Gaussian 09 GINC-KIMIK2026 CBGUSER 000288193 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 270.24169999999987 0 1 AuxInfo=1/0/N:20,18,19,5,6,7,8,16,17,13,15,11,12,14,9,10,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(12,13)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:41SOO1NCCCCC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s2s6;s1s4;;s10;s10;s9;s3s10s13;;s11s15;s12s15;s11;s12;s15;s5;s5;s6;s6;s7;s7;s8;s8;s13;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30033.inp" -scrdir="/scratch/" chk=000288193.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 000288193 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 32 16 16 14 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 1 1 31.9720718 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 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 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 (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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 10 11 11 12 12 13 13 15 15 15 16 17 18 18 18 19 19 19 20 20 20 9 41 7 8 14 5 6 9 7 21 22 8 23 24 25 26 27 28 13 11 12 14 16 18 17 19 14 29 16 17 20 30 31 32 33 34 35 36 37 38 39 40 1.7856 1.3556 1.4419 1.443 1.2369 1.4926 1.4959 1.397 1.5374 1.1179 1.1155 1.5368 1.1148 1.1112 1.1052 1.1043 1.1043 1.1049 1.3639 1.4082 1.4075 1.4883 1.4006 1.4935 1.401 1.4936 1.4533 1.0817 1.4022 1.4022 1.4948 1.0863 1.0863 1.1044 1.0965 1.0994 1.0966 1.1026 1.1005 1.098 1.098 1.1008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 7 5 5 6 4 4 4 7 7 21 4 4 4 8 8 23 2 2 2 5 5 25 2 2 2 6 6 27 1 1 4 11 11 12 10 10 16 10 10 17 9 9 14 3 3 10 16 16 17 11 11 15 12 12 15 11 11 11 32 32 33 12 12 12 35 35 36 15 15 15 38 38 39 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 41 8 6 9 9 7 21 22 21 22 22 8 23 24 23 24 24 5 25 26 25 26 26 6 27 28 27 28 28 4 13 13 12 14 14 16 18 18 17 19 19 14 29 29 10 13 13 17 20 20 15 30 30 15 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 96.7603 113.2464 109.8868 119.7505 117.8545 111.043 110.9589 107.0691 111.1706 110.1707 106.2357 111.1438 107.0577 110.4189 110.2535 111.2395 106.5414 110.2828 102.1882 109.2124 112.3818 112.2448 110.0475 110.2825 109.1447 102.1434 112.1812 112.5036 110.0998 119.8717 113.3574 126.3184 120.1575 119.6889 120.1463 119.6712 119.9645 120.364 119.645 120.1552 120.1946 117.438 124.1456 118.4152 122.1079 119.4155 118.4703 119.9435 120.0286 120.0212 120.2673 119.8194 119.9115 120.2979 119.8155 119.8849 110.8706 113.0703 111.3402 107.0527 106.7573 107.4337 113.0655 110.6573 111.7572 107.1064 107.345 106.573 112.3996 112.4069 110.4136 107.0984 107.1172 107.1052 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 41 41 8 8 8 7 7 7 6 6 6 9 9 9 5 5 5 9 9 9 5 5 6 6 4 4 4 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 1 1 4 4 12 12 14 14 11 11 14 14 11 11 12 12 10 10 18 18 10 10 10 16 16 16 10 10 19 19 10 10 10 17 17 17 9 9 29 29 17 17 20 20 16 16 20 20 16 16 16 17 17 17 1 1 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 15 15 9 9 7 7 7 8 8 8 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 20 20 4 13 5 25 26 6 27 28 7 21 22 7 21 22 8 23 24 8 23 24 1 13 1 13 2 25 26 2 25 26 2 25 26 2 27 28 2 27 28 2 27 28 14 29 14 29 16 18 16 18 17 19 17 19 3 13 3 13 15 30 15 30 32 33 34 32 33 34 15 31 15 31 35 36 37 35 36 37 3 10 3 10 11 30 11 30 12 31 12 31 38 39 40 38 39 40 -6.1279 -178.8887 -57.5833 -177.2619 66.2087 57.3971 -66.2691 177.1923 -55.1457 -179.3214 65.1599 86.0271 -38.1485 -153.6673 55.0197 -65.4382 178.9671 -86.9798 152.5622 36.9676 37.5485 -150.7064 175.7243 -12.5307 55.942 169.2457 -66.0763 179.9973 -66.6989 57.9791 -62.507 50.7968 175.4748 -55.546 66.3414 -168.8652 63.0049 -175.1076 -50.3143 -179.0256 -57.1382 67.6552 0.6755 -178.9272 -171.5303 8.867 1.5812 -178.6246 -179.4005 0.3937 -1.3829 177.7905 179.6034 -1.2232 -76.7842 102.2984 102.2341 -78.6832 -0.8021 179.7007 179.4045 -0.0927 52.8212 173.0543 -65.8799 -127.3861 -7.1529 113.9129 0.4049 179.9322 -178.7681 0.7591 174.698 -65.1554 53.4442 -6.1332 114.0134 -127.387 -2.1224 178.7696 177.5037 -1.6042 -0.171 179.3257 -179.2305 0.2662 0.3712 -179.1557 179.4308 -0.0961 -150.6802 -29.7551 89.7772 30.2611 151.1862 -89.2816 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 246 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 41 41 41 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= 13861 NPrTT= 69117 LenC2= 12077 LenP2D= 37744. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 4.74D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00120 0.00283 0.00523 0.00584 0.00753 0.00991 0.01106 0.01447 0.01521 0.01564 0.01682 0.01705 0.01903 0.01993 0.02045 0.02054 0.02062 0.02069 0.02076 0.02188 0.02506 0.03177 0.03670 0.04093 0.04884 0.05022 0.05048 0.05464 0.05818 0.06218 0.06456 0.07081 0.07149 0.07153 0.07210 0.07264 0.07334 0.08751 0.08817 0.08965 0.09205 0.10762 0.11584 0.11741 0.12986 0.15434 0.15637 0.15955 0.15985 0.15995 0.15998 0.16001 0.16004 0.16005 0.16029 0.16073 0.16198 0.16334 0.16549 0.16853 0.22591 0.23004 0.23217 0.23560 0.23818 0.24050 0.24686 0.24820 0.24989 0.25200 0.25301 0.25578 0.26701 0.27515 0.28257 0.28648 0.30681 0.31644 0.32012 0.32081 0.32167 0.32474 0.32811 0.32957 0.33067 0.33126 0.33152 0.33178 0.33214 0.33259 0.33398 0.33588 0.33698 0.33807 0.33893 0.33910 0.34053 0.34114 0.34146 0.35161 0.35249 0.35644 0.37262 0.37725 0.38037 0.41246 0.41944 0.42602 0.44777 0.45056 0.45254 0.46024 0.49620 0.54643 0.80242 0.95178 RFO step: Lambda=-1.54827318D-07. 1 2 3 0.00180468 0.00000120 0.00000000 0.00000074 0.00000012 0.00000012 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 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 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 3.48651 2.65226 2.78213 2.78617 2.43001 2.81160 2.80602 2.63439 2.92493 2.08278 2.09210 2.91611 2.09379 2.08184 2.08343 2.10043 2.09944 2.08309 2.62878 2.70348 2.69808 2.86098 2.67253 2.87252 2.67748 2.87931 2.75345 2.06835 2.67624 2.67223 2.87032 2.07412 2.07468 2.08570 2.08564 2.08929 2.08631 2.08501 2.09291 2.08673 2.08729 2.09315 1.62934 1.92530 1.94111 2.15634 2.12040 1.91513 1.92500 1.90365 1.90688 1.91163 1.90144 1.93820 1.87269 1.91866 1.89072 1.95333 1.88752 1.94704 1.83907 1.91953 1.93209 1.91314 1.91174 1.91701 1.91908 1.84029 1.93145 1.94223 1.91175 2.04894 2.07493 2.15732 2.09390 2.07475 2.11391 2.07667 2.12350 2.08297 2.07780 2.13724 2.06783 2.17449 2.07457 2.03165 2.09478 2.13035 2.05646 2.05976 2.11040 2.11272 2.12943 2.07277 2.08096 2.12837 2.07375 2.08104 1.93275 1.93314 1.95271 1.89977 1.85302 1.88981 1.92732 1.95662 1.95053 1.88772 1.87152 1.86647 1.94742 1.94529 1.93749 1.88709 1.87274 1.87032 0.24309 -2.83320 -1.02408 -3.12168 1.10262 1.01977 -1.10973 3.11409 -0.95816 -3.05969 1.13591 1.80642 -0.29511 -2.38269 0.98435 -1.07890 -3.12760 -1.78918 2.43075 0.38205 0.77769 -2.43255 -2.77810 0.29484 0.98350 3.02550 -1.14688 3.09599 -1.14519 0.96561 -1.10570 0.93630 3.04710 -1.00537 1.11675 -3.03653 1.04695 -3.11412 -0.98421 3.12636 -1.03471 1.09520 -0.01608 -3.07933 -3.08806 0.13188 0.02990 -3.12161 3.13375 -0.01776 -0.01092 3.10298 -3.11391 0.00000 -0.93780 2.14436 2.16560 -1.03542 -0.02921 3.12035 3.12207 -0.01156 1.19266 -2.98109 -0.87080 -1.95889 0.15055 2.26084 -0.00992 3.12481 -3.12494 0.00980 -2.76748 -0.66124 1.43400 0.34658 2.45281 -1.73513 -0.12702 3.07528 2.93797 -0.14291 0.00888 -3.14071 -3.10643 0.02716 0.01109 -3.12362 3.12636 -0.00834 -2.70790 -0.59627 1.48727 0.46078 2.57240 -1.62724 0.00000 -0.00001 0.00003 0.00002 -0.00003 -0.00001 -0.00004 0.00003 -0.00002 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00003 0.00000 0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00004 0.00001 -0.00005 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00006 0.00009 -0.00014 0.00000 0.00004 -0.00005 -0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00009 -0.00006 -0.00004 0.00003 0.00003 -0.00006 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00003 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 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0.00005 -0.00005 -0.00003 -0.00005 0.00029 0.00003 -0.00032 0.00002 0.00010 -0.00012 -0.00003 0.00007 -0.00004 0.00000 -0.00008 0.00009 0.00024 -0.00025 0.00002 0.00005 0.00007 -0.00012 -0.00001 -0.00003 0.00004 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00004 0.00009 0.00000 -0.00005 0.00001 0.00001 0.00001 0.00016 0.00003 -0.00015 -0.00007 -0.00001 -0.00002 0.00006 -0.00002 0.00002 -0.00004 -0.00065 -0.00062 0.00020 0.00012 0.00006 -0.00022 -0.00021 -0.00018 -0.00003 -0.00012 -0.00003 0.00056 0.00046 0.00055 -0.00004 -0.00014 -0.00015 -0.00066 -0.00076 -0.00076 -0.00045 -0.00046 0.00025 0.00024 -0.00014 -0.00002 -0.00007 -0.00009 0.00003 -0.00003 -0.00024 -0.00012 -0.00018 0.00025 0.00028 0.00016 0.00037 0.00040 0.00028 0.00044 0.00047 0.00035 0.00038 0.00039 0.00038 0.00039 -0.00028 -0.00045 -0.00004 -0.00021 0.00039 0.00078 0.00015 0.00054 0.00006 0.00011 0.00031 0.00036 0.00004 0.00000 0.00020 0.00016 0.00017 0.00013 0.00018 0.00000 -0.00004 0.00001 -0.00027 -0.00010 -0.00065 -0.00047 0.00005 0.00010 0.00013 0.00044 0.00049 0.00051 0.00053 0.00047 0.00050 0.00045 0.00008 0.00013 0.00002 0.00007 0.00004 -0.00014 0.00010 -0.00008 -0.00225 -0.00228 -0.00231 -0.00231 -0.00235 -0.00237 -0.00015 -0.00005 0.00010 0.00004 0.00005 -0.00006 0.00001 0.00009 -0.00005 -0.00001 0.00000 -0.00005 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00017 -0.00001 0.00008 -0.00001 0.00003 0.00007 0.00008 -0.00005 0.00002 0.00003 -0.00001 0.00003 0.00003 0.00000 -0.00006 0.00003 0.00004 0.00001 -0.00001 0.00004 0.00000 0.00003 0.00001 0.00006 0.00016 0.00004 0.00016 -0.00017 -0.00002 0.00010 0.00009 0.00009 -0.00007 -0.00020 -0.00006 0.00010 -0.00010 0.00009 -0.00002 0.00001 0.00002 0.00010 0.00001 0.00004 -0.00015 0.00000 0.00010 0.00002 0.00007 -0.00009 -0.00004 -0.00006 0.00036 0.00001 -0.00037 -0.00005 0.00009 -0.00002 -0.00001 0.00013 -0.00012 0.00001 0.00008 -0.00008 0.00023 -0.00021 -0.00002 0.00016 0.00002 -0.00018 -0.00005 -0.00002 0.00007 0.00006 -0.00002 -0.00003 0.00004 -0.00003 -0.00001 0.00004 -0.00009 0.00002 0.00010 -0.00003 -0.00004 -0.00006 0.00009 0.00011 0.00002 -0.00015 -0.00002 -0.00002 -0.00002 0.00006 0.00000 0.00003 -0.00005 -0.00116 -0.00113 0.00035 0.00023 0.00017 -0.00035 -0.00032 -0.00030 -0.00023 -0.00040 -0.00027 -0.00020 -0.00037 -0.00024 0.00016 0.00003 0.00002 0.00005 -0.00008 -0.00009 -0.00032 -0.00033 -0.00023 -0.00024 -0.00009 0.00007 0.00000 0.00008 0.00024 0.00017 -0.00014 0.00002 -0.00006 0.00017 0.00021 0.00005 0.00031 0.00034 0.00018 0.00036 0.00039 0.00024 0.00038 0.00040 0.00038 0.00040 -0.00027 -0.00062 0.00034 -0.00001 0.00029 0.00066 -0.00033 0.00004 0.00019 0.00030 0.00081 0.00091 0.00013 0.00005 0.00047 0.00039 -0.00212 -0.00202 -0.00212 -0.00247 -0.00237 -0.00247 -0.00018 0.00001 -0.00054 -0.00035 0.00082 0.00086 0.00098 0.00119 0.00123 0.00135 0.00099 0.00088 0.00096 0.00085 -0.00002 0.00007 -0.00005 0.00004 0.00004 -0.00014 0.00007 -0.00011 -0.00231 -0.00235 -0.00238 -0.00235 -0.00238 -0.00241 3.48636 2.65220 2.78222 2.78621 2.43006 2.81154 2.80603 2.63448 2.92488 2.08277 2.09210 2.91606 2.09380 2.08183 2.08344 2.10043 2.09944 2.08310 2.62879 2.70366 2.69807 2.86106 2.67252 2.87255 2.67755 2.87939 2.75340 2.06837 2.67627 2.67222 2.87036 2.07415 2.07469 2.08564 2.08567 2.08933 2.08632 2.08500 2.09295 2.08674 2.08732 2.09316 1.62940 1.92547 1.94114 2.15650 2.12023 1.91511 1.92510 1.90374 1.90697 1.91156 1.90124 1.93814 1.87278 1.91856 1.89080 1.95330 1.88753 1.94706 1.83917 1.91954 1.93213 1.91299 1.91174 1.91711 1.91911 1.84036 1.93136 1.94219 1.91170 2.04930 2.07495 2.15694 2.09386 2.07483 2.11389 2.07666 2.12363 2.08285 2.07781 2.13732 2.06775 2.17472 2.07436 2.03164 2.09494 2.13037 2.05628 2.05971 2.11037 2.11279 2.12949 2.07274 2.08092 2.12841 2.07373 2.08103 1.93279 1.93305 1.95273 1.89987 1.85298 1.88977 1.92726 1.95671 1.95064 1.88774 1.87137 1.86645 1.94741 1.94527 1.93755 1.88708 1.87277 1.87027 0.24194 -2.83433 -1.02373 -3.12145 1.10279 1.01942 -1.11005 3.11379 -0.95839 -3.06009 1.13564 1.80622 -0.29548 -2.38293 0.98452 -1.07887 -3.12758 -1.78913 2.43067 0.38196 0.77738 -2.43288 -2.77833 0.29460 0.98341 3.02557 -1.14689 3.09607 -1.14495 0.96577 -1.10585 0.93631 3.04704 -1.00520 1.11696 -3.03648 1.04725 -3.11378 -0.98403 3.12672 -1.03431 1.09544 -0.01570 -3.07893 -3.08768 0.13228 0.02963 -3.12223 3.13408 -0.01778 -0.01063 3.10364 -3.11424 0.00003 -0.93761 2.14466 2.16640 -1.03451 -0.02907 3.12040 3.12254 -0.01117 1.19054 -2.98311 -0.87292 -1.96136 0.14818 2.25837 -0.01010 3.12482 -3.12547 0.00944 -2.76666 -0.66038 1.43498 0.34776 2.45405 -1.73378 -0.12604 3.07616 2.93893 -0.14206 0.00886 -3.14065 -3.10648 0.02720 0.01113 -3.12376 3.12644 -0.00845 -2.71021 -0.59862 1.48489 0.45843 2.57003 -1.62965 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000145 0.000020 0.006938 0.001805 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.901864e-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 R42 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 10 11 11 12 12 13 13 15 15 15 16 17 18 18 18 19 19 19 20 20 20 9 41 7 8 14 5 6 9 7 21 22 8 23 24 25 26 27 28 13 11 12 14 16 18 17 19 14 29 16 17 20 30 31 32 33 34 35 36 37 38 39 40 1.845 1.4035 1.4722 1.4744 1.2859 1.4878 1.4849 1.3941 1.5478 1.1022 1.1071 1.5431 1.108 1.1017 1.1025 1.1115 1.111 1.1023 1.3911 1.4306 1.4278 1.514 1.4142 1.5201 1.4169 1.5237 1.4571 1.0945 1.4162 1.4141 1.5189 1.0976 1.0979 1.1037 1.1037 1.1056 1.104 1.1033 1.1075 1.1043 1.1045 1.1076 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 7 5 5 6 4 4 4 7 7 21 4 4 4 8 8 23 2 2 2 5 5 25 2 2 2 6 6 27 1 1 4 11 11 12 10 10 16 10 10 17 9 9 14 3 3 10 16 16 17 11 11 15 12 12 15 11 11 11 32 32 33 12 12 12 35 35 36 15 15 15 38 38 39 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 41 8 6 9 9 7 21 22 21 22 22 8 23 24 23 24 24 5 25 26 25 26 26 6 27 28 27 28 28 4 13 13 12 14 14 16 18 18 17 19 19 14 29 29 10 13 13 17 20 20 15 30 30 15 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 93.3543 110.3118 111.2173 123.5489 121.49 109.7288 110.2945 109.0711 109.2563 109.5282 108.9446 111.0505 107.2971 109.931 108.33 111.9175 108.1471 111.5575 105.3709 109.9808 110.7006 109.615 109.5345 109.8366 109.9555 105.4411 110.6637 111.2816 109.5352 117.3958 118.8849 123.6052 119.9717 118.8741 121.118 118.9846 121.6677 119.3452 119.049 122.4549 118.4777 124.589 118.8643 116.4051 120.022 122.0602 117.8265 118.0158 120.917 121.0498 122.0076 118.7609 119.23 121.9467 118.8173 119.2348 110.7383 110.7609 111.8818 108.8486 106.17 108.2781 110.4272 112.1058 111.7574 108.1584 107.2299 106.9408 111.5792 111.457 111.0101 108.1222 107.3 107.1614 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 41 41 8 8 8 7 7 7 6 6 6 9 9 9 5 5 5 9 9 9 5 5 6 6 4 4 4 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 1 1 4 4 12 12 14 14 11 11 14 14 11 11 12 12 10 10 18 18 10 10 10 16 16 16 10 10 19 19 10 10 10 17 17 17 9 9 29 29 17 17 20 20 16 16 20 20 16 16 16 17 17 1 1 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 15 9 9 7 7 7 8 8 8 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 20 4 13 5 25 26 6 27 28 7 21 22 7 21 22 8 23 24 8 23 24 1 13 1 13 2 25 26 2 25 26 2 25 26 2 27 28 2 27 28 2 27 28 14 29 14 29 16 18 16 18 17 19 17 19 3 13 3 13 15 30 15 30 32 33 34 32 33 34 15 31 15 31 35 36 37 35 36 37 3 10 3 10 11 30 11 30 12 31 12 31 38 39 40 38 39 13.9282 -162.3302 -58.6754 -178.8591 63.1753 58.4285 -63.5828 178.4245 -54.8985 -175.3074 65.0828 103.5004 -16.9085 -136.5182 56.3993 -61.8165 -179.198 -102.5126 139.2716 21.89 44.5586 -139.3751 -159.1732 16.893 56.3502 173.3483 -65.7116 177.3872 -65.6147 55.3253 -63.3521 53.646 174.5861 -57.6034 63.9852 -173.9801 59.9856 -178.4258 -56.3911 179.1271 -59.2844 62.7504 -0.9215 -176.4327 -176.9326 7.5562 1.7131 -178.8552 179.5506 -1.0178 -0.6259 177.7877 -178.4139 -0.0003 -53.7322 122.8629 124.0795 -59.3254 -1.6735 178.7827 178.8814 -0.6624 68.3342 -170.8037 -49.8931 -112.2362 8.626 129.5366 -0.5686 179.0384 -179.0457 0.5613 -158.5648 -37.8864 82.1622 19.8575 140.5359 -99.4155 -7.2779 176.2007 168.3333 -8.1881 0.5086 -179.9496 -177.9855 1.5562 0.6354 -178.97 179.1275 -0.4779 -155.1512 -34.1638 85.2144 26.4005 147.3879 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 270.24169999999987 AuxInfo=1/0/N:20,18,19,5,6,7,8,16,17,13,15,11,12,14,9,10,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(12,13)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:41SOO1NCCCCC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s2s6;s1s4;;s10;s10;s9;s3s10s13;;s11s15;s12s15;s11;s12;s15;s5;s5;s6;s6;s7;s7;s8;s8;s13;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.036938 0.000000 2.176787 6.283707 0.000000 2.761328 2.877635 4.079277 0.000000 3.171438 2.445286 4.965052 1.492619 0.000000 4.140442 2.445695 5.042533 1.495936 2.446388 0.000000 4.041187 1.441851 5.588344 2.497897 1.537407 2.872475 0.000000 4.830580 1.443004 5.659812 2.501606 2.874228 1.536787 2.409058 0.000000 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9.139423 7.950172 6.230930 6.585084 4.043861 5.894047 2.350897 6.242214 6.796065 6.292561 0.000000 4.538481 6.883677 3.491780 4.554489 6.013023 4.570181 6.868568 5.665841 3.745187 2.805317 4.187579 2.191845 2.932409 2.756028 4.593380 4.888136 3.375970 5.263890 1.103339 5.894986 6.320033 6.472601 5.147516 3.658870 7.922233 6.777032 5.512046 6.089977 3.114335 5.967451 3.643123 5.320680 6.239044 5.402940 1.787591 0.000000 5.304475 6.041482 4.446641 4.368221 5.839589 3.859116 6.367490 4.649798 3.929204 3.076296 4.380851 2.190703 2.964189 3.317078 4.414544 4.887695 3.136758 5.578949 1.107519 5.614812 6.402591 6.300489 4.493136 2.790301 7.453812 6.291559 4.475248 4.832489 2.490041 5.965952 3.246752 5.965726 6.447956 5.562310 1.780406 1.776536 0.000000 9.495481 10.402526 7.231562 9.243425 10.588777 8.872039 10.702398 9.026318 8.436641 4.897860 4.635030 4.110580 7.056399 6.392600 2.181789 3.439696 2.709131 5.956911 5.082104 1.104252 10.959829 11.329440 9.718994 7.940732 11.775907 10.172215 8.322955 9.081230 6.582912 3.768707 2.490937 6.600540 5.963274 6.627622 4.841616 6.010713 5.513655 0.000000 9.509236 10.566814 7.077662 9.486506 10.713956 9.298897 10.711172 9.308395 8.575469 4.895889 4.129497 4.614314 7.192883 6.382932 2.180488 2.737092 3.414277 5.126800 5.920056 1.104547 10.962910 11.577081 10.260606 8.497263 11.739469 10.021742 8.449584 9.492660 6.806574 2.542680 3.732106 5.838137 4.833376 5.856697 5.962302 6.742570 6.361995 1.788339 0.000000 9.436169 11.188255 6.909738 9.701634 11.028480 9.589337 11.268294 9.876192 8.690807 4.874778 4.332718 4.381468 7.333370 6.354914 2.177237 3.053643 3.110673 5.474102 5.540313 1.107645 11.233728 11.825828 10.480586 8.695073 12.333327 10.666369 9.129726 10.103665 7.109297 3.137578 3.231169 5.905778 5.374031 6.365915 5.368713 6.245438 6.232119 1.781488 1.780139 0.000000 1.403513 5.097842 4.085322 2.593481 2.676322 3.977853 4.118365 5.054138 2.382608 5.829795 6.806236 6.499404 3.667971 4.343716 8.669065 8.158342 7.912308 6.692801 6.047156 10.182350 2.144057 2.980377 4.208940 4.395844 4.659893 4.332665 5.265969 6.022495 4.515122 8.957990 8.554550 6.432062 7.732539 6.097498 6.969302 5.253567 5.891917 10.567329 10.701097 10.632062 0.000000 0.5256599 0.1553471 0.1400466 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= 244 245 245 245 245 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 13861 NPrTT= 69117 LenC2= 12009 LenP2D= 37405. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 4.94D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 245 245 246 246 246 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1223.92919178727 -1223.80394795939 0.125243827880 -1224.02638446712 -0.222436507728 -1223.75565027900 0.270734188126 -1224.29074451253 -0.535094233531 -1224.30314128492 -0.012396772393 -1224.31296729140 -0.009826006484 -1224.31361851048 -0.000651219073 -1224.31378990400 -0.000171393518 -1224.31380475342 -0.000014849426 -1224.31392983446 -0.000125081041 -1224.31392814825 0.000001686210 -1224.31393070893 -0.000002560672 -1224.31393067674 0.000000032188 -1224.31393085161 -0.000000174877 -1224.31393086017 -0.000000008558 -1224.31393086048 -0.000000000304 -1224.31393086053 -0.000000000052 -1224.31393086055 -0.000000000017 -1224.31393086 19 1.220320124106e+03 -6.270703297375e+03 2.126167641575e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326632. IVT= 209132 IEndB= 209132 NGot= 939524096 MDV= 447103965 LenX= 447103965 LenY= 447041024 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.54310856e-01 -8.68498949e-01 -8.56268789e-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 40 41 16 8 8 7 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 1 1 0.006124499 0.033256116 0.026249890 0.016456664 -0.012333419 -0.003706081 -0.029406173 0.041747425 0.042882122 0.001721206 -0.012809976 0.009550404 0.011205750 0.012746395 -0.004979341 -0.005464243 0.004191228 -0.012702264 0.007954867 0.003021888 0.002515040 0.000746865 -0.007048247 -0.005808801 0.023361183 0.009426120 -0.008808787 -0.003859415 -0.003127223 -0.000504595 -0.000337388 -0.001661792 0.005567840 0.000048400 0.001087211 -0.005806242 -0.025513525 -0.010763401 -0.002205318 -0.003762898 -0.052875166 -0.041589750 -0.006781325 -0.005457930 -0.002285911 0.000961520 0.002548690 -0.002475200 0.001538615 -0.000573365 0.003268831 0.007361137 0.002419922 0.012664267 0.005584943 0.009714509 -0.008168545 -0.010832177 -0.004409493 -0.001088181 0.001685951 -0.010365041 -0.006332291 -0.002918279 -0.003415303 0.004318143 -0.001584869 -0.001885136 0.005640794 0.005064308 0.002192375 0.002922051 -0.002818612 0.006790309 0.003375196 -0.003565818 0.004007854 0.004340575 -0.006353766 0.000160426 0.000251782 -0.007833026 0.001031068 -0.002298570 -0.000141519 -0.004440880 -0.003329359 -0.002226317 -0.004372459 0.004661508 -0.003406257 0.001120273 -0.005850556 0.001075833 0.000231017 0.000133736 -0.003831819 -0.003313806 0.001113708 0.005046530 -0.002246647 -0.000323784 -0.004251505 -0.001206869 -0.002694723 0.001346485 0.002882130 0.000571521 0.003295293 0.000272808 -0.000946786 -0.000620656 0.000454810 -0.004478414 0.000182095 -0.003368572 0.002942881 -0.004557598 0.001812569 0.001382718 0.029305040 0.004559583 -0.007969506 0.052875166 0.011463138 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1224.35207925676 -1224.35228679400 -0.000207537241 -1224.35228102277 0.000005771233 -1224.35228766505 -0.000006642282 -1224.35224280312 0.000044861926 -1224.35224265802 0.000000145104 -1224.35224291148 -0.000000253458 -1224.35224328552 -0.000000374042 -1224.35224340730 -0.000000121778 -1224.35224340841 -0.000000001113 -1224.35224340860 -0.000000000194 -1224.35224340866 -0.000000000061 -1224.35224340861 0.000000000051 -1224.35224341 13 1.219109335890e+03 -6.195288132107e+03 2.089253690630e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326632. IVT= 209132 IEndB= 209132 NGot= 939524096 MDV= 447103965 LenX= 447103965 LenY= 447041024 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.103082 -18.780200 -18.728385 -14.052047 -9.989711 -9.965695 -9.961903 -9.961634 -9.957096 -9.955318 -9.911292 -9.908114 -9.908046 -9.898771 -9.898263 -9.890515 -9.888832 -9.888262 -9.887771 -9.873427 -7.704013 -5.726975 -5.722115 -5.713305 -0.955249 -0.918144 -0.891608 -0.775603 -0.743480 -0.728871 -0.707412 -0.699383 -0.673258 -0.657249 -0.625689 -0.622649 -0.611409 -0.602913 -0.576643 -0.535049 -0.511277 -0.506351 -0.486070 -0.468753 -0.446352 -0.444752 -0.442529 -0.426786 -0.425414 -0.415759 -0.390003 -0.387257 -0.382127 -0.376785 -0.370826 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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 40 H 1S 2S 41 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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|40 H 1S|2S|41 H 1S|2S 0.74113 1.22721 0.97934 1.00621 1.10194 0.89955 1.79631 1.79502 1.80220 0.21094 0.21172 0.21032 0.67720 0.65199 0.74789 0.58213 0.53432 0.72495 1.13243 0.85934 0.95112 0.90071 1.05935 1.25286 1.08677 0.28696 0.43047 0.27955 1.13255 0.85913 0.97298 0.89158 1.31204 1.02153 1.02442 0.44392 0.29185 0.30008 1.15916 0.83113 0.81323 0.71333 0.94172 1.14245 0.98963 0.04711 0.34790 0.12934 1.17432 0.81419 0.73556 0.62098 0.79077 0.90664 0.93945 0.08698 0.10817 0.19808 1.17431 0.81418 0.73541 0.63368 0.97256 0.85459 0.81463 0.23530 0.07201 0.11695 1.17441 0.81417 0.74599 0.60237 0.97067 0.83434 0.78053 0.20863 0.07306 0.08982 1.17441 0.81419 0.74647 0.59891 0.74893 0.90339 0.93512 0.08601 0.10228 0.18703 1.17451 0.81403 0.75234 0.56762 0.89446 0.82273 0.80001 0.09836 0.06877 0.12243 1.17432 0.81378 0.74564 0.49436 0.87605 0.82605 0.90747 0.01495 0.14056 -0.06288 1.17443 0.81384 0.75705 0.41601 0.87043 0.79461 0.89779 -0.04739 0.10289 -0.11896 1.17442 0.81386 0.75521 0.41169 0.87879 0.79582 0.89418 -0.01109 0.12254 -0.15982 1.17426 0.81405 0.74246 0.48141 0.88556 0.88544 0.88716 -0.00361 0.15800 0.21636 1.17455 0.81371 0.77901 0.42654 0.92295 0.77832 0.78782 0.08912 0.10078 0.09687 1.17443 0.81400 0.75943 0.38041 0.86245 0.79067 0.91675 -0.03796 0.08899 -0.23527 1.17437 0.81395 0.74763 0.57345 0.88119 0.82591 0.91506 0.20184 0.26709 0.21285 1.17437 0.81396 0.74707 0.57176 0.88322 0.81953 0.91918 0.18634 0.25054 0.24588 1.17418 0.81428 0.72229 0.73624 0.92514 0.94096 0.86864 0.22405 0.24558 0.17380 1.17420 0.81426 0.72260 0.73980 0.92141 0.91455 0.89289 0.22572 0.21758 0.20331 1.17420 0.81431 0.72349 0.73012 0.88759 0.91264 0.93075 0.17512 0.22001 0.24890 0.50995 0.26347 0.51204 0.25209 0.51117 0.24153 0.51168 0.25057 0.51427 0.25690 0.51145 0.28409 0.51245 0.27738 0.51436 0.25864 0.51381 0.24168 0.51693 0.24615 0.51703 0.24830 0.50473 0.22507 0.51336 0.27222 0.50829 0.26757 0.51194 0.25825 0.50849 0.24370 0.51031 0.27359 0.51075 0.26712 0.51006 0.26571 0.50678 0.25717 0.49400 0.43010 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 S O O N 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 H H 0.099610 -0.239546 -0.250081 -0.115012 -0.375141 -0.423608 -0.293987 -0.296739 -0.115257 0.069692 0.339286 0.324397 -0.241085 0.030320 0.486099 -0.613341 -0.611849 -0.825155 -0.826326 -0.817135 0.226582 0.235871 0.247295 0.237752 0.228827 0.204464 0.210179 0.227005 0.244515 0.236920 0.234664 0.270206 0.214422 0.224144 0.229805 0.247804 0.216091 0.222126 0.224234 0.236051 0.075901 0.00000 1.01459591e+00 -7.44802170e-01 -1.11738042e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5788 -1.8931 -2.8401 4.2779 -110.9252 -135.0475 -124.0112 13.9936 4.2002 -6.9471 12.4028 -11.7195 -0.6832 13.9936 4.2002 -6.9471 -68.4787 -46.6486 -54.8680 -22.5150 21.6274 16.3902 -26.2827 -32.7162 -18.9124 1.1826 -7520.4343 -1484.5333 -1475.1078 -4.7857 418.8600 -357.9947 -195.8829 155.0790 -198.3319 -1582.5993 -1500.2002 -505.0701 -125.8763 84.5745 -138.9880 0 -1224.3522434 3.829E-9 2.166E-5 9.2211533,-8.7131939,-0.5079594,10.4039303,3.1227318,-5.1650182 C01 [X(C16H21N1O2S1)] 1.0145959 -0.7448022 -1.1173804 @ 0.000017388 0.000002086 0.000004486 -0.000003923 -0.000040490 0.000011090 -0.000002143 -0.000005174 -0.000041077 0.000042592 -0.000109147 -0.000079927 -0.000045825 -0.000015078 0.000032469 -0.000024281 0.000014782 0.000029157 0.000021786 0.000030843 -0.000016482 0.000000442 0.000025482 -0.000011978 -0.000049408 0.000036988 0.000052094 -0.000015200 0.000001915 -0.000017918 -0.000014829 -0.000010870 0.000014751 0.000002980 0.000035720 -0.000000381 0.000053487 0.000050844 -0.000021382 -0.000003085 0.000017917 0.000044986 -0.000006788 -0.000017499 0.000000544 0.000001685 0.000027242 -0.000007018 0.000010748 -0.000012823 0.000006384 0.000005515 0.000011674 0.000002859 0.000016238 -0.000035891 0.000013112 -0.000006976 0.000013310 -0.000002083 0.000014880 0.000013731 -0.000015291 0.000013641 0.000002977 0.000009423 -0.000002835 -0.000001025 -0.000013968 -0.000012780 -0.000007281 0.000008637 0.000002143 0.000001486 0.000010715 -0.000002931 0.000009889 0.000002377 -0.000004512 -0.000001061 0.000001949 -0.000006993 -0.000007270 -0.000000625 0.000007972 -0.000022836 -0.000012487 -0.000005612 0.000000061 0.000013320 -0.000001479 -0.000004149 -0.000002218 0.000006994 -0.000001352 -0.000004367 -0.000013358 -0.000002216 0.000003718 0.000005590 0.000004660 0.000007037 -0.000001966 -0.000012085 -0.000014038 0.000003460 0.000012105 0.000006070 0.000011461 -0.000000454 -0.000026417 -0.000001831 0.000012881 -0.000002913 0.000004188 -0.000012634 0.000005007 -0.000009040 -0.000004919 0.000019050 -0.000007392 -0.000002342 -0.000008667 270.24169999999987 AuxInfo=1/0/N:20,18,19,5,6,7,8,16,17,13,15,11,12,14,9,10,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(12,13)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:41SOO1NCCCCC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s2s6;s1s4;;s10;s10;s9;s3s10s13;;s11s15;s12s15;s11;s12;s15;s5;s5;s6;s6;s7;s7;s8;s8;s13;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000288193 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C16H21NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.24169999999987 0 1 AuxInfo=1/0/N:20,18,19,5,6,7,8,16,17,13,15,11,12,14,9,10,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(12,13)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:41SOO1NCCCCC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s2s6;s1s4;;s10;s10;s9;s3s10s13;;s11s15;s12s15;s11;s12;s15;s5;s5;s6;s6;s7;s7;s8;s8;s13;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31202.inp" -scrdir="/scratch/" chk=000288193-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000288193 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 32 16 16 14 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 1 1 31.9720718 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 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 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 (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| 0.000317 0.000076 0.078209 0.027024 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.373428e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1662.5728479442 250 576 250 78 78 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 41 41 41 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 0 270.24169999999987 AuxInfo=1/0/N:20,18,19,5,6,7,8,16,17,13,15,11,12,14,9,10,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(12,13)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:41SOO1NCCCCC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s2s6;s1s4;;s10;s10;s9;s3s10s13;;s11s15;s12s15;s11;s12;s15;s5;s5;s6;s6;s7;s7;s8;s8;s13;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.428230 0.000000 2.720450 6.759297 0.000000 2.777460 2.902474 4.326648 0.000000 3.274443 2.497552 5.314152 1.487832 0.000000 4.156418 2.469651 5.231641 1.484880 2.453080 0.000000 4.462984 1.472238 6.078572 2.482763 1.547808 2.865354 0.000000 5.136288 1.474378 6.001517 2.496443 2.903631 1.543139 2.418317 0.000000 1.844979 4.053041 2.933289 1.394058 2.539599 2.512132 3.463445 3.447786 0.000000 4.648796 6.895232 2.427705 4.993066 6.262383 5.249471 6.687183 5.757424 3.858379 0.000000 5.519067 7.716218 3.044819 6.060870 7.186511 6.383158 7.434070 6.663713 4.899673 1.430622 0.000000 5.487480 7.262335 3.555428 5.432800 6.840082 5.361787 7.301455 5.955373 4.497388 1.427761 2.475079 0.000000 2.796181 4.645719 2.401182 2.454621 3.738751 2.963020 4.324709 3.684853 1.391091 2.544519 3.647561 3.184960 0.000000 3.137242 6.045868 1.285903 3.808854 5.000641 4.405593 5.614043 5.094084 2.521798 1.513967 2.535855 2.562190 1.457064 0.000000 7.505082 9.028923 5.120939 7.584359 8.887199 7.486956 9.092031 7.741886 6.611200 2.858790 2.475654 2.475363 5.233050 4.372382 0.000000 6.895904 8.718755 4.394616 7.254228 8.431157 7.384463 8.589784 7.571489 6.172686 2.451037 1.414241 2.829439 4.847300 3.830611 1.416204 0.000000 6.872967 8.344126 4.753305 6.758877 8.154318 6.553117 8.491430 6.985748 5.871965 2.451633 2.830460 1.416862 4.524443 3.850060 1.414083 2.426230 0.000000 5.341109 7.838975 2.989670 6.255248 7.139579 6.839800 7.316181 7.018995 5.045968 2.576944 1.520072 3.880469 4.052165 2.959987 3.853148 2.533328 4.350029 0.000000 5.294799 6.909924 4.009242 4.939706 6.422351 4.701509 7.065103 5.569690 4.223139 2.587446 3.890437 1.523665 3.167124 3.027851 3.848186 4.351975 2.527406 5.163836 0.000000 9.022437 10.319467 6.604502 9.033518 10.339558 8.832434 10.473499 9.003138 8.107407 4.377549 3.865215 3.866969 6.723100 5.890926 1.518910 2.554047 2.553895 5.083454 5.077082 0.000000 2.759252 3.437650 5.047161 2.136805 1.102159 3.410721 2.176162 3.884325 2.663206 6.380938 7.203394 7.132534 3.956343 4.998368 9.121407 8.528356 8.478332 6.959343 6.834600 10.608120 0.000000 3.921723 2.779896 6.151706 2.125013 1.107090 2.736423 2.183332 3.328031 3.327628 7.100894 8.121842 7.542195 4.556592 5.844146 9.704702 9.345138 8.866342 8.158941 6.933073 11.146144 1.797967 0.000000 4.700463 2.700290 6.088192 2.100201 2.681862 1.107986 3.229288 2.164330 3.301900 6.215175 7.411827 6.214720 3.931823 5.340168 8.423057 8.400138 7.399643 7.895962 5.356673 9.744088 3.702156 2.492435 0.000000 4.344709 3.439191 4.916172 2.129274 3.409342 1.101663 3.878534 2.205464 2.627142 4.575149 5.802220 4.465323 2.616812 3.943345 6.647447 6.697723 5.616723 6.476643 3.687717 7.958452 4.246481 3.726261 1.789314 0.000000 5.174701 2.059973 6.991197 3.441920 2.194913 3.842737 1.102505 3.341051 4.432603 7.740396 8.436922 8.394147 5.379893 6.627048 10.157369 9.608391 9.585473 8.212886 8.153285 11.534745 2.560240 2.490293 4.002749 4.900709 0.000000 4.343587 2.126322 5.589021 2.779052 2.187740 3.292402 1.111501 2.699485 3.352172 6.150248 6.724205 6.912942 3.997480 5.142591 8.498044 7.875606 8.048286 6.474765 6.908683 9.866459 2.481507 3.099799 3.939030 4.130431 1.808442 0.000000 5.062929 2.127468 5.509247 2.798391 3.326949 2.196701 2.702813 1.110974 3.343042 5.089476 5.833376 5.418919 3.274368 4.554525 6.980873 6.711123 6.379224 6.129857 5.312136 8.230430 4.113614 4.021564 3.096379 2.558399 3.685121 2.506445 0.000000 6.143431 2.062605 6.876552 3.455436 3.880909 2.197995 3.340919 1.102323 4.409772 6.343777 7.262168 6.333314 4.496672 5.869050 8.034061 8.023106 7.228879 7.761739 5.858233 9.186112 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4.289729 3.032369 4.457594 3.213853 4.851341 1.103702 5.425868 5.690767 6.964825 8.265333 8.193225 6.853177 8.502399 6.849039 6.748857 8.363766 4.832918 3.400066 5.924598 0.000000 6.386397 8.602820 4.074928 7.239113 8.064542 7.769529 8.106772 7.807672 6.080477 3.480896 2.172113 4.644656 5.077523 4.043331 4.032411 2.617598 4.835962 1.103675 6.036026 5.010148 7.879144 9.110641 8.847519 7.413992 8.965437 7.193823 6.847170 8.505200 5.277460 2.329956 5.912133 1.795365 0.000000 4.811216 6.941754 2.917813 5.547244 6.293057 6.188013 6.356312 6.245882 4.431561 2.850460 2.187617 4.220535 3.585582 2.815518 4.559827 3.327790 4.888193 1.105604 5.342096 5.847856 6.099280 7.351004 7.258416 5.975648 7.211664 5.462635 5.334300 7.048493 3.891555 3.568121 5.970312 1.766401 1.790490 0.000000 6.276888 7.804129 4.962575 5.907493 7.395309 5.548007 8.056084 6.426646 5.267286 3.463945 4.624479 2.171324 4.264677 4.069884 4.025592 4.819966 2.622537 5.997924 1.104030 5.008151 7.845059 7.824236 6.085622 4.482906 9.139423 7.950172 6.230929 6.585084 4.043861 5.894047 2.350897 6.242214 6.796065 6.292561 0.000000 4.538480 6.883676 3.491780 4.554489 6.013023 4.570181 6.868568 5.665841 3.745187 2.805317 4.187579 2.191845 2.932408 2.756028 4.593381 4.888135 3.375970 5.263890 1.103340 5.894987 6.320032 6.472600 5.147516 3.658870 7.922233 6.777031 5.512046 6.089977 3.114335 5.967451 3.643123 5.320680 6.239044 5.402940 1.787591 0.000000 5.304475 6.041481 4.446641 4.368221 5.839589 3.859117 6.367491 4.649799 3.929205 3.076296 4.380852 2.190703 2.964189 3.317078 4.414544 4.887695 3.136758 5.578949 1.107519 5.614813 6.402591 6.300488 4.493136 2.790301 7.453812 6.291559 4.475248 4.832490 2.490042 5.965953 3.246753 5.965726 6.447956 5.562310 1.780405 1.776536 0.000000 9.495480 10.402526 7.231562 9.243425 10.588777 8.872039 10.702398 9.026318 8.436640 4.897859 4.635029 4.110579 7.056399 6.392599 2.181789 3.439696 2.709131 5.956911 5.082103 1.104251 10.959829 11.329439 9.718994 7.940732 11.775908 10.172215 8.322954 9.081230 6.582912 3.768707 2.490937 6.600539 5.963273 6.627621 4.841616 6.010713 5.513655 0.000000 9.509236 10.566814 7.077662 9.486506 10.713956 9.298897 10.711172 9.308395 8.575469 4.895889 4.129497 4.614314 7.192884 6.382932 2.180488 2.737092 3.414276 5.126801 5.920055 1.104547 10.962910 11.577080 10.260606 8.497262 11.739470 10.021741 8.449584 9.492660 6.806574 2.542680 3.732106 5.838137 4.833376 5.856697 5.962301 6.742570 6.361995 1.788339 0.000000 9.436169 11.188255 6.909738 9.701633 11.028480 9.589337 11.268294 9.876192 8.690806 4.874778 4.332717 4.381468 7.333370 6.354913 2.177237 3.053643 3.110672 5.474102 5.540312 1.107645 11.233728 11.825827 10.480586 8.695073 12.333327 10.666369 9.129726 10.103664 7.109296 3.137578 3.231168 5.905777 5.374030 6.365915 5.368713 6.245438 6.232118 1.781488 1.780139 0.000000 1.403513 5.097841 4.085322 2.593481 2.676321 3.977852 4.118364 5.054138 2.382608 5.829795 6.806236 6.499404 3.667971 4.343716 8.669065 8.158341 7.912308 6.692801 6.047156 10.182350 2.144057 2.980376 4.208940 4.395844 4.659893 4.332664 5.265969 6.022494 4.515122 8.957989 8.554551 6.432062 7.732539 6.097498 6.969301 5.253566 5.891917 10.567328 10.701097 10.632062 0.000000 C16H21NO2S 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 0 270.24169999999987 AuxInfo=1/0/N:20,18,19,5,6,7,8,16,17,13,15,11,12,14,9,10,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(12,13)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:41SOO1NCCCCC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s2s6;s1s4;;s10;s10;s9;s3s10s13;;s11s15;s12s15;s11;s12;s15;s5;s5;s6;s6;s7;s7;s8;s8;s13;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5256598 0.1553471 0.1400466 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= 13861 NPrTT= 69117 LenC2= 12009 LenP2D= 37405. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 4.94D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 245 245 245 246 246 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1223.96240312500 -1223.41571072932 0.546692395678 -1223.90426369462 -0.488552965301 -1223.77229815315 0.131965541469 -1224.33533797302 -0.563039819865 -1224.33255957023 0.002778402787 -1224.35029479591 -0.017735225679 -1224.35140534377 -0.001110547863 -1224.35230069914 -0.000895355366 -1224.35233839801 -0.000037698869 -1224.35234359738 -0.000005199368 -1224.35236567856 -0.000022081179 -1224.35236532003 0.000000358530 -1224.35236607231 -0.000000752284 -1224.35236627223 -0.000000199925 -1224.35236643455 -0.000000162313 -1224.35236644113 -0.000000006581 -1224.35236644139 -0.000000000264 -1224.35236644138 0.000000000012 -1224.35236644148 -0.000000000097 -1224.35236644 20 1.219108769192e+03 -6.195287329442e+03 2.089253345865e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=500327048. IVT= 209548 IEndB= 209548 NGot= 939524096 MDV= 447103549 LenX= 447103549 LenY= 447040608 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523432 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=500129590. 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.34D-14 1.00D-09 XBig12= 7.00D+02 1.82D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 2.07D+02 2.32D+00. 123 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 5.11D-01 7.04D-02. 123 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 2.33D-04 1.35D-03. 78 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 2.55D-08 9.75D-06. 7 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 1.99D-12 8.40D-08. 2 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 1.12D-15 2.42D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 579 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 313.268 18.240 195.856 -16.285 13.992 157.040 535.202 17.154 391.654 -46.819 37.879 275.025 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3700.500S 2018-04-14T19:55:09.000+02:00 -88.10309 -18.78022 -18.72838 -14.05206 -9.98972 -9.96569 -9.96190 -9.96165 -9.95711 -9.95533 -9.91130 -9.90812 -9.90804 -9.89878 -9.89827 -9.89051 -9.88883 -9.88826 -9.88777 -9.87342 -7.70402 -5.72699 -5.72213 -5.71332 -0.95526 -0.91814 -0.89161 -0.77561 -0.74349 -0.72887 -0.70741 -0.69938 -0.67326 -0.65725 -0.62569 -0.62265 -0.61141 -0.60291 -0.57664 -0.53505 -0.51128 -0.50636 -0.48608 -0.46875 -0.44635 -0.44476 -0.44254 -0.42679 -0.42542 -0.41576 -0.39000 -0.38726 -0.38212 -0.37678 -0.37083 -0.36352 -0.36100 -0.35329 -0.34965 -0.34754 -0.34652 -0.34328 -0.34197 -0.33178 -0.32486 -0.31584 -0.31064 -0.29372 -0.29091 -0.28480 -0.28363 -0.27471 -0.23684 -0.21424 -0.20506 -0.20266 -0.18673 -0.18032 -0.07991 -0.02734 -0.02401 -0.00564 0.01581 0.03064 0.03259 0.06554 0.07520 0.08330 0.09489 0.09894 0.10002 0.10459 0.10584 0.11374 0.11854 0.12312 0.13228 0.13334 0.14654 0.14764 0.15073 0.15636 0.15916 0.16303 0.16842 0.16997 0.17472 0.17761 0.18362 0.18748 0.18994 0.19729 0.19923 0.20805 0.22514 0.23137 0.23924 0.24516 0.24811 0.25391 0.26263 0.26556 0.27295 0.27709 0.28265 0.28458 0.28579 0.29404 0.30011 0.30908 0.31121 0.32443 0.32767 0.33433 0.34523 0.34978 0.35124 0.35715 0.36444 0.37039 0.38010 0.38974 0.39896 0.40095 0.40552 0.41444 0.42075 0.42685 0.43314 0.43722 0.44154 0.44920 0.45635 0.46144 0.47434 0.47666 0.48216 0.49064 0.49876 0.51191 0.51889 0.54304 0.55044 0.56787 0.57447 0.58304 0.59942 0.60803 0.61922 0.64114 0.65754 0.66437 0.68669 0.69260 0.72183 0.74444 0.76372 0.77747 0.78363 0.80485 0.82848 0.84479 0.86283 0.87341 0.87854 0.88307 0.89497 0.90954 0.91870 0.93047 0.93418 0.95150 0.97011 0.99139 0.99579 1.00569 1.01832 1.02443 1.05095 1.05381 1.07427 1.09006 1.09473 1.09983 1.10636 1.11508 1.12483 1.13367 1.13795 1.14413 1.15206 1.17929 1.19986 1.21288 1.21369 1.25864 1.28144 1.28681 1.32800 1.34374 1.38886 1.42592 1.45860 1.48715 1.68251 1.72671 5.10289 5.14001 5.22297 7.42873 22.31013 22.43910 22.46764 22.52450 22.55037 22.57569 22.60726 22.61316 22.62585 22.64662 22.65314 22.66101 22.71693 22.72205 22.73684 22.82975 31.50922 41.50147 41.58414 191.67801 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 S O O N 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 H H 0.099650 -0.239522 -0.250097 -0.115215 -0.375163 -0.423409 -0.293980 -0.296758 -0.115317 0.069171 0.339570 0.324465 -0.241141 0.030407 0.486117 -0.613388 -0.611731 -0.825150 -0.826258 -0.817105 0.226617 0.235896 0.247287 0.237722 0.228821 0.204470 0.210180 0.226992 0.244513 0.236896 0.234650 0.270214 0.214423 0.224138 0.229801 0.247816 0.216088 0.222118 0.224235 0.236049 0.075927 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 O N C C C C C C C C C C C C C C C C 0.175578 -0.239522 -0.250097 -0.115215 0.087350 0.061600 0.139311 0.140414 -0.115317 0.069171 0.339570 0.324465 0.003372 0.030407 0.486117 -0.376492 -0.377081 -0.116376 -0.132553 -0.134703 0.00000 9.85300579e-01 -1.36357462e+00 -5.15034267e-02 3.13268258e+02 1.82400635e+01 1.95856002e+02 -1.62846170e+01 1.39918361e+01 1.57039599e+02 -31.9535 -0.0013 -0.0008 -0.0006 5.8522 7.1011 13.0422 22.5080 36.0715 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -31.6337 22.3786 34.9961 45.6383 51.7316 79.4341 89.0202 108.2121 130.9819 154.9566 165.2059 170.8359 183.0554 216.1540 220.2987 253.7666 267.6741 271.3269 284.7425 320.4241 332.4780 365.4648 407.0481 428.7709 446.2495 450.0531 470.3792 489.5933 521.1306 523.9268 543.4075 562.0030 568.7383 589.6318 599.2949 645.0349 705.3230 765.1151 772.2823 795.9422 815.8010 832.7415 860.0458 865.5985 894.6058 897.0212 935.9922 941.8789 954.5676 1000.7868 1016.0812 1017.5967 1019.8515 1036.9618 1039.5369 1044.8735 1045.4942 1049.1948 1059.0785 1064.7500 1098.3645 1147.6141 1164.8236 1190.5792 1193.7926 1236.9038 1245.5692 1253.8631 1268.5210 1307.9793 1317.0182 1324.6204 1338.3141 1346.9277 1358.9017 1364.1393 1394.1246 1394.6754 1398.1138 1400.6933 1411.7862 1440.8159 1446.3619 1447.2923 1456.5203 1457.9262 1460.9529 1469.8639 1471.6931 1472.1271 1477.2803 1485.9428 1492.5809 1570.1401 1581.8439 1617.0422 2299.0724 2956.5676 2959.9951 2971.9554 2973.0971 2986.2219 2991.9197 2997.6564 3053.2888 3054.1618 3070.6316 3082.2391 3082.9359 3085.6308 3086.7067 3088.4822 3089.2852 3089.8617 3109.7993 3114.1430 3147.4801 1.0121 4.0702 4.6357 4.4464 4.0988 3.9226 3.5789 1.1947 1.0756 4.8519 4.8534 3.5952 3.4881 3.3757 3.0886 3.3756 3.2330 3.1383 3.8633 3.5767 3.3981 3.1557 4.0371 1.9226 3.4309 1.6290 3.1056 2.9271 3.0565 5.1060 4.3118 4.1610 3.4304 2.0669 3.9353 4.3458 3.4773 3.4619 3.8251 4.1030 1.7863 1.6770 2.3423 1.4112 1.3124 2.6124 2.4001 1.3886 3.3656 2.4761 1.6753 2.2085 1.6772 1.9004 1.5804 1.5411 2.0431 1.8571 3.0735 3.3525 2.2711 3.9651 2.0056 1.0784 1.5436 1.6234 1.3691 1.4527 1.2031 3.2540 2.8939 1.2502 1.2183 1.3108 6.9204 1.3356 2.0890 1.2979 1.3091 1.2495 2.3239 1.8063 1.0899 1.0876 1.1283 1.1930 1.1114 1.1237 1.0895 1.0753 1.1784 2.4698 1.8666 6.3558 6.9139 5.8984 1.0372 1.0673 1.0674 1.0404 1.0385 1.0369 1.0651 1.0634 1.0926 1.0951 1.0966 1.0998 1.0957 1.0982 1.0981 1.0998 1.1000 1.1009 1.0909 1.0918 1.0891 0.0006 0.0012 0.0033 0.0055 0.0065 0.0146 0.0167 0.0082 0.0109 0.0686 0.0780 0.0618 0.0689 0.0929 0.0883 0.1281 0.1365 0.1361 0.1845 0.2164 0.2213 0.2483 0.3941 0.2083 0.4025 0.1944 0.4048 0.4134 0.4891 0.8258 0.7502 0.7743 0.6538 0.4234 0.8327 1.0653 1.0192 1.1940 1.3441 1.5315 0.7004 0.6852 1.0208 0.6230 0.6189 1.2385 1.2389 0.7258 1.8069 1.4611 1.0191 1.3474 1.0278 1.2040 1.0063 0.9913 1.3158 1.2045 2.0312 2.2393 1.6143 3.0768 1.6033 0.9006 1.2961 1.4633 1.2515 1.3456 1.1407 3.2800 2.9574 1.2925 1.2856 1.4012 7.5294 1.4643 2.3921 1.4874 1.5077 1.4444 2.7291 2.2094 1.3433 1.3423 1.4103 1.4941 1.3976 1.4304 1.3903 1.3729 1.5152 3.2131 2.4501 9.2320 10.1929 9.0871 3.2303 5.4969 5.5101 5.4144 5.4082 5.4478 5.6177 5.6302 6.0013 6.0186 6.0919 6.1559 6.1357 6.1603 6.1644 6.1809 6.1855 6.1928 6.2156 6.2383 6.3567 0.4438 0.2715 0.2200 2.7180 0.9104 1.6634 5.8998 1.6437 0.5069 2.4018 2.6607 2.1452 1.8835 2.9694 0.7867 4.6037 3.5267 1.3507 22.8335 0.9774 4.7055 7.5087 3.9665 4.6496 9.5341 12.6800 3.6429 0.2444 4.6324 0.0486 16.3566 4.3996 4.9091 9.1270 9.9378 10.2812 13.3729 11.1959 11.8407 8.9871 25.0063 0.3332 64.0186 12.5150 0.0709 29.9325 2.0460 72.4850 4.2560 22.3186 8.7693 27.4302 6.8734 2.5442 3.1086 0.5141 20.3982 27.6972 45.8564 16.9543 12.6180 16.4914 61.7504 9.0166 40.7227 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