Gaussian 09 GINC-KIMIK2026 CBGUSER 000235923 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 266.2529999999999 0 1 AuxInfo=1/0/N:12,13,16,19,20,17,18,14,10,7,8,15,6,9,11,4,5,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:39SONC3CC3CC3C3C3C3CCC3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s1s3s4;s4;s6;s4;s3;s6;s1s9;s7;s7;s8;s2s10s14;s8;s9;s11;s17;s18s19;s5;s7;s3;s10;s12;s12;s12;s13;s13;s13;s14;s16;s16;s16;s17;s18;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25993.inp" -scrdir="/scratch/" chk=000235923.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000235923 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 32 16 14 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 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 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 0 0 2 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 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 (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 1 1 2 2 3 3 3 4 4 4 5 6 6 7 7 7 8 8 9 9 10 10 11 12 12 12 13 13 13 14 14 16 16 16 17 17 18 18 19 19 20 5 11 15 39 5 9 23 5 6 8 21 7 10 12 13 22 14 16 11 17 15 24 18 25 26 27 28 29 30 15 31 32 33 34 19 35 20 36 20 37 38 1.8669 1.7517 1.372 0.9892 1.4849 1.4232 1.0216 1.4946 1.4214 1.4152 1.1349 1.5238 1.3961 1.5324 1.5321 1.1295 1.4044 1.4938 1.4174 1.3994 1.4 1.0881 1.3825 1.0964 1.0955 1.0972 1.0962 1.0959 1.0964 1.3967 1.0843 1.1037 1.0991 1.0968 1.4018 1.0854 1.4056 1.089 1.3973 1.0902 1.0873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 5 5 9 5 5 6 1 1 1 3 3 4 4 4 7 6 6 6 12 12 13 4 4 14 3 3 11 6 6 15 1 1 9 7 7 7 25 25 26 7 7 7 28 28 29 8 8 15 2 2 10 8 8 8 32 32 33 9 9 19 11 11 20 17 17 20 18 18 19 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 11 39 9 23 23 6 8 8 3 4 21 4 21 21 7 10 10 12 13 22 13 22 22 14 16 16 11 17 17 15 24 24 9 18 18 25 26 27 26 27 27 28 29 30 29 30 30 15 31 31 10 14 14 32 33 34 33 34 34 19 35 35 20 36 36 20 37 37 19 38 38 93.1873 112.239 113.3492 114.7314 115.9995 118.3689 122.467 119.1546 106.3539 110.7175 105.3744 116.781 105.6443 111.2111 122.0639 120.4986 117.4347 109.5687 111.1108 109.6157 111.837 107.5819 107.0162 120.3707 123.1063 116.5225 115.6505 124.3118 119.9421 118.9796 121.5941 119.4258 111.1797 127.1856 121.6255 111.9396 111.1616 111.3036 107.4007 107.1874 107.6199 111.3469 110.9738 112.1376 107.684 107.2917 107.1749 118.9385 120.2903 120.7687 115.4559 122.4894 122.0545 111.7273 112.6216 112.5375 105.7849 107.3465 106.3801 118.2428 121.0675 120.6762 118.2775 121.2683 120.4541 121.3767 119.0253 119.5979 120.527 119.4783 119.9946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 5 5 39 39 9 9 9 23 23 23 5 5 23 23 6 6 6 8 8 8 5 5 8 8 5 5 6 6 4 4 4 10 10 10 4 4 7 7 6 6 6 13 13 13 22 22 22 6 6 6 12 12 12 22 22 22 4 4 16 16 4 4 4 14 14 14 3 3 17 17 3 3 11 11 6 6 24 24 1 1 9 9 8 8 31 31 9 9 35 35 11 11 36 36 17 17 37 37 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 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 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 5 5 5 11 11 15 15 5 5 5 5 5 5 9 9 9 9 5 5 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 7 7 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 11 11 11 11 17 17 17 17 15 15 15 15 18 18 18 18 15 15 15 15 19 19 19 19 20 20 20 20 20 20 20 20 3 4 21 9 18 10 14 1 4 21 1 4 21 11 17 11 17 1 3 21 1 3 21 7 10 7 10 14 16 14 16 12 13 22 12 13 22 15 24 15 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 15 31 15 31 32 33 34 32 33 34 1 18 1 18 19 35 19 35 2 14 2 14 20 36 20 36 2 10 2 10 20 37 20 37 19 38 19 38 18 38 18 38 -0.2047 127.6042 -112.053 -2.8667 178.2365 -179.2373 0.9136 3.2657 -120.8649 114.9264 139.6947 15.5642 -108.6446 -5.803 177.7672 -141.6543 41.9159 111.5622 -126.5606 -5.2353 -67.2996 54.5776 175.9029 0.3674 -179.0099 179.2678 -0.1095 179.4137 -0.8513 0.5605 -179.7044 -109.3392 126.5767 8.5021 70.0564 -54.0278 -172.1024 -0.1658 179.593 -179.5712 0.1875 -62.7471 177.1444 57.1874 60.9115 -59.197 -179.154 178.1496 58.0411 -61.9158 -53.7848 -173.7255 66.4488 -176.5705 63.4888 -56.3369 65.8516 -54.0891 -173.9148 -0.7244 179.8424 179.5236 0.0904 54.5947 173.4954 -66.2597 -125.6608 -6.7601 113.4848 5.5082 -175.524 -177.8947 1.0732 175.244 -3.4261 -1.0418 -179.712 -179.8545 -0.0047 0.3814 -179.7688 178.2848 -1.6133 -0.5071 179.5948 -179.7115 0.4493 -0.2811 179.8797 0.5044 -179.4122 179.1799 -0.7366 -0.0493 179.8491 179.8496 -0.252 0.0461 -179.8518 179.9622 0.0643 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 223 234 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 39 39 39 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= 13203 NPrTT= 66179 LenC2= 11750 LenP2D= 37367. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 3.13D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 44 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00082 0.00254 0.00339 0.00370 0.00467 0.00723 0.01111 0.01406 0.01429 0.01613 0.01738 0.01896 0.02014 0.02033 0.02055 0.02062 0.02075 0.02080 0.02094 0.02101 0.02118 0.02146 0.02176 0.02181 0.02433 0.02904 0.03329 0.04386 0.05055 0.05342 0.05411 0.05518 0.05611 0.05683 0.05979 0.07001 0.07288 0.08987 0.09796 0.11585 0.12916 0.14529 0.15190 0.15767 0.15873 0.15971 0.15998 0.16001 0.16008 0.16017 0.16025 0.16041 0.16052 0.16130 0.16239 0.16261 0.16929 0.17314 0.17860 0.19402 0.21843 0.22025 0.22871 0.23499 0.23687 0.23753 0.24968 0.25112 0.25275 0.26282 0.29107 0.29136 0.29390 0.30285 0.30778 0.31549 0.33049 0.33240 0.33429 0.33799 0.33889 0.34066 0.34092 0.34110 0.34133 0.34164 0.34302 0.34810 0.34848 0.34917 0.35150 0.35353 0.35457 0.36696 0.38020 0.38267 0.38912 0.41378 0.43243 0.43647 0.44498 0.44749 0.45194 0.45527 0.45904 0.46928 0.48529 0.49651 0.50134 0.53955 0.64372 RFO step: Lambda=-3.68422835D-08. 1 2 3 0.00214015 0.00000216 0.00000000 0.00000620 0.00000606 0.00000606 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 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 D94 D95 D96 D97 D98 D99 D100 D101 3.86057 3.45831 2.65557 1.86982 2.73723 2.68345 1.93059 2.85029 2.72183 2.70909 2.07165 2.91035 2.66570 2.94296 2.92409 2.09413 2.67290 2.87929 2.70112 2.66448 2.66097 2.06360 2.65819 2.08963 2.08973 2.08779 2.08808 2.08866 2.08946 2.66416 2.07577 2.08402 2.08630 2.09423 2.67729 2.07013 2.68221 2.06872 2.67029 2.07004 2.06978 1.51246 1.93619 2.00785 2.04938 2.06646 2.08322 2.11261 2.08730 1.82311 1.99309 1.71304 2.02623 1.91858 1.96059 2.12691 2.08228 2.07355 1.92281 1.99293 1.88988 1.91791 1.88277 1.85307 2.08594 2.15093 2.04614 2.00345 2.18197 2.09733 2.10748 2.11687 2.05884 1.98212 2.19963 2.10000 1.92128 1.92721 1.95849 1.88801 1.87999 1.88676 1.95149 1.91091 1.95272 1.88716 1.88978 1.86881 2.10272 2.07999 2.10045 2.03788 2.14470 2.10059 1.95110 1.92257 1.95741 1.88773 1.88049 1.86085 2.08339 2.09204 2.10765 2.08286 2.10208 2.09824 2.10166 2.08612 2.09531 2.10101 2.08507 2.09710 0.34478 2.57647 -1.62934 -0.20725 2.99222 -3.13272 0.00359 -0.42573 -2.63698 1.39691 2.13099 -0.08027 -2.32956 0.30462 -2.86854 -2.24607 0.86395 1.94658 -2.21331 0.01542 -1.18446 0.93884 -3.11562 -0.03193 -3.14102 3.09927 -0.00983 3.13530 0.01436 0.00428 -3.11666 -1.36490 2.75038 0.69034 1.74435 -0.42356 -2.48359 0.00623 -3.13161 -3.10386 0.04149 -1.09768 3.10205 0.99584 1.11291 -0.97054 -3.07675 3.12587 1.04242 -1.06379 -0.91409 -3.00512 1.20914 -3.08461 1.10754 -0.96138 1.16686 -0.92418 -2.99310 0.00497 -3.12974 3.12714 -0.00757 0.60407 2.70340 -1.51021 -2.51730 -0.41798 1.65160 0.01100 3.09837 -3.10069 -0.01332 -3.09145 0.06585 0.01699 -3.10890 3.13948 0.00303 -0.00575 3.14098 3.08593 -0.05063 0.00580 -3.13076 3.13833 -0.00873 -0.01023 3.12590 -0.01347 -3.13994 3.11227 -0.01419 -0.00224 3.13501 3.13433 -0.01161 0.00611 -3.13111 3.13250 -0.00472 0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00004 -0.00002 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 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0.00003 0.00002 0.00001 -0.00003 0.00008 -0.00002 -0.00006 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00005 0.00003 -0.00006 -0.00002 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00009 0.00001 0.00015 0.00008 -0.00010 -0.00004 0.00001 0.00003 -0.00004 0.00005 -0.00002 -0.00003 -0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00003 0.00030 0.00031 0.00031 -0.00016 -0.00009 0.00008 0.00013 -0.00043 -0.00045 -0.00066 -0.00018 -0.00021 -0.00042 0.00037 0.00021 0.00016 0.00001 -0.00007 -0.00016 0.00007 0.00002 -0.00007 0.00015 0.00007 0.00006 -0.00002 -0.00002 -0.00003 -0.00002 0.00006 0.00007 0.00000 0.00002 -0.00003 0.00001 0.00003 -0.00003 0.00000 0.00005 -0.00001 0.00004 0.00043 0.00044 0.00045 0.00042 0.00043 0.00044 0.00049 0.00051 0.00052 0.00035 0.00033 0.00035 0.00039 0.00036 0.00039 0.00035 0.00032 0.00035 -0.00007 -0.00009 -0.00008 -0.00011 0.00103 0.00107 0.00112 0.00104 0.00109 0.00114 -0.00004 -0.00011 0.00011 0.00004 0.00009 0.00007 -0.00008 -0.00010 0.00004 -0.00001 -0.00002 -0.00006 -0.00005 -0.00007 0.00002 0.00001 -0.00001 0.00004 0.00002 0.00007 0.00005 0.00003 0.00007 0.00005 -0.00005 -0.00005 -0.00003 -0.00004 0.00001 0.00002 0.00003 0.00004 0.00145 -0.00021 -0.00004 -0.00001 -0.00027 0.00035 0.00008 -0.00017 0.00005 0.00000 -0.00008 0.00009 -0.00002 0.00003 -0.00002 -0.00002 0.00000 0.00002 0.00010 -0.00010 0.00004 0.00001 0.00009 0.00001 0.00002 0.00002 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00005 0.00003 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00058 0.00000 -0.00060 -0.00036 -0.00058 -0.00009 0.00010 -0.00002 -0.00007 -0.00004 -0.00059 0.00030 0.00000 0.00024 -0.00003 0.00000 0.00004 -0.00005 0.00003 -0.00009 0.00004 0.00002 0.00004 0.00001 0.00000 -0.00001 -0.00002 -0.00014 0.00015 0.00002 0.00001 -0.00003 0.00030 -0.00007 -0.00023 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00004 0.00002 -0.00004 -0.00002 0.00001 -0.00002 0.00002 -0.00002 0.00001 0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00008 0.00001 0.00004 -0.00015 0.00003 -0.00002 -0.00001 0.00010 -0.00005 -0.00005 -0.00009 0.00003 0.00006 0.00005 -0.00004 0.00000 0.00169 0.00200 0.00191 -0.00085 -0.00070 0.00005 0.00011 -0.00210 -0.00220 -0.00279 -0.00482 -0.00492 -0.00551 0.00166 0.00134 0.00433 0.00401 -0.00011 0.00001 0.00050 0.00003 0.00015 0.00063 0.00023 0.00011 0.00009 -0.00002 -0.00009 -0.00014 0.00005 -0.00001 0.00032 0.00029 0.00027 0.00044 0.00040 0.00039 0.00001 0.00009 -0.00011 -0.00002 0.00030 0.00032 0.00033 0.00034 0.00035 0.00036 0.00042 0.00044 0.00044 0.00036 0.00034 0.00038 0.00037 0.00035 0.00039 0.00030 0.00029 0.00032 -0.00005 -0.00009 -0.00001 -0.00004 -0.00040 -0.00038 -0.00051 -0.00045 -0.00043 -0.00056 -0.00012 -0.00026 0.00018 0.00005 0.00028 0.00029 -0.00005 -0.00005 0.00004 -0.00001 -0.00004 -0.00009 -0.00014 -0.00015 0.00000 -0.00001 -0.00002 0.00004 0.00001 0.00007 0.00003 0.00002 0.00002 0.00001 -0.00003 -0.00004 -0.00002 -0.00003 0.00002 0.00003 0.00003 0.00004 3.86202 3.45810 2.65553 1.86981 2.73696 2.68380 1.93067 2.85012 2.72188 2.70909 2.07156 2.91044 2.66568 2.94299 2.92407 2.09410 2.67291 2.87931 2.70122 2.66438 2.66100 2.06361 2.65828 2.08963 2.08976 2.08780 2.08809 2.08868 2.08948 2.66417 2.07579 2.08403 2.08631 2.09427 2.67732 2.07014 2.68219 2.06873 2.67029 2.07004 2.06980 1.51188 1.93619 2.00725 2.04902 2.06587 2.08313 2.11271 2.08729 1.82304 1.99306 1.71245 2.02653 1.91858 1.96083 2.12688 2.08227 2.07359 1.92276 1.99296 1.88979 1.91795 1.88279 1.85311 2.08595 2.15093 2.04613 2.00343 2.18183 2.09748 2.10750 2.11688 2.05880 1.98242 2.19955 2.09977 1.92129 1.92721 1.95849 1.88799 1.88000 1.88676 1.95154 1.91094 1.95268 1.88714 1.88979 1.86879 2.10274 2.07997 2.10045 2.03789 2.14473 2.10056 1.95111 1.92256 1.95750 1.88775 1.88053 1.86070 2.08342 2.09202 2.10764 2.08297 2.10202 2.09818 2.10157 2.08615 2.09537 2.10105 2.08502 2.09710 0.34647 2.57846 -1.62742 -0.20810 2.99152 -3.13267 0.00370 -0.42782 -2.63918 1.39412 2.12617 -0.08518 -2.33507 0.30628 -2.86720 -2.24174 0.86797 1.94647 -2.21330 0.01591 -1.18443 0.93899 -3.11499 -0.03170 -3.14091 3.09936 -0.00985 3.13520 0.01421 0.00433 -3.11666 -1.36458 2.75067 0.69062 1.74479 -0.42315 -2.48321 0.00623 -3.13152 -3.10397 0.04146 -1.09738 3.10237 0.99617 1.11325 -0.97019 -3.07639 3.12629 1.04286 -1.06334 -0.91373 -3.00478 1.20952 -3.08424 1.10789 -0.96100 1.16716 -0.92390 -2.99278 0.00492 -3.12983 3.12713 -0.00761 0.60368 2.70302 -1.51072 -2.51775 -0.41841 1.65104 0.01087 3.09811 -3.10051 -0.01327 -3.09117 0.06613 0.01693 -3.10895 3.13952 0.00301 -0.00579 3.14089 3.08579 -0.05078 0.00580 -3.13077 3.13831 -0.00869 -0.01021 3.12597 -0.01344 -3.13992 3.11229 -0.01419 -0.00227 3.13496 3.13431 -0.01164 0.00613 -3.13108 3.13253 -0.00468 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000008 0.009943 0.002141 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.437264e-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 R41 1 1 2 2 3 3 3 4 4 4 5 6 6 7 7 7 8 8 9 9 10 10 11 12 12 12 13 13 13 14 14 16 16 16 17 17 18 18 19 19 20 5 11 15 39 5 9 23 5 6 8 21 7 10 12 13 22 14 16 11 17 15 24 18 25 26 27 28 29 30 15 31 32 33 34 19 35 20 36 20 37 38 2.0429 1.8301 1.4053 0.9895 1.4485 1.42 1.0216 1.5083 1.4403 1.4336 1.0963 1.5401 1.4106 1.5573 1.5474 1.1082 1.4144 1.5237 1.4294 1.41 1.4081 1.092 1.4067 1.1058 1.1058 1.1048 1.105 1.1053 1.1057 1.4098 1.0985 1.1028 1.104 1.1082 1.4168 1.0955 1.4194 1.0947 1.4131 1.0954 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 5 5 9 5 5 6 1 1 1 3 3 4 4 4 7 6 6 6 12 12 13 4 4 14 3 3 11 6 6 15 1 1 9 7 7 7 25 25 26 7 7 7 28 28 29 8 8 15 2 2 10 8 8 8 32 32 33 9 9 19 11 11 20 17 17 20 18 18 19 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 11 39 9 23 23 6 8 8 3 4 21 4 21 21 7 10 10 12 13 22 13 22 22 14 16 16 11 17 17 15 24 24 9 18 18 25 26 27 26 27 27 28 29 30 29 30 30 15 31 31 10 14 14 32 33 34 33 34 34 19 35 35 20 36 36 20 37 37 19 38 38 86.6573 110.9358 115.0411 117.4209 118.3992 119.3597 121.0438 119.5938 104.4563 114.1959 98.15 116.0945 109.9266 112.3335 121.863 119.3057 118.8057 110.1688 114.1867 108.2819 109.8881 107.8749 106.1729 119.5157 123.2392 117.235 114.7893 125.0179 120.1682 120.7495 121.2874 117.9627 113.5671 126.0293 120.3212 110.0815 110.4212 112.2132 108.1748 107.7153 108.1036 111.8124 109.4873 111.8826 108.1261 108.2764 107.0749 120.4772 119.1748 120.3468 116.762 122.8825 120.3548 111.7899 110.1549 112.1516 108.1592 107.7441 106.6188 119.3694 119.8648 120.7595 119.3392 120.4401 120.2201 120.4165 119.5257 120.0521 120.3788 119.4656 120.1552 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 5 5 39 39 9 9 9 23 23 23 5 5 23 23 6 6 6 8 8 8 5 5 8 8 5 5 6 6 4 4 4 10 10 10 4 4 7 7 6 6 6 13 13 13 22 22 22 6 6 6 12 12 12 22 22 22 4 4 16 16 4 4 4 14 14 14 3 3 17 17 3 3 11 11 6 6 24 24 1 1 9 9 8 8 31 31 9 9 35 35 11 11 36 36 17 17 37 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 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 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 5 5 5 11 11 15 15 5 5 5 5 5 5 9 9 9 9 5 5 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 7 7 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 11 11 11 11 17 17 17 17 15 15 15 15 18 18 18 18 15 15 15 15 19 19 19 19 20 20 20 20 20 20 20 3 4 21 9 18 10 14 1 4 21 1 4 21 11 17 11 17 1 3 21 1 3 21 7 10 7 10 14 16 14 16 12 13 22 12 13 22 15 24 15 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 15 31 15 31 32 33 34 32 33 34 1 18 1 18 19 35 19 35 2 14 2 14 20 36 20 36 2 10 2 10 20 37 20 37 19 38 19 38 18 38 18 19.7542 147.6206 -93.3542 -11.8745 171.4416 -179.4917 0.2058 -24.3923 -151.088 80.0368 122.0967 -4.5989 -133.4741 17.4536 -164.3554 -128.6901 49.5009 111.5306 -126.8134 0.8833 -67.8647 53.7914 -178.5119 -1.8293 -179.9671 177.5748 -0.563 179.6392 0.8226 0.2454 -178.5713 -78.2031 157.5851 39.5538 99.9438 -24.2681 -142.2994 0.3568 -179.4279 -177.8383 2.377 -62.8927 177.7344 57.0575 63.7652 -55.6077 -176.2846 179.0993 59.7264 -60.9505 -52.3733 -172.181 69.2787 -176.7353 63.4571 -55.0832 66.856 -52.9517 -171.492 0.2849 -179.3208 179.1717 -0.434 34.6109 154.8932 -86.5285 -144.2309 -23.9486 94.6297 0.63 177.5235 -177.6564 -0.7629 -177.1271 3.7728 0.9733 -178.1269 179.879 0.1735 -0.3294 179.9651 176.8108 -2.9008 0.3323 -179.3794 179.813 -0.5 -0.5859 179.101 -0.7717 -179.9051 178.3202 -0.8133 -0.1284 179.6228 179.5839 -0.6649 0.35 -179.3994 179.4789 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 266.2529999999999 AuxInfo=1/0/N:12,13,16,19,20,17,18,14,10,7,8,15,6,9,11,4,5,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:39SONC3CC3CC3C3C3C3CCC3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s1s3s4;s4;s6;s4;s3;s6;s1s9;s7;s7;s8;s2s10s14;s8;s9;s11;s17;s18s19;s5;s7;s3;s10;s12;s12;s12;s13;s13;s13;s14;s16;s16;s16;s17;s18;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.565405 0.000000 2.692895 6.502865 0.000000 2.773760 4.166093 2.537529 0.000000 1.866948 5.658829 1.484927 1.494646 0.000000 3.772291 3.627776 3.654734 1.421363 2.504611 0.000000 4.164005 4.837663 4.098824 2.577168 2.940577 1.523796 0.000000 3.370744 3.689000 3.145595 1.415247 2.551064 2.446048 3.861599 0.000000 2.621364 7.487428 1.423243 3.562107 2.430198 4.828256 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0.81599 0.91177 -0.06928 0.15213 -0.20269 1.17424 0.81397 0.74337 0.55761 0.94986 0.90688 0.81251 0.20831 0.18223 0.24959 1.17427 0.81390 0.74184 0.62066 0.90132 0.84567 0.90044 0.01557 0.27444 0.03154 1.17423 0.81428 0.72721 0.68844 0.91828 0.92375 0.87771 0.22776 0.22042 0.14363 1.17423 0.81427 0.72677 0.69410 0.90299 0.92245 0.89469 0.19387 0.22080 0.17808 1.17425 0.81400 0.74102 0.56198 0.91081 0.92797 0.82976 0.19806 0.23368 0.28789 1.17443 0.81388 0.77889 0.29336 0.82903 0.92252 0.79982 -0.03433 -0.07740 0.19238 1.17413 0.81421 0.72073 0.73380 0.90377 0.91827 0.93396 0.17891 0.23632 0.23817 1.17429 0.81412 0.74571 0.52543 0.90324 0.81342 0.93455 0.05474 0.25468 0.20218 1.17432 0.81409 0.74881 0.52206 0.90136 0.79350 0.94628 -0.01479 0.22364 0.18438 1.17438 0.81416 0.75457 0.50511 0.92198 0.77570 0.92449 0.09132 0.24748 0.00847 1.17436 0.81418 0.75167 0.51479 0.92486 0.78735 0.91620 0.13379 0.24492 -0.00561 0.50895 0.19978 0.51454 0.29931 0.49890 0.21085 0.51502 0.21656 0.51470 0.26154 0.51530 0.26349 0.51369 0.25374 0.51409 0.25843 0.51493 0.26354 0.51563 0.26863 0.51969 0.24231 0.50526 0.22937 0.51546 0.25110 0.51364 0.25460 0.51915 0.23779 0.51749 0.23731 0.51894 0.25579 0.51944 0.25235 0.48407 0.15943 -0.7846 -2.0998 -1.4037 2.6448 -127.9760 -115.6351 -124.6419 -1.1267 -0.6581 1.0716 -5.2250 7.1159 -1.8909 -1.1267 -0.6581 1.0716 46.3569 -89.5837 -31.8000 -67.1447 -29.9030 -0.5151 21.4979 -14.6253 -8.0659 2.8115 -6443.9727 -1538.9519 -763.3966 -46.3227 -66.5202 202.0284 -56.6729 -77.1635 -52.3086 -1306.5938 -1167.1063 -459.3541 -5.0696 -21.4667 -3.1473 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 0 266.2529999999999 AuxInfo=1/0/N:12,13,16,19,20,17,18,14,10,7,8,15,6,9,11,4,5,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:39SONC3CC3CC3C3C3C3CCC3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s1s3s4;s4;s6;s4;s3;s6;s1s9;s7;s7;s8;s2s10s14;s8;s9;s11;s17;s18s19;s5;s7;s3;s10;s12;s12;s12;s13;s13;s13;s14;s16;s16;s16;s17;s18;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.854263 0.000000 2.783715 6.534242 0.000000 2.995725 4.239883 2.508988 0.000000 2.042924 5.747584 1.448478 1.508308 0.000000 4.009834 3.703469 3.654678 1.440329 2.545548 0.000000 4.361002 4.932582 4.133109 2.605455 2.993137 1.540090 0.000000 3.573920 3.756170 3.103981 1.433587 2.561312 2.483776 3.910539 0.000000 2.735684 7.826459 1.420019 3.728432 2.419866 4.907318 5.225438 4.222545 0.000000 5.164391 2.395751 4.836086 2.460366 3.835882 1.410629 2.540738 2.838835 6.140866 0.000000 1.830061 8.109742 2.400337 4.000126 2.662080 5.161776 5.420648 4.501657 1.429371 6.409600 0.000000 4.039694 5.696257 4.762361 3.309526 3.416777 2.539906 1.557348 4.569115 5.569432 3.447983 5.364173 0.000000 5.907418 5.053175 5.463327 3.910501 4.466166 2.592093 1.547361 5.051851 6.617298 2.912574 6.921964 2.541495 0.000000 4.840528 2.472562 4.446845 2.460443 3.850217 2.841818 4.380803 1.414440 5.622453 2.444756 5.902762 5.107838 5.197067 0.000000 5.508870 1.405265 5.156633 2.835960 4.344149 2.450278 3.847309 2.451737 6.439840 1.408123 6.721734 4.651710 4.306035 1.409814 0.000000 3.520958 4.980940 3.072973 2.602169 3.046691 3.906983 5.206705 1.523657 3.806532 4.360691 4.048628 5.727053 6.460311 2.508928 3.820212 0.000000 4.076850 8.964444 2.510449 4.991888 3.748633 6.140006 6.402334 5.385423 1.409980 7.346198 2.461051 6.840617 7.695822 6.744009 7.606165 4.805010 0.000000 2.890702 9.445226 3.707270 5.389755 4.060175 6.539667 6.718878 5.809816 2.460062 7.785750 1.406655 6.507460 8.214084 7.196358 8.070378 5.172696 2.848139 0.000000 4.644767 10.191329 3.777494 6.162332 4.841507 7.338715 7.536214 6.518343 2.440215 8.576216 2.823208 7.771144 8.880464 7.901917 8.822873 5.781176 1.416759 2.457617 0.000000 4.181064 10.406377 4.238864 6.327631 4.965285 7.508880 7.671770 6.698671 2.823738 8.767648 2.439224 7.627739 9.107792 8.099552 9.026875 5.939040 2.455818 1.419364 1.413055 0.000000 2.451598 6.224170 2.093388 2.175651 1.096269 2.642166 2.470807 3.482081 2.851359 4.048848 3.020314 2.785309 3.921468 4.635720 4.858471 4.132566 4.075500 4.312902 5.107662 5.203388 0.000000 4.218089 5.727938 3.551413 2.762405 2.663859 2.161169 1.108165 4.158352 4.572059 3.359293 4.926702 2.170898 2.139530 4.872591 4.555014 5.268656 5.624862 6.195525 6.767078 7.009680 1.915325 0.000000 3.541481 6.190319 1.021627 2.622427 2.122446 3.803219 4.541067 2.826353 2.107166 4.773731 3.197765 5.376971 5.747670 4.058098 4.878647 2.669821 2.857347 4.432474 4.192562 4.825626 2.902865 4.044773 0.000000 6.048105 2.569386 5.761566 3.462597 4.729018 2.186857 2.751896 3.930195 7.067686 1.092011 7.329354 3.607130 2.535971 3.418733 2.148798 5.451100 8.258586 8.697837 9.497771 9.691296 4.756587 3.681045 5.737868 0.000000 4.594902 5.286632 5.558086 3.724380 4.149325 2.809170 2.197879 4.768074 6.410881 3.297526 6.121285 1.105783 2.815709 5.046787 4.427387 6.002915 7.736352 7.254288 8.662097 8.452790 3.715258 3.093029 6.083463 3.291770 0.000000 4.718767 6.663457 5.402592 4.284998 4.167733 3.504228 2.202275 5.608375 6.087260 4.395596 5.869323 1.105840 2.754367 6.180649 5.673088 6.725141 7.265360 6.903211 8.125393 7.966553 3.325077 2.509569 6.097768 4.395472 1.791222 0.000000 3.037637 6.048731 4.233709 3.063864 2.855519 2.794295 2.224157 4.277226 4.847646 3.882131 4.440949 1.104808 3.520048 5.039318 4.879484 5.209536 6.163658 5.520955 6.982029 6.709851 2.303603 2.543793 4.955143 4.292870 1.785173 1.789626 0.000000 6.427890 4.845646 5.520756 4.074117 4.741104 2.822918 2.210403 5.074188 6.776312 2.930562 7.286078 3.519313 1.104966 5.110549 4.192982 6.480697 7.748847 8.622333 9.022031 9.407044 4.323978 2.542504 5.631566 2.537785 3.814256 3.797333 4.395789 0.000000 6.354715 6.149975 5.949415 4.728012 5.006037 3.528091 2.181062 5.978057 6.976485 4.004519 7.255955 2.801575 1.105273 6.243816 5.402846 7.318284 7.980587 8.466320 9.099760 9.314448 4.259315 2.414878 6.345618 3.612236 3.217688 2.559182 3.798282 1.789549 0.000000 6.381218 4.704997 6.252133 4.373216 5.130517 2.952434 2.211838 5.359232 7.416158 2.846548 7.599409 2.770131 1.105697 5.272287 4.190558 6.834553 8.573746 8.888367 9.738836 9.877905 4.681254 3.080566 6.508348 2.151022 2.592866 3.038807 3.817244 1.791593 1.778163 0.000000 5.528718 2.737615 5.159804 3.453169 4.731433 3.940208 5.478921 2.173019 6.235939 3.441144 6.506858 6.161874 6.260024 1.098451 2.181511 2.676613 7.272043 7.719710 8.375148 8.574089 5.606565 5.954823 4.650485 4.321691 6.044125 7.246113 6.039286 6.123282 7.319845 6.283832 0.000000 2.660009 5.810282 2.790485 2.803077 2.750209 4.200566 5.295537 2.187513 3.173175 4.900822 3.126500 5.578040 6.695201 3.373163 4.576181 1.102816 4.246421 4.164616 5.054793 5.023443 3.814586 5.271841 2.707702 5.980813 5.930063 6.514646 4.877013 6.858713 7.450597 7.111416 3.644096 0.000000 4.276016 4.941689 4.169186 3.463779 4.071583 4.624433 6.017692 2.167855 4.806266 4.816523 4.911106 6.459315 7.208411 2.604385 3.998371 1.104022 5.748668 5.909386 6.618785 6.691509 5.141582 6.209245 3.737213 5.874607 6.581161 7.504226 5.950435 7.228959 8.127430 7.454354 2.337252 1.787170 0.000000 4.153333 5.482983 2.948290 3.127372 3.396718 4.421543 5.665913 2.196141 3.660590 4.899653 4.240686 6.381152 6.849463 3.089591 4.366952 1.108217 4.390929 5.319126 5.437273 5.836534 4.461262 5.561923 2.242905 5.971306 6.770055 7.322363 5.912936 6.722085 7.677097 7.338728 3.169227 1.785860 1.773937 0.000000 4.906882 9.013618 2.779363 5.252812 4.167292 6.320892 6.597002 5.613016 2.174020 7.458069 3.453324 7.253485 7.754214 6.884487 7.703045 5.106142 1.095467 3.943385 2.189695 3.451589 4.476412 5.759291 2.840021 8.337305 8.169516 7.669059 6.709952 7.657148 8.039881 8.686950 7.395542 4.762831 6.063465 4.497359 0.000000 3.085256 9.848106 4.576052 5.915290 4.665624 7.006050 7.149911 6.318488 3.455433 8.218841 2.176562 6.709858 8.662405 7.652461 8.502513 5.700250 3.942847 1.094719 3.449079 2.185666 4.870716 6.734533 5.328427 9.105067 7.364545 7.076343 5.654052 9.178024 8.896806 9.247601 8.155629 4.626309 6.321550 6.006444 5.038099 0.000000 5.739363 11.091232 4.677647 7.128843 5.838397 8.290034 8.468091 7.447198 3.431216 9.511905 3.918591 8.770403 9.754123 8.804226 9.740171 6.662756 2.176414 3.449578 1.095417 2.178758 6.078746 7.642935 4.975804 10.425187 9.688900 9.083626 8.017247 9.831867 9.937629 10.654263 9.236835 6.001699 7.471872 6.198887 2.516920 4.353307 0.000000 5.065356 11.439037 5.333698 7.380790 6.019881 8.556075 8.682023 7.724643 3.919016 9.816347 3.429313 8.544142 10.120309 9.115959 10.065461 6.902740 3.448039 2.177994 2.179751 1.095282 6.221707 8.022800 5.907098 10.736460 9.354669 8.830995 7.593237 10.453917 10.286047 10.879696 9.553418 5.952324 7.583302 6.811312 4.357606 2.509167 2.511839 0.000000 7.204980 0.989466 6.882356 4.715063 6.208472 4.431345 5.769715 3.942529 8.126157 3.237969 8.408898 6.504750 5.997019 2.537572 1.986831 4.932536 9.221264 9.704179 10.418351 10.635875 6.813012 6.511320 6.443422 3.542373 6.103110 7.512704 6.748635 5.764593 7.099085 5.683964 2.378608 5.835242 4.693083 5.399945 9.265752 10.101818 11.296534 11.649300 0.000000 0.5915427 0.1796779 0.1584774 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= 238 238 238 238 239 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 13203 NPrTT= 66179 LenC2= 11662 LenP2D= 36877. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 3.43D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 239 239 239 239 239 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1185.66992136932 -1185.77456176880 -0.104640399484 -1186.04628339997 -0.271721631170 -1186.05505042915 -0.008767029172 -1186.08853039624 -0.033479967095 -1186.09030097878 -0.001770582542 -1186.09042684625 -0.000125867463 -1186.09046565575 -0.000038809507 -1186.09046814074 -0.000002484988 -1186.09058965068 -0.000121509936 -1186.09059004217 -0.000000391488 -1186.09058999141 0.000000050753 -1186.09059018665 -0.000000195235 -1186.09059019547 -0.000000008818 -1186.09059019617 -0.000000000702 -1186.09059019618 -0.000000000010 -1186.09059019622 -0.000000000041 -1186.09059020 17 1.181935953231e+03 -6.112788181424e+03 2.077865249745e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255387. IVT= 203128 IEndB= 203128 NGot= 939524096 MDV= 477803198 LenX= 477803198 LenY= 477742241 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.08669606e-01 -8.26124174e-01 -5.52277659e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 8 7 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 1 -0.015336342 0.009194957 0.040603102 -0.022690517 -0.016612670 0.000060805 0.009133973 -0.012201848 0.009992217 -0.008148139 0.004483611 -0.004650157 -0.002585679 0.026517447 -0.016810743 0.003323457 0.010661520 -0.002555700 0.009262358 0.005504941 -0.003009753 0.000113788 -0.010392094 -0.001762186 -0.003408924 0.006095780 -0.011999923 0.001992696 -0.003223514 0.000948209 0.003670154 0.000235450 -0.018408640 0.000396910 0.004111757 0.005875286 -0.001983337 0.003142973 -0.004043157 0.002431887 0.009284824 0.000724145 -0.002989823 0.006761417 -0.000273253 0.014163711 -0.006420719 0.004977676 -0.001907795 0.000693127 -0.001118534 0.007792492 -0.001773545 0.008407350 0.010501318 -0.004585228 -0.007425867 0.009225112 -0.001029725 0.005316669 0.005977124 -0.023390437 0.004789397 -0.017788941 -0.004049957 0.001838914 -0.001645283 0.001218388 -0.003749202 -0.003285151 -0.000463803 -0.000089792 -0.005278354 -0.003245342 -0.000339321 -0.000614490 0.007083976 -0.000247449 0.003519571 -0.001626397 0.003923310 0.002288614 -0.001934897 -0.005144362 -0.000204565 0.006678345 0.000593152 -0.005311317 -0.002171731 0.001264682 0.001120804 -0.008451075 -0.000020999 0.001269029 0.001916130 -0.001219905 -0.003996880 -0.002799775 -0.000573196 0.004272673 0.001003160 -0.003286358 -0.001024906 0.000543338 -0.006628849 -0.000139847 0.000034155 0.003859716 0.003284581 -0.000826921 -0.001945328 0.004872334 -0.000521151 0.002149332 -0.000272293 0.000555536 -0.000021289 0.040603102 0.008006595 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1186.11005986351 -1186.11010774715 -0.000047883637 -1186.11010514754 0.000002599606 -1186.11010851232 -0.000003364775 -1186.11016022276 -0.000051710440 -1186.11016065131 -0.000000428554 -1186.11016045276 0.000000198554 -1186.11016080367 -0.000000350912 -1186.11016081080 -0.000000007125 -1186.11016081090 -0.000000000105 -1186.11016081096 -0.000000000062 -1186.11016081096 0.000000000003 -1186.11016081 12 1.180932394799e+03 -6.045259671186e+03 2.044762816890e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255387. IVT= 203128 IEndB= 203128 NGot= 939524096 MDV= 477803198 LenX= 477803198 LenY= 477742241 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.074461 -18.798485 -14.018452 -9.972441 -9.970508 -9.945228 -9.930216 -9.927993 -9.922380 -9.917902 -9.912931 -9.909062 -9.904449 -9.904169 -9.901772 -9.900364 -9.900269 -9.893877 -9.885552 -9.882898 -7.675177 -5.697594 -5.694236 -5.684888 -0.976011 -0.874203 -0.790923 -0.767161 -0.734295 -0.712478 -0.700249 -0.684764 -0.663217 -0.643324 -0.628631 -0.613788 -0.587029 -0.565900 -0.551740 -0.537619 -0.527112 -0.510260 -0.481554 -0.477598 -0.454590 -0.445713 -0.422467 -0.411368 -0.401158 -0.395272 -0.386527 -0.384946 -0.381601 -0.371249 -0.367649 -0.359215 -0.352217 -0.347935 -0.347188 -0.338804 -0.332421 -0.329729 -0.320383 -0.316446 -0.304064 -0.302900 -0.291705 -0.287882 -0.284878 -0.275718 -0.250093 -0.245488 -0.221414 -0.201763 -0.195072 -0.162467 -0.058793 -0.041084 -0.033945 -0.027132 -0.005979 0.026973 0.043314 0.059385 0.085650 0.088796 0.092920 0.101043 0.105029 0.112409 0.120967 0.127522 0.131160 0.134717 0.138269 0.143904 0.145881 0.152534 0.157056 0.160686 0.165524 0.170049 0.179453 0.183471 0.191026 0.193393 0.201240 0.204088 0.211044 0.218262 0.223005 0.231444 0.239268 0.245915 0.250529 0.257701 0.263516 0.275777 0.276560 0.287458 0.288973 0.292382 0.297297 0.308475 0.312477 0.318858 0.333037 0.338989 0.341965 0.350158 0.351015 0.358017 0.363513 0.367914 0.368433 0.375322 0.377925 0.378665 0.389580 0.392654 0.401085 0.404238 0.409847 0.412780 0.421682 0.429732 0.433833 0.435047 0.445650 0.448395 0.454485 0.466892 0.477140 0.480905 0.484923 0.497411 0.519474 0.523914 0.536041 0.539338 0.542371 0.569581 0.579044 0.581783 0.601459 0.608324 0.620601 0.632916 0.644240 0.649468 0.655827 0.662821 0.692949 0.707160 0.720208 0.727209 0.740780 0.751452 0.769919 0.779191 0.795399 0.838679 0.853054 0.874676 0.897588 0.906328 0.913654 0.925572 0.932915 0.946902 0.970530 0.990417 1.001476 1.014963 1.019488 1.029551 1.059428 1.067233 1.075024 1.085489 1.100438 1.110008 1.113092 1.128237 1.141403 1.151547 1.169729 1.174337 1.196492 1.214513 1.231809 1.244604 1.277627 1.302123 1.314893 1.335635 1.379715 1.422144 1.432491 1.473605 1.552943 1.722263 5.168596 5.194728 5.282801 7.528726 22.286942 22.336827 22.536099 22.542271 22.574045 22.577762 22.618201 22.623434 22.644200 22.649015 22.650833 22.676087 22.681818 22.723120 22.729158 22.780144 22.814424 31.548379 41.514295 191.788956 121.096001 29.116881 22.045832 15.956118 15.958453 15.955571 15.954435 15.955271 15.955231 15.954120 15.958639 15.953185 15.955328 15.955128 15.956427 15.952545 15.956460 15.955250 15.956608 15.956778 18.393255 17.454877 17.459689 17.472589 2.583474 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6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74108 1.22728 0.97885 1.00678 1.07281 0.90474 1.78926 1.81042 1.79456 0.21260 0.20957 0.21228 0.57743 0.84552 0.63941 0.36173 0.94288 0.54859 1.13231 0.85944 0.94894 0.89901 1.10793 1.03328 1.31235 0.37301 0.23524 0.53040 1.15914 0.83110 0.81703 0.75846 0.93256 1.11596 1.05823 0.10781 0.33679 0.27016 1.17429 0.81384 0.73836 0.48612 0.88465 0.89719 0.82987 -0.11954 -0.14663 0.23670 1.17447 0.81390 0.71610 0.87336 0.85135 0.96184 0.72590 0.06618 0.31646 0.13190 1.17445 0.81381 0.75499 0.44401 0.91261 0.90590 0.74175 -0.16324 -0.15557 0.21191 1.17431 0.81407 0.71999 0.61722 0.89899 0.85039 0.87086 0.12239 0.09346 0.05200 1.17442 0.81380 0.75465 0.42309 0.90581 0.91029 0.74824 -0.08232 -0.19803 0.18907 1.17438 0.81403 0.76471 0.29702 0.85059 0.82039 0.90620 -0.10072 0.20188 -0.23407 1.17428 0.81398 0.74338 0.58217 0.94452 0.90358 0.80331 0.20013 0.11435 0.26145 1.17441 0.81393 0.73947 0.66034 0.88264 0.81686 0.88087 0.04503 0.27059 0.01690 1.17427 0.81429 0.72488 0.70226 0.92887 0.91273 0.85816 0.23943 0.20975 0.12984 1.17425 0.81428 0.72343 0.71628 0.88214 0.91129 0.91095 0.15783 0.22944 0.21281 1.17429 0.81404 0.74010 0.57463 0.90531 0.91936 0.82396 0.14840 0.21788 0.28745 1.17447 0.81392 0.77560 0.31861 0.79790 0.93267 0.79684 -0.02962 -0.06051 0.19161 1.17418 0.81425 0.72062 0.74241 0.90259 0.91092 0.92120 0.19749 0.22579 0.23153 1.17434 0.81412 0.74721 0.53880 0.90537 0.79267 0.92976 0.04458 0.26131 0.19333 1.17437 0.81411 0.75017 0.54332 0.89666 0.77927 0.94168 -0.01324 0.23685 0.17648 1.17441 0.81419 0.75447 0.51725 0.92149 0.76706 0.91688 0.08433 0.25021 0.01726 1.17440 0.81419 0.75349 0.52342 0.92466 0.77173 0.90963 0.12942 0.25128 -0.00532 0.52173 0.14241 0.51731 0.27241 0.49467 0.19640 0.51319 0.22043 0.50947 0.27221 0.51117 0.27416 0.51150 0.24054 0.51048 0.26181 0.51103 0.26726 0.51167 0.28115 0.51396 0.26011 0.50405 0.21832 0.51191 0.25833 0.50970 0.26940 0.51441 0.24492 0.51484 0.24409 0.51593 0.25917 0.51572 0.25845 0.48467 0.15919 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 S O N 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 H 0.124202 -0.431895 -0.387249 0.205145 -0.631455 0.359379 -0.213679 0.360978 0.505585 -0.541150 -0.301025 -0.694482 -0.732699 -0.605416 0.288527 -0.840973 -0.401504 -0.299666 -0.217540 -0.246905 0.335862 0.210283 0.308930 0.266375 0.218321 0.214666 0.247954 0.227709 0.221709 0.207178 0.225934 0.277633 0.229755 0.220897 0.240672 0.241064 0.224905 0.225835 0.356141 0.00000 -1.85460515e-01 -7.76389122e-01 -6.62637364e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4714 -1.9734 -1.6843 2.6369 -125.0662 -113.5542 -127.1656 2.6807 -2.2185 1.7417 -3.1375 8.3745 -5.2369 2.6807 -2.2185 1.7417 75.4720 -78.5575 -29.2272 -69.5507 -17.3883 -0.4363 23.9921 -8.1073 -12.9242 5.5306 -6702.7892 -1652.7420 -813.4209 -91.3320 -240.5027 -18.1519 -69.8188 -229.1009 -66.6037 -1328.5814 -1220.1759 -473.9115 -3.1056 -61.6672 -70.5457 0 -1186.1101608 6.458E-9 1.194E-5 -2.3326814,6.2262156,-3.8935342,1.9930433,-1.6494236,1.2949421 C01 [X(C17H19N1O1S1)] -0.1854605 -0.7763891 -0.6626374 @ 0.000013228 -0.000014306 0.000025897 0.000005443 0.000003081 -0.000006189 0.000037049 -0.000029980 -0.000017886 0.000028944 0.000002579 -0.000014498 -0.000012533 0.000030146 -0.000008443 -0.000007461 -0.000001863 -0.000000875 0.000004553 0.000028158 -0.000002655 0.000002692 -0.000008015 0.000012179 -0.000038477 0.000007605 -0.000040052 0.000004095 0.000016442 0.000002444 -0.000028798 0.000010861 0.000017946 0.000003425 -0.000009055 0.000001049 0.000004686 -0.000001533 -0.000003932 -0.000004666 0.000002079 -0.000000158 -0.000022756 -0.000010481 -0.000001843 -0.000016246 0.000002203 -0.000004621 -0.000009891 -0.000007941 0.000009306 -0.000011595 -0.000010979 -0.000003970 0.000010053 -0.000005776 0.000009085 0.000016551 -0.000006811 -0.000005889 -0.000002209 -0.000004442 0.000024661 -0.000002276 -0.000005515 0.000005415 0.000003777 0.000002691 0.000024877 -0.000002341 0.000002999 -0.000002580 -0.000001403 0.000000685 0.000004796 0.000002764 0.000006787 0.000005089 0.000010104 -0.000002527 -0.000001698 -0.000000296 0.000004995 -0.000000732 0.000002435 0.000008362 0.000001715 0.000001005 0.000005634 0.000003678 -0.000002269 -0.000000689 -0.000005184 0.000002344 0.000005644 -0.000012407 -0.000007026 -0.000008368 -0.000014360 0.000011816 -0.000008780 0.000001619 0.000005109 0.000001354 -0.000005693 0.000000180 -0.000003587 0.000004320 0.000002238 -0.000006297 -0.000001184 0.000002495 -0.000005400 0.000003027 -0.000004744 0.000010039 -0.000002250 266.2529999999999 AuxInfo=1/0/N:12,13,16,19,20,17,18,14,10,7,8,15,6,9,11,4,5,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:39SONC3CC3CC3C3C3C3CCC3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s1s3s4;s4;s6;s4;s3;s6;s1s9;s7;s7;s8;s2s10s14;s8;s9;s11;s17;s18s19;s5;s7;s3;s10;s12;s12;s12;s13;s13;s13;s14;s16;s16;s16;s17;s18;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000235923 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C17H19NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.2529999999999 0 1 AuxInfo=1/0/N:12,13,16,19,20,17,18,14,10,7,8,15,6,9,11,4,5,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:39SONC3CC3CC3C3C3C3CCC3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s1s3s4;s4;s6;s4;s3;s6;s1s9;s7;s7;s8;s2s10s14;s8;s9;s11;s17;s18s19;s5;s7;s3;s10;s12;s12;s12;s13;s13;s13;s14;s16;s16;s16;s17;s18;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12142.inp" -scrdir="/scratch/" chk=000235923-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 000235923 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 32 16 14 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 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 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 0 0 2 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 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 (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| 0.000217 0.000053 0.099474 0.027616 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.492419e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1633.4542557158 246 568 246 76 76 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 39 39 39 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 0 266.2529999999999 AuxInfo=1/0/N:12,13,16,19,20,17,18,14,10,7,8,15,6,9,11,4,5,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:39SONC3CC3CC3C3C3C3CCC3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s1s3s4;s4;s6;s4;s3;s6;s1s9;s7;s7;s8;s2s10s14;s8;s9;s11;s17;s18s19;s5;s7;s3;s10;s12;s12;s12;s13;s13;s13;s14;s16;s16;s16;s17;s18;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.854263 0.000000 2.783715 6.534242 0.000000 2.995725 4.239883 2.508988 0.000000 2.042924 5.747584 1.448478 1.508308 0.000000 4.009834 3.703468 3.654679 1.440329 2.545548 0.000000 4.361002 4.932582 4.133110 2.605454 2.993137 1.540090 0.000000 3.573920 3.756170 3.103980 1.433586 2.561312 2.483776 3.910538 0.000000 2.735684 7.826459 1.420019 3.728432 2.419866 4.907318 5.225438 4.222544 0.000000 5.164391 2.395750 4.836085 2.460365 3.835882 1.410629 2.540738 2.838835 6.140865 0.000000 1.830061 8.109742 2.400337 4.000125 2.662080 5.161776 5.420648 4.501656 1.429371 6.409599 0.000000 4.039694 5.696257 4.762361 3.309527 3.416777 2.539906 1.557348 4.569115 5.569433 3.447982 5.364174 0.000000 5.907418 5.053175 5.463326 3.910501 4.466166 2.592093 1.547361 5.051851 6.617297 2.912575 6.921963 2.541494 0.000000 4.840528 2.472562 4.446845 2.460443 3.850217 2.841817 4.380803 1.414441 5.622452 2.444756 5.902762 5.107839 5.197068 0.000000 5.508869 1.405265 5.156632 2.835959 4.344149 2.450277 3.847309 2.451737 6.439839 1.408123 6.721734 4.651710 4.306035 1.409815 0.000000 3.520958 4.980940 3.072973 2.602169 3.046691 3.906983 5.206705 1.523657 3.806531 4.360691 4.048628 5.727054 6.460311 2.508928 3.820212 0.000000 4.076850 8.964444 2.510450 4.991888 3.748634 6.140007 6.402335 5.385423 1.409981 7.346198 2.461051 6.840617 7.695822 6.744009 7.606165 4.805010 0.000000 2.890703 9.445227 3.707270 5.389756 4.060175 6.539668 6.718878 5.809817 2.460063 7.785750 1.406656 6.507461 8.214084 7.196358 8.070378 5.172696 2.848140 0.000000 4.644768 10.191330 3.777495 6.162332 4.841508 7.338715 7.536214 6.518343 2.440216 8.576216 2.823209 7.771145 8.880464 7.901918 8.822873 5.781177 1.416759 2.457617 0.000000 4.181064 10.406378 4.238864 6.327632 4.965285 7.508881 7.671770 6.698671 2.823739 8.767647 2.439224 7.627739 9.107792 8.099552 9.026875 5.939039 2.455818 1.419364 1.413055 0.000000 2.451598 6.224170 2.093388 2.175652 1.096269 2.642167 2.470807 3.482081 2.851359 4.048848 3.020313 2.785309 3.921468 4.635721 4.858472 4.132567 4.075500 4.312902 5.107662 5.203387 0.000000 4.218088 5.727938 3.551413 2.762405 2.663859 2.161169 1.108165 4.158352 4.572059 3.359293 4.926702 2.170897 2.139530 4.872591 4.555014 5.268656 5.624862 6.195525 6.767078 7.009680 1.915325 0.000000 3.541482 6.190318 1.021627 2.622428 2.122446 3.803219 4.541067 2.826352 2.107165 4.773730 3.197764 5.376971 5.747670 4.058097 4.878646 2.669820 2.857348 4.432475 4.192563 4.825626 2.902866 4.044773 0.000000 6.048104 2.569385 5.761566 3.462597 4.729018 2.186857 2.751896 3.930196 7.067686 1.092011 7.329354 3.607130 2.535972 3.418734 2.148798 5.451100 8.258586 8.697838 9.497771 9.691296 4.756588 3.681045 5.737868 0.000000 4.594902 5.286632 5.558086 3.724380 4.149325 2.809170 2.197879 4.768074 6.410881 3.297526 6.121285 1.105784 2.815709 5.046787 4.427387 6.002915 7.736352 7.254288 8.662097 8.452791 3.715259 3.093029 6.083464 3.291770 0.000000 4.718767 6.663458 5.402593 4.284999 4.167733 3.504229 2.202276 5.608376 6.087260 4.395597 5.869323 1.105840 2.754367 6.180650 5.673089 6.725141 7.265361 6.903212 8.125394 7.966553 3.325078 2.509569 6.097768 4.395472 1.791223 0.000000 3.037637 6.048731 4.233709 3.063864 2.855519 2.794296 2.224157 4.277226 4.847646 3.882131 4.440948 1.104809 3.520048 5.039318 4.879484 5.209536 6.163658 5.520955 6.982029 6.709851 2.303603 2.543793 4.955143 4.292870 1.785173 1.789626 0.000000 6.427890 4.845645 5.520756 4.074117 4.741104 2.822918 2.210403 5.074188 6.776311 2.930562 7.286078 3.519313 1.104966 5.110549 4.192982 6.480697 7.748847 8.622333 9.022031 9.407044 4.323978 2.542505 5.631566 2.537785 3.814256 3.797333 4.395790 0.000000 6.354715 6.149974 5.949416 4.728012 5.006038 3.528092 2.181063 5.978058 6.976485 4.004520 7.255955 2.801575 1.105273 6.243816 5.402846 7.318284 7.980587 8.466321 9.099760 9.314448 4.259315 2.414878 6.345618 3.612237 3.217689 2.559182 3.798282 1.789549 0.000000 6.381219 4.704997 6.252133 4.373216 5.130517 2.952434 2.211838 5.359233 7.416159 2.846548 7.599409 2.770130 1.105698 5.272287 4.190558 6.834553 8.573746 8.888367 9.738836 9.877905 4.681255 3.080566 6.508348 2.151022 2.592866 3.038807 3.817245 1.791593 1.778163 0.000000 5.528719 2.737616 5.159804 3.453169 4.731433 3.940208 5.478921 2.173019 6.235939 3.441144 6.506858 6.161874 6.260025 1.098451 2.181511 2.676613 7.272043 7.719711 8.375149 8.574090 5.606566 5.954823 4.650485 4.321691 6.044126 7.246114 6.039286 6.123282 7.319846 6.283832 0.000000 2.660010 5.810282 2.790485 2.803077 2.750208 4.200566 5.295536 2.187512 3.173175 4.900821 3.126500 5.578040 6.695200 3.373162 4.576180 1.102815 4.246422 4.164616 5.054794 5.023443 3.814586 5.271840 2.707702 5.980813 5.930062 6.514646 4.877012 6.858713 7.450597 7.111416 3.644096 0.000000 4.276016 4.941689 4.169185 3.463779 4.071583 4.624432 6.017692 2.167855 4.806266 4.816522 4.911106 6.459315 7.208411 2.604384 3.998370 1.104022 5.748668 5.909386 6.618785 6.691509 5.141582 6.209244 3.737212 5.874606 6.581161 7.504227 5.950435 7.228958 8.127429 7.454354 2.337252 1.787170 0.000000 4.153333 5.482984 2.948290 3.127372 3.396718 4.421544 5.665913 2.196141 3.660589 4.899653 4.240686 6.381153 6.849463 3.089591 4.366952 1.108217 4.390929 5.319126 5.437273 5.836534 4.461262 5.561923 2.242904 5.971306 6.770055 7.322364 5.912937 6.722085 7.677098 7.338728 3.169227 1.785860 1.773937 0.000000 4.906883 9.013619 2.779364 5.252813 4.167293 6.320893 6.597003 5.613017 2.174020 7.458069 3.453325 7.253485 7.754214 6.884487 7.703045 5.106143 1.095467 3.943385 2.189695 3.451589 4.476412 5.759291 2.840022 8.337306 8.169517 7.669060 6.709953 7.657149 8.039881 8.686951 7.395542 4.762831 6.063466 4.497359 0.000000 3.085256 9.848106 4.576053 5.915291 4.665624 7.006051 7.149912 6.318488 3.455435 8.218841 2.176562 6.709859 8.662405 7.652461 8.502513 5.700251 3.942848 1.094719 3.449079 2.185666 4.870716 6.734533 5.328428 9.105067 7.364545 7.076344 5.654052 9.178025 8.896806 9.247602 8.155630 4.626309 6.321551 6.006445 5.038100 0.000000 5.739364 11.091232 4.677648 7.128844 5.838397 8.290035 8.468092 7.447198 3.431217 9.511905 3.918591 8.770404 9.754123 8.804226 9.740171 6.662756 2.176415 3.449578 1.095417 2.178758 6.078747 7.642935 4.975805 10.425187 9.688901 9.083627 8.017247 9.831867 9.937630 10.654264 9.236836 6.001699 7.471872 6.198887 2.516920 4.353307 0.000000 5.065357 11.439037 5.333698 7.380791 6.019881 8.556075 8.682024 7.724643 3.919017 9.816347 3.429314 8.544143 10.120309 9.115959 10.065461 6.902740 3.448040 2.177994 2.179751 1.095283 6.221707 8.022801 5.907098 10.736460 9.354670 8.830996 7.593237 10.453917 10.286047 10.879697 9.553418 5.952324 7.583302 6.811312 4.357606 2.509167 2.511839 0.000000 7.204980 0.989466 6.882356 4.715062 6.208471 4.431344 5.769714 3.942529 8.126157 3.237968 8.408897 6.504750 5.997019 2.537572 1.986831 4.932536 9.221264 9.704179 10.418351 10.635875 6.813012 6.511319 6.443421 3.542372 6.103110 7.512704 6.748635 5.764592 7.099084 5.683964 2.378608 5.835241 4.693082 5.399945 9.265752 10.101818 11.296534 11.649300 0.000000 C17H19NOS 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 0 266.2529999999999 AuxInfo=1/0/N:12,13,16,19,20,17,18,14,10,7,8,15,6,9,11,4,5,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:39SONC3CC3CC3C3C3C3CCC3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s1s3s4;s4;s6;s4;s3;s6;s1s9;s7;s7;s8;s2s10s14;s8;s9;s11;s17;s18s19;s5;s7;s3;s10;s12;s12;s12;s13;s13;s13;s14;s16;s16;s16;s17;s18;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5915427 0.1796779 0.1584774 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= 13203 NPrTT= 66179 LenC2= 11662 LenP2D= 36877. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 3.43D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 237 237 237 238 238 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1185.72165587477 -1185.78338900362 -0.061733128855 -1186.04609779024 -0.262708786619 -1186.07660504418 -0.030507253940 -1186.10627936618 -0.029674321999 -1186.10983020646 -0.003550840278 -1186.10999614251 -0.000165936047 -1186.11005143096 -0.000055288458 -1186.11005922800 -0.000007797037 -1186.11021016477 -0.000150936771 -1186.11021592393 -0.000005759157 -1186.11021423994 0.000001683993 -1186.11021632974 -0.000002089803 -1186.11021638339 -0.000000053653 -1186.11021638501 -0.000000001612 -1186.11021638504 -0.000000000038 -1186.11021638512 -0.000000000074 -1186.11021638508 0.000000000036 -1186.11021639 18 1.180932005453e+03 -6.045258582485e+03 2.044762104931e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 203536 IEndB= 203536 NGot= 402653184 MDV= 402527051 LenX= 402527051 LenY= 402466094 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652544 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= 800000000 NMat= 120 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= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.29D-14 1.00D-09 XBig12= 6.55D+02 1.15D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.29D-14 1.00D-09 XBig12= 1.20D+02 2.16D+00. 117 vectors produced by pass 2 Test12= 1.29D-14 1.00D-09 XBig12= 5.33D-01 9.08D-02. 117 vectors produced by pass 3 Test12= 1.29D-14 1.00D-09 XBig12= 2.52D-04 1.30D-03. 76 vectors produced by pass 4 Test12= 1.29D-14 1.00D-09 XBig12= 4.33D-08 1.70D-05. 11 vectors produced by pass 5 Test12= 1.29D-14 1.00D-09 XBig12= 3.36D-12 2.30D-07. 3 vectors produced by pass 6 Test12= 1.29D-14 1.00D-09 XBig12= 2.14D-15 3.73D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 558 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 319.638 -4.655 181.954 -2.709 -4.938 161.188 561.817 -12.619 315.805 -2.427 -19.355 349.787 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4984.300S 2017-12-16T22:32:57.000+01:00 -88.07447 -18.79849 -14.01845 -9.97245 -9.97051 -9.94524 -9.93023 -9.92801 -9.92240 -9.91793 -9.91293 -9.90907 -9.90446 -9.90418 -9.90178 -9.90038 -9.90027 -9.89388 -9.88555 -9.88289 -7.67518 -5.69760 -5.69424 -5.68490 -0.97602 -0.87421 -0.79093 -0.76716 -0.73430 -0.71248 -0.70025 -0.68477 -0.66322 -0.64333 -0.62864 -0.61379 -0.58703 -0.56590 -0.55174 -0.53762 -0.52711 -0.51026 -0.48155 -0.47761 -0.45459 -0.44572 -0.42247 -0.41137 -0.40116 -0.39527 -0.38653 -0.38495 -0.38160 -0.37125 -0.36765 -0.35922 -0.35222 -0.34794 -0.34719 -0.33881 -0.33242 -0.32973 -0.32039 -0.31645 -0.30407 -0.30290 -0.29171 -0.28788 -0.28488 -0.27573 -0.25010 -0.24549 -0.22142 -0.20177 -0.19508 -0.16247 -0.05880 -0.04109 -0.03395 -0.02714 -0.00600 0.02696 0.04330 0.05939 0.08563 0.08879 0.09292 0.10104 0.10502 0.11241 0.12097 0.12752 0.13116 0.13471 0.13826 0.14390 0.14588 0.15253 0.15706 0.16068 0.16551 0.17004 0.17945 0.18345 0.19102 0.19339 0.20123 0.20409 0.21103 0.21825 0.22299 0.23143 0.23926 0.24590 0.25048 0.25770 0.26351 0.27577 0.27657 0.28746 0.28895 0.29236 0.29731 0.30845 0.31247 0.31885 0.33299 0.33898 0.34192 0.35014 0.35101 0.35804 0.36350 0.36785 0.36841 0.37533 0.37788 0.37860 0.38957 0.39262 0.40106 0.40419 0.40986 0.41275 0.42166 0.42971 0.43382 0.43503 0.44565 0.44837 0.45448 0.46688 0.47709 0.48085 0.48487 0.49741 0.51946 0.52387 0.53599 0.53925 0.54233 0.56958 0.57901 0.58176 0.60143 0.60832 0.62059 0.63291 0.64420 0.64945 0.65578 0.66283 0.69295 0.70716 0.72018 0.72718 0.74079 0.75141 0.76986 0.77918 0.79540 0.83866 0.85301 0.87467 0.89758 0.90633 0.91365 0.92557 0.93290 0.94690 0.97052 0.99039 1.00147 1.01495 1.01948 1.02954 1.05941 1.06723 1.07503 1.08548 1.10041 1.11001 1.11308 1.12824 1.14140 1.15154 1.16973 1.17434 1.19648 1.21449 1.23179 1.24456 1.27761 1.30207 1.31489 1.33564 1.37968 1.42213 1.43248 1.47360 1.55293 1.72226 5.16861 5.19474 5.28280 7.52872 22.28693 22.33682 22.53609 22.54227 22.57405 22.57775 22.61819 22.62343 22.64419 22.64901 22.65083 22.67608 22.68182 22.72310 22.72914 22.78014 22.81440 31.54838 41.51429 191.78895 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 S O N 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 H 0.124283 -0.431889 -0.387252 0.204992 -0.631444 0.359367 -0.213657 0.361099 0.505566 -0.541149 -0.301143 -0.694516 -0.732650 -0.605367 0.288555 -0.840942 -0.401517 -0.299588 -0.217522 -0.246904 0.335878 0.210284 0.308926 0.266340 0.218322 0.214676 0.247968 0.227698 0.221699 0.207155 0.225896 0.277618 0.229743 0.220874 0.240679 0.241056 0.224900 0.225835 0.356133 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 S O N C C C C C C C C C C C C C C C C C 0.124283 -0.075757 -0.078326 0.204992 -0.295566 0.359367 -0.003373 0.361099 0.505566 -0.274809 -0.301143 -0.013550 -0.076098 -0.379470 0.288555 -0.112708 -0.160838 -0.058532 0.007378 -0.021069 0.00000 3.03107585e-01 -8.16837654e-01 5.63844776e-01 3.19638469e+02 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