Gaussian 09 GINC-KIMIK2063 CBGUSER 000183791 EM64L-G09RevD.01 14-Oct-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 348.29059999999976 0 1 AuxInfo=1/0/N:17,15,16,12,13,22,23,18,19,8,9,21,20,10,14,24,25,11,26,7,5,6,3,2,4,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,17.3,18.3,19.3,23.1,24.1,25.1/rA:44SO1O1O1NNCCCC3C3C3C3C3C3C3C3C3C3C3CC3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7s8;s7;s2s5s7;s10;s10;s5;s12;s13;s15s16;s14;s14;;s20;s18s20;s19s20;s1s21;s3s6s24;s1s4s6;s8;s8;s9;s9;s12;s13;s5;s15;s16;s17;s18;s19;s21;s21;s24;s22;s23;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7725.inp" -scrdir="/scratch/" chk=000183791.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 000183791 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 32 16 16 16 14 14 12 12 12 12 12 12 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 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 0 0 0 0 0 0 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 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 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 R41 R42 R43 R44 R45 R46 R47 1 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 20 21 21 21 22 23 24 24 24 26 11 25 26 11 14 33 25 26 44 8 9 10 11 9 27 28 29 30 12 13 15 31 16 32 18 19 17 34 17 35 36 22 37 23 38 21 22 23 24 39 40 42 43 25 41 1.8297 1.7999 1.2144 1.2059 1.1928 1.41 1.4299 1.0246 1.4267 1.4158 1.026 1.5294 1.5301 1.4908 1.5194 1.5071 1.0899 1.0893 1.0888 1.0932 1.4035 1.4025 1.3969 1.0904 1.3978 1.0883 1.4122 1.4061 1.3991 1.0896 1.3983 1.0892 1.0887 1.3928 1.0875 1.3939 1.0966 1.5039 1.4036 1.4027 1.5251 1.1121 1.1164 1.09 1.0915 1.5185 1.1215 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A72 A73 A74 A75 A76 A77 A78 A79 24 11 11 14 25 25 26 8 8 9 9 10 7 7 9 9 27 7 7 8 8 29 7 7 12 2 2 5 10 10 15 10 10 16 5 5 18 12 12 17 13 13 17 15 15 16 14 14 22 14 14 23 21 21 22 20 20 20 24 24 39 18 18 20 19 19 20 1 1 1 21 21 25 3 3 6 1 1 4 1 5 5 5 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 26 14 33 33 26 44 44 10 11 10 11 11 27 28 27 28 28 29 30 29 30 30 12 13 13 5 7 7 15 31 31 16 32 32 18 19 19 17 34 34 17 35 35 16 36 36 22 37 37 23 38 38 22 23 23 24 39 40 39 40 40 20 42 42 20 43 43 21 25 41 25 41 41 6 24 24 4 6 6 95.2123 126.0383 118.1679 115.7234 118.7247 120.1877 121.0848 121.0978 116.6771 119.3574 116.061 113.9298 119.1922 119.0053 119.721 119.7233 110.698 118.8528 118.2518 120.1305 119.8553 111.0131 119.2537 120.7947 119.9477 122.8659 123.464 113.659 119.882 119.8732 120.2447 119.8496 120.2276 119.9201 117.332 122.6466 120.0201 120.1872 119.8279 119.9849 120.2173 119.8348 119.9477 119.9161 120.0182 120.0657 119.6167 120.7575 119.6257 119.5949 120.3802 120.0247 120.0812 120.5726 119.3458 111.2355 110.7122 110.0462 110.9485 109.1463 104.5366 120.6423 119.3515 120.0059 120.78 119.0928 120.1272 110.0235 106.4115 108.5193 111.98 110.4478 109.3247 120.9239 127.0975 111.9763 125.8783 107.6536 126.4681 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 26 26 26 24 24 14 14 33 33 11 11 33 33 26 26 44 44 25 25 44 44 10 10 11 11 10 10 11 11 8 8 9 9 11 11 8 8 9 9 10 10 27 27 28 28 7 7 13 13 7 7 12 12 10 10 31 31 10 10 32 32 5 5 19 19 5 5 18 18 12 12 34 34 13 13 35 35 14 14 37 37 14 14 38 38 22 22 22 23 23 23 21 21 23 23 21 21 22 22 20 20 20 39 39 39 40 40 40 1 1 21 21 41 41 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 26 26 11 11 11 11 14 14 14 14 25 25 25 25 26 26 26 26 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 22 22 22 22 23 23 23 23 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 21 25 41 4 6 2 7 2 7 18 19 18 19 3 24 3 24 1 4 1 4 27 28 27 28 29 30 29 30 12 13 12 13 12 13 2 5 2 5 2 5 29 30 29 30 15 31 15 31 16 32 16 32 17 34 17 34 17 35 17 35 22 37 22 37 23 38 23 38 16 36 16 36 15 36 15 36 20 42 20 42 20 43 20 43 24 39 40 24 39 40 18 42 18 42 19 43 19 43 1 25 41 1 25 41 1 25 41 3 6 3 6 3 6 -122.7181 -1.2098 116.3372 -179.4605 0.5926 1.327 -179.8497 178.132 -3.0447 178.3734 -2.0562 1.4997 -178.9299 179.2628 -1.2498 -0.1262 179.3612 0.2803 -179.6662 179.6636 -0.2829 -142.5381 -1.9421 3.8901 144.4861 -0.4258 139.1116 -142.906 -3.3686 -139.4689 41.2547 -69.9784 110.7453 73.2545 -106.0219 82.7075 -96.1078 16.0039 -162.8113 -128.4934 52.6914 142.9869 -1.2247 0.3722 -143.8394 -179.3403 0.6845 -0.0577 179.9671 179.3944 -1.2081 0.1231 179.5206 0.0093 -179.9967 179.9844 -0.0216 -0.1405 179.7453 -179.5399 0.3459 179.5253 -0.4428 -0.0569 179.975 -179.5601 0.5675 -0.0009 -179.8733 -0.0263 -179.9608 179.9797 0.0452 0.0921 -179.9734 -179.7935 0.1409 0.1319 -179.6957 -179.8996 0.2728 -0.0157 -179.9696 179.8572 -0.0967 -80.7484 155.4026 40.3397 99.4718 -24.3772 -139.4401 -179.9304 -0.1039 -0.1479 179.6786 179.8706 -0.176 0.0892 -179.9574 -69.9012 171.9751 49.8788 53.8134 -64.3102 173.5934 168.4849 50.3612 -71.7352 -179.0133 1.5381 -58.761 121.7904 63.9751 -115.4735 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 250 264 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 44 44 44 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= 19306 NPrTT= 98502 LenC2= 14895 LenP2D= 45683. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 5.90D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00096 0.00154 0.00422 0.00445 0.00512 0.01141 0.01178 0.01410 0.01428 0.01502 0.01597 0.01638 0.01781 0.01978 0.02027 0.02058 0.02061 0.02078 0.02082 0.02096 0.02101 0.02105 0.02110 0.02113 0.02116 0.02121 0.02124 0.02132 0.02219 0.02300 0.02715 0.03020 0.03134 0.03350 0.03765 0.03969 0.04179 0.04865 0.05040 0.05600 0.05653 0.08020 0.09047 0.09508 0.10518 0.12639 0.12884 0.15749 0.15822 0.15990 0.15996 0.15999 0.16000 0.16005 0.16007 0.16009 0.16015 0.16019 0.16165 0.16224 0.17898 0.18929 0.20907 0.21960 0.22006 0.22042 0.22051 0.22211 0.22938 0.23270 0.23526 0.23625 0.23987 0.24153 0.24229 0.24828 0.24988 0.25094 0.25162 0.25633 0.25700 0.28934 0.29615 0.29911 0.30435 0.31440 0.31838 0.31909 0.32382 0.32693 0.33797 0.33888 0.34451 0.34645 0.34794 0.34808 0.34841 0.34860 0.34912 0.34928 0.34960 0.34997 0.35089 0.35660 0.37379 0.39643 0.40964 0.41460 0.41601 0.41861 0.42057 0.43334 0.43403 0.43646 0.44438 0.44844 0.45106 0.45547 0.45801 0.45995 0.46421 0.51660 0.54754 0.86646 1.00092 1.04221 RFO step: Lambda=-1.59100830D-08. 1 2 0.00128677 0.00000083 0.00000051 0.00000001 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 R41 R42 R43 R44 R45 R46 R47 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 A72 A73 A74 A75 A76 A77 A78 A79 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 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 3.60403 3.50701 2.40001 2.37157 2.34897 2.63167 2.68570 1.93661 2.64851 2.66925 1.93596 2.92803 2.92802 2.85125 2.88186 2.87541 2.06571 2.06697 2.06707 2.06571 2.68435 2.68470 2.67051 2.07193 2.67034 2.07197 2.68775 2.68459 2.67377 2.07062 2.67385 2.07065 2.07043 2.65811 2.07411 2.66546 2.06198 2.87234 2.68181 2.67730 2.93619 2.08796 2.09246 2.07365 2.07208 2.90199 2.08570 1.59715 2.24615 2.01281 2.02423 2.09985 2.10472 2.07860 2.08220 1.98390 2.08294 1.98360 2.06585 2.02633 2.03781 2.04390 2.06408 2.03109 2.03953 2.02617 2.06441 2.04389 2.02999 2.10595 2.10582 2.07078 2.16116 2.11596 2.00607 2.10732 2.07874 2.09708 2.10712 2.07874 2.09728 2.04740 2.15383 2.08195 2.09627 2.09249 2.09442 2.09646 2.09247 2.09425 2.08841 2.09746 2.09729 2.10144 2.09052 2.09120 2.08422 2.08147 2.11749 2.10262 2.12040 2.05996 1.96773 1.93729 1.92974 1.89772 1.85117 1.87599 2.11145 2.08180 2.08986 2.12733 2.07317 2.08268 1.96942 1.87072 1.86587 1.94931 1.91344 1.89157 2.16622 2.16325 1.95363 2.19340 1.90338 2.18640 -2.14394 0.00917 2.03438 3.13260 -0.00825 0.00093 -3.14022 -3.14129 0.00074 -3.13334 0.00396 0.00889 -3.13700 3.13028 0.00215 -0.00420 -3.13233 0.00522 -3.13562 3.13980 -0.00104 -2.50753 -0.00778 0.06203 2.56178 0.00868 2.50870 -2.56160 -0.06158 -2.17853 1.00201 -0.98210 2.19845 1.56162 -1.54102 0.56087 -2.58115 -0.57070 2.57046 3.13619 -0.00583 2.56939 -0.00018 -0.00194 -2.57152 -3.10818 0.04291 -0.00477 -3.13687 3.10789 -0.04368 0.00448 3.13609 0.00364 -3.13580 3.13563 -0.00381 -0.00304 3.13541 -3.13455 0.00390 3.14118 0.00604 0.00370 -3.13144 -3.14035 -0.00229 -0.00314 3.13493 -0.00210 -3.13778 3.13734 0.00166 0.00180 3.13749 -3.13664 -0.00096 -0.00060 -3.12871 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0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00006 -0.00002 -0.00001 -0.00007 0.00004 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00013 0.00000 0.00004 -0.00008 -0.00006 -0.00004 0.00001 -0.00001 0.00000 -0.00004 0.00000 0.00004 0.00003 0.00001 -0.00001 0.00010 -0.00004 -0.00005 -0.00011 -0.00004 -0.00010 0.00041 0.00046 0.00040 0.00044 -0.00004 -0.00005 -0.00002 -0.00003 0.00006 -0.00008 0.00004 -0.00010 -0.00013 -0.00023 -0.00004 -0.00014 0.00012 0.00012 0.00009 0.00010 -0.00049 -0.00054 -0.00063 -0.00067 -0.00059 -0.00063 -0.00017 -0.00012 -0.00020 -0.00015 -0.00015 -0.00009 0.00018 0.00010 0.00031 0.00023 -0.00010 -0.00012 -0.00006 -0.00008 0.00011 0.00016 0.00007 0.00012 0.00001 0.00001 0.00002 0.00003 -0.00003 0.00001 -0.00008 -0.00004 0.00011 0.00010 0.00006 0.00006 -0.00008 -0.00020 -0.00004 -0.00015 0.00004 0.00000 0.00003 -0.00001 -0.00003 0.00001 -0.00006 -0.00002 -0.00004 -0.00005 -0.00003 -0.00005 -0.00002 -0.00007 0.00009 0.00004 -0.00199 -0.00202 -0.00210 -0.00208 -0.00211 -0.00219 -0.00010 -0.00009 -0.00002 0.00000 0.00013 0.00018 0.00005 0.00010 -0.00002 -0.00005 0.00008 0.00005 0.00001 0.00015 0.00005 0.00002 0.00015 0.00000 0.00001 0.00012 0.00013 -0.00003 -0.00002 3.60390 3.50706 2.40002 2.37157 2.34903 2.63169 2.68568 1.93662 2.64849 2.66916 1.93596 2.92800 2.92808 2.85131 2.88171 2.87537 2.06572 2.06696 2.06706 2.06571 2.68433 2.68471 2.67051 2.07192 2.67033 2.07196 2.68774 2.68461 2.67375 2.07062 2.67385 2.07064 2.07043 2.65811 2.07411 2.66544 2.06198 2.87232 2.68179 2.67732 2.93623 2.08797 2.09244 2.07364 2.07208 2.90205 2.08571 1.59715 2.24617 2.01277 2.02424 2.09984 2.10476 2.07856 2.08209 1.98399 2.08277 1.98371 2.06591 2.02628 2.03798 2.04389 2.06419 2.03094 2.03942 2.02622 2.06441 2.04387 2.03004 2.10596 2.10583 2.07076 2.16117 2.11592 2.00609 2.10733 2.07876 2.09706 2.10712 2.07874 2.09728 2.04741 2.15384 2.08193 2.09628 2.09249 2.09442 2.09646 2.09248 2.09424 2.08841 2.09746 2.09731 2.10145 2.09051 2.09120 2.08423 2.08146 2.11748 2.10264 2.12039 2.05995 1.96772 1.93735 1.92973 1.89771 1.85110 1.87602 2.11146 2.08181 2.08984 2.12734 2.07315 2.08270 1.96955 1.87071 1.86591 1.94923 1.91338 1.89153 2.16623 2.16324 1.95363 2.19336 1.90339 2.18644 -2.14391 0.00919 2.03437 3.13270 -0.00829 0.00088 -3.14033 -3.14133 0.00064 -3.13293 0.00441 0.00929 -3.13655 3.13024 0.00210 -0.00421 -3.13236 0.00528 -3.13570 3.13985 -0.00114 -2.50766 -0.00801 0.06199 2.56163 0.00880 2.50883 -2.56150 -0.06148 -2.17903 1.00148 -0.98272 2.19778 1.56102 -1.54166 0.56069 -2.58127 -0.57091 2.57031 3.13604 -0.00593 2.56958 -0.00008 -0.00163 -2.57128 -3.10829 0.04279 -0.00483 -3.13694 3.10800 -0.04352 0.00454 3.13621 0.00364 -3.13579 3.13566 -0.00378 -0.00307 3.13542 -3.13463 0.00386 3.14129 0.00614 0.00376 -3.13138 -3.14044 -0.00248 -0.00317 3.13478 -0.00206 -3.13778 3.13737 0.00165 0.00178 3.13750 -3.13671 -0.00098 -0.00064 -3.12877 3.13450 0.00637 -0.00052 -3.14032 -3.13839 0.00499 -1.43438 2.71481 0.63440 1.68489 -0.44911 -2.52952 3.11704 -0.03808 -0.00298 3.12508 -3.11621 0.02358 0.00358 -3.13981 -1.19021 2.98406 0.88735 0.96593 -1.14298 3.04349 2.97881 0.86989 -1.22682 -3.13628 -0.00811 -0.97072 2.15745 1.13877 -2.01625 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000006 0.008056 0.001287 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.881985e-08 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 R41 R42 R43 R44 R45 R46 R47 1 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 20 21 21 21 22 23 24 24 24 26 11 25 26 11 14 33 25 26 44 8 9 10 11 9 27 28 29 30 12 13 15 31 16 32 18 19 17 34 17 35 36 22 37 23 38 21 22 23 24 39 40 42 43 25 41 1.9072 1.8558 1.27 1.255 1.243 1.3926 1.4212 1.0248 1.4015 1.4125 1.0245 1.5494 1.5494 1.5088 1.525 1.5216 1.0931 1.0938 1.0938 1.0931 1.4205 1.4207 1.4132 1.0964 1.4131 1.0964 1.4223 1.4206 1.4149 1.0957 1.4149 1.0957 1.0956 1.4066 1.0976 1.4105 1.0912 1.52 1.4192 1.4168 1.5538 1.1049 1.1073 1.0973 1.0965 1.5357 1.1037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A72 A73 A74 A75 A76 A77 A78 A79 24 11 11 14 25 25 26 8 8 9 9 10 7 7 9 9 27 7 7 8 8 29 7 7 12 2 2 5 10 10 15 10 10 16 5 5 18 12 12 17 13 13 17 15 15 16 14 14 22 14 14 23 21 21 22 20 20 20 24 24 39 18 18 20 19 19 20 1 1 1 21 21 25 3 3 6 1 1 4 1 5 5 5 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 26 14 33 33 26 44 44 10 11 10 11 11 27 28 27 28 28 29 30 29 30 30 12 13 13 5 7 7 15 31 31 16 32 32 18 19 19 17 34 34 17 35 35 16 36 36 22 37 37 23 38 38 22 23 23 24 39 40 39 40 40 20 42 42 20 43 43 21 25 41 25 41 41 6 24 24 4 6 6 91.5097 128.6949 115.3254 115.9798 120.3125 120.5916 119.0948 119.3015 113.669 119.3435 113.6519 118.3642 116.1 116.7582 117.1066 118.2631 116.3731 116.8562 116.0911 118.2817 117.1062 116.3101 120.6622 120.6544 118.6467 123.8253 121.2354 114.9393 120.7407 119.1031 120.1539 120.729 119.103 120.1655 117.3073 123.4051 119.2872 120.1075 119.8907 120.0017 120.1181 119.8899 119.9917 119.6573 120.1757 120.1661 120.4039 119.7782 119.8168 119.4171 119.2593 121.3233 120.4714 121.4898 118.027 112.7428 110.9987 110.5661 108.7313 106.064 107.4861 120.977 119.2784 119.7401 121.8872 118.784 119.3287 112.8395 107.1841 106.9063 111.6871 109.6319 108.3789 124.1155 123.9451 111.9345 125.6728 109.0559 125.2714 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 26 26 26 24 24 14 14 33 33 11 11 33 33 26 26 44 44 25 25 44 44 10 10 11 11 10 10 11 11 8 8 9 9 11 11 8 8 9 9 10 10 27 27 28 28 7 7 13 13 7 7 12 12 10 10 31 31 10 10 32 32 5 5 19 19 5 5 18 18 12 12 34 34 13 13 35 35 14 14 37 37 14 14 38 38 22 22 22 23 23 23 21 21 23 23 21 21 22 22 20 20 20 39 39 39 40 40 40 1 1 21 21 41 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 26 26 11 11 11 11 14 14 14 14 25 25 25 25 26 26 26 26 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 22 22 22 22 23 23 23 23 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 21 25 41 4 6 2 7 2 7 18 19 18 19 3 24 3 24 1 4 1 4 27 28 27 28 29 30 29 30 12 13 12 13 12 13 2 5 2 5 2 5 29 30 29 30 15 31 15 31 16 32 16 32 17 34 17 34 17 35 17 35 22 37 22 37 23 38 23 38 16 36 16 36 15 36 15 36 20 42 20 42 20 43 20 43 24 39 40 24 39 40 18 42 18 42 19 43 19 43 1 25 41 1 25 41 1 25 41 3 6 3 6 3 -122.8385 0.5257 116.5616 179.4845 -0.4725 0.0534 -179.9214 -179.9829 0.0424 -179.5271 0.2268 0.5093 -179.7368 179.3518 0.123 -0.2404 -179.4692 0.2993 -179.6579 179.8976 -0.0596 -143.6709 -0.4458 3.554 146.7791 0.4974 143.7381 -146.7688 -3.5282 -124.8207 57.4111 -56.27 125.9618 89.474 -88.2942 32.1353 -147.8892 -32.6988 147.2766 179.6904 -0.3342 147.2155 -0.0103 -0.1113 -147.337 -178.0858 2.4584 -0.2735 -179.7293 178.069 -2.5026 0.2565 179.685 0.2083 -179.6684 179.6585 -0.2183 -0.1743 179.6456 -179.5967 0.2232 179.9761 0.3461 0.2117 -179.4183 -179.929 -0.131 -0.1797 179.6182 -0.1201 -179.7816 179.7565 0.0949 0.1033 179.7648 -179.7164 -0.0549 -0.0346 -179.262 179.5953 0.3679 -0.0285 -179.9231 -179.8222 0.2833 -82.0697 155.6628 36.4684 96.6561 -25.6114 -144.8058 178.5991 -2.177 -0.17 179.0539 -178.5534 1.3406 0.2025 -179.9035 -68.1928 170.9771 50.8367 55.3411 -65.489 174.3706 170.67 49.8399 -70.3004 -179.6959 -0.4655 -55.6247 123.6056 65.2481 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 348.29059999999976 AuxInfo=1/0/N:17,15,16,12,13,22,23,18,19,8,9,21,20,10,14,24,25,11,26,7,5,6,3,2,4,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,17.3,18.3,19.3,23.1,24.1,25.1/rA:44SO1O1O1NNCCCC3C3C3C3C3C3C3C3C3C3C3CC3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7s8;s7;s2s5s7;s10;s10;s5;s12;s13;s15s16;s14;s14;;s20;s18s20;s19s20;s1s21;s3s6s24;s1s4s6;s8;s8;s9;s9;s12;s13;s5;s15;s16;s17;s18;s19;s21;s21;s24;s22;s23;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.975672 0.000000 3.874796 9.596080 0.000000 2.679353 9.318322 4.605930 0.000000 6.589531 2.306766 8.539761 9.204636 0.000000 2.605704 9.376893 2.292945 2.331198 8.774468 0.000000 8.695982 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3.448399 3.449920 4.723221 2.172218 3.906752 5.368298 6.685337 7.830762 6.455539 6.732044 6.734959 6.456785 4.963685 4.922317 2.303952 5.426339 5.387773 5.628719 0.000000 5.231171 2.196113 7.753598 7.700523 2.746422 7.520213 4.299302 5.019796 5.017068 5.293832 2.785895 5.968068 5.956121 2.173490 7.102213 7.091872 7.604620 3.439139 1.091153 3.462731 4.747865 3.920356 2.186404 5.538757 6.971649 6.952458 4.614476 6.014899 6.011559 4.609413 5.850934 5.829685 3.753996 7.780248 7.763912 8.582142 4.346220 0.000000 3.018078 6.951379 3.396507 4.805327 6.298804 3.554266 8.614019 9.564776 9.623992 9.099845 7.147543 9.527736 9.408913 4.891007 10.214658 10.103413 10.489196 4.612616 4.103995 2.175953 1.104903 3.435923 2.707432 2.176602 2.832515 3.752170 9.213703 10.431868 10.523840 9.315014 9.527256 9.315877 6.894816 10.714152 10.525657 11.175908 5.566224 4.809392 0.000000 3.830750 7.478926 2.678203 5.741208 6.265834 3.916790 8.707061 9.809469 9.894210 8.897101 7.370387 9.220703 9.050060 4.882009 9.676329 9.513279 9.817760 4.105928 4.597408 2.172294 1.107281 2.727816 3.405665 2.142985 2.665229 4.534531 9.616760 10.571493 10.704510 9.759178 9.342701 9.042302 6.615035 10.124951 9.847194 10.364788 4.812546 5.544552 1.783846 0.000000 2.465709 7.534334 2.819077 4.581370 6.278433 3.123343 8.647946 9.942727 9.637899 8.792176 7.375230 8.754345 9.262876 4.988773 9.191458 9.677234 9.643994 4.223601 4.812864 2.741575 2.187388 3.046280 3.805370 1.103704 2.155287 3.390244 9.913795 10.782524 10.307909 9.402328 8.627552 9.524387 6.575647 9.396563 10.227230 10.171446 4.841506 5.732149 3.088084 2.538580 0.000000 4.766412 6.417601 4.513170 7.246335 4.593915 5.686546 7.011820 8.305295 8.306179 6.880825 5.915709 7.031187 7.005259 3.443978 7.304514 7.279134 7.425437 2.166196 3.926465 2.182465 2.757860 1.097328 3.430380 3.361403 4.428966 6.035871 8.368397 8.960677 8.963424 8.369674 7.241595 7.197546 4.629202 7.703730 7.661554 7.907485 2.489022 5.017525 3.771837 2.545409 2.882213 0.000000 3.359209 4.701978 5.651319 5.619902 4.659678 5.271953 6.680705 7.490107 7.486559 7.460018 5.157829 7.992501 7.978353 3.432637 8.938075 8.925073 9.371522 3.905684 2.163615 2.175173 2.768906 3.427285 1.096495 3.596811 4.821970 4.813115 7.058240 8.447079 8.442365 7.051853 7.880275 7.855307 5.499125 9.512383 9.491209 10.226692 5.003231 2.505900 2.491173 3.725259 4.183428 4.340955 0.000000 3.654045 10.601542 2.631468 2.631163 9.875649 1.024466 12.195411 13.317403 13.047651 12.571885 10.777862 12.635996 13.057288 8.500165 13.176367 13.581008 13.639438 7.979833 7.837223 5.810533 4.449545 6.686189 6.508959 3.398824 2.115476 2.109974 13.075965 14.242433 13.817220 12.617791 12.429092 13.180180 10.354729 13.385015 14.086050 14.186034 8.733619 8.502681 4.349304 4.646624 4.029424 6.537237 6.198060 0.000000 0.4336273 0.0647026 0.0604082 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= 284 284 284 284 285 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 19306 NPrTT= 98502 LenC2= 14747 LenP2D= 45229. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 6.38D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 284 284 284 284 284 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1504.12427737104 -1503.79741552925 0.326861841786 -1504.50510602893 -0.707690499675 -1504.63192003481 -0.126814005881 -1504.64772968004 -0.015809645237 -1504.66034796187 -0.012618281826 -1504.66167277247 -0.001324810600 -1504.66173218901 -0.000059416541 -1504.66174778629 -0.000015597283 -1504.66175104803 -0.000003261740 -1504.66175645996 -0.000005411929 -1504.66175288424 0.000003575721 -1504.66175833797 -0.000005453728 -1504.66175847267 -0.000000134701 -1504.66175847427 -0.000000001599 -1504.66175847457 -0.000000000303 -1504.66175847453 0.000000000039 -1504.66175847454 -0.000000000002 -1504.66175847 18 1.499551881817e+03 -8.003589605662e+03 2.760134226417e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299534 IEndB= 299534 NGot= 402653184 MDV= 402463011 LenX= 402463011 LenY= 402370154 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.36250601e+00 1.97786248e-01 1.61331424e+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 37 38 39 40 41 42 43 44 16 8 8 8 7 7 6 6 6 6 6 6 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 0.031065760 -0.013936816 -0.023514039 -0.023217424 0.011816001 -0.068382432 -0.024522665 0.032426684 0.061950397 -0.034600761 -0.038464232 -0.065221773 -0.003807575 -0.000305725 -0.003854843 0.007638833 0.002842736 0.002306243 -0.000632580 -0.000214730 -0.004570542 0.002574239 0.013626874 0.010375835 0.000300833 -0.003586471 -0.015103283 0.001590425 0.009298786 -0.001857189 0.017608804 -0.007576103 0.064835484 -0.001555846 -0.002786714 -0.005378054 -0.000097806 0.002169214 0.003518071 0.019562157 -0.001082733 0.003569852 -0.000772577 -0.009148344 -0.006187029 0.002616232 0.000299675 0.011399484 0.002835518 -0.008533708 0.006559742 0.002951407 -0.000545537 0.000343494 0.005462519 0.001950488 -0.017068261 -0.008648406 0.005416005 -0.001726803 -0.004874020 0.021648964 0.008206697 -0.001546958 -0.001930559 0.005409671 -0.003374986 0.000613820 -0.001776753 -0.001399409 -0.003520301 0.015525995 0.002635493 -0.034230309 -0.052932940 0.012035972 0.034352273 0.063168031 -0.004532497 0.001517792 -0.004029530 0.004636759 -0.004125996 0.002102055 0.003994172 -0.002767960 0.005231140 -0.005333523 0.002338710 0.001989229 -0.000755307 0.000508121 -0.003786924 0.000362648 0.005603243 0.001557338 0.002158356 -0.000195129 -0.002928228 0.000170578 -0.003849446 -0.001678846 0.001303571 0.000060641 0.004552608 0.001378204 -0.003805286 0.002528871 0.004726609 -0.000666228 0.004588080 -0.000795348 -0.000677910 0.005527028 0.000502947 -0.005991862 0.000957494 0.000989143 -0.006079872 -0.001570319 -0.006203265 0.006869821 -0.006234796 -0.002605008 0.000101383 0.004138732 -0.002169978 0.000450624 -0.001738633 0.002344761 0.000110118 -0.000800355 0.068382432 0.016711835 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1504.69000151910 -1504.69002608334 -0.000024564239 -1504.69002609143 -0.000000008090 -1504.69002619708 -0.000000105650 -1504.69002622830 -0.000000031220 -1504.69002623612 -0.000000007822 -1504.69002623627 -0.000000000148 -1504.69002623625 0.000000000020 -1504.69002624 8 1.498241889951e+03 -7.941966026245e+03 2.730019806387e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299534 IEndB= 299534 NGot= 402653184 MDV= 402463011 LenX= 402463011 LenY= 402370154 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.120802 -18.787054 -18.782788 -18.741456 -14.080547 -14.047167 -10.056513 -10.049395 -10.012560 -9.974523 -9.961798 -9.938859 -9.934213 -9.929293 -9.924143 -9.923993 -9.923697 -9.923262 -9.922381 -9.922334 -9.918404 -9.917206 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 1 S 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C01 [X(C20H18N2O3S1)] 1.5380736 -0.8391375 1.5240678 @ 0.000007251 -0.000005060 0.000019119 0.000006188 0.000007893 -0.000006530 0.000002260 -0.000003290 -0.000000692 -0.000013394 -0.000005582 -0.000032601 -0.000013921 -0.000003592 -0.000004426 0.000019808 -0.000004428 -0.000009658 -0.000068689 0.000037418 -0.000045114 0.000014620 -0.000029621 0.000003838 0.000011772 -0.000009174 0.000005317 0.000014067 -0.000016704 0.000002277 0.000035616 -0.000020208 0.000028182 0.000001037 0.000009253 0.000000238 0.000006752 -0.000000930 0.000008107 0.000009098 0.000001737 0.000006928 0.000000993 0.000004844 0.000002591 -0.000000399 0.000001566 -0.000006663 -0.000000355 -0.000004800 -0.000008421 -0.000006613 0.000002638 0.000004555 -0.000017849 -0.000004614 -0.000002697 -0.000003448 -0.000004249 0.000003483 0.000009761 0.000016503 0.000011012 0.000005330 0.000002478 -0.000002893 0.000005783 -0.000005701 -0.000000869 0.000005162 -0.000006432 -0.000035190 -0.000008095 0.000008752 -0.000009860 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AuxInfo=1/0/N:17,15,16,12,13,22,23,18,19,8,9,21,20,10,14,24,25,11,26,7,5,6,3,2,4,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,17.3,18.3,19.3,23.1,24.1,25.1/rA:44SO1O1O1NNCCCC3C3C3C3C3C3C3C3C3C3C3CC3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7s8;s7;s2s5s7;s10;s10;s5;s12;s13;s15s16;s14;s14;;s20;s18s20;s19s20;s1s21;s3s6s24;s1s4s6;s8;s8;s9;s9;s12;s13;s5;s15;s16;s17;s18;s19;s21;s21;s24;s22;s23;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000183791 EM64L-G09RevD.01 14-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C20H18N2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 348.29059999999976 0 1 AuxInfo=1/0/N:17,15,16,12,13,22,23,18,19,8,9,21,20,10,14,24,25,11,26,7,5,6,3,2,4,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,17.3,18.3,19.3,23.1,24.1,25.1/rA:44SO1O1O1NNCCCC3C3C3C3C3C3C3C3C3C3C3CC3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7s8;s7;s2s5s7;s10;s10;s5;s12;s13;s15s16;s14;s14;;s20;s18s20;s19s20;s1s21;s3s6s24;s1s4s6;s8;s8;s9;s9;s12;s13;s5;s15;s16;s17;s18;s19;s21;s21;s24;s22;s23;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8754.inp" -scrdir="/scratch/" chk=000183791-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 000183791 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 32 16 16 16 14 14 12 12 12 12 12 12 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 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 0 0 0 0 0 0 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 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 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| 0.000137 0.000037 0.112624 0.025760 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.767275e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2209.0142973551 304 708 304 96 96 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 44 44 44 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 0 0 0 0 348.29059999999976 AuxInfo=1/0/N:17,15,16,12,13,22,23,18,19,8,9,21,20,10,14,24,25,11,26,7,5,6,3,2,4,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,17.3,18.3,19.3,23.1,24.1,25.1/rA:44SO1O1O1NNCCCC3C3C3C3C3C3C3C3C3C3C3CC3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7s8;s7;s2s5s7;s10;s10;s5;s12;s13;s15s16;s14;s14;;s20;s18s20;s19s20;s1s21;s3s6s24;s1s4s6;s8;s8;s9;s9;s12;s13;s5;s15;s16;s17;s18;s19;s21;s21;s24;s22;s23;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.200182 0.000000 4.004619 9.760099 0.000000 2.771226 9.692765 4.696127 0.000000 6.712479 2.349780 8.577166 9.445279 0.000000 2.674131 9.600134 2.347822 2.359666 8.870028 0.000000 8.850504 2.438714 11.021611 11.502104 2.460904 11.178847 0.000000 9.954852 2.907700 12.213024 12.528059 3.757698 12.308332 1.549449 0.000000 9.546676 2.910113 12.110903 12.074062 3.754771 12.025791 1.549440 1.521603 0.000000 9.378416 3.773292 11.168178 12.104872 2.829775 11.565379 1.508815 2.639245 2.639802 0.000000 7.442908 1.270030 9.687447 10.080970 1.392619 9.765095 1.525012 2.573647 2.573389 2.605464 0.000000 9.440103 4.616470 11.276485 12.135874 3.461545 11.633170 2.545656 3.762132 3.231051 1.420497 3.465812 0.000000 10.073932 4.605692 11.427860 12.833283 3.448896 12.075847 2.545716 3.238738 3.769803 1.420682 3.456085 2.443585 0.000000 5.452187 2.988592 7.198361 8.192509 1.421213 7.503087 3.842004 5.035604 5.032307 4.218327 2.536519 4.716876 4.702054 0.000000 10.180291 5.927900 11.639998 12.881907 4.448639 12.200900 3.846076 4.970058 4.580884 2.463143 4.718228 1.413176 2.824124 5.563998 0.000000 10.770983 5.919287 11.786495 13.541367 4.438470 12.623809 3.845969 4.586115 4.975961 2.463082 4.710842 2.823920 1.413086 5.551071 2.446471 0.000000 10.822626 6.485052 11.890435 13.566105 4.866232 12.684953 4.357384 5.309300 5.309881 2.849022 5.233869 2.450510 2.450600 5.938946 1.414899 1.414941 0.000000 5.318240 4.388230 6.356472 8.062171 2.428465 7.018477 4.851651 6.152812 6.150971 4.835090 3.767609 5.126866 5.107254 1.422296 5.650377 5.632177 5.887540 0.000000 4.686436 2.913234 6.862208 7.304859 2.502232 6.845564 4.578574 5.526601 5.523108 5.296690 3.075568 5.869033 5.855526 1.420623 6.849601 6.837687 7.287818 2.453151 0.000000 3.395240 5.361498 4.451312 5.971741 4.276516 4.862259 6.684580 7.790470 7.787370 7.029086 5.293962 7.389206 7.371742 2.856874 8.041479 8.025041 8.342252 2.459150 2.471437 0.000000 2.889961 6.780301 3.061151 5.038243 5.795910 3.575913 8.201214 9.284978 9.276632 8.535818 6.795480 8.851795 8.842618 4.376610 9.440235 9.431242 9.718065 3.849729 3.867142 1.519976 0.000000 4.392463 5.382917 4.964445 7.033494 3.727379 5.758430 6.184760 7.431377 7.429275 6.240031 4.980125 6.497223 6.477415 2.454890 6.966860 6.947979 7.182201 1.406612 2.829246 1.419154 2.551875 0.000000 3.598997 4.274552 5.583413 6.151764 3.770755 5.539680 5.973402 6.925707 6.922450 6.599820 4.481058 7.091464 7.076055 2.444599 7.961298 7.947210 8.358011 2.809207 1.410502 1.416767 2.562665 2.431203 0.000000 1.907168 7.526139 2.466901 3.927657 6.532508 2.435268 8.904577 10.092530 9.866052 9.201845 7.531553 9.302940 9.662443 5.162131 9.851444 10.191641 10.282943 4.587186 4.700713 2.559400 1.553762 3.336646 3.478194 0.000000 2.779595 9.013667 1.254983 3.605805 8.022666 1.401530 10.416630 11.591423 11.396797 10.682481 9.039563 10.774861 11.079915 6.638125 11.255743 11.548066 11.633729 5.975260 6.156919 3.910288 2.556548 4.639458 4.859750 1.535670 0.000000 1.855829 8.987621 3.611530 1.243023 8.526336 1.412506 10.695351 11.776647 11.388830 11.212339 9.272538 11.262085 11.864164 7.224014 11.950284 12.519617 12.562034 6.974346 6.427708 4.860796 3.862974 5.877774 5.215190 2.695903 2.440860 0.000000 9.747483 2.569249 12.060098 12.241488 3.941092 12.082116 2.255217 1.093126 2.241865 3.527352 2.675962 4.709808 4.008222 5.028092 5.943145 5.403371 6.235585 6.258180 5.263558 7.609037 9.056315 7.428778 6.619193 9.943477 11.414784 11.526071 0.000000 10.934925 3.962379 13.019168 13.544379 4.514856 13.236039 2.263455 1.093790 2.255622 2.800943 3.497348 3.928107 3.045347 5.840594 4.931034 4.260531 5.071468 6.836179 6.451696 8.620448 10.121548 8.154876 7.837907 10.971519 12.459483 12.758823 1.858374 0.000000 10.305700 3.965659 12.858912 12.833170 4.511991 12.792870 2.264637 2.255879 1.093849 2.803608 3.497905 3.033004 3.942469 5.836931 4.252469 4.943186 5.074348 6.834735 6.447437 8.616751 10.109658 8.152912 7.833846 10.620601 12.154927 12.153326 3.145155 2.557810 0.000000 9.046502 2.573624 11.888301 11.461635 3.936308 11.601603 2.255104 2.241860 1.093125 3.527955 2.675395 4.004525 4.714215 5.022457 5.400901 5.946742 6.236328 6.255015 5.257325 7.603615 9.041985 7.425126 6.613390 9.559814 11.085593 10.861922 2.517756 3.145283 1.857789 0.000000 9.113544 4.502211 11.270377 11.733495 3.646893 11.420212 2.744779 3.967468 3.023800 2.176001 3.514736 1.096416 3.435618 4.822207 2.180785 3.920317 3.444756 5.340721 5.830549 7.426964 8.867030 6.650347 7.045421 9.176886 10.668335 10.937513 4.869661 4.315401 2.746433 3.577202 0.000000 10.248302 4.482743 11.538603 12.984842 3.626017 12.209446 2.744822 3.038616 3.979668 2.176186 3.497919 3.435608 1.096440 4.796998 3.920540 2.180849 3.444919 5.307905 5.806895 7.396730 8.851418 6.616627 7.018425 9.814931 11.210031 12.015158 3.585045 2.773126 4.336248 4.876506 4.338412 0.000000 7.312622 3.219808 8.883928 10.075784 1.024812 9.359944 2.515785 3.933444 3.929383 2.291065 2.051974 2.786215 2.775790 2.084734 3.570582 3.562090 3.903116 2.545800 3.387438 4.782574 6.273971 3.949442 4.529325 6.966134 8.425406 9.107586 4.343747 4.495707 4.491260 4.337508 3.188709 3.173027 0.000000 10.429690 6.694505 11.905110 13.066482 5.210247 12.424355 4.721564 5.872158 5.279528 3.453054 5.526744 2.177386 3.919840 6.220208 1.095725 3.440486 2.180131 6.205350 7.490755 8.543131 9.883304 7.443802 8.535144 10.139203 11.512892 12.162069 6.859762 5.866717 4.829827 6.009989 2.509986 5.016247 4.359364 0.000000 11.436076 6.681239 12.159200 14.202629 5.195236 13.154372 4.721539 5.287933 5.880743 3.453064 5.515835 3.919651 2.177309 6.200163 3.440426 1.095740 2.180075 6.176460 7.471892 8.516223 9.868661 7.412989 8.512336 10.720710 12.016984 13.141101 6.014438 4.844088 5.883305 6.864982 5.016038 2.510095 4.347430 4.347531 0.000000 11.522091 7.555891 12.338007 14.244200 5.835720 13.258455 5.452996 6.376565 6.377187 3.944639 6.297141 3.443897 3.443874 6.808454 2.181918 2.181852 1.095626 6.586028 8.192480 9.041493 10.351272 7.799665 9.184387 10.874531 12.163029 13.212616 7.305074 6.074184 6.077111 7.305899 4.350984 4.351009 4.839441 2.513511 2.513237 0.000000 6.211562 4.895716 6.946878 8.939849 2.637708 7.797059 4.809151 6.183964 6.184854 4.452322 4.027312 4.610130 4.584678 2.185908 4.896888 4.872502 5.023260 1.097574 3.448399 3.449920 4.723221 2.172218 3.906751 5.368298 6.685337 7.830762 6.455539 6.732044 6.734959 6.456786 4.963685 4.922316 2.303952 5.426338 5.387773 5.628718 0.000000 5.231171 2.196113 7.753598 7.700522 2.746423 7.520213 4.299302 5.019796 5.017068 5.293832 2.785895 5.968068 5.956121 2.173491 7.102213 7.091872 7.604620 3.439139 1.091153 3.462730 4.747864 3.920355 2.186403 5.538756 6.971649 6.952457 4.614477 6.014899 6.011560 4.609413 5.850934 5.829685 3.753996 7.780248 7.763913 8.582142 4.346220 0.000000 3.018078 6.951378 3.396508 4.805327 6.298804 3.554267 8.614019 9.564775 9.623991 9.099844 7.147542 9.527736 9.408913 4.891007 10.214657 10.103413 10.489196 4.612616 4.103995 2.175953 1.104904 3.435923 2.707432 2.176602 2.832516 3.752171 9.213703 10.431867 10.523840 9.315013 9.527256 9.315876 6.894816 10.714152 10.525657 11.175908 5.566224 4.809391 0.000000 3.830750 7.478925 2.678203 5.741208 6.265834 3.916790 8.707061 9.809469 9.894209 8.897101 7.370387 9.220703 9.050060 4.882009 9.676329 9.513279 9.817760 4.105928 4.597408 2.172294 1.107281 2.727816 3.405665 2.142985 2.665229 4.534531 9.616760 10.571493 10.704510 9.759178 9.342701 9.042302 6.615036 10.124951 9.847195 10.364788 4.812546 5.544551 1.783846 0.000000 2.465710 7.534333 2.819077 4.581370 6.278432 3.123343 8.647946 9.942727 9.637898 8.792176 7.375230 8.754344 9.262875 4.988773 9.191458 9.677234 9.643994 4.223600 4.812864 2.741575 2.187387 3.046280 3.805370 1.103704 2.155287 3.390244 9.913795 10.782524 10.307909 9.402328 8.627551 9.524386 6.575647 9.396562 10.227230 10.171446 4.841506 5.732148 3.088084 2.538580 0.000000 4.766413 6.417601 4.513170 7.246334 4.593915 5.686546 7.011821 8.305296 8.306178 6.880825 5.915708 7.031187 7.005259 3.443978 7.304514 7.279134 7.425437 2.166197 3.926465 2.182465 2.757860 1.097328 3.430380 3.361403 4.428966 6.035871 8.368397 8.960677 8.963424 8.369674 7.241595 7.197545 4.629202 7.703730 7.661555 7.907485 2.489022 5.017525 3.771837 2.545409 2.882213 0.000000 3.359208 4.701979 5.651319 5.619902 4.659679 5.271954 6.680705 7.490108 7.486559 7.460018 5.157829 7.992502 7.978353 3.432637 8.938075 8.925074 9.371522 3.905685 2.163616 2.175174 2.768906 3.427286 1.096496 3.596811 4.821970 4.813115 7.058241 8.447079 8.442365 7.051853 7.880276 7.855307 5.499126 9.512384 9.491210 10.226693 5.003232 2.505900 2.491172 3.725259 4.183428 4.340956 0.000000 3.654045 10.601542 2.631468 2.631163 9.875649 1.024466 12.195411 13.317403 13.047651 12.571885 10.777862 12.635996 13.057287 8.500166 13.176366 13.581008 13.639438 7.979833 7.837224 5.810533 4.449545 6.686189 6.508960 3.398824 2.115476 2.109974 13.075965 14.242432 13.817220 12.617791 12.429092 13.180180 10.354729 13.385015 14.086050 14.186034 8.733619 8.502680 4.349304 4.646623 4.029424 6.537236 6.198060 0.000000 C20H18N2O3S 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 0 0 0 0 348.29059999999976 AuxInfo=1/0/N:17,15,16,12,13,22,23,18,19,8,9,21,20,10,14,24,25,11,26,7,5,6,3,2,4,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,17.3,18.3,19.3,23.1,24.1,25.1/rA:44SO1O1O1NNCCCC3C3C3C3C3C3C3C3C3C3C3CC3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7s8;s7;s2s5s7;s10;s10;s5;s12;s13;s15s16;s14;s14;;s20;s18s20;s19s20;s1s21;s3s6s24;s1s4s6;s8;s8;s9;s9;s12;s13;s5;s15;s16;s17;s18;s19;s21;s21;s24;s22;s23;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4336273 0.0647026 0.0604082 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= 19306 NPrTT= 98502 LenC2= 14747 LenP2D= 45229. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 6.38D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 284 284 284 284 284 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1504.15249783713 -1502.95661487824 1.195882958891 -1503.92611094268 -0.969496064436 -1504.56383331859 -0.637722375910 -1504.61996074040 -0.056127421813 -1504.68054520216 -0.060584461763 -1504.68758459460 -0.007039392443 -1504.68958216161 -0.001997567005 -1504.68981385085 -0.000231689237 -1504.68984273819 -0.000028887341 -1504.68985055203 -0.000007813843 -1504.69002485736 -0.000174305325 -1504.69002781506 -0.000002957706 -1504.69001686613 0.000010948930 -1504.69003230199 -0.000015435854 -1504.69003276155 -0.000000459569 -1504.69003276823 -0.000000006675 -1504.69003276850 -0.000000000274 -1504.69003276859 -0.000000000081 -1504.69003276858 0.000000000007 -1504.69003277 20 1.498241844407e+03 -7.941965882561e+03 2.730019708029e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 300034 IEndB= 300034 NGot= 402653184 MDV= 402462511 LenX= 402462511 LenY= 402369654 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 402652436 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 640000000 NMat= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 2.00D-14 1.00D-09 XBig12= 5.76D+02 1.17D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 2.00D-14 1.00D-09 XBig12= 2.06D+02 2.38D+00. 132 vectors produced by pass 2 Test12= 2.00D-14 1.00D-09 XBig12= 1.13D+00 9.33D-02. 132 vectors produced by pass 3 Test12= 2.00D-14 1.00D-09 XBig12= 1.58D-03 4.92D-03. 109 vectors produced by pass 4 Test12= 2.00D-14 1.00D-09 XBig12= 4.39D-07 5.51D-05. 20 vectors produced by pass 5 Test12= 2.00D-14 1.00D-09 XBig12= 3.46D-11 7.57D-07. 3 vectors produced by pass 6 Test12= 2.00D-14 1.00D-09 XBig12= 6.75D-15 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 660 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 263.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 352.020 4.945 263.294 4.494 -7.987 176.584 530.272 23.652 579.887 5.913 -30.072 342.604 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6921.900S 2017-10-15T00:03:11.000+02:00 -88.12080 -18.78705 -18.78280 -18.74146 -14.08055 -14.04716 -10.05652 -10.04940 -10.01256 -9.97453 -9.96179 -9.93886 -9.93422 -9.92929 -9.92415 -9.92400 -9.92370 -9.92325 -9.92239 -9.92233 -9.91839 -9.91720 -9.91206 -9.91125 -9.91113 -9.90557 -7.72191 -5.74454 -5.74041 -5.73163 -1.00684 -0.98987 -0.95674 -0.89760 -0.86967 -0.81213 -0.79089 -0.78290 -0.76776 -0.71409 -0.69599 -0.69147 -0.68586 -0.67669 -0.63989 -0.60599 -0.58423 -0.57514 -0.56898 -0.56669 -0.55829 -0.54180 -0.53415 -0.51510 -0.49644 -0.48576 -0.46829 -0.45951 -0.45405 -0.43080 -0.43021 -0.42263 -0.41952 -0.41908 -0.40996 -0.40130 -0.39598 -0.39113 -0.38986 -0.38828 -0.38647 -0.38288 -0.37772 -0.36748 -0.35482 -0.35156 -0.34412 -0.33870 -0.32776 -0.32540 -0.32229 -0.31900 -0.31727 -0.30722 -0.28229 -0.27773 -0.27562 -0.26434 -0.25557 -0.24494 -0.24473 -0.23918 -0.23811 -0.23407 -0.20888 -0.20082 -0.09157 -0.06171 -0.06004 -0.05375 -0.04855 -0.03864 -0.03333 -0.01008 0.00172 0.05648 0.05869 0.07091 0.07475 0.07526 0.08417 0.08766 0.09244 0.09955 0.10223 0.10823 0.11536 0.12052 0.12362 0.12507 0.13129 0.13435 0.13803 0.14080 0.14993 0.15303 0.15737 0.15899 0.16702 0.18071 0.18243 0.19277 0.19551 0.20402 0.20531 0.21713 0.21849 0.22142 0.23670 0.23735 0.24559 0.25033 0.25675 0.25746 0.25897 0.27261 0.27370 0.27766 0.28069 0.28136 0.28289 0.29109 0.29914 0.30326 0.30725 0.30775 0.31283 0.31596 0.32046 0.32463 0.33032 0.33466 0.34242 0.34399 0.35313 0.35506 0.35894 0.36406 0.37003 0.37384 0.37544 0.37769 0.37905 0.38828 0.39210 0.39722 0.39958 0.40132 0.40643 0.41016 0.41482 0.42143 0.42756 0.43332 0.43483 0.44968 0.45377 0.46174 0.46903 0.47428 0.48378 0.49133 0.49433 0.50082 0.50578 0.51445 0.53166 0.53865 0.54930 0.55715 0.56334 0.57429 0.58310 0.58830 0.60292 0.60657 0.61394 0.61590 0.62770 0.63769 0.64506 0.65785 0.66453 0.67319 0.69502 0.69773 0.70828 0.71794 0.72588 0.73929 0.74698 0.75095 0.76381 0.77290 0.79721 0.81689 0.82392 0.84057 0.84510 0.85311 0.86698 0.87314 0.89480 0.90587 0.90684 0.90854 0.91176 0.92027 0.93037 0.93512 0.95379 0.96758 0.97787 0.99513 1.00978 1.02803 1.03560 1.04527 1.05615 1.07978 1.09726 1.10373 1.14279 1.14490 1.14749 1.15703 1.19268 1.20204 1.21975 1.24193 1.25615 1.28067 1.28328 1.32076 1.32676 1.34267 1.36051 1.41032 1.42436 1.47780 1.49810 1.59860 1.65601 1.73130 5.11254 5.13355 5.21497 7.36483 22.28054 22.31994 22.35393 22.41697 22.46460 22.53204 22.54042 22.54463 22.56252 22.57010 22.57718 22.61854 22.62582 22.63570 22.66222 22.66652 22.69596 22.71602 22.76451 22.77890 31.41269 31.51397 41.48884 41.51651 41.56494 191.60909 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 41 42 43 44 S O O O N N C C C C C C 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 0.258968 -0.261437 -0.205981 -0.148444 -0.458904 -0.332444 0.009330 -0.537990 -0.538438 0.347451 0.171970 -0.410629 -0.410051 0.479544 -0.227707 -0.227557 -0.239347 -0.469782 -0.355193 0.498042 -0.552707 -0.381019 -0.389131 -0.586191 0.268885 -0.090407 0.277963 0.243011 0.242921 0.277841 0.254154 0.253898 0.334749 0.232236 0.232179 0.232977 0.227125 0.309994 0.243698 0.257668 0.325977 0.236331 0.241014 0.365435 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 22 23 24 25 26 S O O O N N C C C C C C C C C C C C C C C C C C C C 0.258968 -0.261437 -0.205981 -0.148444 -0.124155 0.032992 0.009330 -0.017016 -0.017677 0.347451 0.171970 -0.156475 -0.156152 0.479544 0.004529 0.004622 -0.006371 -0.242657 -0.045199 0.498042 -0.051341 -0.144688 -0.148118 -0.260214 0.268885 -0.090407 0.00000 1.61443695e+00 1.66876761e+00 3.94564102e-02 3.52020478e+02 4.94536513e+00 2.63293703e+02 4.49427119e+00 -7.98668373e+00 1.76583929e+02 -6.5661 -3.1033 0.0006 0.0011 0.0018 3.7325 10.0532 20.4272 27.1389 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.9275 20.3317 27.0737 32.5330 37.0965 42.1467 53.1772 70.1728 87.8161 116.7081 153.3221 154.5490 162.5155 183.2427 217.8087 250.2409 268.5572 292.1908 325.5355 333.0774 347.1339 364.3766 383.3911 399.0974 403.0935 410.2340 436.9155 462.2159 481.3065 517.7226 539.2574 563.5216 567.3665 597.0051 614.7108 616.0862 626.2724 641.7167 662.3213 672.6406 692.3804 708.1621 710.9879 731.6141 743.4319 747.9846 773.9492 794.7944 811.4742 831.1792 838.5220 859.4020 861.2655 873.5387 893.2624 913.2414 922.8307 938.8021 953.2352 954.3477 960.5348 983.6747 990.0379 993.0547 1000.7554 1007.7430 1022.5241 1026.4972 1070.9847 1077.7563 1095.5210 1097.2204 1115.6628 1125.4018 1149.8348 1153.1071 1173.6045 1182.7103 1185.2103 1192.8403 1215.5074 1221.7967 1260.3562 1261.3432 1267.9266 1272.6713 1312.4957 1314.8400 1327.3975 1335.6390 1352.9965 1370.8109 1380.6413 1412.6020 1426.5261 1432.6282 1449.4295 1463.0408 1484.9830 1499.4319 1513.0871 1583.2503 1589.9862 1606.9096 1609.5057 1626.9024 1650.7424 1685.7536 2996.6958 3049.6478 3067.1011 3100.5790 3107.3708 3109.5157 3124.2443 3127.3382 3131.2042 3135.3565 3139.5882 3149.6208 3165.9015 3194.1271 3207.7095 3223.5180 3490.8397 3531.5730 7.0820 5.4262 6.5406 6.0901 4.4518 7.1317 7.2102 5.8729 6.7789 5.7105 5.4062 6.7258 7.0241 4.4016 4.3455 4.2101 3.2546 3.5037 4.6263 4.2935 10.7607 6.9967 4.2841 3.1566 2.8321 2.9952 13.9162 4.3743 6.3355 3.7848 3.4419 9.5702 3.5727 4.6774 6.3375 5.7768 5.4700 5.7113 4.5839 1.2041 3.4594 1.7739 5.8154 3.1895 2.6703 2.0736 1.9284 2.6738 1.2502 1.5447 4.4545 1.4000 1.4341 4.9659 3.2205 3.0904 1.6737 1.8492 1.6070 2.9363 1.1767 1.3824 6.1350 1.3365 1.3145 3.0257 2.3487 4.4285 1.2693 1.5420 1.3992 1.8163 1.3564 4.4359 1.3757 2.1673 1.0546 1.2861 1.1160 1.1162 1.3346 2.3887 2.6724 1.9203 2.5456 2.4240 1.3660 1.4688 1.4276 2.9667 1.6363 7.3901 4.2148 3.5353 1.0910 2.1850 1.3011 1.1047 2.4752 2.0579 2.9140 6.0150 6.7421 4.1612 6.0434 6.4521 7.5888 12.2830 1.0602 1.0881 1.0979 1.0502 1.0613 1.0871 1.0851 1.0878 1.0936 1.0944 1.0920 1.0964 1.1015 1.0945 1.1178 1.1164 1.0760 1.0780 0.0004 0.0013 0.0028 0.0038 0.0036 0.0075 0.0120 0.0170 0.0308 0.0458 0.0749 0.0947 0.1093 0.0871 0.1215 0.1553 0.1383 0.1762 0.2889 0.2806 0.7640 0.5473 0.3710 0.2962 0.2711 0.2970 1.5652 0.5506 0.8647 0.5977 0.5897 1.7906 0.6776 0.9822 1.4109 1.2919 1.2640 1.3857 1.1847 0.3210 0.9771 0.5241 1.7320 1.0058 0.8695 0.6835 0.6806 0.9952 0.4851 0.6288 1.8453 0.6092 0.6268 2.2326 1.5140 1.5186 0.8398 0.9603 0.8603 1.5757 0.6397 0.7881 3.5430 0.7765 0.7756 1.8104 1.4469 2.7493 0.8578 1.0553 0.9894 1.2883 0.9947 3.3101 1.0716 1.6979 0.8558 1.0599 0.9236 0.9357 1.1618 2.1009 2.5012 1.8000 2.4112 2.3132 1.3864 1.4961 1.4821 3.1182 1.7649 8.1820 4.7335 4.1564 1.3080 2.6423 1.6105 1.3932 3.2159 2.7260 3.9307 8.8835 10.0423 6.3308 9.2240 10.0618 12.1838 20.5656 5.6097 5.9626 6.0853 5.9484 6.0377 6.1929 6.2405 6.2686 6.3175 6.3389 6.3421 6.4082 6.5050 6.5794 6.7766 6.8346 7.7254 7.9217 0.0625 0.0516 0.0483 0.0625 1.3270 0.0561 0.7110 2.1714 1.3610 0.9002 4.8331 3.1469 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