Gaussian 09 GINC-KIMIK2125 CBGUSER 000068881 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 325.6860999999998 0 1 AuxInfo=1/0/N:15,22,14,11,10,12,18,19,13,9,20,21,17,16,1,8,7,6,3,4,5,2/E:(19,20)/CRV:7.3,8.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:44ClSO1O1ONNNCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;;s2;;s6;s9;s10;s6s11;s7s9;s6;s14;s2;s5s16;s16;s17;s1s18;s8s19s20;s5;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s7;s15;s15;s15;s18;s19;s8;s8;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22770.inp" -scrdir="/scratch/" chk=000068881.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000068881 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 35 32 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 2 2 2 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 18 18 19 19 20 22 22 22 20 3 4 7 16 17 22 9 12 14 13 34 21 40 41 10 13 23 11 24 25 12 26 27 28 29 30 31 15 32 33 35 36 37 17 18 19 20 38 21 39 21 42 43 44 1.7275 1.4505 1.4505 1.7116 1.7677 1.3626 1.426 1.4695 1.4651 1.4579 1.4561 1.0276 1.413 1.0114 1.0112 1.5303 1.5233 1.0998 1.5248 1.0956 1.0968 1.5196 1.0965 1.0947 1.0945 1.0978 1.0953 1.0963 1.5192 1.0972 1.0957 1.0954 1.0944 1.0954 1.3855 1.386 1.3949 1.3948 1.0862 1.3949 1.0852 1.3949 1.0953 1.0951 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 3 3 3 4 4 7 17 9 9 12 2 2 13 21 21 40 6 6 6 10 10 13 9 9 9 11 11 24 10 10 10 12 12 26 6 6 6 11 11 28 7 7 7 9 9 30 6 6 6 15 15 32 14 14 14 35 35 36 2 2 17 5 5 16 16 16 20 17 17 21 1 1 18 8 8 19 5 5 5 42 42 43 2 2 2 2 2 2 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 4 7 16 7 16 16 22 12 14 14 13 34 34 40 41 41 10 13 23 13 23 23 11 24 25 24 25 25 12 26 27 26 27 27 11 28 29 28 29 29 9 30 31 30 31 31 15 32 33 32 33 33 35 36 37 36 37 37 17 18 18 16 19 19 20 38 38 21 39 39 18 21 21 19 20 20 42 43 44 43 44 44 120.2041 108.9703 107.9639 109.5701 106.949 101.5423 117.0202 104.9172 113.3357 111.4784 120.615 117.9089 116.1449 119.6859 120.297 120.0171 102.7357 113.3918 110.5748 111.7884 108.2807 109.796 105.3248 111.2136 112.3421 111.0469 109.2656 107.6693 105.1676 109.692 111.7986 110.7395 111.6108 107.8455 103.2875 112.9047 111.8564 110.272 109.6265 108.7776 111.0325 107.9987 110.2505 110.2012 109.7847 107.4927 111.1855 111.7907 109.6592 109.4892 107.4497 107.0892 111.4617 112.3026 109.709 108.627 107.5034 107.0271 120.2043 118.4781 121.3176 121.6368 119.0175 119.3458 119.3372 121.3641 119.2984 119.9986 123.3755 116.6259 118.5113 121.4901 119.9985 118.6786 121.3191 120.0023 111.6972 107.017 111.6837 106.7343 112.5608 106.7318 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 3 3 4 4 16 16 3 3 4 4 7 7 22 22 17 17 17 12 12 12 14 14 14 9 9 9 14 14 14 9 9 9 12 12 12 2 2 2 34 34 34 40 40 41 41 6 6 6 13 13 13 23 23 23 6 6 6 10 10 10 23 23 23 9 9 9 24 24 24 25 25 25 10 10 10 26 26 26 27 27 27 6 6 6 32 32 32 33 33 33 2 2 18 18 2 2 17 17 5 5 16 16 16 16 38 38 17 17 39 39 1 1 18 18 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 7 7 7 7 7 7 16 16 16 16 16 16 17 17 22 22 22 9 9 9 9 9 9 12 12 12 12 12 12 14 14 14 14 14 14 13 13 13 13 13 13 21 21 21 21 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 13 34 13 34 13 34 17 18 17 18 17 18 16 19 42 43 44 10 13 23 10 13 23 11 28 29 11 28 29 15 32 33 15 32 33 9 30 31 9 30 31 19 20 19 20 11 24 25 11 24 25 11 24 25 7 30 31 7 30 31 7 30 31 12 26 27 12 26 27 12 26 27 6 28 29 6 28 29 6 28 29 35 36 37 35 36 37 35 36 37 5 19 5 19 20 38 20 38 21 39 21 39 1 21 1 21 8 20 8 20 8 19 8 19 -53.765 153.0032 172.8584 19.6266 60.0048 -93.227 -175.4514 4.5129 -44.7825 135.1818 70.029 -110.0066 -179.9974 -0.0035 -63.5139 -179.9919 63.5404 41.7004 162.5233 -73.6615 163.5442 -75.6329 48.1823 -42.2113 -161.3064 75.6014 -165.2596 75.6452 -47.447 -179.5033 -56.7996 61.813 -61.4024 61.3013 179.914 148.8122 -90.2619 26.9148 -57.5065 63.4194 -179.4039 179.9658 -0.0445 0.0501 -179.9602 -24.5919 -144.9768 94.2571 -146.5091 93.106 -27.6601 92.4155 -27.9693 -148.7355 -174.5476 65.8332 -52.379 -58.9791 -178.5983 63.1895 61.2133 -58.406 -176.6182 -0.3826 118.7421 -121.6745 120.1119 -120.7634 -1.18 -121.2673 -2.1426 117.4408 25.3611 146.2609 -94.0013 -93.0612 27.8387 147.5764 146.7757 -92.3245 27.4133 -52.4769 69.6782 -171.4314 -176.4973 -54.3423 64.5481 67.5261 -170.3188 -51.4284 -0.0266 179.9795 -179.9899 0.0161 -179.9836 0.2242 -0.0197 -179.8119 -179.9984 -0.0108 -0.0044 179.9833 -179.9845 0.0114 -0.1879 179.808 179.9863 -0.0035 -0.0022 -179.992 0.0063 179.9958 -179.9895 0.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 251 264 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17020 NPrTT= 83962 LenC2= 14382 LenP2D= 43459. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 2.47D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00064 0.00124 0.00353 0.00454 0.00489 0.00510 0.00599 0.00932 0.01181 0.01520 0.01522 0.01541 0.01766 0.01806 0.01970 0.02017 0.02157 0.02158 0.02164 0.02182 0.02218 0.02278 0.02683 0.02792 0.03342 0.04259 0.04452 0.04823 0.04930 0.05069 0.05337 0.05602 0.05628 0.05642 0.05704 0.05872 0.06264 0.06313 0.06708 0.06888 0.07063 0.08283 0.08712 0.09095 0.09331 0.09499 0.10096 0.10282 0.10614 0.10748 0.10849 0.12464 0.12902 0.13873 0.14124 0.15833 0.15858 0.15973 0.15998 0.16002 0.16007 0.16016 0.16034 0.16041 0.16120 0.16327 0.18057 0.18568 0.20361 0.21099 0.21493 0.21929 0.22539 0.23446 0.24080 0.24438 0.24885 0.25013 0.25101 0.25547 0.26754 0.27609 0.28251 0.28594 0.29493 0.29900 0.30570 0.31605 0.32523 0.33545 0.33833 0.33913 0.33951 0.34079 0.34137 0.34139 0.34167 0.34186 0.34198 0.34202 0.34209 0.34256 0.34270 0.34300 0.34334 0.34522 0.35073 0.35254 0.35324 0.35520 0.36614 0.37981 0.41395 0.42902 0.43268 0.43431 0.43539 0.45729 0.45765 0.46446 0.46855 0.48168 0.48963 0.53534 0.57159 0.91589 RFO step: Lambda=-6.82420559D-09. 1 2 3 0.00172329 0.00000120 0.00000000 0.00000044 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 3.45683 3.07777 3.05973 3.48564 3.56761 2.64388 2.77394 2.82638 2.81028 2.78693 2.79963 1.95655 2.61415 1.92369 1.91869 2.93470 2.94347 2.10352 2.93014 2.08991 2.08272 2.91536 2.08847 2.08491 2.08798 2.11711 2.09877 2.08729 2.91113 2.12169 2.09270 2.08709 2.08758 2.08935 2.67643 2.65194 2.66339 2.64214 2.06944 2.69821 2.06813 2.69625 2.08923 2.07721 2.09173 2.11528 1.85042 1.82610 1.85798 1.91945 1.88398 2.06201 1.90652 2.02223 2.03283 2.01494 1.83894 2.01722 2.08946 2.11436 2.07925 1.84484 1.89464 1.93957 1.96118 1.92897 1.89464 1.80950 1.92225 1.94289 1.91774 1.98827 1.88273 1.78757 1.93113 1.97191 1.92023 1.96434 1.88779 1.80425 1.93934 1.94872 1.96780 1.92240 1.88202 1.90872 1.97774 1.88926 1.91282 1.88673 1.88627 1.96610 1.94432 1.88352 1.90417 1.90055 1.86170 1.92361 1.94457 1.92874 1.88690 1.89855 1.88004 2.10824 2.05420 2.11892 2.02594 2.17365 2.08307 2.07074 2.08152 2.13092 2.10494 2.10663 2.07157 2.08680 2.06418 2.13215 2.11286 2.11398 2.05632 1.93189 1.83412 1.93877 1.91610 1.92400 1.91706 -0.76010 -3.00807 -3.03419 1.00103 1.18881 -1.05916 2.96123 -0.24426 -1.02437 2.05333 0.99593 -2.20956 2.95846 -0.21836 -0.95626 -3.02378 1.18721 0.08963 2.19715 -2.00365 2.42725 -1.74841 0.33398 -0.48369 -2.59886 1.58240 -2.81588 1.35213 -0.74979 2.89518 -1.24157 0.79654 -1.10904 1.03739 3.07550 2.65086 -1.49279 0.59912 -1.47551 0.66403 2.75594 -3.13799 -0.00483 0.02059 -3.12944 0.33840 -1.71260 2.48310 -1.72522 2.50696 0.41947 2.43862 0.38762 -1.69987 3.02173 0.84391 -1.20812 -1.22746 2.87791 0.82588 0.91139 -1.26643 2.96472 -0.62275 1.42335 -2.74029 1.43139 -2.80569 -0.68614 -2.73721 -0.69110 1.42844 0.67895 2.77477 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0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00011 0.00004 0.00005 -0.00002 -0.00014 -0.00005 -0.00001 0.00000 0.00003 -0.00003 0.00002 0.00000 -0.00001 -0.00001 0.00003 -0.00001 0.00001 0.00000 -0.00006 0.00001 0.00005 0.00000 0.00002 -0.00002 -0.00005 0.00001 0.00004 -0.00001 0.00003 -0.00002 -0.00003 -0.00001 0.00003 -0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00004 0.00001 0.00114 0.00071 0.00114 0.00072 0.00115 0.00073 -0.00004 0.00007 -0.00002 0.00009 -0.00004 0.00007 0.00042 0.00044 -0.00037 -0.00035 -0.00035 -0.00019 -0.00024 -0.00023 -0.00017 -0.00022 -0.00020 0.00014 0.00016 0.00016 0.00009 0.00010 0.00010 -0.00043 -0.00048 -0.00046 -0.00038 -0.00043 -0.00041 -0.00200 -0.00192 -0.00192 -0.00166 -0.00158 -0.00158 -0.00001 -0.00002 0.00000 0.00000 0.00016 0.00018 0.00016 0.00023 0.00024 0.00023 0.00021 0.00022 0.00021 -0.00002 -0.00013 0.00002 -0.00007 -0.00018 -0.00003 -0.00005 -0.00016 -0.00001 -0.00008 -0.00006 -0.00007 -0.00010 -0.00008 -0.00009 -0.00013 -0.00012 -0.00012 -0.00004 -0.00002 -0.00005 -0.00006 -0.00004 -0.00007 -0.00005 -0.00004 -0.00006 0.00001 -0.00002 -0.00001 0.00004 0.00001 0.00002 0.00005 0.00002 0.00002 0.00016 0.00014 0.00004 0.00003 -0.00012 -0.00012 -0.00002 -0.00001 -0.00003 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00004 -0.00003 0.00002 0.00002 0.00003 0.00002 3.45691 3.07783 3.05966 3.48568 3.56767 2.64386 2.77395 2.82642 2.81026 2.78692 2.79950 1.95652 2.61416 1.92368 1.91868 2.93466 2.94348 2.10349 2.93015 2.08992 2.08273 2.91537 2.08847 2.08491 2.08798 2.11711 2.09876 2.08732 2.91115 2.12168 2.09269 2.08709 2.08759 2.08935 2.67641 2.65194 2.66340 2.64214 2.06944 2.69821 2.06813 2.69623 2.08922 2.07720 2.09172 2.11528 1.85042 1.82612 1.85797 1.91945 1.88396 2.06201 1.90653 2.02227 2.03280 2.01509 1.83893 2.01746 2.08945 2.11435 2.07926 1.84482 1.89461 1.93960 1.96116 1.92899 1.89465 1.80949 1.92225 1.94295 1.91773 1.98825 1.88272 1.78756 1.93114 1.97190 1.92025 1.96434 1.88778 1.80426 1.93935 1.94872 1.96778 1.92241 1.88201 1.90883 1.97777 1.88931 1.91281 1.88659 1.88623 1.96608 1.94432 1.88355 1.90414 1.90057 1.86170 1.92360 1.94456 1.92876 1.88689 1.89856 1.88004 2.10819 2.05422 2.11897 2.02594 2.17367 2.08305 2.07068 2.08153 2.13096 2.10493 2.10665 2.07155 2.08678 2.06417 2.13218 2.11285 2.11398 2.05632 1.93187 1.83411 1.93877 1.91610 1.92403 1.91707 -0.75896 -3.00736 -3.03305 1.00174 1.18996 -1.05843 2.96118 -0.24419 -1.02440 2.05342 0.99588 -2.20949 2.95888 -0.21792 -0.95663 -3.02413 1.18686 0.08944 2.19691 -2.00387 2.42708 -1.74863 0.33378 -0.48355 -2.59871 1.58256 -2.81580 1.35223 -0.74969 2.89475 -1.24205 0.79608 -1.10942 1.03696 3.07509 2.64886 -1.49471 0.59720 -1.47717 0.66245 2.75436 -3.13800 -0.00484 0.02059 -3.12944 0.33857 -1.71242 2.48326 -1.72499 2.50720 0.41970 2.43883 0.38784 -1.69966 3.02171 0.84378 -1.20810 -1.22753 2.87773 0.82584 0.91134 -1.26659 2.96471 -0.62283 1.42329 -2.74036 1.43130 -2.80577 -0.68623 -2.73734 -0.69122 1.42832 0.67891 2.77474 -1.40539 -1.37498 0.72085 2.82390 2.80163 -1.38573 0.71732 -0.98883 1.10583 -3.08787 3.12567 -1.06286 1.02663 1.10001 -3.08851 -0.99903 -0.11548 3.05939 3.09229 -0.01604 -3.06836 0.06980 0.00904 -3.13599 -3.10120 0.02918 0.00411 3.13449 3.14055 0.01004 0.00249 -3.12802 -3.13589 0.01387 0.01669 -3.11674 -0.00217 3.13125 3.12848 -0.02128 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000004 0.007268 0.001723 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.443223e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 2 2 2 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 18 18 19 19 20 22 22 22 20 3 4 7 16 17 22 9 12 14 13 34 21 40 41 10 13 23 11 24 25 12 26 27 28 29 30 31 15 32 33 35 36 37 17 18 19 20 38 21 39 21 42 43 44 1.8293 1.6287 1.6191 1.8445 1.8879 1.3991 1.4679 1.4957 1.4871 1.4748 1.4815 1.0354 1.3833 1.018 1.0153 1.553 1.5576 1.1131 1.5506 1.1059 1.1021 1.5427 1.1052 1.1033 1.1049 1.1203 1.1106 1.1045 1.5405 1.1228 1.1074 1.1044 1.1047 1.1056 1.4163 1.4033 1.4094 1.3982 1.0951 1.4278 1.0944 1.4268 1.1056 1.0992 1.1069 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 3 3 3 4 4 7 17 9 9 12 2 2 13 21 21 40 6 6 6 10 10 13 9 9 9 11 11 24 10 10 10 12 12 26 6 6 6 11 11 28 7 7 7 9 9 30 6 6 6 15 15 32 14 14 14 35 35 36 2 2 17 5 5 16 16 16 20 17 17 21 1 1 18 8 8 19 5 5 5 42 42 43 2 2 2 2 2 2 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 4 7 16 7 16 16 22 12 14 14 13 34 34 40 41 41 10 13 23 13 23 23 11 24 25 24 25 25 12 26 27 26 27 27 11 28 29 28 29 29 9 30 31 30 31 31 15 32 33 32 33 33 35 36 37 36 37 37 17 18 18 16 19 19 20 38 38 21 39 39 18 21 21 19 20 20 42 43 44 43 44 44 121.1965 106.0215 104.6278 106.4546 109.9765 107.9442 118.1448 109.2353 115.8653 116.4724 115.4476 105.3633 115.5781 119.717 121.1439 119.1321 105.7013 108.5551 111.1289 112.3671 110.5217 108.5546 103.6769 110.137 111.3196 109.8784 113.9194 107.8727 102.4201 110.6453 112.9823 110.0213 112.5483 108.1624 103.3761 111.1159 111.6534 112.7468 110.1456 107.8316 109.3614 113.316 108.2469 109.5967 108.1017 108.0755 112.6491 111.4015 107.9179 109.1007 108.8936 106.6677 110.2146 111.4158 110.5085 108.1112 108.779 107.7182 120.7933 117.6971 121.4053 116.078 124.5409 119.3509 118.6444 119.2623 122.0929 120.6041 120.7009 118.6919 119.565 118.2688 122.1632 121.0578 121.122 117.8185 110.6892 105.0875 111.0836 109.7846 110.237 109.8395 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 3 3 4 4 16 16 3 3 4 4 7 7 22 22 17 17 17 12 12 12 14 14 14 9 9 9 14 14 14 9 9 9 12 12 12 2 2 2 34 34 34 40 40 41 41 6 6 6 13 13 13 23 23 23 6 6 6 10 10 10 23 23 23 9 9 9 24 24 24 25 25 25 10 10 10 26 26 26 27 27 27 6 6 6 32 32 32 33 33 33 2 2 18 18 2 2 17 17 5 5 16 16 16 16 38 38 17 17 39 39 1 1 18 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 7 7 7 7 7 7 16 16 16 16 16 16 17 17 22 22 22 9 9 9 9 9 9 12 12 12 12 12 12 14 14 14 14 14 14 13 13 13 13 13 13 21 21 21 21 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 13 34 13 34 13 34 17 18 17 18 17 18 16 19 42 43 44 10 13 23 10 13 23 11 28 29 11 28 29 15 32 33 15 32 33 9 30 31 9 30 31 19 20 19 20 11 24 25 11 24 25 11 24 25 7 30 31 7 30 31 7 30 31 12 26 27 12 26 27 12 26 27 6 28 29 6 28 29 6 28 29 35 36 37 35 36 37 35 36 37 5 19 5 19 20 38 20 38 21 39 21 39 1 21 1 21 8 20 8 20 8 19 8 -43.5505 -172.3497 -173.8461 57.3546 68.114 -60.6852 169.6658 -13.995 -58.6923 117.6469 57.0623 -126.5985 169.5071 -12.511 -54.7896 -173.2496 68.0219 5.1354 125.8875 -114.8005 139.0714 -100.1765 19.1355 -27.7136 -148.9038 90.6649 -161.3382 77.4715 -42.9598 165.8814 -71.137 45.6382 -63.5435 59.4381 176.2132 151.8831 -85.5307 34.3269 -84.5403 38.0459 157.9035 -179.7934 -0.2767 1.1794 -179.3039 19.3891 -98.1247 142.2711 -98.848 143.6382 24.034 139.7229 22.209 -97.3952 173.1326 48.3526 -69.22 -70.3281 164.8919 47.3193 52.2188 -72.5612 169.8661 -35.681 81.5521 -157.0071 82.0129 -160.754 -39.3132 -156.8303 -39.5972 81.8436 38.901 158.9825 -80.5205 -78.7771 41.3044 161.8013 160.5245 -79.394 41.103 -56.6566 63.3603 -176.9213 179.085 -60.8981 58.8203 63.0235 -176.9596 -57.2413 -6.6253 175.2817 177.1726 -0.9204 -175.7968 4.006 0.5187 -179.6785 -177.6843 1.6722 0.2361 179.5927 179.9405 0.5758 0.1436 -179.2211 -179.6725 0.7954 0.9582 -178.5739 -0.1252 179.4066 179.2473 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.6860999999998 AuxInfo=1/0/N:15,22,14,11,10,12,18,19,13,9,20,21,17,16,1,8,7,6,3,4,5,2/E:(19,20)/CRV:7.3,8.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:44ClSO1O1ONNNCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;;s2;;s6;s9;s10;s6s11;s7s9;s6;s14;s2;s5s16;s16;s17;s1s18;s8s19s20;s5;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s7;s15;s15;s15;s18;s19;s8;s8;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.390729 0.000000 5.261493 1.450476 0.000000 6.366029 1.450454 2.514858 0.000000 5.879480 3.012070 4.405115 2.827262 0.000000 7.475846 5.171612 5.226724 6.321267 6.437325 0.000000 6.191502 1.711552 2.578243 2.587725 3.240405 3.772167 0.000000 3.043342 5.951718 6.539712 6.528224 4.791405 8.242287 6.516681 0.000000 7.277059 4.004651 4.276015 5.005734 5.300926 1.469502 2.456219 7.840123 0.000000 8.074307 4.244676 4.191393 5.113515 6.130210 2.343645 2.951008 8.952724 1.530276 0.000000 9.050958 5.717414 5.519911 6.633380 7.549764 2.340692 4.420697 10.072469 2.429019 1.524800 0.000000 8.866189 6.197838 6.161727 7.229269 7.598113 1.465066 4.748075 9.700592 2.326859 2.417964 1.519562 0.000000 5.886744 2.754649 3.158038 3.933732 4.118212 2.501493 1.456117 6.445446 1.523337 2.528405 3.725123 3.707346 0.000000 7.499016 5.882051 6.148546 7.014145 6.529601 1.457899 4.457432 7.898294 2.445848 3.679341 3.663593 2.415786 3.138458 0.000000 8.108067 7.199968 7.293073 8.412832 7.932122 2.456493 5.876400 8.708339 3.788505 4.770631 4.344916 2.912933 4.486600 1.519221 0.000000 3.979136 1.767709 2.609646 2.592974 2.399367 5.620887 2.695359 4.184042 4.704417 5.392769 6.762588 6.896987 3.205952 5.954473 7.182368 0.000000 4.516871 2.740198 3.887369 3.055891 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4.081856 0.000000 7.935464 4.421406 4.971837 5.192212 5.172767 2.122446 2.722508 8.114216 1.099753 2.146387 2.927942 2.689062 2.159806 2.633618 4.066864 5.087198 5.380546 5.827899 6.348168 6.731445 6.962731 6.027534 0.000000 8.720695 4.307943 4.439724 4.880161 6.040529 3.249785 3.011965 9.391441 2.180712 1.095630 2.173791 3.172465 3.067816 4.441183 5.627570 5.642531 6.278958 6.380599 7.498344 7.583584 8.078809 7.141390 2.325994 0.000000 7.562082 3.806580 3.422512 4.764046 6.147855 2.908238 2.914489 8.742677 2.195652 1.096839 2.152143 3.165027 2.607958 4.296815 5.303952 5.051056 6.004578 5.443457 7.141909 6.676982 7.434364 7.418002 3.030656 1.770019 0.000000 9.028161 6.012006 5.546667 7.009074 8.147167 2.877305 4.946005 10.366861 3.161239 2.157337 1.096502 2.165977 4.211869 4.247312 4.698232 7.068822 7.976965 7.285854 8.986672 8.379171 9.167805 9.320390 3.869424 2.902608 2.256514 0.000000 10.074773 6.396556 6.269979 7.143819 8.136004 3.256015 5.062445 10.988414 3.200338 2.182413 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0.09035 0.12973 0.17839 1.17427 0.81413 0.73335 0.63887 0.88116 0.80590 0.96983 0.10449 0.05739 0.25796 1.17427 0.81420 0.73572 0.59043 0.93540 0.85873 0.86625 0.16621 0.05677 0.14168 1.17420 0.81432 0.72623 0.68325 0.91235 0.88747 0.92995 0.20315 0.16140 0.23593 1.17411 0.81384 0.73064 0.56364 0.88583 0.89809 0.92214 0.15763 0.09492 0.12384 1.17434 0.81380 0.77603 0.23475 0.88075 0.83021 0.86817 0.02904 0.03695 -0.12471 1.17433 0.81395 0.75124 0.52503 0.83567 0.85800 0.94207 0.10483 0.01526 0.21196 1.17416 0.81405 0.73839 0.53444 0.88686 0.89024 0.91985 0.26202 0.17496 0.15426 1.17420 0.81394 0.72902 0.71594 0.92502 0.85884 0.86008 0.23929 0.13781 0.00363 1.17439 0.81388 0.76756 0.29331 0.81101 0.84790 0.91911 0.03900 -0.02462 -0.38359 1.17427 0.81429 0.74875 0.68466 0.92179 0.98563 0.76256 0.16563 0.21625 0.09070 0.52386 0.28151 0.51952 0.27095 0.51697 0.22218 0.51922 0.25011 0.51962 0.26966 0.52167 0.25194 0.52181 0.29815 0.52422 0.24883 0.51218 0.22166 0.52086 0.30121 0.52289 0.26027 0.48421 0.18533 0.51199 0.25419 0.51742 0.25273 0.51477 0.27099 0.50735 0.18347 0.51751 0.23129 0.49111 0.19030 0.49713 0.19333 0.51551 0.25304 0.51512 0.22415 0.51661 0.26264 1.9043 4.9530 7.4917 9.1806 -121.0513 -157.8160 -140.6884 13.2409 12.2063 -6.7646 18.8006 -17.9641 -0.8365 13.2409 12.2063 -6.7646 27.0824 42.9494 98.8382 -1.4156 36.9662 82.3267 23.1359 -9.7171 44.7558 1.2577 -7739.7713 -2943.9693 -1600.8832 161.4779 381.3869 70.7062 25.4258 256.6626 -14.3884 -1689.2491 -1538.4061 -733.1568 58.7889 79.8263 -56.7522 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.6860999999998 AuxInfo=1/0/N:15,22,14,11,10,12,18,19,13,9,20,21,17,16,1,8,7,6,3,4,5,2/E:(19,20)/CRV:7.3,8.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:44ClSO1O1ONNNCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;;s2;;s6;s9;s10;s6s11;s7s9;s6;s14;s2;s5s16;s16;s17;s1s18;s8s19s20;s5;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s7;s15;s15;s15;s18;s19;s8;s8;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.604554 0.000000 5.413525 1.628688 0.000000 6.569626 1.619137 2.829505 0.000000 6.035427 3.024484 4.542742 3.229350 0.000000 8.541022 5.265906 5.246488 6.501817 6.136387 0.000000 6.823297 1.844523 2.777259 2.777728 3.111653 3.778028 0.000000 3.038294 6.097916 6.685253 6.776327 4.931796 8.941409 6.971638 0.000000 8.256536 4.127682 4.341520 5.180010 5.136883 1.495656 2.480138 8.561588 0.000000 9.001912 4.482540 4.361959 5.343434 6.133892 2.430204 3.103691 9.648105 1.552979 0.000000 9.215509 5.428118 4.904607 6.501543 7.263022 2.377639 4.278803 10.191246 2.440227 1.550562 0.000000 9.473264 6.141110 5.819142 7.330199 7.439263 1.487138 4.767511 10.193723 2.431895 2.411076 1.542744 0.000000 6.749100 2.818770 3.129394 4.119898 3.976352 2.479081 1.481499 7.100943 1.557620 2.584364 3.365133 3.569241 0.000000 9.130787 6.194201 6.421103 7.375844 6.398833 1.474779 4.601290 9.130003 2.517244 3.680229 3.742615 2.518305 3.402296 0.000000 9.419709 7.304859 7.350947 8.622755 7.499176 2.509557 5.884024 9.524134 3.865837 4.892749 4.533213 3.092721 4.541675 1.540503 0.000000 4.099890 1.887898 2.787435 2.876518 2.388615 5.912930 3.018632 4.213823 5.074076 5.838033 6.616854 7.015770 3.550295 6.567211 7.454295 0.000000 4.640907 2.882324 4.108802 3.449067 1.399078 6.359008 3.515423 3.731627 5.527501 6.511645 7.425982 7.629571 4.120390 6.728633 7.638437 1.416306 0.000000 2.797324 2.827787 2.989745 3.896528 3.694916 6.494153 4.109215 3.733076 5.874562 6.566074 7.078783 7.489466 4.320111 7.214585 7.883751 1.403345 2.459003 0.000000 4.125262 4.190167 5.219365 4.742418 2.485944 7.313061 4.854533 2.447522 6.667546 7.754773 8.558211 8.631481 5.256134 7.531431 8.251863 2.439097 1.409404 2.838635 0.000000 1.829277 4.135189 4.379809 5.061821 4.206549 7.412349 5.280113 2.447390 6.938438 7.782753 8.242800 8.490987 5.394146 7.949284 8.461889 2.409435 2.811685 1.398159 2.444560 0.000000 2.802542 4.715402 5.355702 5.445340 3.775075 7.822851 5.629501 1.383350 7.329049 8.352146 8.954866 9.054393 5.835563 8.132459 8.669127 2.830539 2.464578 2.472747 1.427830 1.426795 0.000000 6.927169 4.455174 6.000797 4.385885 1.467907 7.160602 4.398527 5.202404 6.213281 7.289795 8.480525 8.527276 5.227189 7.181742 8.260298 3.727995 2.459604 4.913164 2.905996 5.131792 4.331480 0.000000 8.832911 4.478963 5.028621 5.292470 4.928895 2.162481 2.652219 8.783236 1.113136 2.205183 3.329935 3.157480 2.183735 2.586252 4.107194 5.380904 5.579089 6.366935 6.725929 7.371925 7.571709 5.805472 0.000000 10.025125 5.253851 5.294611 5.884956 6.670724 3.007045 3.761419 10.513684 2.194852 1.105933 2.189406 2.831366 3.456121 3.982833 5.266440 6.677017 7.229123 7.517152 8.503974 8.731873 9.214812 7.699190 2.358244 0.000000 8.604060 3.780881 3.587761 4.508532 5.818611 3.320831 2.716355 9.372122 2.207031 1.102127 2.237117 3.391345 2.629037 4.608341 5.828784 5.354711 6.150206 6.080489 7.457617 7.383287 8.029661 7.053564 2.812531 1.784917 0.000000 8.418316 5.075284 4.277118 6.282503 7.168505 2.778060 4.253470 9.657634 2.865685 2.198645 1.105170 2.183790 3.284430 4.222140 4.846273 6.170640 7.128016 6.439596 8.202185 7.597160 8.439326 8.481132 3.916745 3.089877 2.485364 0.000000 10.153620 6.263246 5.649141 7.206987 8.229573 3.353599 5.176920 11.240243 3.412621 2.226517 1.103289 2.214200 4.407954 4.598344 5.305796 7.580671 8.429748 8.027634 9.596978 9.230595 9.989341 9.441633 4.165046 2.456823 2.766306 1.788520 0.000000 9.487633 6.764690 6.271337 8.073051 8.105745 2.148564 5.549476 10.380124 3.347223 3.393814 2.217902 1.104912 4.225979 2.946121 2.955802 7.476052 8.143723 7.770751 9.036924 8.686839 9.314138 9.218173 4.136551 3.896204 4.268771 2.457962 2.724151 0.000000 10.524922 6.937973 6.739126 7.996333 8.061183 2.167083 5.417405 11.094978 2.973264 2.826957 2.196752 1.120326 4.355692 2.712576 3.301175 7.886934 8.401339 8.466406 9.431152 9.471645 9.955568 9.046617 3.374623 2.805985 3.897704 3.095422 2.461643 1.798355 0.000000 6.346480 3.303557 3.752552 4.660324 3.716808 2.631077 2.175043 6.428221 2.195470 3.523419 4.125302 3.963687 1.110622 3.143820 4.112912 3.426706 3.753613 4.135816 4.688467 4.978753 5.258000 4.854724 2.600905 4.332271 3.716520 4.016026 5.214523 4.465973 4.748479 0.000000 6.319540 2.802262 2.510236 4.268052 4.613742 2.775857 2.107038 7.145314 2.171479 2.707292 3.092319 3.543653 1.104548 3.948882 4.856878 3.581880 4.470996 4.032871 5.547910 5.183621 5.879931 5.973382 3.079322 3.758651 2.584932 2.663658 4.110013 4.014959 4.500190 1.792972 0.000000 10.151809 6.813660 7.133746 7.834070 6.920763 2.154984 5.084978 10.032315 2.903526 3.841987 4.030780 2.817606 4.085339 1.122750 2.183041 7.343681 7.432540 8.110499 8.298066 8.890659 9.015514 7.593412 2.645028 3.823382 4.848567 4.743066 4.709171 3.403629 2.552496 3.979419 4.729548 0.000000 8.582096 5.771014 6.228561 6.914299 5.535761 2.099105 4.206829 8.287738 2.651295 4.086434 4.442659 3.438620 3.145869 1.107410 2.168947 5.929812 5.906784 6.657150 6.640344 7.295649 7.325614 6.213363 2.499926 4.441120 4.857896 4.816483 5.390314 3.904521 3.727565 2.619465 3.883349 1.788899 0.000000 7.097204 2.342257 3.625133 2.894603 2.416782 4.229279 1.035361 6.795301 2.957710 3.792634 5.066021 5.368620 2.142731 4.759060 6.095942 3.123986 3.182973 4.402607 4.506424 5.415519 5.500647 3.532878 2.746394 4.261255 3.531752 5.159147 5.964394 6.190683 5.904383 2.453578 2.993438 5.147744 4.173150 0.000000 8.552034 7.022795 6.960142 8.452269 7.292614 2.752494 5.817646 8.797341 4.080718 5.155280 4.707638 3.424448 4.401664 2.183743 1.104441 6.983010 7.233237 7.243415 7.739006 7.732118 7.999527 8.124094 4.507833 5.727285 5.968646 4.766390 5.566188 3.095899 3.930563 3.845329 4.552630 3.104919 2.527534 6.097833 0.000000 10.141864 7.930337 7.812296 9.249078 8.409479 2.822045 6.508356 10.465743 4.277488 4.998562 4.357922 2.833617 5.141989 2.199155 1.104702 8.239383 8.541777 8.619470 9.213318 9.268642 9.583505 9.235107 4.613393 5.295851 5.996926 4.728816 4.946367 2.464376 2.869278 4.894059 5.322431 2.542410 3.099803 6.825366 1.788494 0.000000 9.986895 8.047083 8.237885 9.312470 7.867560 3.459559 6.585440 9.810020 4.681088 5.801120 5.565160 4.108467 5.331685 2.188384 1.105637 8.060862 8.071819 8.535353 8.579000 8.998711 9.051728 8.457109 4.713965 6.073038 6.746841 5.931529 6.311910 4.010822 4.146497 4.777832 5.768651 2.515662 2.494757 6.649784 1.796781 1.785002 0.000000 2.957908 2.907123 2.459482 4.056411 4.549341 6.473176 4.288928 4.631334 5.893012 6.367856 6.724705 7.283401 4.396152 7.371590 8.000598 2.161258 3.442114 1.095103 3.933456 2.186563 3.473536 5.860700 6.537703 7.372239 5.812608 5.966803 7.600501 7.501763 8.308040 4.403158 3.849015 8.284055 6.965447 4.806436 7.335501 8.621876 8.758678 0.000000 4.978639 5.062547 6.217945 5.454701 2.769679 7.881719 5.524438 2.676463 7.254304 8.430154 9.299885 9.267338 5.950550 7.923439 8.636042 3.438176 2.181553 3.932913 1.094407 3.434517 2.176433 2.602955 7.169633 9.099812 8.197402 9.029660 10.349278 9.701284 9.994937 5.306202 6.378847 8.621078 6.947603 5.005025 8.181136 9.651957 8.835606 5.027788 0.000000 2.554299 6.649097 7.025417 7.397428 5.822222 9.437282 7.620564 1.017971 9.139005 10.173305 10.598336 10.620136 7.659483 9.681065 9.969907 4.795411 4.546023 4.039612 3.365849 2.647018 2.084722 6.188760 9.455684 11.092781 9.884425 9.979948 11.631035 10.719484 11.570282 7.004768 7.575968 10.636824 8.900173 7.548835 9.164516 10.867432 10.289240 4.768947 3.690134 0.000000 4.045987 6.691107 7.442522 7.258803 5.080232 9.404227 7.434967 1.015325 9.015426 10.179755 10.798159 10.723701 7.611923 9.461120 9.865159 4.822901 4.068943 4.563848 2.668775 3.372032 2.096992 5.060458 9.125826 10.986957 9.945223 10.339089 11.863757 10.947517 11.569447 6.881569 7.779817 10.310422 8.546708 7.127244 9.190555 10.856089 10.050710 5.528593 2.464656 1.753136 0.000000 6.851590 4.879474 6.403074 4.592715 2.126913 8.152068 5.171251 4.961999 7.172100 8.170654 9.361148 9.495778 6.090994 8.237893 9.291259 4.007441 2.731821 5.057627 2.884230 5.124942 4.223965 1.105571 6.819560 8.607192 7.833695 9.292885 10.310539 10.170231 10.055791 5.757290 6.734790 8.678926 7.277112 4.383282 9.097442 10.266684 9.502712 6.034464 2.461582 5.943076 4.747577 0.000000 7.916715 4.742825 6.347286 4.464192 2.050123 7.173838 4.417637 6.299745 6.126341 7.124515 8.432122 8.496022 5.362806 7.160691 8.360565 4.424836 3.328061 5.721198 3.973661 6.099823 5.393719 1.099210 5.557807 7.382384 6.908218 8.562425 9.331798 9.283276 8.898474 5.124297 6.215435 7.415916 6.228324 3.441672 8.366958 9.298247 8.534955 6.584758 3.697379 7.282481 6.151785 1.803674 0.000000 6.983284 5.121967 6.573003 5.308002 2.132829 7.131783 4.886047 4.983760 6.379664 7.618469 8.712046 8.567541 5.442788 6.955614 7.898095 4.177530 2.831209 5.229632 2.911268 5.253947 4.291541 1.106895 5.952735 8.043244 7.522862 8.724926 9.718617 9.187567 9.073284 4.861915 6.224295 7.393493 5.913157 4.030644 7.738929 8.929063 7.975426 6.230201 2.354587 5.986237 4.717050 1.814968 1.805367 0.000000 0.3072334 0.1158542 0.1108657 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= 267 268 268 268 268 MxSgAt= 44 MxSgA2= 44. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17020 NPrTT= 83962 LenC2= 14094 LenP2D= 42300. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 3.27D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 263 263 263 263 263 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1792.39133398181 -1792.43574336794 -0.044409386124 -1792.88763267273 -0.451889304793 -1792.96389288774 -0.076260215013 -1793.08351491726 -0.119622029520 -1793.08685447639 -0.003339559127 -1793.08820682102 -0.001352344631 -1793.08848197156 -0.000275150539 -1793.08850615123 -0.000024179670 -1793.08850792228 -0.000001771056 -1793.08859187935 -0.000083957065 -1793.08859250826 -0.000000628916 -1793.08859231765 0.000000190615 -1793.08859258164 -0.000000263988 -1793.08859258747 -0.000000005833 -1793.08859258846 -0.000000000989 -1793.08859258851 -0.000000000050 -1793.08859258857 -0.000000000057 -1793.08859258852 0.000000000051 -1793.08859259 19 1.788759298558e+03 -8.715377393435e+03 2.886124370745e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785189108. IVT= 257758 IEndB= 257758 NGot= 4160749568 MDV= 3386654341 LenX= 3386654341 LenY= 3386575500 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.49212803e-01 1.94865043e+00 2.94745254e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 17 16 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011079223 0.033253795 -0.027688325 -0.010977348 0.086438550 0.091477691 -0.051435857 0.027529638 -0.166737914 0.059583414 -0.158485370 0.049861696 -0.022082535 -0.020902591 -0.002788956 0.004648850 0.008957130 0.003022666 -0.032599045 -0.006836059 0.022068190 -0.014430563 -0.013486975 -0.008006546 0.002336060 -0.007827184 -0.018537261 0.002574786 -0.015465353 -0.003234178 -0.013163209 -0.006341615 -0.008522387 -0.008578286 -0.001044055 -0.012613012 0.005765229 0.006029529 0.005055028 0.006561255 0.013652219 -0.008339584 -0.001900704 0.009153430 0.004399838 0.005332885 0.014363970 -0.008976471 0.022222918 0.012873403 0.019889552 0.005780892 0.010108682 -0.002408788 0.002818957 0.004280960 0.000263802 -0.016832999 -0.025660115 0.005303713 0.032047917 0.033045810 0.014047288 0.000476373 -0.012462411 0.019125605 0.000700741 -0.003501187 0.015187343 0.003453245 -0.005063450 0.000465643 0.007087522 -0.000566114 -0.000472739 -0.002737771 0.001227099 -0.003725286 -0.006074957 -0.002983274 0.000583500 -0.001336879 0.007204727 0.001032970 -0.004678111 -0.000192119 0.014069656 0.003293178 0.012158373 0.004905427 -0.002178312 -0.000333564 -0.005855357 -0.003546782 -0.006421000 0.014120775 0.007585779 -0.000721995 -0.000242952 0.006564644 -0.002661164 -0.005931109 0.001093901 -0.000070245 -0.005792152 -0.006133915 -0.000979952 -0.000136229 0.001188047 0.005730953 0.004575022 -0.003905774 -0.003696785 -0.004401484 0.000384037 -0.002461607 0.003953809 0.001976077 0.003967616 -0.002405970 0.001956116 0.000756838 0.002360591 0.007538329 0.003863410 -0.000670939 -0.003819468 -0.005192032 -0.000962593 0.002362141 0.008760085 0.002680429 0.166737914 0.026425181 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1793.17624946089 -1793.17627223861 -0.000022777725 -1793.17626896763 0.000003270980 -1793.17627249482 -0.000003527193 -1793.17647142913 -0.000198934310 -1793.17647174247 -0.000000313332 -1793.17647122471 0.000000517756 -1793.17647200967 -0.000000784955 -1793.17647207454 -0.000000064877 -1793.17647207610 -0.000000001560 -1793.17647207662 -0.000000000514 -1793.17647207662 -0.000000000005 -1793.17647207668 -0.000000000055 -1793.17647208 13 1.786302308518e+03 -8.555258743104e+03 2.808029908234e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785189108. IVT= 257758 IEndB= 257758 NGot= 4160749568 MDV= 3386654341 LenX= 3386654341 LenY= 3386575500 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= 39340 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.719077 -88.292495 -18.823817 -18.750476 -18.749124 -14.037123 -14.018093 -13.978256 -10.001525 -9.991962 -9.975435 -9.974752 -9.948552 -9.939707 -9.934618 -9.924008 -9.921116 -9.917454 -9.909585 -9.885319 -9.881542 -9.880683 -9.197959 -7.882790 -7.023605 -7.010109 -7.009672 -5.902407 -5.900809 -5.900534 -1.000084 -0.963947 -0.879035 -0.866777 -0.841759 -0.818408 -0.810639 -0.781582 -0.713492 -0.709519 -0.703246 -0.673320 -0.655209 -0.647151 -0.626383 -0.591483 -0.580365 -0.556307 -0.549753 -0.515669 -0.514163 -0.511717 -0.497978 -0.477679 -0.453482 -0.451136 -0.439815 -0.438647 -0.429967 -0.426282 -0.423906 -0.418580 -0.404073 -0.398414 -0.389297 -0.386003 -0.378176 -0.371718 -0.362902 -0.353452 -0.343724 -0.339940 -0.336916 -0.334716 -0.317829 -0.309855 -0.307960 -0.305205 -0.291750 -0.289286 -0.288874 -0.283014 -0.276880 -0.272640 -0.244248 -0.233515 -0.229274 -0.225592 -0.221552 -0.212272 -0.198049 -0.153434 -0.072905 -0.063493 -0.053947 -0.029604 -0.010276 0.000585 0.024775 0.039398 0.045747 0.067828 0.081199 0.085557 0.088915 0.090379 0.093998 0.107284 0.111768 0.115564 0.116724 0.119855 0.129376 0.139954 0.140486 0.143752 0.148854 0.150298 0.155931 0.161835 0.169036 0.171935 0.177171 0.182196 0.184972 0.189255 0.200063 0.204215 0.211177 0.212543 0.215818 0.223199 0.226349 0.226922 0.234250 0.244415 0.248693 0.253665 0.259994 0.266469 0.275764 0.280317 0.292048 0.294254 0.306221 0.313087 0.314497 0.322469 0.326913 0.333635 0.342728 0.346085 0.351173 0.355011 0.367312 0.369718 0.376353 0.383857 0.387391 0.391523 0.402884 0.408745 0.411578 0.418474 0.428412 0.438672 0.439623 0.446723 0.454987 0.464685 0.472365 0.476079 0.486885 0.487253 0.493406 0.506749 0.512485 0.517940 0.526007 0.548539 0.556435 0.582450 0.587502 0.589033 0.599160 0.621157 0.631212 0.637545 0.664067 0.675027 0.683194 0.697087 0.705968 0.719981 0.737145 0.753179 0.768248 0.778996 0.788214 0.805856 0.814366 0.827853 0.837524 0.851051 0.866589 0.875411 0.877596 0.893192 0.907984 0.913847 0.915132 0.942269 0.953123 0.959728 0.981346 0.989842 0.996804 1.003942 1.019677 1.032574 1.042963 1.055367 1.062200 1.068717 1.073394 1.090984 1.103807 1.113875 1.125558 1.134131 1.139685 1.157699 1.163804 1.168991 1.182162 1.204303 1.211346 1.218760 1.248568 1.295122 1.312331 1.340278 1.367089 1.401981 1.429774 1.448372 1.464157 1.582234 1.615175 1.776901 5.093391 5.117014 5.144474 5.863457 5.898380 5.910536 7.416254 8.817064 22.236842 22.480901 22.490000 22.517630 22.549845 22.568698 22.577585 22.626617 22.639935 22.660300 22.666290 22.675280 22.687108 22.767112 31.457312 31.467138 31.557336 41.452962 41.469881 41.536994 191.660032 217.719699 137.016906 121.098430 29.116326 29.118735 29.118787 22.046583 22.047295 22.048897 15.956164 15.956776 15.955416 15.958293 15.952299 15.953852 15.953839 15.959353 15.957430 15.959332 15.958783 15.957645 15.957259 15.957016 21.398315 18.408470 20.479537 20.497010 20.498176 17.470751 17.476833 17.477543 2.532286 2.570559 1.849122 2.848621 1.674706 1.968479 2.006254 2.327487 1.660050 1.559777 1.937584 1.647958 1.882754 1.524636 2.133345 1.536463 1.613072 1.895427 1.561612 1.574125 1.380013 1.361685 1.370668 1.735239 1.822125 1.512208 1.356328 1.300545 1.512611 1.132964 1.298240 1.502219 1.590609 1.077171 1.557852 1.562862 1.824346 1.450799 1.213951 1.782194 1.277240 1.230220 1.418366 1.247370 2.087576 1.229133 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 0.74383 1.22402 0.97469 1.01016 1.08738 0.93263 1.80065 1.79633 1.79047 0.22767 0.22805 0.22830 0.89436 0.83901 0.76643 0.92959 0.84898 0.73082 0.74104 1.22737 0.97792 1.00500 1.13705 0.60008 1.79636 1.79703 1.79705 0.20957 0.20857 0.20883 0.68908 0.70549 0.70268 0.46414 0.36673 0.38289 1.13284 0.85891 0.97799 1.01286 1.17509 1.21452 0.87906 0.48154 0.49470 0.32116 1.13288 0.85888 0.98092 1.01713 1.18055 0.88252 1.19641 0.47340 0.31132 0.48474 1.13230 0.85940 0.94038 0.90793 1.19661 1.24086 0.99947 0.41287 0.41741 0.18544 1.15936 0.83094 0.82522 0.75346 1.00488 1.00904 1.00677 0.18380 0.18990 0.15661 1.15967 0.83062 0.84871 0.87473 0.93591 1.09514 0.91931 0.30177 0.33327 0.20140 1.15902 0.83141 0.81198 0.75614 1.06415 1.08818 1.00670 0.34406 0.37270 0.25134 1.17443 0.81406 0.73454 0.56755 0.84380 0.80166 0.92118 0.01054 0.01103 0.13605 1.17429 0.81422 0.72470 0.64432 0.89528 0.89407 0.87329 0.16074 0.14319 0.13598 1.17429 0.81424 0.72454 0.63352 0.90452 0.85992 0.89545 0.22575 0.10598 0.13877 1.17437 0.81425 0.73420 0.61847 0.83025 0.91771 0.87223 0.09396 0.16840 0.14193 1.17438 0.81411 0.73790 0.63892 0.84219 0.81519 0.96347 0.08264 0.10393 0.26369 1.17435 0.81427 0.73520 0.60751 0.93397 0.86735 0.82131 0.18513 0.07741 0.11239 1.17425 0.81434 0.72586 0.68633 0.92028 0.86690 0.91961 0.23225 0.13851 0.21616 1.17432 0.81390 0.73113 0.63352 0.84704 0.84905 0.90944 0.14925 0.11711 0.09300 1.17444 0.81390 0.77466 0.29535 0.86848 0.83014 0.83726 0.00944 0.05503 -0.12267 1.17437 0.81400 0.75447 0.53873 0.84090 0.82281 0.95673 0.06257 0.06794 0.19789 1.17421 0.81415 0.73712 0.53587 0.88478 0.87070 0.91180 0.23795 0.20557 0.13789 1.17436 0.81398 0.72890 0.73416 0.90455 0.86460 0.79889 0.20372 0.18500 -0.04589 1.17441 0.81399 0.76846 0.29573 0.81764 0.82263 0.92238 0.03746 0.04815 -0.39253 1.17436 0.81430 0.74936 0.69236 0.92139 0.97381 0.73777 0.18275 0.19594 0.08583 0.51876 0.27612 0.51541 0.27925 0.51091 0.22219 0.51338 0.25993 0.51422 0.26163 0.51789 0.25411 0.51237 0.31255 0.51404 0.26002 0.50776 0.21443 0.51149 0.30819 0.51780 0.27839 0.48945 0.19383 0.50876 0.26587 0.51262 0.26183 0.51002 0.28328 0.49985 0.18525 0.51260 0.24389 0.48563 0.18705 0.49411 0.19038 0.51035 0.25279 0.51173 0.23383 0.51200 0.26732 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 Cl S O O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.053367 0.983127 -0.548680 -0.518759 -0.292667 -0.119966 -0.500529 -0.685691 -0.014842 -0.460073 -0.476985 -0.365752 -0.436415 -0.328896 -0.694493 -0.317764 0.463991 -0.230405 -0.510047 -0.362270 0.691680 -0.527867 0.205114 0.205334 0.266905 0.226685 0.224147 0.227999 0.175078 0.225938 0.277802 0.180318 0.203812 0.316719 0.225373 0.225548 0.206701 0.314894 0.243509 0.327320 0.315502 0.236854 0.254438 0.220683 0.00000 1.20967536e+00 2.19498312e+00 2.98323025e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0747 5.5791 7.5826 9.9033 -113.2640 -161.3539 -140.2151 14.3105 14.1231 -6.1317 25.0137 -23.0763 -1.9374 14.3105 14.1231 -6.1317 34.8381 46.3136 129.5694 -3.5304 61.5421 81.1983 7.0757 -9.7009 47.6840 -0.0899 -8507.1400 -2649.9295 -2067.5951 214.3536 739.7059 -87.1558 11.5963 580.5831 -12.5356 -1781.2936 -1824.3105 -754.2265 52.3092 186.5567 -109.6776 0 -1793.1764721 6.2E-9 8.654E-6 18.5970536,-17.1566371,-1.4404166,10.639511,10.5001778,-4.5587428 C01 [X(C14H22Cl1N3O3S1)] 1.2096754 2.1949831 2.9832302 @ -0.000000090 0.000007471 -0.000010564 0.000029980 -0.000028733 -0.000013317 -0.000002931 0.000002053 -0.000004049 -0.000005105 0.000020350 0.000001109 0.000011451 -0.000004013 -0.000010298 -0.000008898 -0.000002343 -0.000008692 -0.000045448 0.000021795 0.000015860 0.000001614 0.000009092 -0.000000967 -0.000004010 -0.000007494 -0.000001015 0.000006739 -0.000000785 0.000006601 -0.000001127 0.000004393 0.000002011 0.000006122 -0.000005572 0.000004590 0.000028906 -0.000030857 0.000009086 0.000004467 -0.000003065 0.000004385 -0.000004397 0.000001839 -0.000000432 0.000010617 0.000012232 0.000005297 -0.000013516 -0.000003071 0.000007503 -0.000003589 0.000001438 -0.000007717 0.000001690 0.000004759 -0.000001080 -0.000002928 -0.000003135 0.000015836 -0.000002793 0.000001235 -0.000009342 0.000001713 0.000011096 0.000004025 0.000001308 -0.000003004 -0.000000927 0.000001634 -0.000004502 0.000003317 0.000002364 -0.000003450 0.000000920 -0.000000332 -0.000005331 0.000000649 0.000001699 -0.000005552 0.000003443 -0.000001916 -0.000004100 0.000001305 -0.000002617 -0.000004881 0.000001660 -0.000006637 0.000008520 0.000000350 -0.000003034 0.000000917 -0.000000686 -0.000000582 -0.000000846 -0.000001137 -0.000002554 -0.000003167 -0.000000507 0.000009419 0.000001584 -0.000002506 -0.000002592 -0.000002490 -0.000000736 -0.000001368 -0.000006273 -0.000000527 -0.000002449 -0.000002273 -0.000001167 -0.000000600 -0.000000049 0.000000228 0.000001455 0.000005673 -0.000002781 -0.000003249 0.000003796 -0.000003661 -0.000002808 0.000004873 -0.000002843 0.000000961 0.000002856 -0.000001030 0.000001987 0.000005002 0.000000020 0.000001443 0.000004011 -0.000002216 325.6860999999998 AuxInfo=1/0/N:15,22,14,11,10,12,18,19,13,9,20,21,17,16,1,8,7,6,3,4,5,2/E:(19,20)/CRV:7.3,8.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:44ClSO1O1ONNNCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;;s2;;s6;s9;s10;s6s11;s7s9;s6;s14;s2;s5s16;s16;s17;s1s18;s8s19s20;s5;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s7;s15;s15;s15;s18;s19;s8;s8;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000068881 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C14H22ClN3O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 325.6860999999998 0 1 AuxInfo=1/0/N:15,22,14,11,10,12,18,19,13,9,20,21,17,16,1,8,7,6,3,4,5,2/E:(19,20)/CRV:7.3,8.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:44ClSO1O1ONNNCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;;s2;;s6;s9;s10;s6s11;s7s9;s6;s14;s2;s5s16;s16;s17;s1s18;s8s19s20;s5;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s7;s15;s15;s15;s18;s19;s8;s8;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31490.inp" -scrdir="/scratch/" chk=000068881-Freq.chk nprocshared=8 mem=31GB #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 000068881 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 35 32 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000242 0.000057 0.076100 0.025733 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.381060e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2167.7500215105 280 640 280 92 92 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.6860999999998 AuxInfo=1/0/N:15,22,14,11,10,12,18,19,13,9,20,21,17,16,1,8,7,6,3,4,5,2/E:(19,20)/CRV:7.3,8.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:44ClSO1O1ONNNCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;;s2;;s6;s9;s10;s6s11;s7s9;s6;s14;s2;s5s16;s16;s17;s1s18;s8s19s20;s5;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s7;s15;s15;s15;s18;s19;s8;s8;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.604554 0.000000 5.413526 1.628688 0.000000 6.569627 1.619138 2.829506 0.000000 6.035427 3.024484 4.542743 3.229351 0.000000 8.541022 5.265905 5.246489 6.501818 6.136388 0.000000 6.823297 1.844522 2.777259 2.777729 3.111653 3.778028 0.000000 3.038295 6.097916 6.685254 6.776327 4.931796 8.941410 6.971637 0.000000 8.256536 4.127682 4.341519 5.180010 5.136884 1.495656 2.480138 8.561588 0.000000 9.001913 4.482540 4.361960 5.343435 6.133893 2.430204 3.103692 9.648105 1.552979 0.000000 9.215509 5.428118 4.904607 6.501544 7.263023 2.377640 4.278803 10.191246 2.440227 1.550563 0.000000 9.473265 6.141110 5.819142 7.330200 7.439264 1.487139 4.767511 10.193723 2.431896 2.411076 1.542744 0.000000 6.749100 2.818769 3.129393 4.119898 3.976352 2.479082 1.481498 7.100942 1.557620 2.584364 3.365133 3.569242 0.000000 9.130788 6.194201 6.421103 7.375845 6.398833 1.474778 4.601290 9.130004 2.517244 3.680229 3.742615 2.518306 3.402296 0.000000 9.419709 7.304859 7.350947 8.622755 7.499176 2.509556 5.884024 9.524135 3.865836 4.892748 4.533212 3.092721 4.541675 1.540503 0.000000 4.099890 1.887898 2.787435 2.876519 2.388615 5.912930 3.018632 4.213822 5.074076 5.838033 6.616855 7.015770 3.550295 6.567211 7.454295 0.000000 4.640908 2.882323 4.108802 3.449067 1.399078 6.359008 3.515422 3.731628 5.527500 6.511645 7.425982 7.629571 4.120389 6.728633 7.638437 1.416306 0.000000 2.797325 2.827786 2.989745 3.896528 3.694916 6.494153 4.109214 3.733076 5.874561 6.566074 7.078783 7.489466 4.320110 7.214584 7.883751 1.403344 2.459003 0.000000 4.125262 4.190166 5.219365 4.742418 2.485944 7.313061 4.854532 2.447522 6.667546 7.754773 8.558211 8.631481 5.256134 7.531431 8.251863 2.439096 1.409404 2.838635 0.000000 1.829277 4.135188 4.379810 5.061821 4.206549 7.412349 5.280113 2.447390 6.938438 7.782753 8.242800 8.490986 5.394146 7.949284 8.461889 2.409435 2.811686 1.398159 2.444560 0.000000 2.802542 4.715402 5.355702 5.445340 3.775076 7.822851 5.629501 1.383350 7.329048 8.352146 8.954866 9.054393 5.835563 8.132459 8.669127 2.830539 2.464579 2.472747 1.427830 1.426795 0.000000 6.927170 4.455174 6.000798 4.385886 1.467907 7.160603 4.398528 5.202405 6.213281 7.289796 8.480526 8.527277 5.227190 7.181743 8.260299 3.727995 2.459604 4.913164 2.905996 5.131792 4.331481 0.000000 8.832911 4.478963 5.028620 5.292470 4.928896 2.162481 2.652219 8.783237 1.113137 2.205183 3.329935 3.157480 2.183735 2.586252 4.107194 5.380904 5.579089 6.366934 6.725928 7.371925 7.571709 5.805472 0.000000 10.025125 5.253851 5.294611 5.884957 6.670724 3.007046 3.761420 10.513684 2.194853 1.105933 2.189406 2.831366 3.456121 3.982833 5.266440 6.677017 7.229123 7.517152 8.503974 8.731873 9.214813 7.699191 2.358244 0.000000 8.604060 3.780881 3.587761 4.508533 5.818612 3.320832 2.716355 9.372122 2.207031 1.102127 2.237117 3.391344 2.629036 4.608341 5.828783 5.354712 6.150206 6.080489 7.457617 7.383287 8.029661 7.053565 2.812531 1.784917 0.000000 8.418316 5.075284 4.277118 6.282503 7.168506 2.778061 4.253470 9.657634 2.865685 2.198646 1.105171 2.183791 3.284430 4.222141 4.846273 6.170641 7.128016 6.439596 8.202185 7.597160 8.439326 8.481132 3.916745 3.089877 2.485364 0.000000 10.153621 6.263246 5.649141 7.206987 8.229573 3.353599 5.176920 11.240243 3.412621 2.226517 1.103289 2.214200 4.407954 4.598344 5.305795 7.580671 8.429748 8.027633 9.596978 9.230594 9.989341 9.441633 4.165046 2.456823 2.766306 1.788520 0.000000 9.487634 6.764689 6.271337 8.073052 8.105745 2.148564 5.549476 10.380124 3.347223 3.393814 2.217901 1.104912 4.225979 2.946121 2.955802 7.476052 8.143722 7.770751 9.036923 8.686839 9.314138 9.218174 4.136551 3.896204 4.268770 2.457963 2.724151 0.000000 10.524922 6.937972 6.739126 7.996334 8.061183 2.167083 5.417404 11.094978 2.973264 2.826957 2.196752 1.120326 4.355692 2.712575 3.301173 7.886934 8.401338 8.466406 9.431152 9.471644 9.955568 9.046617 3.374622 2.805985 3.897703 3.095422 2.461643 1.798354 0.000000 6.346480 3.303556 3.752552 4.660324 3.716808 2.631077 2.175042 6.428221 2.195469 3.523419 4.125302 3.963687 1.110622 3.143820 4.112912 3.426706 3.753613 4.135816 4.688467 4.978752 5.258000 4.854724 2.600905 4.332271 3.716520 4.016026 5.214523 4.465973 4.748478 0.000000 6.319540 2.802261 2.510236 4.268053 4.613743 2.775858 2.107038 7.145315 2.171479 2.707292 3.092319 3.543653 1.104549 3.948882 4.856878 3.581880 4.470996 4.032871 5.547910 5.183621 5.879931 5.973383 3.079322 3.758652 2.584932 2.663657 4.110012 4.014958 4.500190 1.792972 0.000000 10.151810 6.813659 7.133746 7.834070 6.920763 2.154984 5.084978 10.032315 2.903526 3.841986 4.030781 2.817607 4.085339 1.122750 2.183041 7.343680 7.432540 8.110498 8.298065 8.890659 9.015514 7.593412 2.645028 3.823383 4.848566 4.743067 4.709171 3.403629 2.552496 3.979419 4.729549 0.000000 8.582097 5.771014 6.228561 6.914300 5.535762 2.099105 4.206829 8.287738 2.651295 4.086433 4.442659 3.438620 3.145870 1.107410 2.168947 5.929812 5.906783 6.657149 6.640344 7.295649 7.325614 6.213364 2.499926 4.441120 4.857895 4.816483 5.390313 3.904521 3.727564 2.619466 3.883349 1.788899 0.000000 7.097205 2.342257 3.625133 2.894604 2.416783 4.229278 1.035361 6.795301 2.957710 3.792634 5.066021 5.368620 2.142730 4.759059 6.095941 3.123986 3.182973 4.402607 4.506425 5.415520 5.500648 3.532878 2.746394 4.261255 3.531752 5.159146 5.964394 6.190683 5.904382 2.453577 2.993438 5.147743 4.173150 0.000000 8.552034 7.022794 6.960141 8.452269 7.292614 2.752493 5.817646 8.797341 4.080717 5.155280 4.707638 3.424448 4.401663 2.183742 1.104442 6.983009 7.233236 7.243414 7.739005 7.732117 7.999526 8.124094 4.507833 5.727285 5.968645 4.766390 5.566188 3.095899 3.930562 3.845328 4.552629 3.104919 2.527533 6.097832 0.000000 10.141865 7.930337 7.812297 9.249079 8.409480 2.822045 6.508356 10.465743 4.277488 4.998562 4.357922 2.833618 5.141990 2.199155 1.104702 8.239383 8.541777 8.619470 9.213318 9.268642 9.583506 9.235108 4.613393 5.295852 5.996926 4.728816 4.946367 2.464376 2.869277 4.894059 5.322432 2.542410 3.099803 6.825365 1.788495 0.000000 9.986895 8.047083 8.237885 9.312470 7.867561 3.459559 6.585440 9.810020 4.681088 5.801120 5.565161 4.108468 5.331686 2.188385 1.105638 8.060862 8.071818 8.535353 8.579000 8.998711 9.051728 8.457109 4.713966 6.073039 6.746841 5.931529 6.311910 4.010822 4.146496 4.777833 5.768652 2.515663 2.494757 6.649783 1.796781 1.785002 0.000000 2.957908 2.907123 2.459483 4.056411 4.549341 6.473177 4.288928 4.631334 5.893012 6.367856 6.724705 7.283401 4.396151 7.371590 8.000598 2.161258 3.442114 1.095103 3.933456 2.186562 3.473535 5.860700 6.537702 7.372240 5.812608 5.966803 7.600501 7.501763 8.308039 4.403158 3.849015 8.284055 6.965446 4.806436 7.335501 8.621876 8.758677 0.000000 4.978640 5.062546 6.217945 5.454701 2.769678 7.881718 5.524437 2.676464 7.254303 8.430153 9.299885 9.267338 5.950549 7.923439 8.636042 3.438176 2.181553 3.932913 1.094407 3.434518 2.176433 2.602955 7.169633 9.099812 8.197402 9.029660 10.349278 9.701284 9.994936 5.306202 6.378847 8.621077 6.947603 5.005025 8.181135 9.651957 8.835606 5.027787 0.000000 2.554299 6.649097 7.025418 7.397428 5.822223 9.437282 7.620564 1.017971 9.139005 10.173306 10.598337 10.620136 7.659483 9.681065 9.969907 4.795411 4.546024 4.039612 3.365849 2.647019 2.084722 6.188761 9.455684 11.092782 9.884426 9.979948 11.631036 10.719485 11.570282 7.004768 7.575968 10.636824 8.900174 7.548835 9.164516 10.867433 10.289240 4.768947 3.690135 0.000000 4.045988 6.691107 7.442523 7.258804 5.080232 9.404227 7.434967 1.015325 9.015425 10.179755 10.798160 10.723702 7.611923 9.461120 9.865160 4.822901 4.068943 4.563848 2.668775 3.372033 2.096993 5.060459 9.125826 10.986957 9.945224 10.339089 11.863757 10.947517 11.569447 6.881569 7.779818 10.310421 8.546708 7.127244 9.190555 10.856089 10.050710 5.528593 2.464656 1.753136 0.000000 6.851591 4.879474 6.403075 4.592716 2.126912 8.152068 5.171252 4.962000 7.172100 8.170654 9.361148 9.495779 6.090994 8.237893 9.291259 4.007441 2.731822 5.057627 2.884230 5.124943 4.223965 1.105571 6.819560 8.607192 7.833696 9.292885 10.310539 10.170231 10.055791 5.757290 6.734791 8.678925 7.277112 4.383283 9.097441 10.266684 9.502712 6.034464 2.461582 5.943077 4.747578 0.000000 7.916715 4.742825 6.347286 4.464191 2.050122 7.173838 4.417636 6.299745 6.126341 7.124514 8.432123 8.496022 5.362805 7.160691 8.360565 4.424835 3.328061 5.721197 3.973661 6.099823 5.393719 1.099210 5.557807 7.382384 6.908218 8.562425 9.331797 9.283276 8.898474 5.124297 6.215435 7.415915 6.228324 3.441672 8.366957 9.298247 8.534955 6.584757 3.697379 7.282481 6.151786 1.803674 0.000000 6.983284 5.121967 6.573003 5.308003 2.132829 7.131783 4.886048 4.983761 6.379664 7.618469 8.712047 8.567542 5.442788 6.955615 7.898095 4.177530 2.831209 5.229632 2.911269 5.253948 4.291542 1.106895 5.952735 8.043244 7.522862 8.724926 9.718617 9.187568 9.073284 4.861916 6.224296 7.393493 5.913157 4.030644 7.738929 8.929064 7.975426 6.230201 2.354587 5.986238 4.717050 1.814967 1.805367 0.000000 C14H22ClN3O3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.6860999999998 AuxInfo=1/0/N:15,22,14,11,10,12,18,19,13,9,20,21,17,16,1,8,7,6,3,4,5,2/E:(19,20)/CRV:7.3,8.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:44ClSO1O1ONNNCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;;s2;;s6;s9;s10;s6s11;s7s9;s6;s14;s2;s5s16;s16;s17;s1s18;s8s19s20;s5;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s7;s15;s15;s15;s18;s19;s8;s8;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3072333 0.1158542 0.1108657 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= 17020 NPrTT= 83962 LenC2= 14094 LenP2D= 42300. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 3.27D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 263 263 263 263 263 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1792.45761011663 -1791.89162578775 0.565984328886 -1792.71212481435 -0.820499026600 -1793.06265580302 -0.350530988672 -1793.12467796645 -0.062022163430 -1793.17045977559 -0.045781809139 -1793.17350030481 -0.003040529221 -1793.17607989061 -0.002579585802 -1793.17635677853 -0.000276887923 -1793.17640069064 -0.000043912110 -1793.17640322623 -0.000002535590 -1793.17642143237 -0.000018206134 -1793.17642071482 0.000000717553 -1793.17642180313 -0.000001088314 -1793.17642204407 -0.000000240938 -1793.17642210612 -0.000000062055 -1793.17642211273 -0.000000006603 -1793.17642211363 -0.000000000905 -1793.17642211379 -0.000000000157 -1793.17642211378 0.000000000009 -1793.17642211 20 1.786302512172e+03 -8.555258882157e+03 2.808029926361e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=785189572. IVT= 258222 IEndB= 258222 NGot= 4160749568 MDV= 3386653877 LenX= 3386653877 LenY= 3386575036 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= 39340 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160748844 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=784944380. 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.73D-14 1.00D-09 XBig12= 4.60D+02 1.15D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.73D-14 1.00D-09 XBig12= 2.04D+02 2.96D+00. 132 vectors produced by pass 2 Test12= 1.73D-14 1.00D-09 XBig12= 6.16D-01 1.27D-01. 132 vectors produced by pass 3 Test12= 1.73D-14 1.00D-09 XBig12= 4.27D-04 1.74D-03. 87 vectors produced by pass 4 Test12= 1.73D-14 1.00D-09 XBig12= 6.12D-08 1.89D-05. 8 vectors produced by pass 5 Test12= 1.73D-14 1.00D-09 XBig12= 7.78D-12 3.59D-07. 3 vectors produced by pass 6 Test12= 1.73D-14 1.00D-09 XBig12= 2.27D-15 4.51D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 626 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 231.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 273.747 31.070 209.196 7.229 -9.141 211.352 430.310 74.654 413.220 15.776 -45.824 416.980 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3263S Sat Jun 3 18:29:03 2017 -100.71908 -88.29250 -18.82383 -18.75048 -18.74915 -14.03712 -14.01810 -13.97822 -10.00152 -9.99196 -9.97543 -9.97476 -9.94855 -9.93970 -9.93461 -9.92399 -9.92111 -9.91745 -9.90958 -9.88531 -9.88154 -9.88068 -9.19796 -7.88280 -7.02361 -7.01011 -7.00968 -5.90241 -5.90081 -5.90054 -1.00009 -0.96395 -0.87903 -0.86678 -0.84175 -0.81841 -0.81064 -0.78158 -0.71349 -0.70951 -0.70325 -0.67332 -0.65521 -0.64715 -0.62638 -0.59148 -0.58036 -0.55631 -0.54975 -0.51567 -0.51416 -0.51171 -0.49797 -0.47768 -0.45348 -0.45114 -0.43981 -0.43864 -0.42997 -0.42628 -0.42391 -0.41858 -0.40408 -0.39841 -0.38930 -0.38600 -0.37818 -0.37172 -0.36290 -0.35345 -0.34372 -0.33994 -0.33692 -0.33472 -0.31783 -0.30985 -0.30796 -0.30520 -0.29175 -0.28929 -0.28887 -0.28301 -0.27688 -0.27264 -0.24425 -0.23353 -0.22928 -0.22560 -0.22156 -0.21228 -0.19805 -0.15342 -0.07291 -0.06349 -0.05394 -0.02961 -0.01028 0.00057 0.02478 0.03940 0.04575 0.06782 0.08121 0.08556 0.08892 0.09038 0.09399 0.10728 0.11178 0.11558 0.11673 0.11985 0.12939 0.13995 0.14048 0.14376 0.14887 0.15031 0.15595 0.16184 0.16904 0.17194 0.17718 0.18220 0.18497 0.18926 0.20007 0.20422 0.21120 0.21257 0.21582 0.22322 0.22636 0.22693 0.23426 0.24442 0.24871 0.25367 0.26003 0.26648 0.27577 0.28031 0.29205 0.29426 0.30622 0.31308 0.31449 0.32246 0.32692 0.33367 0.34273 0.34609 0.35119 0.35501 0.36732 0.36972 0.37636 0.38385 0.38740 0.39153 0.40286 0.40873 0.41163 0.41849 0.42843 0.43868 0.43964 0.44673 0.45499 0.46470 0.47234 0.47609 0.48691 0.48726 0.49342 0.50677 0.51249 0.51796 0.52601 0.54856 0.55645 0.58246 0.58750 0.58904 0.59915 0.62115 0.63122 0.63756 0.66408 0.67502 0.68319 0.69709 0.70597 0.71999 0.73714 0.75320 0.76825 0.77902 0.78823 0.80586 0.81437 0.82786 0.83755 0.85107 0.86660 0.87542 0.87760 0.89319 0.90798 0.91385 0.91514 0.94228 0.95313 0.95973 0.98135 0.98986 0.99681 1.00394 1.01969 1.03259 1.04297 1.05537 1.06220 1.06873 1.07340 1.09098 1.10380 1.11387 1.12560 1.13415 1.13968 1.15770 1.16381 1.16903 1.18216 1.20428 1.21135 1.21877 1.24857 1.29511 1.31231 1.34026 1.36710 1.40198 1.42979 1.44838 1.46414 1.58226 1.61517 1.77691 5.09339 5.11699 5.14448 5.86347 5.89838 5.91055 7.41625 8.81707 22.23685 22.48091 22.48999 22.51763 22.54985 22.56870 22.57759 22.62662 22.63994 22.66030 22.66629 22.67529 22.68711 22.76712 31.45731 31.46714 31.55737 41.45294 41.46988 41.53698 191.66002 217.71970 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 Cl S O O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.053376 0.982986 -0.548673 -0.518693 -0.292668 -0.119936 -0.500450 -0.685739 -0.014875 -0.459910 -0.477159 -0.365782 -0.436279 -0.328695 -0.694561 -0.317528 0.464047 -0.230769 -0.510051 -0.362308 0.691684 -0.527794 0.205139 0.205292 0.266853 0.226701 0.224169 0.228009 0.175060 0.225889 0.277743 0.180303 0.203747 0.316740 0.225366 0.225554 0.206708 0.314954 0.243556 0.327322 0.315501 0.236844 0.254397 0.220681 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 Cl S O O O N N N C C C C C C C C C C C C C C -0.053376 0.982986 -0.548673 -0.518693 -0.292668 -0.119936 -0.183710 -0.042915 0.190265 0.012235 -0.026289 0.037287 0.067353 0.055355 -0.036934 -0.317528 0.464047 0.084185 -0.266495 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