Gaussian 09 GINC-KIMIK2021 CBGUSER 000193953 EM64L-G09RevD.01 21-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 381.70629999999977 0 1 AuxInfo=1/0/N:18,23,25,22,15,16,21,24,26,20,12,14,17,13,11,19,1,10,9,8,7,4,3,5,6,2/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,16.3,22.1,23.1,25.1/rA:42ClSO1O1OO1ONNNCCC3C3CC3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2s8;s9s11;s3s8s12;s8;s2;s14s15;s4s9;s16;s5s6s14;s10s17;s20;s21;s21;s1s22;s23;s7s24s25;s11;s12;s9;s15;s15;s18;s18;s18;s20;s10;s10;s22;s23;s5;s25;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21374.inp" -scrdir="/scratch/" chk=000193953.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 000193953 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 35 32 16 16 16 16 16 14 14 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 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 3 4 5 5 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 14 14 15 15 15 16 17 18 18 18 20 20 21 21 22 22 23 23 24 25 25 24 11 15 13 17 19 40 19 26 42 11 13 14 12 17 29 20 36 37 12 27 13 28 16 19 16 30 31 18 20 32 33 34 21 35 22 23 24 38 25 39 26 26 41 1.7145 1.8128 1.8182 1.1863 1.2183 1.377 0.9967 1.2039 1.3626 0.9959 1.4902 1.4492 1.4174 1.4479 1.3969 1.0249 1.4909 1.0174 1.017 1.562 1.1073 1.5749 1.1234 1.3544 1.4978 1.4918 1.1135 1.112 1.4941 1.5486 1.1014 1.1046 1.0973 1.5119 1.1283 1.401 1.4083 1.3947 1.0937 1.3904 1.0927 1.407 1.4076 1.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 11 19 26 11 11 13 12 12 17 20 20 36 2 2 2 8 8 12 9 9 9 11 11 13 3 3 8 8 8 16 2 2 2 16 16 30 14 14 15 4 4 9 16 16 16 32 32 33 5 5 6 10 10 10 17 17 21 20 20 22 21 21 24 21 21 25 1 1 22 23 23 26 7 7 24 2 5 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 15 40 42 13 14 14 17 29 29 36 37 37 8 12 27 12 27 27 11 13 28 13 28 28 8 12 12 16 19 19 16 30 31 30 31 31 15 18 18 9 20 20 32 33 34 33 34 34 6 14 14 17 21 35 21 35 35 22 23 23 24 38 38 25 39 39 22 26 26 26 41 41 24 25 25 99.1698 112.4157 113.2595 94.342 123.1136 129.2198 120.1083 118.6645 120.8966 110.978 110.5855 107.6155 110.591 113.3644 112.3584 88.6179 113.3869 116.357 117.8301 113.7161 110.8556 86.8279 112.9844 112.7272 131.908 138.4002 89.5966 124.9238 112.5877 122.4 113.3173 105.5155 109.9373 111.2684 110.1665 106.3206 123.5813 120.6103 115.7573 121.6329 121.1371 117.2165 111.3976 111.3365 113.2494 107.1166 106.9092 106.4747 120.3974 109.7009 129.8812 109.6261 111.8859 111.8957 108.4694 105.2533 109.4473 120.9 119.1258 119.9673 119.5193 120.7102 119.7704 120.8605 119.8771 119.2592 120.1719 119.4951 120.3323 119.0176 121.7779 119.2029 124.0278 115.6783 120.2933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 15 15 15 11 11 11 40 40 42 42 13 13 13 14 14 14 11 11 14 14 11 11 13 13 17 17 17 29 29 29 12 12 29 29 36 36 36 37 37 37 2 2 2 8 8 8 27 27 27 9 9 11 11 28 28 8 8 19 19 8 8 16 16 2 2 30 30 31 31 14 14 14 15 15 15 4 4 4 9 9 9 10 10 17 17 35 35 20 20 23 23 20 20 22 22 21 21 38 38 21 21 39 39 1 1 22 22 23 23 41 41 2 2 2 2 2 2 5 5 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 11 11 11 15 15 15 19 19 26 26 11 11 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 12 12 17 17 17 17 20 20 20 20 20 20 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 19 19 19 19 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 8 12 27 16 30 31 6 14 24 25 2 12 27 2 12 27 3 12 3 12 16 19 16 19 11 13 28 11 13 28 4 20 4 20 17 21 35 17 21 35 9 13 28 9 13 28 9 13 28 3 8 3 8 3 8 15 18 15 18 5 6 5 6 14 18 14 18 14 18 32 33 34 32 33 34 10 21 35 10 21 35 22 23 22 23 22 23 24 38 24 38 25 39 25 39 1 26 1 26 26 41 26 41 7 25 7 25 7 24 7 24 51.5541 149.2684 -76.2546 -47.8969 -169.8752 75.8614 -5.3314 176.1597 -2.5697 177.7126 108.3393 -6.1612 -124.4169 -35.4255 -149.9259 91.8183 -177.0115 6.109 -36.7336 146.3869 4.4483 -172.1895 -126.0177 57.3445 121.4655 -139.1204 -10.8824 -51.9924 47.4217 175.6597 -0.1486 178.5275 173.1611 -8.1628 -155.7786 -35.4002 87.8397 84.8659 -154.7556 -31.5157 9.0018 -106.2281 140.3939 120.8901 5.6602 -107.7179 -123.5685 121.2017 7.8236 58.5782 -124.9202 177.6791 -5.8193 -68.6935 107.8081 1.344 -175.9416 177.667 0.3813 -113.6386 68.0374 69.6263 -108.6977 25.5945 -156.9992 144.3031 -38.2906 -98.0384 79.3679 70.3806 -49.1197 -169.0658 -107.1087 133.391 13.4448 -146.3896 91.1752 -25.8844 34.9273 -87.5079 155.4326 -41.1607 139.7937 79.8899 -99.1556 -165.7741 15.1803 179.7481 -0.3946 -1.2143 178.643 179.9097 0.5757 0.855 -178.4789 -179.3761 0.9358 0.7654 -178.9228 -0.2006 -179.7262 179.1375 -0.3882 0.317 -179.9776 -179.9928 -0.2874 179.6451 -0.084 -0.8168 179.4541 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 252 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 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19306 NPrTT= 97612 LenC2= 15402 LenP2D= 46541. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 4.98D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00275 0.00372 0.00457 0.00575 0.00612 0.00753 0.00964 0.01102 0.01347 0.01371 0.01466 0.01541 0.01795 0.01993 0.02001 0.02036 0.02056 0.02067 0.02072 0.02107 0.02123 0.02124 0.02143 0.02187 0.02763 0.03220 0.03575 0.03739 0.04049 0.04668 0.05186 0.05756 0.05850 0.06190 0.06519 0.06679 0.06905 0.07097 0.07241 0.07429 0.07650 0.08381 0.10987 0.11854 0.12414 0.14832 0.15620 0.15748 0.15977 0.15999 0.16015 0.16023 0.16034 0.16067 0.16139 0.16359 0.17732 0.18438 0.19763 0.20409 0.21057 0.21875 0.22082 0.22524 0.23148 0.23608 0.23977 0.24583 0.24795 0.24962 0.24991 0.25031 0.25136 0.25198 0.25292 0.25446 0.25650 0.26659 0.29075 0.30140 0.30748 0.31152 0.31365 0.31606 0.32181 0.32331 0.32496 0.32645 0.32897 0.33142 0.33498 0.33672 0.33983 0.34391 0.34512 0.34826 0.35768 0.37085 0.38463 0.40056 0.41125 0.41271 0.41730 0.43563 0.44336 0.44789 0.44922 0.45238 0.45569 0.46668 0.47678 0.48269 0.48552 0.49600 0.51770 0.59975 0.89720 1.00315 1.07248 RFO step: Lambda=-1.32150549D-07. 1 2 0.00079919 0.00000043 0.00000050 0.00000044 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 3.46974 3.58321 3.58918 2.34009 2.38914 2.65266 1.88246 2.36361 2.63230 1.87944 2.78305 2.70115 2.67644 2.71585 2.61232 1.94923 2.80227 1.93689 1.93967 2.98401 2.07858 2.96925 2.08724 2.60468 2.82663 2.88229 2.08798 2.09146 2.86488 2.94224 2.07529 2.09300 2.09196 2.89058 2.09845 2.68004 2.67750 2.64792 2.06704 2.66063 2.06933 2.67837 2.67222 2.06642 1.60806 1.88457 1.92112 1.65419 2.20604 2.34258 2.13292 2.14566 2.00450 1.97910 1.98754 1.95129 1.91928 2.00608 1.90654 1.54496 2.00489 2.05737 2.09450 2.04035 1.88930 1.49019 1.94272 1.98400 2.32022 2.38364 1.57753 2.10332 1.96875 2.20885 2.06535 1.82552 1.87722 1.90309 1.91286 1.86957 2.14990 2.17820 1.95402 2.17316 2.13203 1.97788 1.97175 1.92216 1.92156 1.86925 1.90524 1.87049 2.12667 1.98136 2.17501 1.92116 1.93224 1.98391 1.90738 1.83240 1.88307 2.10260 2.10196 2.07824 2.07949 2.10447 2.09919 2.11415 2.08606 2.08290 2.09808 2.04914 2.13593 2.09748 2.12401 2.06169 2.15661 2.06559 2.06098 0.95961 2.66950 -1.25559 -0.78063 -2.90226 1.39708 -0.00531 3.11873 -0.02239 3.12223 1.89309 -0.13263 -2.23118 -0.87507 -2.90078 1.28386 -2.95025 0.13325 -0.23084 2.85267 0.26069 -2.81332 -2.34888 0.86030 2.00626 -2.51623 -0.24906 -1.15194 0.60876 2.87593 -0.05336 3.07216 3.10359 -0.05407 -2.73289 -0.62216 1.50056 1.29275 -2.87971 -0.75699 0.24515 -1.82354 2.47633 2.18926 0.12057 -1.86274 -2.04255 2.17195 0.18864 0.83597 -2.24375 2.95552 -0.12420 -1.38572 1.81774 0.04044 -3.04755 3.10445 0.01646 -2.65349 0.47000 0.56060 -2.59910 0.36130 -2.82775 2.44297 -0.74608 -1.79883 1.29531 0.31359 -1.77568 2.44860 -2.77963 1.41428 -0.64463 -2.79526 1.36236 -0.65363 0.36198 -1.76359 2.50360 -0.72737 2.44415 1.39150 -1.72016 -2.90840 0.26313 -3.12598 0.00662 -0.01391 3.11869 3.11723 -0.01071 0.00515 -3.12279 -3.13668 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0.00001 -0.00001 0.00002 -0.00013 0.00000 -0.00024 -0.00002 0.00008 -0.00015 0.00006 -0.00002 -0.00006 -0.00003 -0.00003 0.00015 -0.00002 0.00016 0.00003 0.00010 -0.00015 -0.00023 0.00005 -0.00001 -0.00009 0.00003 -0.00006 0.00018 -0.00007 0.00005 0.00000 0.00004 -0.00003 -0.00004 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00006 0.00005 0.00008 0.00031 -0.00080 0.00005 -0.00001 -0.00004 0.00004 0.00008 0.00006 -0.00005 -0.00036 -0.00001 0.00003 0.00023 0.00016 0.00018 0.00024 0.00015 -0.00011 -0.00030 -0.00024 0.00000 0.00007 -0.00004 -0.00008 0.00000 0.00008 -0.00005 -0.00020 -0.00012 0.00019 0.00021 -0.00006 -0.00001 0.00022 -0.00019 0.00000 0.00007 -0.00007 0.00028 -0.00025 0.00001 -0.00032 0.00032 -0.00007 0.00000 -0.00010 0.00011 0.00009 0.00009 -0.00004 -0.00014 -0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00007 0.00004 0.00003 0.00005 -0.00001 -0.00004 -0.00004 -0.00011 0.00015 0.00002 -0.00004 0.00003 0.00003 0.00009 -0.00012 -0.00017 -0.00031 -0.00043 -0.00029 -0.00035 -0.00014 -0.00007 0.00021 0.00004 -0.00009 -0.00054 -0.00016 -0.00042 0.00057 0.00095 0.00069 -0.00028 0.00016 -0.00110 -0.00066 -0.00062 -0.00058 0.00059 0.00063 0.00014 0.00026 0.00027 -0.00041 -0.00028 -0.00028 -0.00010 -0.00006 0.00041 0.00044 0.00048 0.00042 0.00045 0.00028 0.00022 0.00025 0.00048 0.00023 0.00056 0.00039 0.00014 0.00047 0.00072 0.00047 0.00080 0.00014 -0.00032 0.00033 -0.00013 -0.00007 -0.00053 0.00019 -0.00007 0.00014 -0.00012 -0.00125 -0.00096 -0.00120 -0.00091 0.00028 0.00052 0.00013 0.00037 0.00030 0.00054 -0.00015 0.00024 0.00047 -0.00039 0.00000 0.00024 -0.00067 -0.00075 -0.00068 -0.00071 -0.00079 -0.00072 -0.00087 -0.00076 -0.00079 -0.00068 -0.00087 -0.00076 -0.00008 -0.00002 -0.00019 -0.00013 0.00014 -0.00004 0.00025 0.00006 0.00006 0.00002 0.00000 -0.00004 -0.00014 -0.00014 0.00005 0.00005 -0.00007 0.00005 -0.00003 0.00009 0.00008 -0.00003 0.00009 -0.00003 3.47000 3.58339 3.58946 2.34010 2.38906 2.65266 1.88245 2.36362 2.63217 1.87944 2.78282 2.70112 2.67652 2.71570 2.61238 1.94921 2.80221 1.93686 1.93964 2.98416 2.07857 2.96941 2.08727 2.60478 2.82648 2.88206 2.08803 2.09144 2.86479 2.94226 2.07523 2.09318 2.09189 2.89063 2.09845 2.68008 2.67747 2.64789 2.06702 2.66064 2.06933 2.67839 2.67223 2.06643 1.60804 1.88462 1.92118 1.65427 2.20636 2.34178 2.13296 2.14564 2.00446 1.97915 1.98763 1.95135 1.91924 2.00571 1.90653 1.54499 2.00512 2.05753 2.09468 2.04059 1.88945 1.49008 1.94242 1.98376 2.32021 2.38371 1.57749 2.10324 1.96875 2.20893 2.06530 1.82532 1.87711 1.90329 1.91307 1.86952 2.14989 2.17841 1.95383 2.17315 2.13210 1.97782 1.97203 1.92192 1.92157 1.86894 1.90557 1.87042 2.12666 1.98126 2.17512 1.92125 1.93233 1.98387 1.90725 1.83239 1.88307 2.10258 2.10200 2.07822 2.07942 2.10452 2.09922 2.11420 2.08604 2.08286 2.09805 2.04903 2.13607 2.09750 2.12397 2.06172 2.15664 2.06568 2.06087 0.95944 2.66919 -1.25602 -0.78092 -2.90260 1.39693 -0.00538 3.11895 -0.02236 3.12214 1.89254 -0.13279 -2.23159 -0.87450 -2.89984 1.28455 -2.95053 0.13341 -0.23194 2.85201 0.26007 -2.81389 -2.34829 0.86093 2.00640 -2.51596 -0.24879 -1.15234 0.60848 2.87566 -0.05346 3.07210 3.10400 -0.05363 -2.73241 -0.62174 1.50101 1.29303 -2.87949 -0.75673 0.24563 -1.82331 2.47689 2.18965 0.12070 -1.86228 -2.04183 2.17242 0.18944 0.83612 -2.24408 2.95586 -0.12433 -1.38578 1.81721 0.04063 -3.04761 3.10459 0.01634 -2.65474 0.46904 0.55940 -2.60001 0.36158 -2.82723 2.44310 -0.74570 -1.79853 1.29585 0.31344 -1.77544 2.44907 -2.78002 1.41428 -0.64439 -2.79593 1.36161 -0.65432 0.36127 -1.76437 2.50289 -0.72824 2.44339 1.39071 -1.72084 -2.90927 0.26237 -3.12605 0.00659 -0.01409 3.11856 3.11737 -0.01076 0.00540 -3.12273 -3.13663 0.01430 0.01388 -3.11838 0.00368 -3.13842 3.13183 -0.01027 0.00674 -3.13775 3.13924 -0.00524 3.13502 -0.00384 -0.00609 3.13824 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000017 0.003386 0.000799 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.227855e-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 R43 R44 1 2 2 3 4 5 5 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 14 14 15 15 15 16 17 18 18 18 20 20 21 21 22 22 23 23 24 25 25 24 11 15 13 17 19 40 19 26 42 11 13 14 12 17 29 20 36 37 12 27 13 28 16 19 16 30 31 18 20 32 33 34 21 35 22 23 24 38 25 39 26 26 41 1.8361 1.8962 1.8993 1.2383 1.2643 1.4037 0.9962 1.2508 1.393 0.9946 1.4727 1.4294 1.4163 1.4372 1.3824 1.0315 1.4829 1.025 1.0264 1.5791 1.0999 1.5713 1.1045 1.3783 1.4958 1.5252 1.1049 1.1068 1.516 1.557 1.0982 1.1076 1.107 1.5296 1.1105 1.4182 1.4169 1.4012 1.0938 1.4079 1.095 1.4173 1.4141 1.0935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 11 19 26 11 11 13 12 12 17 20 20 36 2 2 2 8 8 12 9 9 9 11 11 13 3 3 8 8 8 16 2 2 2 16 16 30 14 14 15 4 4 9 16 16 16 32 32 33 5 5 6 10 10 10 17 17 21 20 20 22 21 21 24 21 21 25 1 1 22 23 23 26 7 7 24 2 5 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 15 40 42 13 14 14 17 29 29 36 37 37 8 12 27 12 27 27 11 13 28 13 28 28 8 12 12 16 19 19 16 30 31 30 31 31 15 18 18 9 20 20 32 33 34 33 34 34 6 14 14 17 21 35 21 35 35 22 23 23 24 38 38 25 39 39 22 26 26 26 41 41 24 25 25 92.1349 107.9777 110.0722 94.7782 126.3969 134.2201 122.2072 122.9371 114.8495 113.3943 113.8778 111.8006 109.9668 114.9396 109.2366 88.5197 114.8717 117.8783 120.0061 116.9036 108.2492 85.3818 111.3099 113.675 132.9387 136.5727 90.3857 120.5115 112.801 126.558 118.336 104.5946 107.5569 109.0393 109.599 107.1187 123.1803 124.8014 111.9573 124.5128 122.1563 113.3243 112.973 110.1318 110.0974 107.1003 109.1624 107.1711 121.849 113.5237 124.619 110.0744 110.709 113.6698 109.2851 104.9887 107.8921 120.4701 120.4336 119.0745 119.1461 120.5774 120.2745 121.1321 119.5222 119.3412 120.2113 117.4071 122.3795 120.1769 121.6969 118.1262 123.5644 118.3498 118.0856 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 15 15 15 11 11 11 40 40 42 42 13 13 13 14 14 14 11 11 14 14 11 11 13 13 17 17 17 29 29 29 12 12 29 29 36 36 36 37 37 37 2 2 2 8 8 8 27 27 27 9 9 11 11 28 28 8 8 19 19 8 8 16 16 2 2 30 30 31 31 14 14 14 15 15 15 4 4 4 9 9 9 10 10 17 17 35 35 20 20 23 23 20 20 22 22 21 21 38 38 21 21 39 39 1 1 22 22 23 23 41 2 2 2 2 2 2 5 5 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 11 11 11 15 15 15 19 19 26 26 11 11 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 12 12 17 17 17 17 20 20 20 20 20 20 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 19 19 19 19 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 8 12 27 16 30 31 6 14 24 25 2 12 27 2 12 27 3 12 3 12 16 19 16 19 11 13 28 11 13 28 4 20 4 20 17 21 35 17 21 35 9 13 28 9 13 28 9 13 28 3 8 3 8 3 8 15 18 15 18 5 6 5 6 14 18 14 18 14 18 32 33 34 32 33 34 10 21 35 10 21 35 22 23 22 23 22 23 24 38 24 38 25 39 25 39 1 26 1 26 26 41 26 41 7 25 7 25 7 24 7 54.9818 152.9509 -71.9402 -44.7269 -166.2871 80.0466 -0.3044 178.6903 -1.2829 178.8903 108.4659 -7.5991 -127.8369 -50.1376 -166.2027 73.5595 -169.0369 7.6347 -13.2259 163.4457 14.9364 -161.1912 -134.5807 49.2918 114.9503 -144.1691 -14.2698 -66.001 34.8796 164.7788 -3.0572 176.0219 177.8227 -3.0982 -156.583 -35.6474 85.9757 74.0691 -164.9953 -43.3722 14.0459 -104.4813 141.8835 125.4351 6.9079 -106.7273 -117.0294 124.4434 10.8082 47.8977 -128.5576 169.339 -7.1162 -79.3958 104.149 2.3172 -174.6115 177.8719 0.9432 -152.0336 26.9288 32.1203 -148.9174 20.7008 -162.0181 139.9718 -42.7471 -103.0654 74.2158 17.9674 -101.7391 140.2944 -159.2613 81.0322 -36.9343 -160.1566 78.0575 -37.4505 20.7398 -101.0461 143.4459 -41.6751 140.0397 79.7273 -98.558 -166.6388 15.076 -179.1052 0.3792 -0.7969 178.6876 178.604 -0.6138 0.295 -178.9227 -179.7188 0.8183 0.7952 -178.6678 0.2185 -179.8103 179.4377 -0.5911 0.39 -179.7828 179.8673 -0.3056 179.6184 -0.2179 -0.3537 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 381.70629999999977 AuxInfo=1/0/N:18,23,25,22,15,16,21,24,26,20,12,14,17,13,11,19,1,10,9,8,7,4,3,5,6,2/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,16.3,22.1,23.1,25.1/rA:42ClSO1O1OO1ONNNCCC3C3CC3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2s8;s9s11;s3s8s12;s8;s2;s14s15;s4s9;s16;s5s6s14;s10s17;s20;s21;s21;s1s22;s23;s7s24s25;s11;s12;s9;s15;s15;s18;s18;s18;s20;s10;s10;s22;s23;s5;s25;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.796255 0.000000 5.592277 4.454408 0.000000 6.574387 4.696763 4.758091 0.000000 7.676156 5.050276 3.539160 7.774115 0.000000 8.987304 5.466660 3.773585 7.735731 2.241285 0.000000 3.035465 9.564636 7.298126 6.762516 10.112792 10.997023 0.000000 7.439044 2.721576 2.409184 4.891762 3.322059 3.095399 9.201014 0.000000 5.588103 2.990464 3.249144 2.284884 5.785688 6.188695 6.802732 3.265960 0.000000 5.394784 4.364141 5.706051 3.560550 7.784812 8.668761 6.405034 5.784580 2.807429 0.000000 7.684100 1.812753 3.339299 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AuxInfo=1/0/N:18,23,25,22,15,16,21,24,26,20,12,14,17,13,11,19,1,10,9,8,7,4,3,5,6,2/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,16.3,22.1,23.1,25.1/rA:42ClSO1O1OO1ONNNCCC3C3CC3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2s8;s9s11;s3s8s12;s8;s2;s14s15;s4s9;s16;s5s6s14;s10s17;s20;s21;s21;s1s22;s23;s7s24s25;s11;s12;s9;s15;s15;s18;s18;s18;s20;s10;s10;s22;s23;s5;s25;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.589804 0.000000 5.812529 4.484868 0.000000 6.580549 4.814640 4.990378 0.000000 9.754951 5.496452 4.325490 8.516252 0.000000 8.887883 5.475530 3.221173 7.185435 2.321165 0.000000 3.068753 10.133855 7.857676 6.712691 12.117224 10.883876 0.000000 7.917044 2.769744 2.447070 4.965876 3.621499 2.821189 9.676148 0.000000 5.893931 3.153854 3.262552 2.343041 6.648587 5.751070 7.074294 3.308689 0.000000 5.494395 4.487470 5.306728 3.659411 8.573960 8.103467 6.472847 5.640669 2.659630 0.000000 8.099164 1.896154 3.365581 3.991322 4.970930 4.198306 9.511577 1.472728 2.613181 4.915283 0.000000 6.683498 2.934946 2.613133 2.870615 5.650996 4.514375 7.967931 2.131251 1.437168 4.076129 1.579068 0.000000 6.538985 3.439136 1.238325 4.298527 4.333439 3.221021 8.310081 1.429385 2.564742 4.932802 2.136065 1.571259 0.000000 8.889621 3.261387 3.269985 6.355471 2.425677 2.434657 10.882074 1.416311 4.595372 6.695902 2.578805 3.528495 2.621612 0.000000 9.965060 1.899313 5.097996 6.456798 4.459959 4.953523 11.745027 2.933118 4.805324 6.312602 2.733333 4.174268 4.137290 2.554849 0.000000 9.823298 2.946819 4.472207 6.963135 2.957360 3.660895 11.815804 2.426522 5.184822 6.989123 3.005854 4.296580 3.722609 1.378337 1.525243 0.000000 5.876060 4.164227 4.401566 1.264278 7.981879 6.914547 6.442454 4.543222 1.382379 2.491601 3.656567 2.468640 3.783100 5.881677 5.922024 6.441506 0.000000 11.073191 4.266715 5.706562 8.474138 2.886867 4.296362 13.210247 3.852330 6.680335 8.354520 4.503768 5.804011 5.113963 2.565808 2.520701 1.516030 7.946685 0.000000 9.069202 4.727529 3.347556 7.272083 1.403727 1.250767 11.202394 2.425962 5.575080 7.746674 3.825876 4.440071 3.172599 1.495787 3.971589 2.567730 6.850227 3.134897 0.000000 5.370404 4.982208 5.349968 2.473431 8.999356 8.147477 5.772898 5.760213 2.457532 1.482895 4.930292 3.825684 4.932744 7.006134 6.841843 7.464369 1.556964 8.923769 7.992880 0.000000 4.132557 6.237637 5.554607 3.173492 9.581458 8.583245 4.243684 6.533660 3.347785 2.478501 5.947103 4.595687 5.447203 7.804126 8.024281 8.447821 2.517343 9.907067 8.582028 1.529628 0.000000 2.814946 6.471425 4.968669 4.075602 9.066679 8.151688 3.758398 6.404289 3.594576 2.928446 6.129803 4.722071 5.166807 7.577934 8.118304 8.328831 3.263028 9.728660 8.174721 2.559530 1.418216 0.000000 4.625071 7.433991 6.714311 3.645958 10.836648 9.671158 3.703354 7.696402 4.521181 3.700879 7.037825 5.659557 6.605285 9.022666 9.242025 9.696677 3.436948 11.179897 9.772558 2.557913 1.416871 2.443729 0.000000 1.836108 7.806333 5.737615 5.112902 9.922135 8.905907 2.476328 7.474548 4.871685 4.281507 7.333835 5.856359 6.142318 8.629209 9.392250 9.483936 4.498205 10.858850 9.056035 3.838683 2.431147 1.401221 2.789278 0.000000 4.105492 8.626798 7.299066 4.792538 11.556555 10.309466 2.410520 8.607478 5.598893 4.859315 8.111737 6.639802 7.393194 9.920456 10.381613 10.704904 4.640417 12.174662 10.516544 3.859272 2.460201 2.834190 1.407945 2.428081 0.000000 2.788534 8.809514 6.880298 5.444171 11.148835 9.969319 1.392953 8.524868 5.763710 5.112302 8.260671 6.742794 7.205045 9.758514 10.467303 10.625302 5.096199 12.043858 10.202598 4.380724 2.851321 2.469687 2.446119 1.417333 1.414076 0.000000 8.986952 2.485877 4.224865 4.198493 5.429870 4.504857 10.186380 2.177481 3.391462 5.693482 1.099940 2.308168 2.998221 3.058816 2.980679 3.339780 4.167868 4.715125 4.237536 5.542164 6.607216 6.937360 7.567533 8.123718 8.672076 8.939908 0.000000 6.911646 3.811467 3.150081 2.431126 6.277479 4.790264 7.846698 2.805596 2.068718 4.659811 2.231835 1.104521 2.254460 4.207246 4.963724 5.051714 2.537683 6.533683 4.960666 4.059239 4.693655 4.958103 5.535086 5.970916 6.462710 6.672292 2.502539 0.000000 5.583075 3.104678 3.336540 3.212786 6.577872 5.997588 7.066065 3.574982 1.031486 2.109063 3.070431 2.177487 2.839223 4.679960 4.768819 5.164820 2.042882 6.593792 5.671069 2.482698 3.347624 3.373679 4.681866 4.706398 5.725448 5.753888 4.003798 3.015960 0.000000 10.389031 2.426070 5.813994 7.219557 4.875368 5.761419 12.276703 3.867416 5.458227 6.572094 3.704797 5.035463 4.960991 3.352111 1.104914 2.155626 6.568598 2.631728 4.664811 7.298807 8.512723 8.575341 9.773311 9.868498 10.928553 10.989504 4.030517 5.907088 5.243489 0.000000 10.787718 2.469916 5.831942 6.668682 5.068777 5.375063 12.389551 3.478077 5.342291 6.948185 3.052896 4.611842 4.771035 3.160462 1.106752 2.164196 6.317438 2.886979 4.504894 7.334993 8.584820 8.813937 9.715652 10.102370 10.901258 11.095260 2.887710 5.218446 5.467840 1.779225 0.000000 11.359051 5.123884 5.814609 8.985832 2.298286 3.830869 13.547040 4.144475 7.238176 9.086675 5.028548 6.231068 5.356777 2.754319 3.467525 2.191800 8.520288 1.098195 2.776138 9.575859 10.460173 10.203245 11.715152 11.253747 12.637588 12.440291 5.190282 6.868920 7.211188 3.712647 3.745826 0.000000 11.048945 4.561402 5.992104 8.959775 3.117316 4.905083 13.340011 4.423220 6.992052 8.385805 5.094875 6.288305 5.530691 3.169320 2.951724 2.163536 8.296781 1.107569 3.672032 9.118993 10.078946 9.815685 11.407853 10.936790 12.384086 12.184264 5.473716 7.132170 6.742257 2.680918 3.537494 1.774276 0.000000 11.941190 4.504257 6.591765 8.842260 3.918026 5.144354 13.958578 4.514710 7.204080 8.832229 4.892006 6.337164 5.865479 3.372116 2.610677 2.162685 8.388864 1.107019 4.067561 9.381510 10.474576 10.420962 11.711634 11.608459 12.779295 12.748893 4.904644 7.008312 7.171544 2.608169 2.588398 1.797120 1.782177 0.000000 6.236223 5.466724 6.337878 2.609374 9.874281 8.991731 6.193680 6.510318 3.266325 2.180425 5.501929 4.535589 5.809291 7.765367 7.355751 8.128383 2.133436 9.584616 8.832251 1.110452 2.148617 3.439795 2.610810 4.573307 4.013542 4.836410 5.953790 4.633283 3.414363 7.798458 7.726800 10.283250 9.818815 9.941607 0.000000 5.150679 5.360285 5.906019 4.509139 9.206374 8.828555 6.141207 6.479679 3.576464 1.024958 5.863336 4.987742 5.695761 7.476809 7.130940 7.769688 3.380130 9.083115 8.462723 2.111041 2.579391 2.822598 3.707539 4.020280 4.702004 4.846574 6.684346 5.575795 2.926745 7.298578 7.826438 9.815028 9.020550 9.599531 2.690789 0.000000 6.500983 4.012804 5.739508 3.942334 8.598948 8.279301 7.462245 5.651178 2.935337 1.026429 4.770427 4.241421 5.191329 6.618198 5.848293 6.715357 2.860854 8.034114 7.806599 2.117729 3.387108 3.950579 4.494474 5.305781 5.738241 6.095700 5.476305 4.886199 2.414106 6.018775 6.423340 8.852677 8.055378 8.405159 2.454128 1.698679 0.000000 2.947415 5.804530 4.223174 4.297080 8.157641 7.428767 4.642800 5.699694 3.181211 2.679675 5.565053 4.260690 4.485660 6.770190 7.355117 7.496536 3.282386 8.845919 7.354915 2.775986 2.187712 1.093829 3.441585 2.169166 3.927818 3.455308 6.477841 4.710584 2.730495 7.759662 8.133893 9.320777 8.868182 9.580706 3.819800 2.633104 3.656156 0.000000 5.719994 7.569182 7.352508 3.530483 11.361380 10.162291 4.575026 8.047371 4.835953 4.021194 7.216349 5.945808 7.081792 9.399000 9.410703 9.992612 3.569895 11.488876 10.246167 2.755721 2.176167 3.435911 1.095040 3.884274 2.166187 3.433665 7.618494 5.732360 5.107584 9.952454 9.778521 12.066974 11.769404 11.930430 2.356556 4.136043 4.623989 4.348805 0.000000 9.980760 6.421048 4.683455 9.117306 0.996152 2.373983 12.380837 4.333128 7.316524 9.291343 5.744800 6.285896 4.878584 3.271825 5.435358 3.924334 8.624648 3.780709 1.956002 9.658557 10.127003 9.530221 11.349648 10.279343 11.978830 11.494381 6.175195 6.823473 7.274891 5.869737 6.001936 3.027911 3.994347 4.760192 10.565896 9.895979 9.390479 8.637821 11.919834 0.000000 4.945636 9.563774 8.281294 5.463339 12.556500 11.222031 2.604192 9.551286 6.546278 5.817002 9.007022 7.541998 8.353463 10.890739 11.332592 11.682321 5.490694 13.165599 11.480481 4.746456 3.459013 3.927493 2.189965 3.413053 1.093505 2.157142 9.493109 7.265084 6.739944 11.901915 11.800345 13.622256 13.408808 13.744486 4.713439 5.654304 6.639218 5.020993 2.519215 12.964195 0.000000 2.465561 10.284163 7.690944 7.200622 11.863683 10.701084 0.994554 9.677318 7.286465 6.756500 9.656839 8.122616 8.278816 10.809414 11.813054 11.779753 6.829090 13.123533 11.027381 6.210297 4.699197 3.924921 4.413925 2.530077 3.245564 1.969869 10.394382 8.073277 7.200412 12.321872 12.518358 13.414603 13.205726 13.928989 6.764287 6.389039 7.771999 4.634810 5.371944 12.072888 3.577040 0.000000 0.3257634 0.0785668 0.0690834 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= 292 292 292 292 292 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19306 NPrTT= 97612 LenC2= 15001 LenP2D= 45281. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 5.51D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 284 284 284 284 284 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -2015.58813955178 -2015.35952649633 0.228613055455 -2015.92595952113 -0.566433024798 -2015.97858471125 -0.052625190127 -2016.14524590110 -0.166661189843 -2016.15104623417 -0.005800333073 -2016.15250007350 -0.001453839329 -2016.15280075710 -0.000300683596 -2016.15284002322 -0.000039266124 -2016.15291589488 -0.000075871658 -2016.15292119936 -0.000005304482 -2016.15291847666 0.000002722696 -2016.15292233150 -0.000003854841 -2016.15292242455 -0.000000093043 -2016.15292242980 -0.000000005249 -2016.15292243014 -0.000000000347 -2016.15292243019 -0.000000000053 -2016.15292243018 0.000000000013 -2016.15292243 18 2.009922812291e+03 -1.000743960162e+04 3.351005999396e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306922 IEndB= 306922 NGot= 939524096 MDV= 939328987 LenX= 939328987 LenY= 939233682 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.74501353e-01 7.70832606e-01 2.21438224e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 17 16 8 8 8 8 8 7 7 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 -0.005801100 0.052200854 -0.010280005 0.039456980 -0.009767350 0.024657317 0.017826660 0.053895631 -0.061665264 -0.011530399 -0.060108911 -0.032117459 0.016670724 0.023928870 0.005326486 -0.050437666 -0.028878986 -0.043817448 0.013336241 0.016943248 -0.021971549 0.001201518 0.002300872 0.007401247 0.001305133 -0.005231839 -0.002017363 0.002189142 -0.000545454 -0.008083138 -0.016979934 -0.005640400 -0.017333941 0.009069139 -0.002550151 -0.012153782 -0.024854360 -0.059536418 0.059797748 -0.002885160 -0.007627710 -0.019062564 -0.015810242 -0.001888805 0.012578928 -0.002928365 0.004288932 0.005460998 0.005908705 0.047839338 0.027696790 -0.009592833 0.014874765 0.001247012 0.034739658 0.020468093 0.034290821 -0.004856756 -0.004504190 0.011671781 0.000660175 -0.007645254 0.005953547 -0.004310257 0.003331548 0.004682367 0.000280325 -0.008793344 0.003120307 0.003800927 -0.039854355 0.008211815 -0.000004564 0.000433223 -0.001754269 -0.000095958 -0.009020911 0.003279813 0.002158020 0.003947452 0.000089000 0.005440613 0.009055604 0.009063562 0.005525931 -0.003392219 0.001903189 -0.000899015 -0.001926631 -0.006246875 0.001562714 0.001374936 0.000561102 -0.004333135 -0.000075107 -0.000090729 -0.000535105 -0.000434782 -0.000791566 0.001725608 -0.002500762 0.004209677 -0.005246835 0.009016606 -0.005006970 0.007592441 0.008586221 -0.000943331 -0.008419064 -0.004477065 0.009074206 0.000225526 -0.000022171 0.000599303 -0.000206865 -0.001511240 0.001427258 -0.001924871 -0.003909836 0.000686154 0.001606028 0.000658057 -0.001946931 -0.000629724 -0.003300360 0.002292757 0.061665264 0.018460170 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2016.19419166216 -2016.19421091096 -0.000019248798 -2016.19421049957 0.000000411390 -2016.19421106548 -0.000000565905 -2016.19421107806 -0.000000012578 -2016.19421108783 -0.000000009777 -2016.19421108837 -0.000000000537 -2016.19421108853 -0.000000000161 -2016.19421108849 0.000000000036 -2016.19421109 9 2.008557824918e+03 -9.885181138883e+03 3.290718675967e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306922 IEndB= 306922 NGot= 939524096 MDV= 939328987 LenX= 939328987 LenY= 939233682 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.885537 0.890617 0.902968 0.913141 0.918776 0.934599 0.944677 0.955671 0.958707 0.975485 0.992410 0.996653 1.013670 1.020956 1.029724 1.039572 1.045868 1.059048 1.071390 1.081134 1.097014 1.109681 1.114911 1.124536 1.132479 1.151497 1.163539 1.187104 1.220257 1.233368 1.239915 1.308048 1.329621 1.347663 1.416890 1.435178 1.443670 1.535386 1.586931 1.664606 1.702043 1.720363 1.727709 5.130066 5.146579 5.249020 5.861589 5.897747 5.906830 7.389328 8.817596 22.260473 22.310298 22.434736 22.469965 22.501687 22.515314 22.532810 22.566870 22.577893 22.605504 22.617868 22.619967 22.646642 22.692350 22.705968 22.772338 31.449356 31.497810 31.505834 41.441348 41.511075 41.523825 41.539363 41.556980 191.629382 217.721939 137.016903 121.096225 29.116062 29.116658 29.116795 29.116755 29.117498 22.043798 22.044448 22.049080 15.956362 15.956171 15.956538 15.957964 15.956383 15.955464 15.955204 15.956642 15.957661 15.957158 15.956529 15.954980 15.953690 15.954835 15.954599 15.955620 21.398418 18.392890 20.479879 20.496747 20.498399 17.454005 17.458899 17.473846 2.499330 2.566949 2.450250 2.449088 2.840494 2.079785 2.090714 1.793243 2.153400 1.585574 2.170405 1.798492 1.744159 1.674158 1.933675 1.757420 1.674415 1.689693 1.794861 1.785217 1.593971 1.726052 1.673774 1.672292 1.633738 1.640724 1.358688 1.376282 1.464206 1.475076 1.569659 1.417153 1.427199 1.738878 1.628535 1.710559 1.918516 1.530078 1.697382 1.368443 1.534328 1.489261 1.317664 1.225549 1.606983 1.602915 1.895063 1.612787 2.083906 1.850575 1.980619 1.796014 1.727876 1.920089 1.835032 1.910451 1.612097 2.386974 2.127788 2.007438 2.304400 2.397726 1.478843 1.937493 1.952089 1.981365 1.881168 1.867076 2.019709 1.918866 2.040447 1.536217 2.000813 2.626375 2.064057 2.075175 2.210002 2.123953 1.660216 1.716716 1.460015 1.650241 1.567402 1.394038 1.818581 1.360911 1.297587 1.467839 1.391838 1.535912 1.584226 1.670157 1.728863 1.913834 1.303585 1.790052 1.520670 1.568320 1.680372 1.530732 1.504818 1.824442 1.772574 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2.840911 2.793898 2.856687 2.908969 2.932937 2.838602 2.910543 2.674719 3.181485 2.827525 2.868761 2.783785 3.040470 2.996968 2.764292 2.889178 3.102575 3.580761 3.029238 3.973498 3.955537 4.581060 5.091042 5.157165 5.079178 5.224235 13.841790 13.890387 13.863548 16.516544 16.576537 16.515065 29.724358 34.872804 57.408492 57.412594 57.408843 57.401764 57.403495 57.395566 57.406198 57.406947 57.388222 57.391013 57.389608 57.401740 57.388064 57.399312 57.396604 57.384780 80.074486 80.073753 80.072716 105.854925 105.845766 105.845040 105.840463 105.843925 495.184152 561.953275 2.008557824918D+03 PT17626.700S 2017-10-21T20:53:43.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Cl S O O O O O N N 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 -0.002076 0.258915 -0.105552 -0.222731 -0.411151 -0.170025 -0.408314 -0.180601 -0.361374 -0.620740 -0.537693 -0.172868 0.082223 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 42 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 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0.23239 0.47414 0.16608 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Cl S O O O O O N N 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 -0.060525 0.199338 -0.151315 -0.251996 -0.423835 -0.211485 -0.408117 -0.174221 -0.351666 -0.683058 -0.480102 -0.170538 0.100445 0.188540 -0.794398 0.345642 0.218686 -0.770638 0.108457 -0.381059 0.491047 -0.361816 -0.415477 -0.283560 -0.316299 0.361887 0.325053 0.307285 0.366337 0.274394 0.283265 0.264795 0.247968 0.220055 0.250415 0.304818 0.296498 0.284032 0.245301 0.388264 0.257808 0.359774 0.00000 -7.48771120e-01 3.66901384e-01 2.76239765e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9032 0.9326 7.0213 7.3342 -138.4551 -166.6972 -164.4457 -6.2472 -8.8368 -1.2718 18.0776 -10.1646 -7.9130 -6.2472 -8.8368 -1.2718 -232.9004 -87.3153 252.2114 -58.8174 4.4090 160.1869 -40.7621 -25.9818 63.0337 -26.6563 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AuxInfo=1/0/N:18,23,25,22,15,16,21,24,26,20,12,14,17,13,11,19,1,10,9,8,7,4,3,5,6,2/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,16.3,22.1,23.1,25.1/rA:42ClSO1O1OO1ONNNCCC3C3CC3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2s8;s9s11;s3s8s12;s8;s2;s14s15;s4s9;s16;s5s6s14;s10s17;s20;s21;s21;s1s22;s23;s7s24s25;s11;s12;s9;s15;s15;s18;s18;s18;s20;s10;s10;s22;s23;s5;s25;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000193953 EM64L-G09RevD.01 21-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C16H16ClN3O5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 381.70629999999977 0 1 AuxInfo=1/0/N:18,23,25,22,15,16,21,24,26,20,12,14,17,13,11,19,1,10,9,8,7,4,3,5,6,2/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,16.3,22.1,23.1,25.1/rA:42ClSO1O1OO1ONNNCCC3C3CC3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2s8;s9s11;s3s8s12;s8;s2;s14s15;s4s9;s16;s5s6s14;s10s17;s20;s21;s21;s1s22;s23;s7s24s25;s11;s12;s9;s15;s15;s18;s18;s18;s20;s10;s10;s22;s23;s5;s25;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22732.inp" -scrdir="/scratch/" chk=000193953-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 000193953 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 35 32 16 16 16 16 16 14 14 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 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000297 0.000068 0.081377 0.026555 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.140519e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2569.7104388571 308 712 308 103 103 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 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 381.70629999999977 AuxInfo=1/0/N:18,23,25,22,15,16,21,24,26,20,12,14,17,13,11,19,1,10,9,8,7,4,3,5,6,2/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,16.3,22.1,23.1,25.1/rA:42ClSO1O1OO1ONNNCCC3C3CC3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2s8;s9s11;s3s8s12;s8;s2;s14s15;s4s9;s16;s5s6s14;s10s17;s20;s21;s21;s1s22;s23;s7s24s25;s11;s12;s9;s15;s15;s18;s18;s18;s20;s10;s10;s22;s23;s5;s25;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.589803 0.000000 5.812529 4.484867 0.000000 6.580549 4.814640 4.990378 0.000000 9.754951 5.496452 4.325490 8.516252 0.000000 8.887883 5.475530 3.221173 7.185435 2.321166 0.000000 3.068753 10.133855 7.857676 6.712690 12.117225 10.883877 0.000000 7.917045 2.769744 2.447070 4.965877 3.621499 2.821189 9.676149 0.000000 5.893930 3.153855 3.262552 2.343041 6.648588 5.751071 7.074294 3.308690 0.000000 5.494395 4.487470 5.306728 3.659411 8.573960 8.103467 6.472848 5.640669 2.659630 0.000000 8.099164 1.896154 3.365581 3.991322 4.970930 4.198307 9.511577 1.472728 2.613181 4.915283 0.000000 6.683498 2.934946 2.613133 2.870615 5.650996 4.514375 7.967931 2.131251 1.437168 4.076129 1.579068 0.000000 6.538985 3.439136 1.238325 4.298527 4.333439 3.221021 8.310081 1.429386 2.564742 4.932802 2.136065 1.571259 0.000000 8.889621 3.261387 3.269985 6.355471 2.425677 2.434657 10.882074 1.416310 4.595373 6.695902 2.578805 3.528495 2.621613 0.000000 9.965059 1.899313 5.097996 6.456797 4.459959 4.953523 11.745027 2.933117 4.805324 6.312601 2.733333 4.174267 4.137290 2.554849 0.000000 9.823298 2.946819 4.472207 6.963135 2.957360 3.660896 11.815804 2.426521 5.184823 6.989123 3.005853 4.296580 3.722609 1.378337 1.525243 0.000000 5.876060 4.164227 4.401567 1.264278 7.981879 6.914548 6.442454 4.543222 1.382378 2.491600 3.656567 2.468641 3.783100 5.881678 5.922023 6.441506 0.000000 11.073191 4.266715 5.706562 8.474138 2.886866 4.296362 13.210247 3.852329 6.680335 8.354519 4.503767 5.804011 5.113963 2.565807 2.520701 1.516029 7.946684 0.000000 9.069202 4.727529 3.347556 7.272083 1.403727 1.250767 11.202394 2.425961 5.575080 7.746675 3.825876 4.440070 3.172599 1.495787 3.971589 2.567731 6.850227 3.134897 0.000000 5.370403 4.982207 5.349967 2.473431 8.999356 8.147477 5.772898 5.760213 2.457531 1.482895 4.930291 3.825684 4.932744 7.006134 6.841842 7.464368 1.556964 8.923768 7.992880 0.000000 4.132556 6.237637 5.554607 3.173492 9.581458 8.583245 4.243684 6.533661 3.347785 2.478501 5.947102 4.595687 5.447203 7.804127 8.024280 8.447821 2.517344 9.907066 8.582028 1.529628 0.000000 2.814946 6.471425 4.968669 4.075602 9.066679 8.151688 3.758398 6.404290 3.594575 2.928447 6.129803 4.722072 5.166807 7.577935 8.118303 8.328832 3.263029 9.728660 8.174721 2.559530 1.418216 0.000000 4.625071 7.433991 6.714312 3.645958 10.836649 9.671158 3.703355 7.696402 4.521181 3.700879 7.037825 5.659557 6.605285 9.022666 9.242025 9.696677 3.436948 11.179897 9.772558 2.557913 1.416872 2.443730 0.000000 1.836108 7.806333 5.737615 5.112901 9.922136 8.905908 2.476329 7.474548 4.871684 4.281507 7.333835 5.856359 6.142318 8.629209 9.392250 9.483936 4.498206 10.858850 9.056035 3.838683 2.431146 1.401221 2.789279 0.000000 4.105491 8.626798 7.299067 4.792539 11.556555 10.309467 2.410519 8.607479 5.598893 4.859315 8.111737 6.639803 7.393194 9.920457 10.381613 10.704904 4.640418 12.174662 10.516544 3.859272 2.460201 2.834189 1.407945 2.428080 0.000000 2.788534 8.809513 6.880298 5.444171 11.148836 9.969319 1.392954 8.524868 5.763710 5.112301 8.260671 6.742794 7.205045 9.758514 10.467302 10.625302 5.096199 12.043857 10.202598 4.380724 2.851320 2.469686 2.446119 1.417332 1.414076 0.000000 8.986952 2.485877 4.224865 4.198493 5.429870 4.504858 10.186380 2.177481 3.391463 5.693482 1.099940 2.308168 2.998221 3.058816 2.980679 3.339779 4.167868 4.715124 4.237535 5.542164 6.607216 6.937360 7.567533 8.123718 8.672077 8.939908 0.000000 6.911646 3.811467 3.150081 2.431126 6.277479 4.790264 7.846698 2.805597 2.068718 4.659811 2.231835 1.104521 2.254460 4.207246 4.963724 5.051714 2.537683 6.533682 4.960666 4.059238 4.693656 4.958104 5.535086 5.970916 6.462710 6.672292 2.502538 0.000000 5.583074 3.104677 3.336540 3.212786 6.577872 5.997588 7.066065 3.574982 1.031486 2.109064 3.070430 2.177487 2.839222 4.679960 4.768818 5.164820 2.042882 6.593791 5.671069 2.482698 3.347624 3.373679 4.681866 4.706398 5.725448 5.753888 4.003798 3.015959 0.000000 10.389031 2.426070 5.813994 7.219557 4.875368 5.761420 12.276703 3.867415 5.458228 6.572094 3.704797 5.035463 4.960992 3.352111 1.104914 2.155626 6.568598 2.631728 4.664811 7.298807 8.512723 8.575341 9.773311 9.868498 10.928553 10.989504 4.030517 5.907088 5.243489 0.000000 10.787717 2.469916 5.831942 6.668682 5.068776 5.375063 12.389551 3.478077 5.342291 6.948185 3.052896 4.611842 4.771035 3.160461 1.106753 2.164195 6.317438 2.886979 4.504894 7.334993 8.584820 8.813937 9.715652 10.102370 10.901258 11.095260 2.887710 5.218446 5.467840 1.779226 0.000000 11.359051 5.123884 5.814609 8.985832 2.298286 3.830870 13.547040 4.144475 7.238176 9.086675 5.028548 6.231068 5.356777 2.754319 3.467525 2.191800 8.520288 1.098195 2.776138 9.575858 10.460173 10.203245 11.715152 11.253747 12.637588 12.440290 5.190281 6.868920 7.211187 3.712647 3.745826 0.000000 11.048945 4.561402 5.992104 8.959776 3.117316 4.905083 13.340012 4.423220 6.992053 8.385805 5.094874 6.288305 5.530691 3.169320 2.951724 2.163537 8.296781 1.107569 3.672032 9.118993 10.078946 9.815685 11.407854 10.936790 12.384086 12.184264 5.473716 7.132170 6.742257 2.680918 3.537493 1.774276 0.000000 11.941190 4.504257 6.591765 8.842260 3.918026 5.144355 13.958578 4.514710 7.204081 8.832229 4.892006 6.337164 5.865479 3.372116 2.610678 2.162685 8.388864 1.107019 4.067562 9.381509 10.474576 10.420962 11.711635 11.608459 12.779296 12.748893 4.904644 7.008312 7.171544 2.608169 2.588398 1.797120 1.782177 0.000000 6.236223 5.466724 6.337879 2.609374 9.874282 8.991732 6.193680 6.510319 3.266325 2.180425 5.501929 4.535589 5.809292 7.765368 7.355751 8.128383 2.133436 9.584616 8.832251 1.110453 2.148618 3.439796 2.610810 4.573307 4.013542 4.836409 5.953790 4.633283 3.414363 7.798459 7.726801 10.283251 9.818815 9.941607 0.000000 5.150679 5.360285 5.906019 4.509139 9.206375 8.828556 6.141207 6.479679 3.576464 1.024959 5.863336 4.987743 5.695761 7.476809 7.130940 7.769688 3.380130 9.083115 8.462724 2.111042 2.579392 2.822599 3.707540 4.020280 4.702005 4.846574 6.684346 5.575796 2.926746 7.298578 7.826438 9.815028 9.020550 9.599531 2.690790 0.000000 6.500982 4.012803 5.739507 3.942334 8.598948 8.279301 7.462245 5.651178 2.935336 1.026428 4.770426 4.241421 5.191328 6.618197 5.848293 6.715356 2.860853 8.034113 7.806599 2.117729 3.387108 3.950579 4.494474 5.305781 5.738241 6.095699 5.476304 4.886198 2.414106 6.018774 6.423340 8.852677 8.055377 8.405158 2.454129 1.698679 0.000000 2.947415 5.804529 4.223174 4.297080 8.157642 7.428768 4.642800 5.699694 3.181211 2.679675 5.565053 4.260691 4.485660 6.770191 7.355116 7.496536 3.282386 8.845919 7.354915 2.775985 2.187711 1.093829 3.441585 2.169166 3.927818 3.455307 6.477841 4.710584 2.730495 7.759662 8.133893 9.320777 8.868182 9.580707 3.819800 2.633104 3.656155 0.000000 5.719994 7.569181 7.352509 3.530483 11.361381 10.162292 4.575026 8.047372 4.835953 4.021194 7.216349 5.945808 7.081793 9.399000 9.410702 9.992612 3.569895 11.488876 10.246167 2.755721 2.176167 3.435911 1.095040 3.884274 2.166188 3.433665 7.618495 5.732360 5.107584 9.952454 9.778521 12.066974 11.769404 11.930430 2.356556 4.136043 4.623989 4.348805 0.000000 9.980761 6.421048 4.683455 9.117306 0.996153 2.373983 12.380837 4.333128 7.316525 9.291343 5.744800 6.285896 4.878584 3.271826 5.435358 3.924335 8.624648 3.780709 1.956003 9.658557 10.127003 9.530222 11.349648 10.279343 11.978831 11.494381 6.175195 6.823473 7.274891 5.869738 6.001936 3.027912 3.994348 4.760193 10.565897 9.895979 9.390479 8.637821 11.919835 0.000000 4.945636 9.563774 8.281294 5.463339 12.556500 11.222031 2.604192 9.551286 6.546277 5.817002 9.007022 7.541998 8.353462 10.890739 11.332592 11.682321 5.490694 13.165599 11.480481 4.746456 3.459013 3.927493 2.189965 3.413053 1.093504 2.157142 9.493109 7.265084 6.739943 11.901914 11.800345 13.622256 13.408808 13.744486 4.713438 5.654304 6.639218 5.020992 2.519215 12.964195 0.000000 2.465561 10.284163 7.690944 7.200622 11.863683 10.701085 0.994555 9.677319 7.286464 6.756500 9.656839 8.122616 8.278817 10.809415 11.813054 11.779754 6.829091 13.123533 11.027381 6.210297 4.699197 3.924921 4.413926 2.530077 3.245563 1.969870 10.394382 8.073278 7.200412 12.321872 12.518358 13.414603 13.205727 13.928990 6.764287 6.389039 7.771999 4.634811 5.371945 12.072888 3.577040 0.000000 C16H16ClN3O5S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 381.70629999999977 AuxInfo=1/0/N:18,23,25,22,15,16,21,24,26,20,12,14,17,13,11,19,1,10,9,8,7,4,3,5,6,2/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,16.3,22.1,23.1,25.1/rA:42ClSO1O1OO1ONNNCCC3C3CC3C3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2s8;s9s11;s3s8s12;s8;s2;s14s15;s4s9;s16;s5s6s14;s10s17;s20;s21;s21;s1s22;s23;s7s24s25;s11;s12;s9;s15;s15;s18;s18;s18;s20;s10;s10;s22;s23;s5;s25;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3257634 0.0785668 0.0690834 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19306 NPrTT= 97612 LenC2= 15001 LenP2D= 45281. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 5.51D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 283 284 284 284 284 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -2015.63878447447 -2014.62161563072 1.017168843746 -2015.44136159183 -0.819745961112 -2015.99036425420 -0.549002662362 -2016.14715504746 -0.156790793269 -2016.17933393342 -0.032178885956 -2016.19112583682 -0.011791903395 -2016.19343272498 -0.002306888166 -2016.19394323438 -0.000510509394 -2016.19403892920 -0.000095694826 -2016.19408318666 -0.000044257455 -2016.19409120352 -0.000008016862 -2016.19421907113 -0.000127867611 -2016.19422354703 -0.000004475896 -2016.19422079897 0.000002748056 -2016.19422529679 -0.000004497820 -2016.19422543119 -0.000000134395 -2016.19422544239 -0.000000011202 -2016.19422544264 -0.000000000250 -2016.19422544277 -0.000000000136 -2016.19422544274 0.000000000031 -2016.19422544 21 2.008557607109e+03 -9.885180477097e+03 3.290718205688e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 307426 IEndB= 307426 NGot= 939524096 MDV= 939328483 LenX= 939328483 LenY= 939233178 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523364 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= 660000000 NMat= 129 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= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 2.11D-14 1.00D-09 XBig12= 5.17D+02 6.91D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 2.11D-14 1.00D-09 XBig12= 1.90D+02 2.22D+00. 126 vectors produced by pass 2 Test12= 2.11D-14 1.00D-09 XBig12= 9.56D-01 7.30D-02. 126 vectors produced by pass 3 Test12= 2.11D-14 1.00D-09 XBig12= 6.12D-04 1.70D-03. 111 vectors produced by pass 4 Test12= 2.11D-14 1.00D-09 XBig12= 1.62D-07 3.27D-05. 23 vectors produced by pass 5 Test12= 2.11D-14 1.00D-09 XBig12= 1.39D-11 3.82D-07. 3 vectors produced by pass 6 Test12= 2.11D-14 1.00D-09 XBig12= 3.46D-15 5.28D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 641 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 242.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 311.154 -13.391 246.569 -41.368 -2.084 168.928 501.006 -63.085 496.538 -115.439 -3.110 353.456 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5954.300S 2017-10-21T21:18:45.000+02:00 -100.72067 -88.09981 -18.82199 -18.80274 -18.77575 -18.76828 -18.74154 -14.06133 -14.03430 -14.00742 -10.05148 -10.02115 -10.00514 -9.98842 -9.98715 -9.97897 -9.97426 -9.97093 -9.96069 -9.95954 -9.95814 -9.93109 -9.92689 -9.92014 -9.91886 -9.91376 -9.19948 -7.70067 -7.02494 -7.01191 -7.01112 -5.72355 -5.72027 -5.70917 -1.02802 -0.98520 -0.98084 -0.95586 -0.94696 -0.91950 -0.86123 -0.83397 -0.81322 -0.78663 -0.77288 -0.74935 -0.70641 -0.69812 -0.68241 -0.66299 -0.64091 -0.62693 -0.60736 -0.58264 -0.57355 -0.55819 -0.55084 -0.53348 -0.50784 -0.50696 -0.48503 -0.47208 -0.45619 -0.45000 -0.44539 -0.43772 -0.43479 -0.42867 -0.41749 -0.41679 -0.41259 -0.40780 -0.40028 -0.39821 -0.39228 -0.38813 -0.37915 -0.37607 -0.37017 -0.36888 -0.36306 -0.35307 -0.34691 -0.34354 -0.34177 -0.33872 -0.32185 -0.31308 -0.31198 -0.31104 -0.29509 -0.28954 -0.28831 -0.27897 -0.24687 -0.24342 -0.23509 -0.22995 -0.22440 -0.21810 -0.21208 -0.21036 -0.19997 -0.09940 -0.05502 -0.05361 -0.05022 -0.03441 -0.02462 -0.02047 -0.00645 0.01459 0.03162 0.04651 0.05210 0.06228 0.07302 0.08219 0.08482 0.09437 0.09791 0.10071 0.10680 0.11335 0.11769 0.12288 0.12590 0.13397 0.13980 0.14698 0.15019 0.15142 0.15568 0.16098 0.16911 0.17103 0.18010 0.18580 0.19012 0.19419 0.20122 0.20477 0.20765 0.22125 0.23053 0.23884 0.24007 0.24672 0.25147 0.26153 0.26530 0.27473 0.27792 0.28193 0.29293 0.30430 0.31027 0.31348 0.32067 0.32178 0.32612 0.33248 0.33792 0.33917 0.34840 0.35045 0.35283 0.35891 0.36652 0.37153 0.37781 0.38321 0.38418 0.39270 0.39868 0.40246 0.41225 0.41633 0.42445 0.42497 0.42915 0.43316 0.44382 0.45243 0.45860 0.46781 0.48081 0.49011 0.49490 0.49795 0.50691 0.51057 0.51705 0.53092 0.53474 0.53812 0.54716 0.55664 0.57371 0.58923 0.59573 0.60083 0.60665 0.61104 0.62340 0.62729 0.63890 0.65357 0.65994 0.66251 0.67153 0.68674 0.69033 0.71572 0.72503 0.72657 0.73286 0.73803 0.75081 0.77077 0.78668 0.78767 0.80797 0.81095 0.82489 0.83136 0.84036 0.84682 0.85417 0.85790 0.87245 0.88552 0.89061 0.90297 0.91314 0.91877 0.93460 0.94468 0.95566 0.95869 0.97548 0.99242 0.99665 1.01366 1.02094 1.02973 1.03957 1.04585 1.05904 1.07139 1.08114 1.09702 1.10967 1.11488 1.12454 1.13246 1.15150 1.16355 1.18710 1.22025 1.23334 1.23995 1.30802 1.32966 1.34768 1.41689 1.43518 1.44364 1.53535 1.58690 1.66463 1.70206 1.72037 1.72772 5.13002 5.14656 5.24899 5.86158 5.89775 5.90687 7.38932 8.81760 22.26047 22.31029 22.43473 22.46997 22.50168 22.51530 22.53281 22.56687 22.57789 22.60550 22.61787 22.61997 22.64665 22.69235 22.70595 22.77234 31.44935 31.49781 31.50583 41.44135 41.51108 41.52382 41.53936 41.55699 191.62935 217.72194 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Cl S O O O O O N N 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 -0.060541 0.199606 -0.151308 -0.252124 -0.423841 -0.211467 -0.408116 -0.173941 -0.351671 -0.683053 -0.480573 -0.170252 0.100283 0.188255 -0.794525 0.345833 0.218834 -0.770643 0.108455 -0.381041 0.491152 -0.361699 -0.415609 -0.283544 -0.316289 0.361824 0.325099 0.307227 0.366323 0.274420 0.283286 0.264778 0.247974 0.220058 0.250369 0.304817 0.296502 0.284007 0.245304 0.388270 0.257791 0.359771 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl S O O O O O N N N C C C C C C C C C C C C C C C C -0.060541 0.199606 -0.151308 -0.252124 -0.035571 -0.211467 -0.048345 -0.173941 0.014652 -0.081734 -0.155474 0.136974 0.100283 0.188255 -0.236819 0.345833 0.218834 -0.037833 0.108455 -0.130672 0.491152 -0.077692 -0.170306 -0.283544 -0.058498 0.361824 0.00000 1.76341046e+00 -1.36174135e+00 -1.83375310e+00 3.11154378e+02 -1.33908707e+01 2.46569171e+02 -4.13681262e+01 -2.08428197e+00 1.68928117e+02 -5.3808 -3.9254 -0.0019 -0.0017 -0.0014 4.2159 8.4882 13.2352 19.7952 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.0463 13.1797 19.7925 32.8835 46.8267 62.7479 69.9058 77.7267 100.2996 112.9516 118.1147 137.8191 141.9292 152.1437 163.7749 170.5690 213.3350 240.3605 251.1317 261.6295 282.1298 287.8473 300.5274 327.5839 348.2503 351.8348 371.1299 389.2950 392.0357 432.0849 436.6049 452.6718 457.4621 477.8434 486.8470 497.5145 532.1135 542.1291 557.3756 589.7119 608.5976 623.0858 645.7705 656.9464 676.7613 693.1049 701.0511 721.1581 730.5076 735.5216 745.7806 787.3769 798.7199 806.3885 830.0048 846.4747 865.8228 876.6488 895.2123 925.9581 938.5428 955.0483 957.9832 993.7696 1022.7988 1023.9527 1027.1964 1063.2346 1095.4372 1103.0553 1113.2994 1129.3850 1154.4812 1170.6614 1174.8567 1179.2086 1198.0299 1206.3873 1213.8246 1227.3367 1246.0754 1247.9977 1257.4503 1289.8332 1301.3348 1302.9722 1330.1985 1332.4899 1379.9997 1397.8605 1402.3954 1416.8474 1419.2536 1459.7022 1463.1173 1469.3880 1485.8598 1583.6930 1614.8485 1625.0358 1630.5395 1641.0702 1646.6995 1736.7687 2963.7212 2975.0020 2994.2626 3044.1511 3044.9008 3060.8370 3079.8101 3133.5150 3147.1069 3165.2002 3177.6666 3399.5516 3448.0855 3498.1775 3510.4269 3574.0498 7.8243 9.0307 7.3964 6.9104 7.7148 6.7528 7.0286 9.3800 1.6336 9.5589 3.0837 5.6781 4.8478 5.7162 2.8456 5.6665 8.2810 4.4253 6.6460 5.6841 3.5415 4.0580 4.2940 1.7798 3.5500 6.3197 5.6275 6.1873 6.8475 4.3896 3.2870 4.9681 1.1269 4.6429 5.7014 6.0244 3.9597 3.8183 4.1344 4.3129 4.1677 1.6330 3.9114 5.6424 6.4860 4.1855 3.7091 4.1685 4.0998 5.6209 2.4273 7.9930 2.1493 1.4736 1.4959 1.6986 4.8839 2.8943 1.8914 3.2084 3.5289 1.7110 2.7884 3.7692 3.0600 1.4994 2.7550 2.7940 3.1570 1.8544 1.6669 1.5354 1.8240 1.4545 1.7170 1.3965 1.7697 1.7414 1.4964 1.6390 1.8219 1.5323 1.5432 1.4271 2.1141 2.4074 1.6006 1.6220 4.7512 4.7641 1.2181 2.9423 1.0955 1.0748 1.0780 2.2489 3.2981 6.1867 6.7575 7.7962 8.4256 1.1266 7.9886 12.7898 1.0841 1.0405 1.0604 1.0839 1.0972 1.1002 1.0897 1.0951 1.0897 1.0923 1.0959 1.0773 1.0463 1.0648 1.0639 1.0976 0.0003 0.0009 0.0017 0.0044 0.0100 0.0157 0.0202 0.0334 0.0097 0.0719 0.0253 0.0635 0.0575 0.0780 0.0450 0.0971 0.2221 0.1506 0.2470 0.2292 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