.501008 5.528681 4.828360 6.984835 5.210722 0.000000 5.808198 6.346183 2.778810 3.590577 4.209645 5.614126 2.182365 3.982189 6.837843 5.894388 1.103847 4.149987 7.014574 8.049915 8.322716 9.216186 9.343727 4.566573 3.355031 4.778428 3.705289 4.687333 3.106528 2.500672 4.742960 4.582867 6.868284 5.204001 1.796725 0.000000 4.959669 4.746601 2.829761 2.926693 3.773525 4.462640 2.206791 4.279817 5.797118 4.389757 1.105871 5.017156 6.293856 6.839516 7.642919 8.101902 8.460232 3.786898 2.188651 4.645237 3.478724 3.676078 2.577024 3.098994 4.897843 4.681164 5.360103 3.631030 1.783435 1.787299 0.000000 6.707441 9.565736 3.477226 4.609318 5.032170 7.943668 4.155218 2.187756 9.162374 8.406526 5.372009 1.106084 9.250720 10.389676 10.514250 11.530823 11.593902 4.742981 5.520478 4.446335 5.354741 7.513004 4.722803 3.643668 2.497770 2.510723 8.898926 7.634324 6.036553 5.247865 6.077963 0.000000 5.898098 8.636028 2.780263 3.952584 4.071076 6.905228 3.614205 2.182137 8.030204 7.573959 4.429846 1.103804 7.954807 9.351260 9.192611 10.426700 10.362944 4.484672 4.776523 3.592415 4.065428 6.310093 4.506833 3.302400 2.506682 3.106895 8.215464 6.918576 5.243331 4.023487 5.068936 1.796790 0.000000 6.805427 8.957852 2.835257 4.276268 4.969823 7.642736 2.951160 2.206656 8.944069 7.997559 3.975814 1.105147 9.077518 10.196287 10.398570 11.391042 11.489119 4.679974 4.914554 4.740272 5.061941 7.034099 3.685496 2.171235 3.100423 2.575114 8.656117 7.155670 4.486962 3.810336 4.864506 1.783868 1.785736 0.000000 3.281699 4.787200 6.006102 5.126108 3.844620 2.719797 6.928065 6.940974 2.177874 4.223591 6.535694 7.656735 1.097217 3.433524 2.174169 3.912364 3.439852 5.787008 5.061520 4.323234 3.271152 2.525280 7.455112 7.782988 6.541330 7.805489 4.770367 4.816286 7.494319 6.297816 5.818356 8.444266 7.057674 8.259160 0.000000 4.052588 2.614078 7.540684 6.146838 5.618896 2.802930 8.122998 8.551722 2.181561 2.616982 7.850540 9.811232 3.436104 1.093607 3.918232 2.171034 3.437951 6.237340 5.643996 6.406168 5.734892 3.715894 8.045907 9.210062 8.192851 8.949983 2.239985 3.701072 8.550662 8.212351 6.827275 10.569167 9.656284 10.344198 4.343923 0.000000 5.350767 6.275575 8.498062 7.580605 6.259296 4.710493 9.423363 9.369344 3.453130 6.023780 8.955679 10.031770 2.174906 3.920993 1.095902 3.437769 2.181782 8.148520 7.491980 6.603483 5.749588 4.784063 9.932287 10.274095 8.878099 10.239160 6.324912 6.864364 9.865079 8.671265 8.193596 10.757714 9.356426 10.672879 2.501160 5.014090 0.000000 5.830945 4.835000 9.632667 8.290876 7.464586 4.750015 10.328128 10.600776 3.447341 5.022705 9.958419 11.743794 3.911167 2.175322 3.437472 1.095917 2.177720 8.454773 7.888726 8.099861 7.422676 5.504932 10.376285 11.387497 10.134730 11.117826 4.702923 6.126065 10.695393 10.151347 8.942541 12.476562 11.430778 12.345855 5.008268 2.492278 4.346265 0.000000 6.350069 6.306880 10.041130 8.882227 7.732908 5.466983 10.883494 10.959690 3.945337 6.333656 10.429719 11.855286 3.441086 3.446817 2.183512 2.181268 1.095877 9.250154 8.640396 8.197064 7.445167 5.917105 11.180613 11.851299 10.438392 11.679857 6.306843 7.379259 11.261837 10.355582 9.513743 12.576046 11.323630 12.503309 4.346098 4.341963 2.516847 2.512678 0.000000 4.467253 0.990598 5.979133 4.935116 4.961700 2.673868 6.030009 7.334013 3.263404 2.029293 5.309999 8.451784 4.281281 3.561962 5.287645 4.726475 5.480690 5.394966 3.997947 6.042283 4.759804 2.617980 5.982265 7.097933 7.408529 7.721863 2.884357 2.469013 5.770110 5.737738 4.204830 9.410172 8.354285 8.659157 4.600014 3.311870 6.176167 5.301939 6.466959 0.000000 0.7969560 0.1626137 0.1503070 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= 213 214 215 215 216 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 11628 NPrTT= 57041 LenC2= 10051 LenP2D= 31156. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.03D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 216 217 217 217 217 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1073.90987740561 -1074.00768540208 -0.097807996463 -1074.25171918214 -0.244033780064 -1074.26182090114 -0.010101719000 -1074.27140538810 -0.009584486954 -1074.27195196504 -0.000546576948 -1074.27199352581 -0.000041560763 -1074.27200092182 -0.000007396013 -1074.27212293171 -0.000122009889 -1074.27212303675 -0.000000105037 -1074.27212310690 -0.000000070156 -1074.27212328244 -0.000000175537 -1074.27212328853 -0.000000006087 -1074.27212328874 -0.000000000208 -1074.27212328876 -0.000000000026 -1074.27212328881 -0.000000000047 -1074.27212329 16 1.070365285659e+03 -5.186729893345e+03 1.708227737391e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399646. IVT= 171846 IEndB= 171846 NGot= 402653184 MDV= 84948739 LenX= 84948739 LenY= 84898122 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.82022497e-01 -4.87205017e-01 -9.89636075e-02 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 16 8 7 6 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 1 1 1 1 1 1 1 1 -0.011202401 0.017164320 -0.033575551 -0.011669043 0.000057729 0.025852703 0.004792224 0.018593088 0.000945821 0.012802346 -0.011413364 0.008113772 0.014919209 -0.006587393 -0.002993705 0.005280879 -0.004534346 0.011352582 0.002866845 -0.009803754 -0.005737399 -0.006976444 -0.008223939 -0.000386733 -0.002077284 -0.003593208 0.006080888 0.003372707 0.005117564 0.005980608 0.001465677 -0.002818997 0.002682363 0.001769875 -0.002732109 -0.002573829 0.000441253 -0.004901622 -0.003638659 0.002731799 0.006589992 0.009226557 -0.002590688 -0.004991124 -0.008114760 -0.006783126 0.004414783 0.005160431 -0.010284070 0.000494841 -0.001183016 0.000384521 0.001845033 -0.001915575 0.008294863 -0.001410960 -0.013256780 -0.001245078 0.001533416 0.003063348 -0.001079716 0.002537830 0.002836124 0.002317298 0.004852357 -0.002235660 -0.000558233 0.004310444 -0.000680534 -0.006042492 0.001322407 0.000529566 0.002116378 -0.000603522 0.004315959 0.000404452 0.003810158 0.002072302 0.003742193 -0.003109337 -0.008019694 -0.007772943 0.002207479 -0.003844423 0.003435165 0.001412079 0.006263374 0.001209267 -0.003083297 -0.002935850 -0.005444781 0.003124386 0.002876380 0.004448392 0.001955490 -0.005955952 -0.003765394 -0.002058256 -0.000529973 0.004754761 0.001009665 0.003107513 0.003608536 -0.000203617 -0.001804297 0.000550302 -0.000609607 -0.000181022 -0.001750363 -0.002273353 -0.004159885 -0.003194356 0.001978632 0.003113806 -0.005565479 -0.000030211 -0.001064165 0.002292951 -0.011349679 0.001213365 0.033575551 0.006751805 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1074.29155596236 -1074.29163867663 -0.000082714272 -1074.29163862901 0.000000047623 -1074.29179586546 -0.000157236447 -1074.29179596355 -0.000000098087 -1074.29179618784 -0.000000224299 -1074.29179639544 -0.000000207597 -1074.29179640041 -0.000000004968 -1074.29179640084 -0.000000000435 -1074.29179640089 -0.000000000045 -1074.29179640087 0.000000000023 -1074.29179640 11 1.069597761808e+03 -5.126377997139e+03 1.678475941908e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399646. IVT= 171846 IEndB= 171846 NGot= 402653184 MDV= 84948739 LenX= 84948739 LenY= 84898122 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= 25200 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 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 -88.073541 -18.762743 -13.989897 -9.949573 -9.942346 -9.925275 -9.923012 -9.922458 -9.922227 -9.915578 -9.902938 -9.902565 -9.902072 -9.901484 -9.899724 -9.887603 -9.884698 -7.673915 -5.697376 -5.692679 -5.682901 -0.928742 -0.838295 -0.777926 -0.737008 -0.702522 -0.689628 -0.670384 -0.662785 -0.647540 -0.610068 -0.575429 -0.562826 -0.542594 -0.539902 -0.513605 -0.508266 -0.468909 -0.439453 -0.435895 -0.431505 -0.420125 -0.410243 -0.401910 -0.397159 -0.391847 -0.383239 -0.369225 -0.361834 -0.355657 -0.351519 -0.345786 -0.341858 -0.335476 -0.323178 -0.316389 -0.312558 -0.311107 -0.301209 -0.297843 -0.295165 -0.293732 -0.278149 -0.266767 -0.228170 -0.219301 -0.216894 -0.187474 -0.163972 -0.047630 -0.032302 0.000087 0.021299 0.049103 0.068951 0.075508 0.083907 0.094008 0.095067 0.099419 0.106833 0.115080 0.118767 0.119395 0.131477 0.133427 0.136737 0.143899 0.144635 0.152348 0.158990 0.163811 0.165403 0.167963 0.170168 0.179460 0.182973 0.184242 0.189899 0.191054 0.195371 0.202404 0.209799 0.213359 0.221209 0.228002 0.240543 0.254274 0.266129 0.267117 0.273536 0.276918 0.282210 0.289498 0.299086 0.299825 0.307610 0.311906 0.321264 0.337034 0.337596 0.342051 0.351048 0.352397 0.358828 0.370411 0.374060 0.376884 0.385861 0.397127 0.400003 0.407680 0.409396 0.414316 0.419505 0.429652 0.437119 0.449725 0.452123 0.454124 0.463133 0.477677 0.484784 0.490529 0.496963 0.500982 0.508126 0.547422 0.568230 0.611625 0.624397 0.631089 0.637482 0.652232 0.668119 0.695829 0.714981 0.720333 0.741206 0.762332 0.793805 0.824161 0.828644 0.852626 0.861646 0.873367 0.895971 0.910386 0.914908 0.933851 0.939124 0.950044 0.962737 0.968333 0.976541 1.008814 1.014187 1.020365 1.037048 1.058905 1.064314 1.080808 1.082832 1.089964 1.102339 1.104052 1.108308 1.121665 1.143504 1.170356 1.174067 1.195130 1.207705 1.267263 1.289619 1.306025 1.319349 1.364058 1.381696 1.420596 1.491992 1.526553 1.652312 5.161097 5.199780 5.272547 7.449363 22.315602 22.486301 22.529866 22.537935 22.551809 22.560083 22.565600 22.620770 22.632558 22.641897 22.650565 22.687967 22.693299 22.781833 31.540510 41.478679 191.689710 121.096262 29.118909 22.049635 15.959043 15.957445 15.958340 15.957082 15.959326 15.959301 15.955508 15.955848 15.955981 15.954979 15.955833 15.954597 15.957166 15.957116 18.393627 17.453778 17.461075 17.473688 2.538069 1.713071 1.499003 1.610701 1.503403 1.392195 1.602271 1.638377 1.596777 1.775138 1.524724 1.385443 1.571608 1.543387 1.535168 1.334544 1.108328 1.271271 1.231164 1.120442 1.199987 1.136274 1.306465 1.081463 1.182279 1.150230 1.215200 1.330225 1.232450 1.364757 1.249355 1.193410 1.228288 1.201330 1.147692 1.123150 1.167788 1.479304 1.451776 1.358523 1.237282 1.759535 1.800202 1.769448 1.452193 1.458305 1.879114 1.703230 1.605172 1.397035 1.751381 2.124830 1.383208 1.390656 1.036285 1.068737 1.317704 1.071887 1.210180 1.523757 1.519725 1.355184 1.318980 1.374460 1.178130 1.434907 1.169027 1.280359 1.248456 1.154282 1.105766 1.304755 1.191786 1.148603 1.110060 1.123482 1.131120 1.233383 1.311454 1.341985 1.382199 1.226532 1.325942 1.103657 1.286811 1.385076 1.388334 1.241534 1.247819 1.280189 1.424283 1.387768 1.536816 1.501031 1.693404 1.461402 1.580781 1.514255 1.508431 1.795581 1.728740 1.593218 1.667429 1.954492 1.844805 1.632687 2.040329 2.157392 1.882992 1.916929 1.890840 1.903558 1.932573 1.858847 2.164795 2.130284 1.820198 2.113009 1.624428 2.557470 1.816465 1.888808 1.963414 2.133705 2.207926 1.995615 2.409005 2.188695 2.073121 2.899762 2.615884 2.332800 2.355474 1.993658 2.300937 2.730330 2.310911 2.472710 2.542753 2.420371 2.514192 2.669822 2.941055 2.793832 2.764573 2.995557 2.969690 2.934607 2.983421 3.051176 2.926212 2.983594 2.983344 2.999810 2.926424 2.832795 2.957474 2.760752 2.609561 2.751723 2.715400 2.774608 2.620011 2.703871 2.681801 2.541911 2.704966 2.708998 2.705655 2.631554 2.673406 2.665584 2.773480 2.695170 2.844979 2.804603 2.771991 2.880439 3.081208 2.953352 3.939958 4.583422 13.888999 13.843010 13.867031 29.728089 57.408945 57.402697 57.412849 57.408056 57.410653 57.406647 57.397573 57.392222 57.384897 57.382450 57.386850 57.392640 57.388139 57.380572 80.071764 105.851869 495.221201 1.069597761808D+03 PT4542.400S 2018-04-17T23:41:37.000+02:00 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 37 38 39 40 S O N C 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 H H H H H H H H 0.217881 -0.424417 -0.118287 -0.282121 -0.717119 -0.593701 -0.320258 -0.310385 0.455063 -0.346027 -0.691161 -0.693236 -0.335421 -0.404940 -0.245122 -0.251553 -0.242312 0.217857 0.197219 0.257901 0.262876 0.261664 0.193350 0.201833 0.198415 0.194626 0.237112 0.198412 0.217564 0.232114 0.207437 0.213404 0.232566 0.211087 0.251082 0.291723 0.227986 0.229392 0.231348 0.336149 0.00000 -9.92527 -9.92301 -9.92246 -9.92223 -9.91558 -9.90294 -9.90256 -9.90207 -9.90148 -9.89972 -9.88760 -9.88470 -7.67391 -5.69738 -5.69268 -5.68290 -0.92874 -0.83829 -0.77793 -0.73701 -0.70252 -0.68963 -0.67038 -0.66278 -0.64754 -0.61007 -0.57543 -0.56283 -0.54259 -0.53990 -0.51360 -0.50827 -0.46891 -0.43945 -0.43589 -0.43151 -0.42013 -0.41024 -0.40191 -0.39716 -0.39185 -0.38324 -0.36922 -0.36183 -0.35566 -0.35152 -0.34579 -0.34186 -0.33548 -0.32318 -0.31639 -0.31256 -0.31111 -0.30121 -0.29784 -0.29516 -0.29373 -0.27815 -0.26677 -0.22817 -0.21930 -0.21689 -0.18747 -0.16397 -0.04763 -0.03230 0.00009 0.02130 0.04910 0.06895 0.07551 0.08391 0.09401 0.09507 0.09942 0.10683 0.11508 0.11877 0.11939 0.13148 0.13343 0.13674 0.14390 0.14463 0.15235 0.15899 0.16381 0.16540 0.16796 0.17017 0.17946 0.18297 0.18424 0.18990 0.19105 0.19537 0.20240 0.20980 0.21336 0.22121 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0.02583 -0.02267 0.01152 -0.05145 0.00655 -0.04161 -0.07591 0.06698 -0.11808 -0.09273 -0.02303 0.07077 -0.04816 0.20112 0.02584 0.12142 0.15970 0.04988 -0.02445 -0.05153 -0.13712 0.03400 0.13128 0.02941 -0.04651 -0.01809 -0.04287 -0.08456 0.05807 0.18859 0.10648 0.05092 -0.15542 0.04520 0.01147 -0.52969 0.72027 -1.45675 0.74549 0.58666 0.36383 0.00673 -0.10107 0.06068 0.41799 0.02756 -0.25697 -0.21160 -0.21940 0.35507 -0.12495 -0.42497 0.11325 0.09397 0.03043 -0.15194 -0.11859 -0.12508 0.28880 0.01875 0.16827 0.22777 0.21987 0.06279 0.11310 0.16219 0.14442 0.08737 -0.02820 0.02969 -0.00279 0.02006 0.00270 0.05507 0.13897 -0.00020 -0.22259 -0.01090 -0.04789 0.04262 -0.08743 -0.00892 0.00158 -0.00627 0.00881 -0.00135 0.00104 -0.01703 0.01375 -0.00883 0.00033 0.00452 -0.00559 0.01170 0.00473 -0.00126 -0.03260 -0.01778 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74108 1.22730 0.97846 1.00787 1.07291 0.87897 1.79300 1.80355 1.79756 0.21210 0.21077 0.21169 0.62515 0.75698 0.67988 0.47842 0.74088 0.62041 1.13237 0.85948 0.94821 0.90713 1.26494 1.07113 1.09517 0.48033 0.29160 0.37491 1.15939 0.83093 0.82661 0.75739 0.90956 1.17271 0.92850 0.07043 0.36960 0.08044 1.17437 0.81420 0.73485 0.60875 0.80725 0.89776 0.91775 0.01933 0.17267 0.14798 1.17440 0.81412 0.72160 0.78083 0.80030 0.89591 0.92470 0.12842 0.22658 0.22349 1.17443 0.81394 0.71089 0.80986 0.88457 0.89264 0.80544 0.11247 0.22590 0.15906 1.17436 0.81427 0.73418 0.61482 0.89141 0.90803 0.82165 0.15718 0.14955 0.06400 1.17436 0.81426 0.73450 0.61617 0.88515 0.88330 0.85126 0.10937 0.14706 0.11110 1.17440 0.81397 0.75424 0.39429 0.88701 0.86208 0.83101 -0.22022 -0.07851 0.06086 1.17445 0.81411 0.74354 0.61446 0.92506 0.91226 0.73529 0.22127 0.15740 0.05240 1.17426 0.81434 0.72749 0.67606 0.90531 0.89289 0.90446 0.20171 0.18127 0.19153 1.17426 0.81434 0.72716 0.67580 0.90292 0.89556 0.90573 0.18948 0.17721 0.20742 1.17440 0.81404 0.75309 0.55073 0.93143 0.85954 0.81873 0.13072 0.15704 0.18216 1.17439 0.81401 0.75303 0.56580 0.91294 0.86759 0.83072 0.00457 0.23541 0.20791 1.17441 0.81415 0.75523 0.51908 0.91289 0.87014 0.82236 -0.02826 0.18079 0.21231 1.17441 0.81413 0.75483 0.52611 0.92804 0.86017 0.81674 0.09304 0.10846 0.16536 1.17443 0.81417 0.75585 0.53097 0.93366 0.85443 0.81273 0.12390 0.08380 0.15525 0.51098 0.27134 0.51881 0.27680 0.51044 0.23407 0.50885 0.23469 0.51064 0.23588 0.51279 0.29579 0.51782 0.27431 0.51803 0.27556 0.51270 0.29317 0.51479 0.25552 0.51595 0.26733 0.50926 0.28053 0.50900 0.26190 0.51283 0.28721 0.50933 0.28241 0.50902 0.26420 0.51229 0.27966 0.51605 0.25072 0.51623 0.22543 0.51630 0.25975 0.51618 0.25878 0.51604 0.25626 0.48982 0.17584 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 37 38 39 40 S O N C 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 H H H H H H H H 0.163004 -0.425280 -0.105566 -0.294916 -0.690345 -0.589198 -0.329453 -0.326538 0.520881 -0.350237 -0.669330 -0.669896 -0.371878 -0.366360 -0.233111 -0.241295 -0.239176 0.217675 0.204391 0.255490 0.256457 0.253476 0.191422 0.207869 0.206407 0.194133 0.229695 0.216721 0.210207 0.229097 0.199965 0.208255 0.226781 0.208048 0.233230 0.258336 0.223959 0.225035 0.227701 0.334343 0.00000 1.04909885e+00 -5.81642824e-01 2.40309924e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6665 -1.4784 0.0611 3.0496 -100.8051 -112.8358 -116.8658 3.9704 2.4622 -0.6634 9.3638 -2.6669 -6.6969 3.9704 2.4622 -0.6634 -75.4956 -35.0210 13.5712 -29.6694 -3.7251 -1.2062 6.0738 -31.6394 7.1375 -15.7421 -7454.8207 -688.1600 -1374.1784 29.1129 282.2209 3.2984 -24.8324 262.6176 -118.4528 -1455.9717 -1582.3270 -342.0355 20.2676 99.4377 45.3420 0 -1074.2917964 3.77E-9 2.019E-5 6.9617377,-1.9827866,-4.9789511,2.9518738,1.8305624,-0.4932585 C01 [X(C14H23N1O1S1)] 1.0490988 -0.5816428 0.024031 @ -0.000000511 0.000019366 -0.000024125 0.000029365 0.000018712 0.000016823 -0.000007257 -0.000024450 -0.000014103 -0.000078851 0.000050083 -0.000002126 0.000093081 -0.000037548 0.000000099 -0.000036789 -0.000001273 0.000031948 0.000030091 -0.000012468 0.000069404 0.000049446 0.000024809 -0.000057535 -0.000016623 0.000007530 0.000023717 0.000009210 -0.000018673 -0.000044924 -0.000001827 0.000018322 -0.000012814 -0.000018254 0.000007547 0.000023899 -0.000010002 -0.000001050 -0.000005969 0.000007114 0.000005593 0.000008416 0.000024788 -0.000007797 0.000004179 -0.000014642 -0.000010709 -0.000010914 0.000000600 0.000006734 0.000012415 0.000010228 -0.000017830 0.000003695 0.000008362 -0.000004904 0.000014518 0.000005420 -0.000012405 0.000004712 -0.000018591 0.000008103 -0.000010809 -0.000010516 -0.000002726 0.000007729 -0.000000627 -0.000004785 -0.000012580 0.000015988 0.000003239 -0.000006916 -0.000016424 -0.000009139 -0.000006148 -0.000014351 -0.000016516 0.000001120 -0.000005247 0.000011692 -0.000003868 -0.000020427 0.000008697 -0.000001705 0.000001157 0.000013570 0.000002167 -0.000001258 0.000009589 0.000008759 -0.000008719 0.000010485 -0.000009065 0.000003450 -0.000005546 0.000000302 0.000005709 -0.000004623 0.000000603 -0.000007163 -0.000012400 0.000009260 0.000008583 -0.000004837 -0.000000170 -0.000000640 -0.000010344 -0.000014261 -0.000000411 -0.000003800 0.000007616 0.000001394 0.000000821 -0.000006984 0.000003284 -0.000005364 0.000002810 -0.000018139 0.000004296 -0.000009177 230.22089999999992 AuxInfo=1/0/N:11,12,7,8,17,15,16,13,14,4,5,10,9,6,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,13.3/rA:40SONCCCCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s1;s3;s3;s6;s2s6;s7;s8;s9;s9;s13;s14;s15s16;s4;s4;s5;s5;s6;s7;s7;s8;s8;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000296050 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C14H23NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.22089999999992 0 1 AuxInfo=1/0/N:11,12,7,8,17,15,16,13,14,4,5,10,9,6,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,13.3/rA:40SONCCCCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s1;s3;s3;s6;s2s6;s7;s8;s9;s9;s13;s14;s15s16;s4;s4;s5;s5;s6;s7;s7;s8;s8;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10366.inp" -scrdir="/scratch/" chk=000296050-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000296050 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 32 16 14 12 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 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 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 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 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| 0.000422 0.000081 0.089686 0.027141 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.629760e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1304.0124841390 224 512 224 69 69 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 40 40 40 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 0 0 0 0 230.22089999999992 AuxInfo=1/0/N:11,12,7,8,17,15,16,13,14,4,5,10,9,6,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,13.3/rA:40SONCCCCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s1;s3;s3;s6;s2s6;s7;s8;s9;s9;s13;s14;s15s16;s4;s4;s5;s5;s6;s7;s7;s8;s8;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.198446 0.000000 4.219787 6.183848 0.000000 2.893645 4.978800 1.484230 0.000000 1.898361 5.001602 2.489130 1.541108 0.000000 1.938322 2.522922 4.900616 3.614255 2.959586 0.000000 5.323501 6.340234 1.486849 2.488896 3.742552 5.606662 0.000000 4.883618 7.437671 1.488715 2.475639 3.229025 5.979216 2.485986 0.000000 2.832251 3.079940 6.290563 5.049290 4.138632 1.522291 7.055370 7.312694 0.000000 2.821478 1.472833 5.166527 3.815218 3.755359 1.542094 5.582845 6.284085 2.603563 0.000000 5.596592 5.832932 2.524466 3.170362 4.130004 5.376614 1.540958 3.816079 6.725588 5.382929 0.000000 6.073474 8.671761 2.527838 3.799578 4.284153 7.123688 3.187021 1.540713 8.371635 7.586690 4.308436 0.000000 3.408760 4.322599 6.650448 5.596154 4.415588 2.535983 7.520082 7.616232 1.420418 3.893687 7.123438 8.471046 0.000000 3.825135 3.113414 7.465800 6.133238 5.363586 2.577059 8.156857 8.471706 1.417563 2.990893 7.832270 9.624959 2.439935 0.000000 4.653221 5.292369 8.036527 6.991331 5.763768 3.843432 8.919569 8.960440 2.463506 5.057000 8.480082 9.766956 1.409854 2.825106 0.000000 4.964867 4.361997 8.725524 7.429699 6.519256 3.870335 9.465722 9.699770 2.458703 4.399832 9.087498 10.785214 2.815279 1.414126 2.442613 0.000000 5.313271 5.314195 8.982446 7.806300 6.694925 4.371164 9.810609 9.923728 2.849461 5.266367 9.380701 10.855787 2.446917 2.453252 1.415651 1.412525 0.000000 3.010172 5.245918 2.171061 1.116104 2.182000 4.013380 3.064234 2.622640 5.433343 3.971985 4.008001 4.132284 6.129731 6.355915 7.489368 7.676367 8.177892 0.000000 3.115252 4.107364 2.115932 1.104894 2.168659 3.213436 2.509224 3.378648 4.719523 3.133129 2.751099 4.628869 5.417748 5.722614 6.822955 7.069475 7.548663 1.779319 0.000000 2.416611 6.043079 2.749881 2.193776 1.104181 3.872528 4.193203 2.973320 4.874051 4.739579 4.807728 3.872337 4.974079 6.089199 6.223851 7.146746 7.211373 2.568743 3.094873 0.000000 2.482986 4.997658 2.763716 2.189698 1.103354 2.954133 3.846030 3.720207 3.988904 3.970521 3.860856 4.490956 4.018767 5.339412 5.360885 6.412201 6.428595 3.103732 2.505167 1.784627 0.000000 2.445240 2.864581 4.393877 3.336667 2.709203 1.108651 5.008041 5.609955 2.160709 2.183917 4.576264 6.606441 2.703940 3.386836 4.078306 4.561202 4.843357 4.019504 2.866362 3.701384 2.340160 0.000000 5.503270 6.177491 2.163990 2.706157 4.183205 5.758504 1.119568 2.947842 7.264996 5.444047 2.189792 3.901749 7.917970 8.228165 9.326382 9.594029 10.090532 2.929383 2.558384 4.696373 4.485715 5.319502 0.000000 6.251406 7.436994 2.103990 3.403712 4.555733 6.649462 1.105087 2.537606 8.073253 6.682629 2.160802 2.741447 8.450724 9.213957 9.837428 10.503621 10.789593 3.892041 3.587269 4.812150 4.625585 6.015596 1.780861 0.000000 4.313759 7.414155 2.108352 2.513095 2.842592 5.698295 3.401011 1.106109 6.929717 6.133417 4.620741 2.162708 7.190636 8.067438 8.482620 9.238513 9.429253 2.472714 3.585712 2.287105 3.517385 5.472389 3.790400 3.612746 0.000000 5.445628 7.749681 2.161813 2.953395 3.993910 6.537431 2.682393 1.119375 7.938258 6.606207 4.194536 2.190220 8.392331 8.995319 9.753879 10.278941 10.625806 2.743366 3.730876 3.816290 4.617807 6.268594 2.739875 2.636592 1.779504 0.000000 3.003174 2.050357 5.829075 4.391740 4.304161 2.190642 6.328980 6.784297 2.897692 1.102062 6.306823 8.170404 4.282612 2.880209 5.297571 4.243221 5.286050 4.289196 3.859923 5.157566 4.708629 3.101427 6.080892 7.416404 6.515360 7.011803 0.000000 2.939524 2.135054 4.341999 3.038680 3.393329 2.174790 4.634507 5.466468 3.532596 1.108682 4.560332 6.811952 4.694860 4.079222 5.961487 5.490722 6.298685 3.144417 2.250352 4.400637 3.729998 2.477883 4.392746 5.734674 5.435278 5.688595 1.784486 0.000000 6.594022 6.332912 3.474753 4.143475 5.204073 6.239013 2.188675 4.628361 7.579525 6.066438 1.106025 5.020329 8.034884 8.607474 9.370783 9.870406 10.218891 4.861263 3.626898 5.890828 4.950735 5.452478 2.507554 2.501008 5.528681 4.828360 6.984835 5.210723 0.000000 5.808198 6.346183 2.778810 3.590576 4.209645 5.614126 2.182366 3.982189 6.837843 5.894388 1.103847 4.149988 7.014573 8.049915 8.322715 9.216186 9.343726 4.566574 3.355030 4.778428 3.705289 4.687333 3.106528 2.500672 4.742960 4.582867 6.868283 5.204002 1.796725 0.000000 4.959669 4.746601 2.829760 2.926692 3.773525 4.462639 2.206790 4.279816 5.797118 4.389756 1.105871 5.017156 6.293855 6.839516 7.642919 8.101902 8.460231 3.786898 2.188650 4.645236 3.478723 3.676078 2.577024 3.098994 4.897842 4.681163 5.360102 3.631031 1.783436 1.787299 0.000000 6.707441 9.565736 3.477225 4.609318 5.032169 7.943667 4.155218 2.187755 9.162374 8.406525 5.372009 1.106083 9.250719 10.389675 10.514249 11.530822 11.593901 4.742980 5.520478 4.446334 5.354741 7.513004 4.722803 3.643667 2.497769 2.510722 8.898926 7.634324 6.036553 5.247865 6.077962 0.000000 5.898099 8.636029 2.780264 3.952584 4.071076 6.905228 3.614205 2.182137 8.030205 7.573960 4.429847 1.103804 7.954807 9.351260 9.192611 10.426701 10.362944 4.484672 4.776523 3.592415 4.065428 6.310094 4.506834 3.302400 2.506682 3.106895 8.215464 6.918577 5.243330 4.023487 5.068935 1.796790 0.000000 6.805427 8.957852 2.835258 4.276268 4.969823 7.642735 2.951160 2.206656 8.944069 7.997559 3.975815 1.105146 9.077518 10.196287 10.398569 11.391042 11.489118 4.679974 4.914554 4.740272 5.061941 7.034099 3.685496 2.171236 3.100423 2.575114 8.656117 7.155671 4.486962 3.810336 4.864506 1.783867 1.785735 0.000000 3.281699 4.787201 6.006102 5.126108 3.844620 2.719797 6.928065 6.940974 2.177874 4.223591 6.535694 7.656735 1.097218 3.433524 2.174169 3.912364 3.439852 5.787008 5.061519 4.323234 3.271152 2.525280 7.455112 7.782988 6.541330 7.805488 4.770367 4.816286 7.494319 6.297816 5.818355 8.444265 7.057674 8.259160 0.000000 4.052587 2.614078 7.540684 6.146837 5.618897 2.802930 8.122998 8.551722 2.181561 2.616982 7.850540 9.811233 3.436103 1.093607 3.918232 2.171034 3.437951 6.237340 5.643997 6.406168 5.734891 3.715894 8.045907 9.210062 8.192851 8.949983 2.239985 3.701072 8.550662 8.212351 6.827275 10.569166 9.656284 10.344198 4.343924 0.000000 5.350767 6.275575 8.498062 7.580604 6.259296 4.710493 9.423362 9.369343 3.453129 6.023780 8.955679 10.031770 2.174906 3.920992 1.095901 3.437768 2.181781 8.148520 7.491980 6.603483 5.749588 4.784063 9.932287 10.274094 8.878099 10.239160 6.324912 6.864363 9.865078 8.671265 8.193596 10.757713 9.356426 10.672879 2.501160 5.014090 0.000000 5.830944 4.835001 9.632667 8.290875 7.464586 4.750015 10.328128 10.600776 3.447341 5.022704 9.958419 11.743795 3.911167 2.175322 3.437473 1.095917 2.177720 8.454773 7.888726 8.099861 7.422675 5.504932 10.376285 11.387497 10.134730 11.117826 4.702923 6.126064 10.695393 10.151347 8.942540 12.476562 11.430778 12.345855 5.008268 2.492278 4.346264 0.000000 6.350068 6.306880 10.041130 8.882226 7.732908 5.466983 10.883493 10.959689 3.945336 6.333655 10.429719 11.855286 3.441086 3.446816 2.183512 2.181267 1.095876 9.250154 8.640396 8.197064 7.445167 5.917105 11.180612 11.851298 10.438392 11.679857 6.306843 7.379259 11.261837 10.355581 9.513742 12.576045 11.323630 12.503308 4.346098 4.341962 2.516847 2.512678 0.000000 4.467253 0.990598 5.979133 4.935116 4.961700 2.673869 6.030009 7.334013 3.263404 2.029293 5.310000 8.451784 4.281281 3.561963 5.287645 4.726476 5.480690 5.394967 3.997947 6.042283 4.759804 2.617980 5.982265 7.097933 7.408530 7.721863 2.884356 2.469014 5.770111 5.737738 4.204831 9.410172 8.354286 8.659157 4.600014 3.311871 6.176167 5.301940 6.466959 0.000000 C14H23NOS 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 0 0 0 0 230.22089999999992 AuxInfo=1/0/N:11,12,7,8,17,15,16,13,14,4,5,10,9,6,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,13.3/rA:40SONCCCCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s1;s3;s3;s6;s2s6;s7;s8;s9;s9;s13;s14;s15s16;s4;s4;s5;s5;s6;s7;s7;s8;s8;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7969558 0.1626138 0.1503070 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= 11628 NPrTT= 57041 LenC2= 10051 LenP2D= 31156. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.03D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 215 216 217 217 217 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1073.93478601269 -1074.00992809345 -0.075142080759 -1074.26271739495 -0.252789301501 -1074.27970657005 -0.016989175100 -1074.29104938909 -0.011342819037 -1074.29176272852 -0.000713339431 -1074.29182091665 -0.000058188128 -1074.29183300678 -0.000012090133 -1074.29175182932 0.000081177463 -1074.29175196290 -0.000000133589 -1074.29175209957 -0.000000136669 -1074.29175226331 -0.000000163736 -1074.29175227627 -0.000000012962 -1074.29175227655 -0.000000000275 -1074.29175227657 -0.000000000026 -1074.29175227657 -0.000000000001 -1074.29175228 16 1.069598010236e+03 -5.126378618610e+03 1.678476371959e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400022. IVT= 172222 IEndB= 172222 NGot= 402653184 MDV= 84948363 LenX= 84948363 LenY= 84897746 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= 25200 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323239505. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.07D-14 1.00D-09 XBig12= 3.44D+02 8.63D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.07D-14 1.00D-09 XBig12= 6.70D+01 1.89D+00. 120 vectors produced by pass 2 Test12= 1.07D-14 1.00D-09 XBig12= 2.38D-01 5.87D-02. 120 vectors produced by pass 3 Test12= 1.07D-14 1.00D-09 XBig12= 3.60D-05 6.50D-04. 60 vectors produced by pass 4 Test12= 1.07D-14 1.00D-09 XBig12= 1.02D-08 1.15D-05. 3 vectors produced by pass 5 Test12= 1.07D-14 1.00D-09 XBig12= 6.08D-13 1.04D-07. 2 vectors produced by pass 6 Test12= 1.07D-14 1.00D-09 XBig12= 4.23D-16 1.75D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 545 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 254.196 -2.625 160.063 -1.682 -10.803 141.205 384.023 -12.368 281.922 5.745 -33.587 258.098 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2568.300S 2018-04-17T23:52:29.000+02:00 -88.07354 -18.76275 -13.98990 -9.94957 -9.94234 -9.92526 -9.92301 -9.92246 -9.92223 -9.91557 -9.90293 -9.90256 -9.90206 -9.90147 -9.89971 -9.88759 -9.88470 -7.67391 -5.69737 -5.69268 -5.68290 -0.92874 -0.83829 -0.77792 -0.73700 -0.70252 -0.68963 -0.67038 -0.66278 -0.64754 -0.61007 -0.57543 -0.56282 -0.54259 -0.53990 -0.51360 -0.50826 -0.46891 -0.43945 -0.43589 -0.43150 -0.42012 -0.41024 -0.40191 -0.39716 -0.39184 -0.38324 -0.36922 -0.36183 -0.35565 -0.35151 -0.34578 -0.34186 -0.33547 -0.32317 -0.31639 -0.31256 -0.31110 -0.30120 -0.29784 -0.29516 -0.29373 -0.27815 -0.26676 -0.22817 -0.21930 -0.21689 -0.18747 -0.16397 -0.04762 -0.03230 0.00009 0.02131 0.04910 0.06896 0.07553 0.08391 0.09402 0.09508 0.09943 0.10683 0.11508 0.11879 0.11940 0.13149 0.13343 0.13674 0.14392 0.14464 0.15235 0.15900 0.16382 0.16541 0.16798 0.17018 0.17948 0.18298 0.18426 0.18991 0.19106 0.19539 0.20241 0.20982 0.21337 0.22123 0.22801 0.24055 0.25428 0.26615 0.26713 0.27355 0.27696 0.28224 0.28954 0.29911 0.29985 0.30762 0.31191 0.32127 0.33707 0.33762 0.34208 0.35107 0.35240 0.35884 0.37041 0.37408 0.37690 0.38586 0.39714 0.40002 0.40771 0.40941 0.41434 0.41956 0.42966 0.43712 0.44974 0.45214 0.45410 0.46314 0.47769 0.48478 0.49054 0.49697 0.50099 0.50813 0.54741 0.56823 0.61162 0.62438 0.63108 0.63747 0.65223 0.66818 0.69582 0.71496 0.72034 0.74118 0.76231 0.79380 0.82415 0.82865 0.85261 0.86164 0.87337 0.89597 0.91039 0.91491 0.93386 0.93913 0.95005 0.96275 0.96834 0.97655 1.00880 1.01421 1.02036 1.03706 1.05891 1.06431 1.08081 1.08285 1.08996 1.10235 1.10404 1.10830 1.12166 1.14350 1.17036 1.17408 1.19513 1.20770 1.26726 1.28962 1.30602 1.31936 1.36407 1.38170 1.42060 1.49199 1.52656 1.65232 5.16112 5.19975 5.27255 7.44936 22.31561 22.48631 22.52987 22.53794 22.55181 22.56009 22.56560 22.62078 22.63256 22.64190 22.65057 22.68797 22.69331 22.78184 31.54051 41.47868 191.68971 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 37 38 39 40 S O N C 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 H H H H H H H H 0.163026 -0.425271 -0.105769 -0.294580 -0.690564 -0.589215 -0.329425 -0.326480 0.521024 -0.350310 -0.669112 -0.669841 -0.371836 -0.366388 -0.233115 -0.241304 -0.239225 0.217603 0.204331 0.255494 0.256510 0.253473 0.191445 0.207871 0.206371 0.194127 0.229710 0.216748 0.210144 0.229044 0.199917 0.208253 0.226765 0.208015 0.233204 0.258330 0.223949 0.225034 0.227704 0.334346 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S O N C C C C C C C C C C C C C C 0.163026 -0.090925 -0.105769 0.127354 -0.178561 -0.335743 0.069890 0.074018 0.521024 0.096148 -0.030007 -0.026808 -0.138632 -0.108058 -0.009166 -0.016270 -0.011521 0.00000 1.04862561e+00 5.04538419e-03 5.83303797e-01 2.54195671e+02 -2.62515934e+00 1.60063441e+02 -1.68234849e+00 -1.08031179e+01 1.41204946e+02 -10.3706 -0.0025 -0.0020 -0.0008 3.1058 7.8442 12.1806 17.9686 23.3327 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.5539 17.3475 23.2754 36.0668 61.0086 64.1896 81.8288 88.5108 117.4704 147.9907 156.7954 195.2754 212.4366 216.3731 224.4249 241.5280 269.0391 288.6133 292.0723 334.4389 344.4367 387.6738 399.3604 442.4092 457.5721 476.3959 477.7539 577.9469 616.1711 676.9758 687.6727 698.7951 741.4359 750.8984 768.1076 786.0007 793.5577 796.6093 845.3480 910.3444 918.4096 936.1072 971.5133 979.0376 982.0600 991.3396 993.5296 1003.2606 1027.5265 1042.2322 1047.9282 1072.9859 1074.8347 1083.9322 1088.1869 1098.6501 1135.0091 1148.8176 1171.9158 1179.1853 1194.4658 1202.8541 1206.9222 1219.5153 1246.8461 1280.5822 1289.1544 1294.5415 1298.7749 1316.0483 1340.1283 1356.2162 1362.7078 1369.0793 1371.7909 1385.4163 1385.8567 1388.5606 1436.3906 1438.9691 1459.8360 1462.2336 1470.3305 1473.9185 1477.5956 1479.6498 1485.8398 1485.9013 1489.7391 1592.9198 1612.3785 2857.2820 2865.9872 2900.8162 2980.7439 2983.7121 2985.0405 2992.4114 3020.5957 3023.0390 3034.4785 3042.8814 3072.3923 3076.1488 3088.4093 3091.3214 3091.9904 3094.5623 3116.7621 3127.3090 3141.0927 3157.5686 3172.1653 3562.3988 3.8658 4.3355 4.0844 4.2177 3.1206 2.4825 2.4083 3.3349 3.0390 1.7125 2.9747 2.1299 2.0674 2.0630 1.8764 2.0953 2.1363 1.7045 2.1296 4.0277 5.7019 3.0788 2.7805 2.7699 3.9885 3.4153 2.7618 3.4446 6.3590 4.7691 4.4554 1.5030 1.3677 2.2173 3.7828 2.1214 1.1356 1.2383 1.2558 1.9080 1.4838 3.7199 1.4312 1.8965 2.3233 3.7190 1.4517 1.6128 2.2718 3.2683 2.7686 2.8854 1.8453 2.1565 1.5319 1.6827 1.3371 1.3978 1.0658 1.1638 1.1177 2.2220 2.2704 1.4682 1.3536 1.1155 1.2227 1.2320 1.2753 1.4014 1.3482 1.3316 1.3247 1.2083 1.3629 6.6180 1.2366 1.2332 1.0950 2.1461 1.0593 1.0533 1.0565 1.1116 1.0581 1.0643 1.0680 2.1507 1.0743 5.9914 6.0136 1.0720 1.0713 1.0705 1.0358 1.0360 1.0739 1.0779 1.0606 1.0857 1.0876 1.0886 1.0981 1.0983 1.0967 1.1003 1.1003 1.1061 1.0863 1.0874 1.0932 1.0976 1.0973 1.0663 0.0003 0.0008 0.0013 0.0032 0.0068 0.0060 0.0095 0.0154 0.0247 0.0221 0.0431 0.0479 0.0550 0.0569 0.0557 0.0720 0.0911 0.0837 0.1070 0.2654 0.3986 0.2726 0.2613 0.3194 0.4920 0.4567 0.3714 0.6779 1.4225 1.2878 1.2414 0.4324 0.4430 0.7366 1.3149 0.7722 0.4214 0.4630 0.5288 0.9316 0.7374 1.9206 0.7959 1.0711 1.3202 2.1534 0.8443 0.9564 1.4132 2.0917 1.7913 1.9572 1.2561 1.4928 1.0688 1.1967 1.0149 1.0869 0.8624 0.9535 0.9395 1.8942 1.9486 1.2865 1.2398 1.0778 1.1972 1.2164 1.2674 1.4301 1.4266 1.4430 1.4493 1.3344 1.5111 7.4840 1.3993 1.4009 1.3311 2.6182 1.3300 1.3270 1.3457 1.4228 1.3611 1.3729 1.3892 2.7978 1.4048 8.9571 9.2113 5.1563 5.1846 5.3073 5.4223 5.4343 5.6380 5.6868 5.7013 5.8458 5.9006 5.9389 6.1075 6.1233 6.1633 6.1954 6.1980 6.2407 6.2175 6.2657 6.3551 6.4475 6.5053 7.9732 0.1303 0.2573 0.4225 0.2840 0.3795 0.2772 0.2221 1.2471 1.0234 1.2744 0.7808 0.6866 16.6514 2.2384 4.1077 27.4343 22.7397 94.4542 2.9279 1.0000 0.7319 6.8411 0.4294 6.0153 24.1744 4.3789 5.9527 1.6051 0.2917 27.1412 23.2853 76.2268 7.9810 10.9157 2.2711 25.4469 5.9218 3.6225 0.0352 2.2796 3.3538 112.9740 1.0636 3.8716 5.9088 0.1553 0.1072 3.7930 6.3406 2.4435 5.2412 53.2627 21.3027 2.0251 6.9675 39.3393 29.0816 2.1373 1.0965 15.3766 1.9554 41.0715 5.4849 14.5198 4.8684 0.4183 20.1387 21.1946 17.9101 6.3591 3.2785 1.4172 2.2500 15.8500 6.9641 0.2016 19.1171 23.5789 8.8067 6.4103 0.8583 5.8819 3.6556 12.4033 2.6770 18.8173 9.8775 13.1543 9.8446 1.1972 3.1259 37.4146 159.4484 75.5190 28.0665 36.4433 38.0696 38.9337 15.2052 15.0270 14.9023 21.9383 65.6536 67.1643 19.4055 25.4852 56.1181 17.7652 7.6855 1.8078 32.5172 36.2200 8.7912 9.5563 16 8 7 6 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 1 1 1 1 1 1 1 1 0.00 0.00 0.07 0.02 -0.01 0.15 0.03 0.01 -0.03 0.04 -0.02 -0.04 0.01 0.03 0.05 -0.02 -0.02 0.07 0.06 0.03 -0.14 0.01 -0.07 0.04 -0.03 -0.02 0.01 0.01 0.01 0.12 0.08 0.15 -0.20 -0.01 -0.03 0.10 -0.06 -0.09 -0.07 -0.01 0.05 0.03 -0.08 -0.09 -0.13 -0.03 0.05 -0.03 -0.06 -0.02 -0.11 0.03 -0.11 -0.05 0.06 0.02 -0.12 -0.01 0.00 0.12 0.03 0.12 0.05 -0.05 -0.05 0.09 0.08 -0.04 -0.21 0.06 0.03 -0.13 -0.01 -0.10 0.10 0.03 -0.15 0.00 0.02 0.05 0.11 0.02 0.00 0.14 0.10 0.17 -0.28 0.07 0.23 -0.14 0.09 0.16 -0.22 -0.03 -0.09 0.16 -0.03 0.05 0.15 0.01 0.00 0.04 -0.08 -0.14 -0.09 0.01 0.10 0.10 -0.10 -0.14 -0.20 -0.01 0.10 -0.01 -0.07 -0.02 -0.16 0.01 -0.04 0.15 0.01 -0.06 0.15 -0.02 -0.02 -0.04 0.04 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