Gaussian 09 GINC-KIMIK2033 CBGUSER 000282046 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 337.0927999999998 0 1 AuxInfo=1/0/N:17,18,21,22,19,20,15,16,9,10,11,14,7,23,8,12,13,1,2,6,5,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(16,17)(18,19)(22,23)/CRV:1.3,2.3,3.3,4.3,12.3,14.3,16.3,17.3,22.1,23.1/rA:44ClClO1O1ONCCCCCC3C3C3CCC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s7;s6s8;s3s8s9;s4s8s10;s7;s6;s6;s14;s14;s1s15;s2s16;s17;s18;s5s21s22;s8;s7;s9;s9;s10;s10;s11;s11;s15;s15;s16;s16;s17;s18;s19;s19;s20;s20;s21;s22;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20213.inp" -scrdir="/scratch/" chk=000282046.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 000282046 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 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3 4 5 5 6 6 6 7 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 22 19 20 12 13 23 44 11 15 16 9 10 14 25 11 12 13 24 12 26 27 13 28 29 30 31 17 18 19 32 33 20 34 35 21 36 22 37 38 39 40 41 23 42 23 43 1.7937 1.7947 1.208 1.2086 1.3726 0.989 1.4961 1.497 1.4974 1.5383 1.5385 1.5126 1.1236 1.5464 1.5239 1.5236 1.1316 1.511 1.1128 1.109 1.5112 1.1086 1.1127 1.1154 1.1155 1.408 1.4016 1.5303 1.1159 1.1122 1.5298 1.1137 1.1127 1.3906 1.0915 1.3967 1.0901 1.1054 1.1056 1.1121 1.105 1.4065 1.0885 1.4017 1.085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 11 11 15 9 9 9 10 10 14 11 11 11 12 12 13 7 7 7 12 12 26 7 7 7 13 13 28 6 6 6 8 8 30 3 3 8 4 4 8 7 7 17 6 6 6 19 19 32 6 6 6 20 20 34 14 14 21 14 14 22 1 1 1 15 15 38 2 2 2 16 16 40 17 17 23 18 18 23 5 5 21 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 44 15 16 16 10 14 25 14 25 25 12 13 24 13 24 24 12 26 27 26 27 27 13 28 29 28 29 29 8 30 31 30 31 31 8 9 9 8 10 10 17 18 18 19 32 33 32 33 33 20 34 35 34 35 35 21 36 36 22 37 37 15 38 39 38 39 39 16 40 41 40 41 41 23 42 42 23 43 43 21 22 22 112.286 111.9741 112.292 112.2287 110.8874 110.8273 107.6551 110.8278 107.6436 108.8707 111.8978 111.7114 107.5577 112.7951 106.4195 105.992 112.0278 109.7844 111.2043 109.7028 109.2795 104.5754 111.6485 111.2479 109.8095 109.465 109.7881 104.6495 107.7627 110.9866 112.9517 109.4285 109.8564 105.8292 122.0453 121.9573 115.9522 122.3823 121.8301 115.7607 119.2499 121.2681 119.482 107.4853 109.7796 113.5901 109.6132 110.5628 105.7849 107.6849 109.6735 113.4071 109.6396 110.4804 105.9286 120.8632 119.9358 119.201 120.9133 120.0869 118.9998 108.1025 107.7791 108.0134 112.6216 111.9616 108.1852 107.8516 108.0616 107.9958 112.704 112.1016 107.9555 118.3575 121.9681 119.6744 118.2813 120.5727 121.1459 115.1382 122.7593 122.1026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D115 D116 D117 D118 D119 44 44 15 15 15 16 16 16 11 11 11 16 16 16 11 11 11 15 15 15 10 10 10 14 14 14 25 25 25 9 9 9 14 14 14 25 25 25 9 9 10 10 25 25 12 12 12 13 13 13 24 24 24 11 11 13 13 24 24 11 11 12 12 24 24 7 7 26 26 27 27 7 7 28 28 29 29 7 7 18 18 7 7 17 17 6 6 6 32 32 32 33 33 33 6 6 6 34 34 34 35 35 35 14 14 36 36 14 14 37 37 17 17 42 42 18 18 43 43 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 12 12 12 12 12 12 13 13 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 21 22 8 30 31 8 30 31 19 32 33 19 32 33 20 34 35 20 34 35 12 26 27 12 26 27 12 26 27 13 28 29 13 28 29 13 28 29 17 18 17 18 17 18 6 30 31 6 30 31 6 30 31 3 9 3 9 3 9 4 10 4 10 4 10 3 8 3 8 3 8 4 8 4 8 4 8 21 36 21 36 22 37 22 37 1 38 39 1 38 39 1 38 39 2 40 41 2 40 41 2 40 41 23 42 23 42 23 43 23 43 5 22 5 22 5 21 5 21 -179.9999 0.0002 -99.3251 140.8745 22.2078 133.3515 13.5511 -105.1155 147.9374 28.7754 -89.4203 -84.7052 156.1327 37.9371 -79.3661 161.3826 43.1952 153.4464 34.1951 -83.9923 54.3007 176.4441 -68.3155 177.8287 -60.0279 55.2125 -63.2096 58.9339 174.1743 -54.9109 67.7048 -176.924 -178.4386 -55.8229 59.5483 62.6064 -174.7779 -59.4067 118.1796 -61.8261 -118.2582 61.7362 -0.0462 179.9481 127.3641 -111.8537 3.9253 -105.0827 15.6995 131.4785 10.831 131.6132 -112.6078 -12.8715 169.5285 -139.8418 42.5582 104.3478 -73.2522 11.5039 -170.3523 138.5731 -43.2831 -105.361 72.7828 133.3921 -49.0056 11.2021 -171.1956 -102.9053 74.697 -131.489 50.356 104.8815 -73.2736 -9.4635 172.3815 -179.9988 0.0048 0.0068 -179.9896 179.9988 -0.0004 -0.0069 179.9939 -177.0313 64.0058 -58.1746 -57.7626 -176.7255 61.094 58.4759 -60.487 177.3326 -178.1646 62.6375 -59.4072 -58.8916 -178.0895 59.8657 57.4894 -61.7085 176.2468 -0.0018 -179.999 179.9946 -0.0026 0.0021 -179.9956 -179.9987 0.0036 179.9968 -0.0032 -0.0059 179.9941 -179.997 0.0031 0.0007 -179.9992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 256 264 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= 17766 NPrTT= 88115 LenC2= 14248 LenP2D= 43719. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 5.84D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 256 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00140 0.00259 0.00350 0.00373 0.00442 0.00501 0.00581 0.00600 0.00631 0.00692 0.01419 0.01487 0.01683 0.02022 0.02040 0.02052 0.02073 0.02090 0.02099 0.02109 0.02112 0.02143 0.02389 0.03278 0.03776 0.03952 0.04326 0.04401 0.04523 0.04689 0.04987 0.05161 0.05247 0.05438 0.05459 0.05503 0.05550 0.05714 0.05768 0.05871 0.06005 0.06167 0.07660 0.08498 0.08794 0.09002 0.09127 0.09137 0.09156 0.10542 0.12052 0.12408 0.12588 0.12919 0.15300 0.15937 0.15983 0.15995 0.15998 0.16001 0.16006 0.16021 0.16088 0.16244 0.16802 0.18855 0.19940 0.20240 0.21003 0.21628 0.22006 0.22104 0.22214 0.22482 0.22928 0.23006 0.23794 0.24233 0.24998 0.25020 0.25179 0.26352 0.26427 0.27305 0.27823 0.28612 0.29403 0.29474 0.29873 0.30196 0.30360 0.30752 0.31200 0.31262 0.31824 0.32068 0.32111 0.32184 0.32264 0.32295 0.32307 0.32426 0.32567 0.32643 0.32696 0.32961 0.33054 0.33113 0.33222 0.33499 0.34112 0.34669 0.34854 0.34996 0.35416 0.36657 0.41282 0.41647 0.44988 0.45128 0.45614 0.47680 0.49685 0.50364 0.86967 0.99164 RFO step: Lambda=-3.19179624D-08. 1 2 0.00102000 0.00000036 0.00000021 0.00000007 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 D115 D116 D117 D118 D119 3.58476 3.58739 2.37341 2.37321 2.65346 1.86958 2.80196 2.79051 2.79752 2.95582 2.95732 2.88681 2.09392 2.91007 2.92894 2.92847 2.10157 2.88223 2.08334 2.09592 2.87850 2.09527 2.08322 2.08516 2.09997 2.68110 2.67890 2.90178 2.08886 2.10278 2.90299 2.08929 2.09947 2.66295 2.07240 2.66484 2.07364 2.07972 2.07839 2.07668 2.07858 2.67039 2.06684 2.67738 2.07448 1.94066 2.01850 2.01939 2.02183 1.93286 1.94932 1.87407 1.94704 1.87270 1.88399 1.99676 1.98753 1.92261 1.87055 1.83832 1.83536 1.94258 1.92761 1.89894 1.90706 1.90172 1.88484 1.93089 1.90139 1.92631 1.90602 1.91048 1.88810 1.95721 1.88874 1.95595 1.88972 1.90086 1.86808 2.12766 2.15163 2.00339 2.13037 2.14865 2.00264 2.10268 2.11966 2.06084 1.91202 1.90863 1.96772 1.89996 1.91257 1.86139 1.91750 1.91092 1.95447 1.90526 1.91087 1.86365 2.12013 2.08483 2.07822 2.11677 2.09876 2.06765 1.91522 1.83869 1.85366 1.96757 1.95359 1.92803 1.90535 1.85563 1.84760 1.96621 1.95290 1.92950 2.08495 2.12166 2.07657 2.08646 2.09592 2.10081 2.03879 2.14718 2.09722 3.14118 -0.00031 -1.38430 2.81568 0.75992 2.45270 0.36950 -1.68627 2.39291 0.31194 -1.75557 -1.44508 2.75714 0.68963 -1.56583 2.62516 0.56157 2.27251 0.18032 -1.88327 0.91596 3.03748 -1.17976 3.09748 -1.06418 1.00176 -1.12349 0.99804 3.06398 -0.92692 1.16847 -3.04407 -3.10974 -1.01434 1.05630 1.11336 -3.07443 -1.00378 2.05401 -1.08958 -2.05556 1.08404 -0.00226 3.13733 2.67314 -1.52742 0.49809 -1.45033 0.63229 2.65780 0.60648 2.68911 -1.56856 0.05951 -3.11491 -2.16165 0.94711 2.17335 -1.00108 -0.10801 3.09122 2.11856 -0.96540 -2.21441 0.98482 2.14639 -0.96186 0.01294 -3.09532 -2.04272 1.13221 -2.09239 0.99089 2.09818 -1.10173 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0.00003 0.00011 0.00020 0.00020 0.00028 0.00027 0.00027 0.00036 -0.00124 -0.00082 -0.00128 -0.00086 -0.00138 -0.00097 -0.00016 0.00014 -0.00017 0.00012 -0.00021 0.00009 0.00118 0.00076 0.00102 0.00059 0.00134 0.00091 0.00071 0.00041 0.00084 0.00054 0.00058 0.00028 -0.00001 -0.00004 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00002 -0.00003 -0.00001 0.00010 0.00005 0.00007 0.00012 0.00007 0.00009 -0.00032 -0.00032 -0.00035 -0.00038 -0.00038 -0.00041 -0.00035 -0.00036 -0.00038 0.00000 0.00001 0.00003 0.00004 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00001 3.58473 3.58745 2.37334 2.37324 2.65345 1.86957 2.80207 2.79056 2.79766 2.95570 2.95747 2.88678 2.09391 2.91004 2.92911 2.92844 2.10157 2.88230 2.08336 2.09597 2.87848 2.09523 2.08321 2.08515 2.09995 2.68112 2.67891 2.90178 2.08887 2.10279 2.90298 2.08926 2.09951 2.66295 2.07240 2.66483 2.07365 2.07972 2.07839 2.07669 2.07858 2.67039 2.06685 2.67740 2.07449 1.94065 2.01844 2.01927 2.02172 1.93280 1.94938 1.87415 1.94699 1.87269 1.88398 1.99663 1.98750 1.92263 1.87077 1.83818 1.83542 1.94285 1.92765 1.89900 1.90696 1.90158 1.88469 1.93067 1.90129 1.92630 1.90623 1.91051 1.88820 1.95716 1.88881 1.95592 1.88966 1.90085 1.86819 2.12764 2.15160 2.00346 2.13036 2.14862 2.00266 2.10268 2.11966 2.06084 1.91198 1.90867 1.96766 1.90003 1.91256 1.86137 1.91734 1.91091 1.95453 1.90533 1.91096 1.86360 2.12013 2.08484 2.07822 2.11677 2.09875 2.06767 1.91521 1.83873 1.85364 1.96758 1.95360 1.92801 1.90542 1.85561 1.84753 1.96618 1.95292 1.92953 2.08496 2.12167 2.07656 2.08647 2.09592 2.10080 2.03879 2.14719 2.09720 3.14106 -0.00041 -1.38439 2.81567 0.75975 2.45304 0.36991 -1.68601 2.39378 0.31271 -1.75477 -1.44464 2.75748 0.69000 -1.56529 2.62572 0.56216 2.27346 0.18128 -1.88228 0.91596 3.03757 -1.17979 3.09741 -1.06416 1.00166 -1.12348 0.99813 3.06395 -0.92736 1.16809 -3.04439 -3.11017 -1.01472 1.05598 1.11298 -3.07476 -1.00405 2.05420 -1.08941 -2.05543 1.08414 -0.00219 3.13738 2.67316 -1.52739 0.49820 -1.45014 0.63249 2.65809 0.60676 2.68939 -1.56821 0.05828 -3.11573 -2.16292 0.94625 2.17197 -1.00204 -0.10817 3.09136 2.11838 -0.96527 -2.21461 0.98491 2.14757 -0.96110 0.01395 -3.09472 -2.04139 1.13312 -2.09167 0.99130 2.09902 -1.10119 0.03467 3.11764 3.13928 -0.00171 -0.00036 -3.14134 -3.13918 0.00195 0.00044 3.14156 -3.13707 1.10268 -1.08368 -1.05069 -3.09413 1.00270 0.97893 -1.06451 3.03232 3.11358 1.05636 -1.13039 -1.07403 -3.13125 0.96518 0.96037 -1.09686 2.99958 -0.00010 -3.14128 3.14089 -0.00029 -0.00006 -3.14157 -3.14120 0.00048 -3.14099 0.00048 0.00020 -3.14151 3.14107 -0.00040 -0.00061 3.14111 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000008 0.004196 0.001020 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.876214e-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 3 4 5 5 6 6 6 7 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 22 19 20 12 13 23 44 11 15 16 9 10 14 25 11 12 13 24 12 26 27 13 28 29 30 31 17 18 19 32 33 20 34 35 21 36 22 37 38 39 40 41 23 42 23 43 1.897 1.8984 1.256 1.2559 1.4041 0.9893 1.4827 1.4767 1.4804 1.5642 1.5649 1.5276 1.1081 1.5399 1.5499 1.5497 1.1121 1.5252 1.1025 1.1091 1.5232 1.1088 1.1024 1.1034 1.1113 1.4188 1.4176 1.5356 1.1054 1.1127 1.5362 1.1056 1.111 1.4092 1.0967 1.4102 1.0973 1.1005 1.0998 1.0989 1.0999 1.4131 1.0937 1.4168 1.0978 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 11 11 15 9 9 9 10 10 14 11 11 11 12 12 13 7 7 7 12 12 26 7 7 7 13 13 28 6 6 6 8 8 30 3 3 8 4 4 8 7 7 17 6 6 6 19 19 32 6 6 6 20 20 34 14 14 21 14 14 22 1 1 1 15 15 38 2 2 2 16 16 40 17 17 23 18 18 23 5 5 21 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 44 15 16 16 10 14 25 14 25 25 12 13 24 13 24 24 12 26 27 26 27 27 13 28 29 28 29 29 8 30 31 30 31 31 8 9 9 8 10 10 17 18 18 19 32 33 32 33 33 20 34 35 34 35 35 21 36 36 22 37 37 15 38 39 38 39 39 16 40 41 40 41 41 23 42 42 23 43 43 21 22 22 111.1917 115.6513 115.7027 115.8423 110.7445 111.6877 107.3763 111.5572 107.2978 107.9449 114.4061 113.877 110.1573 107.1744 105.3279 105.1583 111.3018 110.4437 108.8011 109.2664 108.9604 107.9932 110.632 108.9417 110.3695 109.207 109.4626 108.1799 112.1401 108.2171 112.0678 108.2731 108.9111 107.0331 121.9061 123.2794 114.7861 122.0611 123.1088 114.7427 120.475 121.4475 118.0774 109.5504 109.3563 112.7421 108.8596 109.582 106.6497 109.8645 109.4876 111.9826 109.1633 109.4846 106.7794 121.4747 119.4521 119.0733 121.2821 120.25 118.4679 109.7337 105.349 106.207 112.7335 111.9325 110.4682 109.1686 106.3199 105.8595 112.6557 111.8928 110.5522 119.459 121.5622 118.9788 119.5451 120.0872 120.3677 116.8139 123.0245 120.1616 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D114 D115 D116 D117 D118 44 44 15 15 15 16 16 16 11 11 11 16 16 16 11 11 11 15 15 15 10 10 10 14 14 14 25 25 25 9 9 9 14 14 14 25 25 25 9 9 10 10 25 25 12 12 12 13 13 13 24 24 24 11 11 13 13 24 24 11 11 12 12 24 24 7 7 26 26 27 27 7 7 28 28 29 29 7 7 18 18 7 7 17 17 6 6 6 32 32 32 33 33 33 6 6 6 34 34 34 35 35 35 14 14 36 36 14 14 37 37 17 17 42 42 18 18 43 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 23 23 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 12 12 12 12 12 12 13 13 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 21 22 8 30 31 8 30 31 19 32 33 19 32 33 20 34 35 20 34 35 12 26 27 12 26 27 12 26 27 13 28 29 13 28 29 13 28 29 17 18 17 18 17 18 6 30 31 6 30 31 6 30 31 3 9 3 9 3 9 4 10 4 10 4 10 3 8 3 8 3 8 4 8 4 8 4 8 21 36 21 36 22 37 22 37 1 38 39 1 38 39 1 38 39 2 40 41 2 40 41 2 40 41 23 42 23 42 23 43 23 43 5 22 5 22 5 21 5 179.9766 -0.0178 -79.3146 161.3268 43.54 140.5294 21.1708 -96.616 137.1036 17.8729 -100.5867 -82.7968 157.9726 39.513 -89.7156 150.4105 32.1755 130.2053 10.3315 -107.9035 52.4804 174.035 -67.5954 177.4726 -60.9727 57.3968 -64.371 57.1836 175.5532 -53.1088 66.9486 -174.4123 -178.1749 -58.1174 60.5217 63.7909 -176.1517 -57.5126 117.6861 -62.4286 -117.7747 62.1106 -0.1296 179.7557 153.1595 -87.5147 28.5384 -83.098 36.2278 152.2809 34.749 154.0748 -89.8721 3.4098 -178.4713 -123.8534 54.2655 124.5237 -57.3575 -6.1886 177.1138 121.3845 -55.3131 -126.8763 56.4261 122.979 -55.1108 0.7413 -177.3486 -117.0395 64.8707 -119.8848 56.7739 120.2167 -63.1245 1.9532 178.612 179.8681 -0.0958 -0.021 -179.9849 -179.862 0.1108 0.026 179.9988 -179.7419 63.1803 -62.09 -60.2057 -177.2835 57.4462 56.0817 -60.9961 173.7336 178.4133 60.5433 -64.7467 -61.5156 -179.3857 55.3244 55.0451 -62.825 171.8851 -0.0058 -179.9827 179.9583 -0.0186 -0.0043 -179.999 -179.9775 0.0278 -179.9664 0.0282 0.0111 -179.9943 179.971 -0.0233 -0.0344 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 337.0927999999998 AuxInfo=1/0/N:17,18,21,22,19,20,15,16,9,10,11,14,7,23,8,12,13,1,2,6,5,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(16,17)(18,19)(22,23)/CRV:1.3,2.3,3.3,4.3,12.3,14.3,16.3,17.3,22.1,23.1/rA:44ClClO1O1ONCCCCCC3C3C3CCC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s7;s6s8;s3s8s9;s4s8s10;s7;s6;s6;s14;s14;s1s15;s2s16;s17;s18;s5s21s22;s8;s7;s9;s9;s10;s10;s11;s11;s15;s15;s16;s16;s17;s18;s19;s19;s20;s20;s21;s22;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.048865 0.000000 5.794233 7.488656 0.000000 7.373438 4.580468 4.467919 0.000000 12.874218 13.052020 8.683162 8.674328 0.000000 4.030631 4.031221 3.860195 3.535548 10.849584 0.000000 8.180584 7.954063 3.539830 3.524597 5.663347 5.437772 0.000000 5.581692 5.585954 2.394798 2.398857 8.488582 2.457849 2.989470 0.000000 7.068010 8.095033 2.382156 4.118696 6.391849 4.908741 1.538288 2.573141 0.000000 7.839821 6.747568 4.125959 2.381414 6.392078 4.757454 1.538519 2.570327 2.533963 0.000000 5.101956 4.706739 2.785494 2.784907 9.972202 1.496063 4.365926 1.546369 3.920039 3.917634 0.000000 5.997851 7.035475 1.207975 3.576411 7.873781 3.617339 2.528468 1.523930 1.511042 2.952916 2.543893 0.000000 6.903214 5.431661 3.579190 1.208607 7.872433 3.416080 2.523161 1.523602 2.951416 1.511230 2.540822 2.538283 0.000000 9.304456 9.241702 4.796725 4.784663 4.151624 6.828626 1.512597 4.405468 2.511749 2.511948 5.845049 3.860447 3.857331 0.000000 2.695326 5.128876 3.940635 4.936131 11.525275 1.497021 6.244106 3.339051 5.377011 5.812142 2.481001 4.043490 4.615094 7.583781 0.000000 4.753941 2.691570 5.162312 3.869026 11.944206 1.497405 6.511034 3.649658 6.206430 5.638936 2.485956 4.928032 4.194729 7.918571 2.485829 0.000000 10.569779 10.187836 5.643875 5.622118 3.620182 7.952849 2.520216 5.506393 3.576745 3.577534 6.830235 4.859697 4.853300 1.407957 8.742778 8.974339 0.000000 9.285973 9.693472 5.484815 5.485028 3.682331 7.225612 2.540279 4.945665 3.105357 3.104734 6.477814 4.503967 4.505636 1.401551 7.886651 8.372559 2.426732 0.000000 1.793676 5.438252 5.064906 5.725236 11.907522 2.441205 6.987185 4.217822 6.111802 6.415526 3.717632 4.997205 5.376784 8.184058 1.530285 3.169429 9.457643 8.238164 0.000000 5.896878 1.794667 5.845877 3.201127 11.516155 2.444266 6.329598 3.843733 6.361195 5.176988 3.113686 5.319562 3.828110 7.636558 3.748528 1.529840 8.666572 8.051563 4.160765 0.000000 11.672380 11.417268 6.896470 6.877869 2.345744 9.228083 3.807785 6.788818 4.744945 4.745595 8.164536 6.127008 6.122049 2.434112 9.987168 10.267736 1.390604 2.811221 10.608281 9.904717 0.000000 10.513914 10.978223 6.770589 6.770171 2.435340 8.606928 3.826308 6.342362 4.401179 4.400788 7.874102 5.850757 5.852247 2.434467 9.242966 9.745163 2.812173 1.396740 9.528270 9.369954 2.457348 0.000000 11.626081 11.758628 7.365700 7.356521 1.372581 9.495648 4.293529 7.122023 5.056060 5.056234 8.600795 6.523824 6.522253 2.781085 10.188619 10.592644 2.402105 2.402265 10.618250 10.199590 1.406525 1.401700 0.000000 4.948449 5.645144 2.991881 2.996140 8.568208 2.381052 3.470696 1.131601 2.906816 2.893122 2.174289 2.139578 2.133513 4.685180 3.082203 3.682678 5.945373 4.904728 3.566183 3.850480 7.119154 6.270482 7.234301 0.000000 8.685036 8.020650 3.569743 3.538463 6.090981 5.686161 1.123596 3.307498 2.162685 2.162733 4.414871 2.781786 2.769920 2.156339 6.543755 6.644443 2.569279 3.448330 7.480216 6.497550 3.959292 4.590790 4.765790 4.069067 0.000000 7.627520 9.058523 2.533775 5.071154 6.249281 5.750579 2.182558 3.511551 1.112823 3.497995 4.682902 2.157647 3.955818 2.762628 6.058125 7.072048 3.505374 3.428868 6.861652 7.341756 4.580316 4.525822 4.985877 3.907154 2.484768 0.000000 6.752318 8.357564 2.993100 4.623022 6.247386 5.074474 2.197801 2.947680 1.109013 2.868231 4.373740 2.149362 3.414888 2.745252 5.413840 6.442598 3.996942 2.796655 5.882487 6.580180 4.963956 4.052701 4.961747 2.842595 3.101154 1.757679 0.000000 7.613557 6.925438 4.609957 3.006506 6.256044 4.904577 2.198268 2.935288 2.863608 1.108635 4.361857 3.402814 2.151623 2.750669 5.872548 5.837121 4.003990 2.801795 6.214067 5.322239 4.972254 4.059433 4.969937 2.816365 3.101606 3.879199 2.756178 0.000000 8.826582 6.918510 5.088492 2.531212 6.243665 5.532256 2.182983 3.511412 3.498239 1.112688 4.684491 3.962489 2.158802 2.759297 6.714283 6.209416 3.504457 3.421597 7.322734 5.526793 4.577679 4.518289 4.980391 3.890866 2.488309 4.340481 3.880508 1.758152 0.000000 6.041645 4.202585 3.517436 2.309858 10.205872 2.162785 4.581552 2.186972 4.471947 4.004466 1.115407 3.223665 2.529575 6.074903 3.359390 2.503560 6.921870 6.847922 4.578678 2.819307 8.282864 8.226112 8.839097 2.979892 4.429968 5.228427 5.069510 4.615986 4.539603 0.000000 5.068113 5.526511 2.251219 3.703200 10.293525 2.187265 4.699553 2.192588 4.021681 4.592047 1.115508 2.521542 3.356548 6.177365 2.558936 3.156310 7.071352 6.890745 4.004023 4.066984 8.418376 8.271062 8.928049 2.876229 4.620073 4.552651 4.569622 5.112670 5.403570 1.779685 0.000000 2.856932 6.082275 3.093499 5.107878 10.943340 2.148719 5.761751 3.095872 4.695466 5.594243 2.529856 3.381317 4.556238 7.057176 1.115920 3.412513 8.190831 7.369624 2.175656 4.581953 9.413249 8.704436 9.619762 2.900396 6.068869 5.242799 4.729237 5.685073 6.585129 3.570427 2.290128 0.000000 2.876841 5.222096 4.491561 5.608250 12.483086 2.193308 7.090599 4.183008 6.223582 6.708215 3.032260 4.801683 5.421693 8.482564 1.112175 2.650405 9.572734 8.877599 2.185010 4.128621 10.854500 10.244563 11.136264 4.105617 7.264243 6.816513 6.362415 6.867437 7.566919 3.712652 2.853101 1.776918 0.000000 4.265602 2.861917 5.922998 4.901030 12.789982 2.146041 7.447557 4.529715 7.036023 6.563308 3.423483 5.757276 5.175058 8.820129 2.561878 1.113723 9.936491 9.166753 2.815340 2.173960 11.204732 10.525063 11.449580 4.361819 7.656925 7.895471 7.155522 6.638299 7.168243 3.588965 3.968146 3.650681 2.544230 0.000000 5.351565 2.861519 5.286952 4.170753 12.432271 2.191871 6.863929 4.089741 6.586156 6.111066 2.680061 5.221104 4.607438 8.331837 2.990969 1.112750 9.272860 8.938549 3.963012 2.184003 10.613119 10.324421 11.068047 4.381238 6.819514 7.357238 6.977692 6.480590 6.623619 2.407345 3.081518 3.803147 2.802921 1.777305 0.000000 10.788818 10.075837 5.537673 5.506982 4.490046 7.954462 2.717551 5.542121 3.806337 3.807464 6.702921 4.872326 4.862713 2.169640 8.784725 8.897433 1.091450 3.416632 9.651464 8.626328 2.146162 3.903622 3.392980 6.167946 2.288054 3.654752 4.477559 4.483853 3.657011 6.669275 6.862550 8.243278 9.523333 9.913707 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 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 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AuxInfo=1/0/N:17,18,21,22,19,20,15,16,9,10,11,14,7,23,8,12,13,1,2,6,5,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(16,17)(18,19)(22,23)/CRV:1.3,2.3,3.3,4.3,12.3,14.3,16.3,17.3,22.1,23.1/rA:44ClClO1O1ONCCCCCC3C3C3CCC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s7;s6s8;s3s8s9;s4s8s10;s7;s6;s6;s14;s14;s1s15;s2s16;s17;s18;s5s21s22;s8;s7;s9;s9;s10;s10;s11;s11;s15;s15;s16;s16;s17;s18;s19;s19;s20;s20;s21;s22;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.088372 0.000000 7.033307 7.608698 0.000000 6.926922 4.871033 4.246908 0.000000 11.996248 13.568102 8.874884 8.848847 0.000000 4.150185 4.151403 4.265784 3.397440 10.890447 0.000000 7.858866 8.289095 3.554557 3.522505 5.774991 5.478838 0.000000 5.477002 5.958866 2.457114 2.458618 8.609654 2.508177 3.046820 0.000000 7.150806 8.446984 2.450706 4.101483 6.531120 5.052578 1.564154 2.590491 0.000000 7.050005 7.111364 4.127625 2.446883 6.525087 4.619784 1.564945 2.587996 2.574814 0.000000 5.219583 4.929194 2.870716 2.863436 10.138961 1.482732 4.492060 1.539942 3.968691 3.960679 0.000000 6.482930 7.305881 1.255956 3.480989 8.020206 3.852359 2.550720 1.549928 1.525211 2.961485 2.597335 0.000000 6.394606 5.768427 3.496235 1.255850 8.010250 3.295098 2.539532 1.549679 2.953147 1.523236 2.589372 2.494443 0.000000 8.751405 9.626675 4.859716 4.832499 4.247799 6.841300 1.527631 4.456495 2.558567 2.557247 5.954355 3.906630 3.897551 0.000000 2.814877 5.193840 4.753805 4.671050 11.220401 1.476675 6.129857 3.225685 5.444787 5.375627 2.504938 4.362223 4.293502 7.362460 0.000000 4.895759 2.806920 5.342905 3.862782 12.082435 1.480386 6.600460 3.750900 6.336147 5.634519 2.508784 5.074620 4.204757 8.002038 2.505572 0.000000 10.152929 10.523253 5.695766 5.655200 3.695433 8.017585 2.558321 5.604977 3.638811 3.638275 7.029760 4.926872 4.914243 1.418778 8.650313 9.088816 0.000000 8.407296 10.186682 5.616885 5.605753 3.749570 7.188646 2.569619 4.969649 3.169130 3.164265 6.509499 4.570511 4.565774 1.417614 7.471653 8.444820 2.432250 0.000000 1.896973 5.416089 5.954949 5.143303 11.241157 2.460914 6.615728 4.046969 6.127209 5.631103 3.693735 5.321332 4.779178 7.669536 1.535558 3.214515 9.016067 7.557347 0.000000 5.741372 1.898365 6.052995 3.335487 11.859077 2.469201 6.568526 4.159897 6.668343 5.376900 3.294176 5.592894 4.031355 7.896010 3.651615 1.536197 8.893028 8.380675 3.910860 0.000000 11.104488 11.794837 6.987069 6.949639 2.399719 9.279795 3.863062 6.889611 4.825800 4.823052 8.354988 6.214335 6.202105 2.467073 9.827830 10.383497 1.409170 2.822182 10.081672 10.153667 0.000000 9.520493 11.493354 6.922420 6.909101 2.479399 8.567801 3.869882 6.379000 4.478796 4.472739 7.918686 5.933285 5.927323 2.464602 8.799299 9.820207 2.818004 1.410170 8.789936 9.704494 2.452773 0.000000 10.817798 12.238490 7.519658 7.493975 1.404149 9.520907 4.372564 7.216676 5.164786 5.159624 8.742352 6.638033 6.628501 2.844987 9.891716 10.710126 2.437478 2.442606 9.978797 10.517588 1.413110 1.416807 0.000000 4.649988 6.350377 3.141965 3.153048 8.432072 2.603866 3.325350 1.112101 2.762691 2.750307 2.188262 2.133149 2.130626 4.505640 2.858585 4.016163 5.807647 4.692341 3.392783 4.473761 6.971316 6.065376 7.077828 0.000000 8.621759 8.261019 3.522171 3.465878 6.186325 5.794886 1.108057 3.413570 2.170156 2.169803 4.654641 2.799271 2.780242 2.145810 6.629422 6.764063 2.594064 3.453769 7.260920 6.673817 4.002196 4.610401 4.823986 3.985179 0.000000 8.002421 9.342050 2.578202 5.002319 6.420829 5.947326 2.206041 3.526212 1.102456 3.533250 4.751510 2.156693 3.938885 2.824544 6.300019 7.208268 3.587231 3.510757 7.084318 7.613129 4.688518 4.629269 5.122956 3.769575 2.490063 0.000000 6.546861 8.759135 3.135834 4.622960 6.380087 5.123063 2.189732 2.873110 1.109115 2.864085 4.282759 2.157703 3.380421 2.773467 5.244959 6.516455 4.043607 2.846878 5.739759 6.906274 5.033919 4.125499 5.063879 2.591847 3.083570 1.789126 0.000000 6.420631 7.398610 4.622159 3.152291 6.384034 4.661919 2.192011 2.859929 2.860596 1.108769 4.263736 3.373476 2.158903 2.779465 5.157412 5.788186 4.051194 2.849436 5.166828 5.588518 5.040699 4.127982 5.068432 2.566204 3.084646 3.877798 2.704392 0.000000 7.849531 7.213651 5.042182 2.576804 6.404229 5.319487 2.205741 3.526092 3.532716 1.102390 4.744397 3.952210 2.157430 2.818052 6.200860 6.143530 3.582474 3.497363 6.347736 5.619495 4.678857 4.612852 5.108089 3.755447 2.490508 4.375713 3.877877 1.790908 0.000000 6.166094 4.435710 3.182843 2.478232 10.433422 2.106884 4.684884 2.157432 4.413606 4.136135 1.103420 3.056817 2.650765 6.198296 3.405831 2.523874 7.118578 6.939771 4.522278 3.009985 8.492142 8.341784 9.031009 3.050298 4.605256 5.133491 4.935812 4.666210 4.729893 0.000000 5.365018 5.646959 2.464496 3.866488 10.557917 2.161361 4.958531 2.171536 4.122023 4.725323 1.111259 2.635259 3.484011 6.401830 2.700740 3.101555 7.453595 6.954824 4.127674 4.174831 8.774133 8.351192 9.168354 2.720989 5.089110 4.711993 4.433855 5.016095 5.596308 1.780671 0.000000 2.973941 6.161276 4.114644 4.841362 10.583019 2.117649 5.626223 2.893476 4.730688 5.105056 2.528946 3.733525 4.199035 6.795134 1.105376 3.410385 8.103757 6.848715 2.162670 4.522654 9.245763 8.158593 9.267645 2.379066 6.196109 5.510668 4.437601 4.842565 6.053813 3.596754 2.473797 0.000000 2.948845 5.307124 5.292294 5.542717 12.257774 2.165459 7.102184 4.129079 6.317060 6.421578 3.136812 5.126008 5.264317 8.371971 1.112744 2.689241 9.638796 8.509323 2.177496 4.067818 10.838183 9.838784 10.925837 3.878101 7.537155 7.085824 6.151246 6.252018 7.246698 3.916790 3.044322 1.779015 0.000000 4.421217 2.980349 6.184801 4.880946 12.876778 2.122718 7.515537 4.605750 7.170814 6.514701 3.391834 5.929272 5.154163 8.872413 2.518265 1.105603 10.020672 9.197659 2.965528 2.167328 11.282820 10.552684 11.521428 4.675982 7.761759 8.051943 7.230113 6.533309 7.045114 3.572479 3.818153 3.576083 2.377166 0.000000 5.727638 2.926030 5.212396 4.184795 12.561559 2.158044 6.908980 4.085340 6.580470 6.113484 2.639023 5.192185 4.609818 8.382480 3.181302 1.110993 9.380909 8.963380 4.169431 2.175491 10.727679 10.361806 11.169094 4.567767 6.920953 7.340292 6.900694 6.422232 6.623894 2.359305 2.973355 3.937648 3.133964 1.779287 0.000000 10.600534 10.337795 5.549480 5.497634 4.564084 8.071725 2.756587 5.673657 3.864851 3.866563 6.975173 4.938841 4.923864 2.178460 8.845865 9.036644 1.096665 3.428848 9.342915 8.811248 2.165717 3.914647 3.427129 6.076563 2.325265 3.725284 4.521411 4.529692 3.726283 6.907879 7.378920 8.351503 9.789817 10.030281 9.214413 0.000000 7.392721 9.730677 5.418455 5.421079 4.634440 6.544648 2.790129 4.509657 3.052734 3.047180 6.021561 4.298981 4.298749 2.186566 6.670279 7.856282 3.434932 1.097323 6.653740 7.877279 3.919338 2.160531 3.428480 4.016958 3.846049 3.604989 2.406399 2.404851 3.591391 6.590384 6.466007 6.032772 7.709552 8.520192 8.454362 4.347634 0.000000 2.432061 4.754689 6.740963 5.398486 12.010180 2.778341 7.342096 4.743700 6.995663 6.218280 4.203417 6.131470 5.275129 8.426397 2.208002 3.007158 9.735333 8.363182 1.100542 3.507514 10.817326 9.590366 10.750034 4.232994 7.917928 7.982720 6.685530 5.811175 6.803984 4.841120 4.729849 3.101541 2.558143 2.504764 4.027636 10.015507 7.492327 0.000000 2.443930 5.745353 5.836492 4.703826 10.283592 2.757589 5.918872 3.712239 5.581837 4.855500 3.771107 5.004678 4.226675 6.852736 2.197548 3.698462 8.211038 6.653115 1.099839 4.078103 9.212771 7.843669 9.048464 2.908591 6.650061 6.596231 5.123589 4.265054 5.534848 4.595594 4.369242 2.508682 3.105737 3.695628 4.702542 8.610084 5.736657 1.807587 0.000000 6.429888 2.446196 5.586720 2.433699 11.176492 2.764469 5.852619 3.762187 6.114554 4.697027 3.100269 5.103417 3.346034 7.190668 4.150591 2.206377 8.082657 7.811173 4.546187 1.098933 9.363840 9.128753 9.831947 4.275659 5.836348 7.028838 6.488454 5.088836 4.838639 2.562722 4.071722 4.835294 4.704008 3.103360 2.566024 7.920349 7.432126 4.333599 4.522526 0.000000 5.322612 2.440270 6.577039 3.609257 11.654665 2.786948 6.674440 4.418395 6.851025 5.334104 3.825399 5.942508 4.180905 7.877920 3.701148 2.197694 8.937162 8.202651 3.514916 1.099938 10.117384 9.469411 10.355148 4.491917 6.922920 7.869536 6.944697 5.356700 5.528205 3.765908 4.770194 4.594921 4.239989 2.500432 3.102129 8.971253 7.628802 2.984898 3.536839 1.807267 0.000000 12.169652 12.546969 7.745774 7.702040 2.593399 10.196224 4.747165 7.793967 5.728552 5.726300 9.216584 7.066601 7.052829 3.464050 10.810003 11.247821 2.189851 3.915768 11.105356 10.971677 1.093726 3.436345 2.165806 7.957322 4.692980 5.488133 6.031538 6.038866 5.479827 9.270485 9.622704 10.241355 11.808061 12.182111 11.538486 2.514692 5.012804 11.819918 10.247653 10.127223 10.975683 0.000000 9.486941 12.026176 7.628806 7.623949 2.746696 9.010311 4.747072 6.967835 5.194388 5.187400 8.492040 6.611715 6.608048 3.455894 9.091634 10.297543 3.915761 2.178481 8.939322 10.211659 3.449097 1.097765 2.187466 6.498087 5.584922 5.388514 4.641593 4.642216 5.370356 9.010355 8.916154 8.434033 10.125549 10.946654 10.914403 5.012410 2.483599 9.751671 7.965686 9.725175 9.884797 4.342763 0.000000 11.867167 13.886373 9.289453 9.270094 0.989340 11.106345 6.238195 8.910204 6.891571 6.884434 10.449845 8.386703 8.378331 4.726389 11.324546 12.336949 4.421408 3.945614 11.241783 12.141340 3.244139 2.547809 1.988662 8.611967 6.783200 6.839863 6.584755 6.587169 6.821084 10.828082 10.868304 10.671166 12.363512 13.070138 12.880291 5.374419 4.656624 12.023281 10.261872 11.528030 11.864770 3.566570 2.392869 0.000000 0.2989117 0.0812462 0.0729297 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= 258 258 258 258 261 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 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= 17766 NPrTT= 88115 LenC2= 14223 LenP2D= 43536. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 6.19D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 261 261 261 261 261 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1859.12745380056 -1859.13594028395 -0.008486483388 -1859.41012012520 -0.274179841245 -1859.41648509008 -0.006364964885 -1859.51756685631 -0.101081766228 -1859.52111838075 -0.003551524443 -1859.52133967330 -0.000221292551 -1859.52142163478 -0.000081961478 -1859.52142747202 -0.000005837240 -1859.52133288229 0.000094589730 -1859.52133270806 0.000000174230 -1859.52133316253 -0.000000454471 -1859.52133340018 -0.000000237652 -1859.52133341928 -0.000000019092 -1859.52133342048 -0.000000001201 -1859.52133342061 -0.000000000133 -1859.52133342064 -0.000000000035 -1859.52133342 17 1.853411898836e+03 -8.626589686120e+03 2.788884946736e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306102. IVT= 270926 IEndB= 270926 NGot= 939524096 MDV= 73286635 LenX= 73286635 LenY= 73203250 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.99251609e+00 9.48407434e-01 3.30902494e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 17 17 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.013196028 0.026053483 -0.024128909 0.025661923 -0.017373079 0.022099233 0.026652840 -0.010475581 -0.071328584 0.037051577 -0.052020755 0.040257258 -0.025457671 0.007614345 0.005453602 0.015683845 -0.011708459 -0.012691892 -0.000784979 -0.003739590 -0.001510034 0.014191964 -0.001807226 -0.004834525 -0.010446889 0.003616313 -0.011525067 -0.007295078 -0.004512867 0.013398449 -0.001929873 -0.000146827 0.002633773 -0.029981531 0.014726670 0.053835125 -0.038151457 0.045294769 -0.025403753 0.005990940 -0.009794892 -0.003955677 -0.009529536 -0.000243921 0.005721819 -0.003815930 0.010507901 -0.001010086 0.003109568 -0.005225283 -0.002168156 0.005141046 0.004555459 0.000968732 -0.007797248 -0.013295497 0.020345590 -0.024218149 0.007374488 -0.009773351 -0.003220810 0.000485201 0.000535489 0.002108066 -0.000948941 -0.000518953 -0.000245813 -0.005310604 -0.001838851 -0.002135580 -0.010062206 -0.002802855 -0.000954008 0.008349189 0.003024566 0.004986361 -0.000940051 0.002795297 0.001600885 -0.000294474 0.004471794 0.000758320 0.002741706 -0.004033116 0.004304116 0.001095995 -0.003771702 0.000399381 0.008596453 0.000411426 0.000831467 0.004419464 0.004682401 0.002844814 -0.000136383 0.006610577 0.001287527 -0.000898367 0.001394717 -0.005335067 -0.001641403 0.000759670 -0.001838389 -0.001064559 -0.000544158 0.001836348 -0.002703593 -0.001142826 0.003185170 0.003337238 0.000852263 -0.001594800 -0.000987815 -0.002123213 0.001037732 -0.003656324 -0.002618037 0.006925390 0.004765280 -0.001402968 0.002222136 -0.000336141 -0.003804043 -0.003256833 -0.000981968 0.000023351 -0.002687556 0.007229604 0.002792520 -0.000330248 -0.000456752 -0.000136895 0.071328584 0.014401260 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1859.54680814331 -1859.54683274070 -0.000024597389 -1859.54683234613 0.000000394566 -1859.54683286453 -0.000000518399 -1859.54683290355 -0.000000039022 -1859.54683290888 -0.000000005331 -1859.54683290924 -0.000000000357 -1859.54683290929 -0.000000000049 -1859.54683290929 0.000000000003 -1859.54683291 9 1.852352429883e+03 -8.574832455899e+03 2.763444456881e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306102. IVT= 270926 IEndB= 270926 NGot= 939524096 MDV= 73286635 LenX= 73286635 LenY= 73203250 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.689590 -100.676711 -18.808409 -18.785995 -18.784870 -14.014389 -10.017849 -10.017494 -9.986193 -9.961581 -9.951220 -9.947657 -9.944515 -9.944110 -9.940170 -9.940035 -9.932633 -9.932115 -9.931919 -9.929935 -9.929488 -9.926187 -9.921144 -9.168207 -9.155363 -6.993783 -6.980835 -6.980468 -6.980262 -6.967700 -6.967446 -0.986430 -0.983771 -0.978934 -0.862494 -0.806497 -0.780658 -0.772568 -0.758736 -0.734240 -0.699474 -0.691624 -0.687233 -0.684357 -0.654067 -0.611294 -0.584922 -0.583413 -0.568677 -0.544194 -0.535465 -0.526743 -0.512188 -0.502377 -0.470666 -0.463841 -0.451151 -0.446248 -0.440673 -0.429689 -0.425408 -0.416412 -0.414589 -0.412129 -0.401885 -0.396806 -0.394779 -0.389931 -0.382747 -0.373452 -0.367836 -0.362675 -0.360233 -0.355446 -0.349340 -0.347758 -0.340604 -0.333057 -0.330998 -0.327804 -0.323123 -0.321909 -0.318685 -0.308259 -0.301640 -0.258100 -0.255833 -0.248066 -0.245960 -0.243477 -0.235465 -0.228262 -0.209597 -0.184199 -0.103461 -0.081273 -0.058728 -0.042393 -0.033111 -0.015574 0.017478 0.046539 0.056787 0.064333 0.073765 0.076740 0.078354 0.081447 0.088146 0.092842 0.099270 0.105473 0.109451 0.111143 0.112872 0.124957 0.126084 0.139035 0.139726 0.147458 0.149097 0.154350 0.157978 0.161203 0.164593 0.169855 0.176397 0.179139 0.184982 0.188936 0.195688 0.198617 0.204800 0.215975 0.220538 0.222867 0.225845 0.237110 0.246041 0.254348 0.261812 0.268230 0.273919 0.279776 0.281690 0.284335 0.291541 0.294700 0.301762 0.310006 0.311422 0.315348 0.320990 0.325262 0.342709 0.343943 0.348192 0.353531 0.358268 0.361811 0.370940 0.384300 0.387046 0.393891 0.395188 0.400952 0.407943 0.410309 0.416436 0.423408 0.427237 0.436731 0.438645 0.448794 0.450774 0.466682 0.471610 0.476316 0.482917 0.490982 0.494042 0.501517 0.509674 0.521553 0.532000 0.541047 0.552622 0.586104 0.593802 0.598527 0.613369 0.623503 0.631662 0.646540 0.672026 0.682681 0.685619 0.694249 0.697836 0.706211 0.712635 0.716771 0.725288 0.732568 0.740273 0.755603 0.770511 0.803353 0.811516 0.833296 0.836432 0.847414 0.858220 0.865404 0.876582 0.881907 0.897180 0.903648 0.918306 0.927093 0.935361 0.944122 0.955500 0.962051 0.963391 0.986006 0.993821 1.006462 1.029539 1.036784 1.043593 1.057914 1.070291 1.083654 1.095810 1.104154 1.117255 1.128957 1.146593 1.165881 1.171220 1.177513 1.186709 1.222804 1.257743 1.293334 1.325005 1.338597 1.346822 1.394095 1.433391 1.449488 1.476097 1.501124 1.641110 1.681062 1.703361 5.902562 5.904848 5.915613 5.917603 5.922730 5.935783 8.652452 8.684729 22.274454 22.423095 22.466575 22.499609 22.511855 22.515956 22.555467 22.558602 22.593410 22.600192 22.616652 22.631863 22.648492 22.670045 22.680327 22.691408 22.761398 31.513865 41.502702 41.505537 41.518472 217.524244 217.561343 137.017163 137.017165 29.116890 29.116537 29.116767 22.049592 15.955550 15.955695 15.957355 15.957667 15.958069 15.958338 15.957378 15.954004 15.958230 15.957744 15.954902 15.954746 15.954780 15.954495 15.954683 15.954923 15.954524 21.398397 21.398355 20.480059 20.480126 20.497365 20.497642 20.497223 20.497573 2.582809 2.609274 2.681354 1.731310 1.466992 1.540161 2.300483 2.317991 1.685559 1.601392 1.722934 1.565637 2.115238 1.880410 1.799012 1.581504 1.511529 1.677363 1.545615 1.448728 1.638060 1.492077 1.190421 1.078412 1.162997 1.225099 1.639927 1.266244 1.224862 1.365944 1.273459 1.368772 1.229053 1.608784 1.244581 1.387359 1.692437 1.945028 1.283633 1.418803 1.541698 1.383170 1.633021 1.677092 1.540824 1.676001 1.575743 1.559070 1.587087 1.441503 1.718243 1.566504 1.643238 1.569275 2.337646 2.293930 1.136468 2.339137 2.289311 2.281781 2.211008 1.817315 1.821970 2.074425 2.058307 1.418895 1.730583 2.500475 2.544605 1.471575 1.231728 1.191103 1.211635 1.107078 1.453757 1.115452 1.308839 1.347050 1.376836 1.208477 1.368797 1.419190 1.418659 1.609174 1.461283 1.482222 1.432383 1.394756 1.393970 1.318377 1.490038 1.349103 1.497509 1.487827 1.337246 1.521229 1.637779 1.284733 1.553715 1.424671 1.442178 1.320997 1.536304 1.396370 1.318645 1.410921 1.375804 1.442837 1.437447 1.540738 1.550169 1.508135 1.771564 1.437572 1.475619 1.452969 1.755473 1.844335 1.524664 1.867471 1.641979 1.870635 1.477876 1.749996 1.835605 1.953931 2.132132 1.889261 1.827079 1.953525 2.290597 1.992204 1.744077 2.279122 2.131443 2.530192 2.271820 2.149095 2.452535 1.993950 2.058128 2.210192 1.879770 2.429659 1.864813 2.074000 1.760257 2.473123 2.028314 2.300610 2.522430 2.498814 2.039676 1.957318 1.995033 1.954203 2.778392 2.405322 2.761402 3.147551 2.770979 2.215632 2.479982 2.470003 2.359668 2.465793 2.420853 2.650576 3.138895 2.693030 3.000117 3.156687 2.280598 2.735101 2.501683 2.441819 2.651136 2.736817 2.683701 2.784365 2.718849 2.905828 2.792416 2.887838 2.795396 2.838603 2.782054 2.765771 2.905864 2.925175 3.006299 3.025044 2.966292 2.942208 3.008948 3.076993 2.807305 3.089263 3.199202 2.690937 2.912272 2.811153 2.863445 2.784780 2.739460 2.778930 2.693258 2.723122 2.677728 2.754100 2.712317 2.934956 2.763586 2.834348 2.868020 2.818040 2.753731 2.805748 2.857873 3.193804 2.964643 3.065209 3.839888 5.094617 5.079300 5.062893 16.521550 16.529612 16.522118 16.532119 16.559848 16.562734 34.755230 34.771811 57.410578 57.415466 57.406555 57.409015 57.411094 57.409118 57.407095 57.396177 57.390298 57.393545 57.385039 57.390040 57.392473 57.386420 57.394769 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0.92498 1.12515 0.14334 0.07728 0.32073 1.17433 0.81401 0.72016 0.65861 0.85921 0.92196 0.83412 0.06183 0.22061 0.02360 1.17430 0.81387 0.72828 0.61239 0.88638 0.90363 0.86015 -0.00073 0.18069 0.07711 1.17427 0.81406 0.72425 0.67944 0.87032 0.91443 0.89726 0.12148 0.21663 0.16346 1.17427 0.81406 0.72462 0.68071 0.85380 0.91983 0.90899 0.08130 0.23141 0.18981 1.17429 0.81419 0.72731 0.69487 0.81808 0.89265 0.93143 0.05832 0.16159 0.20225 1.17469 0.81373 0.79100 0.37562 0.91205 0.71007 0.81199 0.05490 0.11735 0.07890 1.17469 0.81371 0.79285 0.36449 0.87341 0.73105 0.82805 0.04022 0.09837 0.08298 1.17436 0.81396 0.75035 0.40031 0.88877 0.90761 0.79634 -0.16836 -0.34620 0.19633 1.17435 0.81425 0.73569 0.61433 0.95708 0.79580 0.87870 0.23222 0.01228 0.12365 1.17435 0.81423 0.73686 0.61257 0.83949 0.92554 0.86575 0.13257 0.17456 0.05826 1.17440 0.81403 0.75258 0.56306 0.90925 0.93721 0.76180 0.08498 0.19905 0.24445 1.17437 0.81402 0.75027 0.53955 0.91871 0.92575 0.77295 0.13443 0.08574 0.24115 1.17454 0.81401 0.74027 0.76646 0.96351 0.71735 0.88523 0.27937 0.08196 0.15482 1.17452 0.81401 0.73924 0.77689 0.79632 0.90394 0.86945 0.15146 0.23999 0.11597 1.17434 0.81411 0.74964 0.54527 0.93414 0.90643 0.78736 0.12022 0.07064 0.24092 1.17432 0.81412 0.74296 0.55074 0.90473 0.92130 0.80850 0.07219 0.15223 0.27067 1.17448 0.81404 0.77638 0.32336 0.77513 0.94643 0.80166 -0.00546 -0.07726 0.19079 0.50430 0.23471 0.51587 0.22563 0.50810 0.21778 0.50774 0.25933 0.50791 0.25996 0.50812 0.21708 0.51167 0.23695 0.50990 0.23270 0.51472 0.25381 0.51120 0.25043 0.51452 0.25723 0.51238 0.24956 0.51552 0.24461 0.51697 0.26104 0.51171 0.21832 0.51065 0.23027 0.50744 0.18163 0.51096 0.23456 0.51059 0.23337 0.51319 0.26425 0.48410 0.15889 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 Cl O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.074947 -0.085322 -0.171453 -0.184262 -0.427670 -0.115207 -0.288440 -0.236075 -0.575595 -0.578801 -0.474979 0.159705 0.200183 0.586509 -0.338343 -0.334176 -0.440811 -0.356932 -0.577509 -0.581769 -0.343071 -0.411762 0.280442 0.260988 0.258503 0.274127 0.232930 0.232130 0.274791 0.251380 0.257396 0.231468 0.238366 0.228248 0.238065 0.239863 0.221987 0.269968 0.259076 0.310922 0.254474 0.256037 0.222566 0.357003 0.00000 -2.02790616e+00 1.28183959e+00 -1.41104938e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.1544 3.2581 -0.3587 6.1084 -167.5564 -158.2854 -167.2862 -8.3165 -9.6419 6.7895 -3.1805 6.0906 -2.9102 -8.3165 -9.6419 6.7895 -367.4439 -67.6807 -14.1064 -227.9098 70.3351 -65.8900 -106.0258 21.7802 3.7529 28.4971 -15663.2458 -2931.9950 -1730.6622 -481.8041 -633.7760 -399.8582 339.0167 -250.1183 245.2623 -2825.5731 -2937.8803 -786.1074 394.5977 -119.5558 46.1430 0 -1859.5468329 6.165E-9 1.586E-5 -2.3645933,4.5282312,-2.1636379,-6.1830971,-7.1684912,5.0478474 C01 [X(C17H21Cl2N1O3)] -2.0279062 1.2818396 -0.1411049 @ -0.000002556 0.000011449 -0.000005662 0.000012234 -0.000005367 0.000013129 -0.000016176 0.000021964 0.000020632 0.000004350 -0.000000111 -0.000011133 0.000000943 -0.000002813 -0.000002375 -0.000023402 0.000043456 0.000011843 -0.000020923 -0.000002206 -0.000056832 0.000030487 -0.000005280 0.000021109 -0.000020931 -0.000021747 0.000049666 0.000017524 0.000026958 0.000033678 -0.000023808 -0.000035217 -0.000003988 0.000036710 -0.000017953 -0.000066061 0.000007713 0.000003046 0.000033862 0.000016281 0.000002388 0.000006715 -0.000007281 0.000011958 -0.000010335 0.000043178 -0.000028837 0.000023414 -0.000007695 -0.000005640 0.000002364 -0.000002896 -0.000000999 0.000001850 0.000005580 -0.000012837 0.000012698 -0.000030077 0.000025845 -0.000024788 0.000011567 -0.000003068 -0.000003961 0.000011513 -0.000007929 -0.000004931 -0.000019253 0.000001760 0.000000531 -0.000008496 0.000003799 -0.000006724 -0.000000546 0.000000763 0.000004459 0.000000002 -0.000001726 -0.000003670 0.000003307 0.000005862 -0.000012748 -0.000006092 -0.000009600 -0.000008938 -0.000001324 -0.000003021 -0.000000069 -0.000007051 0.000008886 0.000001689 0.000000594 0.000005315 0.000001902 0.000003174 0.000001126 -0.000014729 -0.000005312 -0.000006474 0.000006587 -0.000011030 0.000004005 -0.000004410 0.000013617 -0.000003551 -0.000009917 0.000000030 -0.000001442 -0.000000467 0.000001206 0.000001335 -0.000003405 -0.000003582 0.000000059 -0.000001249 0.000001419 0.000003252 0.000001082 -0.000004808 -0.000000201 0.000003382 0.000006772 -0.000002327 0.000007640 -0.000003554 -0.000002206 0.000001395 -0.000002518 0.000002410 -0.000002057 0.000001109 -0.000005086 -0.000001184 337.0927999999998 AuxInfo=1/0/N:17,18,21,22,19,20,15,16,9,10,11,14,7,23,8,12,13,1,2,6,5,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(16,17)(18,19)(22,23)/CRV:1.3,2.3,3.3,4.3,12.3,14.3,16.3,17.3,22.1,23.1/rA:44ClClO1O1ONCCCCCC3C3C3CCC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s7;s6s8;s3s8s9;s4s8s10;s7;s6;s6;s14;s14;s1s15;s2s16;s17;s18;s5s21s22;s8;s7;s9;s9;s10;s10;s11;s11;s15;s15;s16;s16;s17;s18;s19;s19;s20;s20;s21;s22;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000282046 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C17H21Cl2NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 337.0927999999998 0 1 AuxInfo=1/0/N:17,18,21,22,19,20,15,16,9,10,11,14,7,23,8,12,13,1,2,6,5,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(16,17)(18,19)(22,23)/CRV:1.3,2.3,3.3,4.3,12.3,14.3,16.3,17.3,22.1,23.1/rA:44ClClO1O1ONCCCCCC3C3C3CCC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s7;s6s8;s3s8s9;s4s8s10;s7;s6;s6;s14;s14;s1s15;s2s16;s17;s18;s5s21s22;s8;s7;s9;s9;s10;s10;s11;s11;s15;s15;s16;s16;s17;s18;s19;s19;s20;s20;s21;s22;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21088.inp" -scrdir="/scratch/" chk=000282046-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 000282046 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 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000186 0.000048 0.096199 0.025563 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.176884e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2099.4887250425 288 660 288 94 94 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 0 337.0927999999998 AuxInfo=1/0/N:17,18,21,22,19,20,15,16,9,10,11,14,7,23,8,12,13,1,2,6,5,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(16,17)(18,19)(22,23)/CRV:1.3,2.3,3.3,4.3,12.3,14.3,16.3,17.3,22.1,23.1/rA:44ClClO1O1ONCCCCCC3C3C3CCC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s7;s6s8;s3s8s9;s4s8s10;s7;s6;s6;s14;s14;s1s15;s2s16;s17;s18;s5s21s22;s8;s7;s9;s9;s10;s10;s11;s11;s15;s15;s16;s16;s17;s18;s19;s19;s20;s20;s21;s22;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.088373 0.000000 7.033307 7.608699 0.000000 6.926922 4.871033 4.246908 0.000000 11.996247 13.568102 8.874884 8.848847 0.000000 4.150186 4.151403 4.265784 3.397439 10.890447 0.000000 7.858866 8.289095 3.554556 3.522504 5.774991 5.478838 0.000000 5.477002 5.958866 2.457114 2.458618 8.609653 2.508177 3.046819 0.000000 7.150806 8.446983 2.450705 4.101483 6.531120 5.052578 1.564153 2.590491 0.000000 7.050005 7.111364 4.127625 2.446883 6.525088 4.619783 1.564945 2.587996 2.574814 0.000000 5.219583 4.929194 2.870716 2.863436 10.138961 1.482732 4.492059 1.539942 3.968690 3.960679 0.000000 6.482929 7.305881 1.255956 3.480989 8.020206 3.852359 2.550720 1.549927 1.525211 2.961485 2.597335 0.000000 6.394606 5.768427 3.496235 1.255850 8.010250 3.295098 2.539531 1.549679 2.953146 1.523235 2.589372 2.494443 0.000000 8.751404 9.626675 4.859715 4.832499 4.247800 6.841300 1.527632 4.456495 2.558567 2.557247 5.954355 3.906630 3.897551 0.000000 2.814878 5.193840 4.753805 4.671050 11.220401 1.476675 6.129856 3.225685 5.444786 5.375626 2.504937 4.362222 4.293502 7.362459 0.000000 4.895759 2.806920 5.342905 3.862783 12.082435 1.480386 6.600460 3.750901 6.336147 5.634519 2.508784 5.074620 4.204758 8.002038 2.505572 0.000000 10.152929 10.523252 5.695766 5.655200 3.695433 8.017585 2.558321 5.604977 3.638811 3.638275 7.029760 4.926872 4.914242 1.418779 8.650312 9.088817 0.000000 8.407296 10.186683 5.616884 5.605753 3.749570 7.188646 2.569619 4.969649 3.169130 3.164266 6.509500 4.570511 4.565775 1.417615 7.471653 8.444821 2.432250 0.000000 1.896973 5.416089 5.954948 5.143303 11.241157 2.460914 6.615727 4.046969 6.127209 5.631103 3.693735 5.321332 4.779178 7.669536 1.535558 3.214515 9.016066 7.557347 0.000000 5.741372 1.898365 6.052995 3.335487 11.859077 2.469201 6.568525 4.159897 6.668343 5.376900 3.294177 5.592894 4.031355 7.896010 3.651616 1.536198 8.893027 8.380675 3.910860 0.000000 11.104488 11.794837 6.987068 6.949639 2.399719 9.279795 3.863062 6.889611 4.825800 4.823053 8.354989 6.214335 6.202105 2.467074 9.827829 10.383497 1.409171 2.822182 10.081673 10.153667 0.000000 9.520493 11.493354 6.922419 6.909101 2.479399 8.567800 3.869882 6.378999 4.478796 4.472740 7.918686 5.933284 5.927323 2.464602 8.799298 9.820207 2.818004 1.410170 8.789935 9.704494 2.452774 0.000000 10.817797 12.238490 7.519657 7.493975 1.404149 9.520906 4.372564 7.216675 5.164785 5.159624 8.742352 6.638032 6.628500 2.844987 9.891716 10.710126 2.437478 2.442605 9.978796 10.517588 1.413110 1.416807 0.000000 4.649987 6.350377 3.141966 3.153048 8.432072 2.603866 3.325350 1.112101 2.762692 2.750307 2.188262 2.133149 2.130627 4.505640 2.858584 4.016163 5.807648 4.692342 3.392782 4.473761 6.971317 6.065376 7.077828 0.000000 8.621760 8.261019 3.522171 3.465878 6.186325 5.794885 1.108057 3.413570 2.170156 2.169802 4.654642 2.799271 2.780242 2.145809 6.629422 6.764063 2.594063 3.453769 7.260920 6.673817 4.002196 4.610401 4.823985 3.985179 0.000000 8.002422 9.342050 2.578202 5.002319 6.420828 5.947326 2.206041 3.526212 1.102456 3.533250 4.751509 2.156693 3.938884 2.824543 6.300018 7.208268 3.587231 3.510757 7.084318 7.613129 4.688518 4.629269 5.122955 3.769576 2.490063 0.000000 6.546861 8.759135 3.135833 4.622959 6.380087 5.123063 2.189731 2.873110 1.109115 2.864084 4.282759 2.157702 3.380421 2.773466 5.244958 6.516456 4.043606 2.846878 5.739759 6.906274 5.033918 4.125498 5.063878 2.591847 3.083570 1.789125 0.000000 6.420631 7.398610 4.622159 3.152291 6.384033 4.661919 2.192011 2.859929 2.860597 1.108769 4.263736 3.373476 2.158903 2.779465 5.157412 5.788187 4.051194 2.849436 5.166828 5.588518 5.040699 4.127982 5.068432 2.566205 3.084646 3.877798 2.704392 0.000000 7.849531 7.213651 5.042182 2.576804 6.404229 5.319487 2.205740 3.526092 3.532715 1.102390 4.744397 3.952210 2.157430 2.818051 6.200859 6.143531 3.582474 3.497364 6.347736 5.619496 4.678857 4.612851 5.108088 3.755447 2.490508 4.375712 3.877876 1.790907 0.000000 6.166094 4.435710 3.182843 2.478232 10.433422 2.106884 4.684883 2.157432 4.413605 4.136135 1.103420 3.056817 2.650765 6.198296 3.405831 2.523875 7.118578 6.939771 4.522278 3.009986 8.492142 8.341784 9.031009 3.050298 4.605256 5.133491 4.935811 4.666210 4.729893 0.000000 5.365019 5.646959 2.464496 3.866488 10.557917 2.161361 4.958531 2.171536 4.122023 4.725324 1.111259 2.635259 3.484012 6.401830 2.700740 3.101555 7.453595 6.954824 4.127675 4.174832 8.774134 8.351192 9.168354 2.720990 5.089110 4.711993 4.433855 5.016096 5.596309 1.780671 0.000000 2.973941 6.161277 4.114644 4.841362 10.583018 2.117650 5.626223 2.893477 4.730687 5.105056 2.528946 3.733524 4.199035 6.795134 1.105376 3.410385 8.103757 6.848715 2.162670 4.522655 9.245763 8.158592 9.267644 2.379065 6.196110 5.510667 4.437601 4.842565 6.053813 3.596754 2.473798 0.000000 2.948845 5.307124 5.292294 5.542717 12.257773 2.165459 7.102183 4.129079 6.317060 6.421578 3.136812 5.126007 5.264317 8.371970 1.112744 2.689241 9.638795 8.509323 2.177496 4.067818 10.838183 9.838783 10.925836 3.878100 7.537155 7.085824 6.151245 6.252018 7.246697 3.916790 3.044322 1.779015 0.000000 4.421218 2.980349 6.184801 4.880946 12.876779 2.122719 7.515537 4.605750 7.170814 6.514701 3.391834 5.929273 5.154164 8.872413 2.518266 1.105603 10.020672 9.197660 2.965529 2.167328 11.282820 10.552685 11.521428 4.675982 7.761760 8.051943 7.230113 6.533310 7.045115 3.572480 3.818153 3.576084 2.377167 0.000000 5.727638 2.926030 5.212397 4.184796 12.561560 2.158044 6.908980 4.085340 6.580470 6.113484 2.639023 5.192186 4.609818 8.382481 3.181302 1.110993 9.380910 8.963381 4.169431 2.175492 10.727679 10.361806 11.169094 4.567767 6.920954 7.340293 6.900695 6.422233 6.623895 2.359305 2.973355 3.937649 3.133963 1.779287 0.000000 10.600534 10.337794 5.549479 5.497634 4.564085 8.071724 2.756587 5.673657 3.864851 3.866563 6.975173 4.938841 4.923863 2.178460 8.845864 9.036644 1.096665 3.428848 9.342915 8.811248 2.165717 3.914647 3.427129 6.076563 2.325264 3.725283 4.521410 4.529692 3.726282 6.907878 7.378919 8.351503 9.789816 10.030281 9.214413 0.000000 7.392721 9.730678 5.418454 5.421079 4.634439 6.544648 2.790130 4.509658 3.052734 3.047181 6.021561 4.298981 4.298749 2.186566 6.670279 7.856283 3.434932 1.097323 6.653740 7.877280 3.919338 2.160531 3.428480 4.016958 3.846049 3.604989 2.406399 2.404851 3.591391 6.590384 6.466008 6.032771 7.709552 8.520193 8.454363 4.347634 0.000000 2.432061 4.754689 6.740964 5.398486 12.010179 2.778342 7.342096 4.743701 6.995663 6.218279 4.203417 6.131470 5.275129 8.426397 2.208003 3.007159 9.735333 8.363182 1.100543 3.507515 10.817327 9.590366 10.750034 4.232993 7.917928 7.982720 6.685530 5.811175 6.803984 4.841121 4.729850 3.101542 2.558143 2.504765 4.027636 10.015507 7.492327 0.000000 2.443930 5.745354 5.836492 4.703826 10.283593 2.757590 5.918872 3.712240 5.581838 4.855501 3.771107 5.004678 4.226676 6.852736 2.197548 3.698463 8.211039 6.653116 1.099839 4.078103 9.212772 7.843669 9.048464 2.908591 6.650062 6.596231 5.123589 4.265055 5.534849 4.595594 4.369243 2.508683 3.105737 3.695629 4.702542 8.610085 5.736658 1.807587 0.000000 6.429888 2.446196 5.586720 2.433700 11.176493 2.764469 5.852619 3.762187 6.114554 4.697027 3.100269 5.103418 3.346034 7.190668 4.150591 2.206377 8.082657 7.811174 4.546188 1.098933 9.363841 9.128754 9.831947 4.275660 5.836348 7.028838 6.488454 5.088836 4.838640 2.562722 4.071722 4.835295 4.704008 3.103360 2.566024 7.920349 7.432127 4.333599 4.522526 0.000000 5.322613 2.440270 6.577039 3.609257 11.654665 2.786948 6.674439 4.418395 6.851025 5.334104 3.825400 5.942508 4.180906 7.877920 3.701148 2.197695 8.937162 8.202651 3.514917 1.099938 10.117385 9.469411 10.355148 4.491916 6.922920 7.869536 6.944697 5.356700 5.528206 3.765908 4.770195 4.594922 4.239989 2.500432 3.102129 8.971252 7.628802 2.984898 3.536840 1.807267 0.000000 12.169652 12.546969 7.745773 7.702039 2.593400 10.196223 4.747165 7.793966 5.728552 5.726299 9.216583 7.066600 7.052828 3.464050 10.810002 11.247821 2.189851 3.915767 11.105356 10.971677 1.093725 3.436345 2.165806 7.957322 4.692980 5.488132 6.031538 6.038865 5.479827 9.270484 9.622704 10.241354 11.808060 12.182111 11.538486 2.514692 5.012804 11.819918 10.247653 10.127223 10.975683 0.000000 9.486940 12.026176 7.628806 7.623949 2.746695 9.010311 4.747072 6.967834 5.194388 5.187401 8.492039 6.611715 6.608048 3.455893 9.091634 10.297543 3.915761 2.178480 8.939322 10.211659 3.449097 1.097765 2.187466 6.498087 5.584921 5.388514 4.641593 4.642216 5.370356 9.010355 8.916154 8.434032 10.125548 10.946655 10.914403 5.012410 2.483598 9.751671 7.965686 9.725175 9.884797 4.342763 0.000000 11.867167 13.886373 9.289452 9.270093 0.989340 11.106345 6.238196 8.910204 6.891571 6.884434 10.449845 8.386703 8.378331 4.726389 11.324545 12.336949 4.421409 3.945614 11.241783 12.141340 3.244139 2.547809 1.988663 8.611967 6.783200 6.839863 6.584755 6.587168 6.821083 10.828082 10.868304 10.671166 12.363511 13.070139 12.880291 5.374420 4.656623 12.023281 10.261872 11.528031 11.864770 3.566571 2.392869 0.000000 C17H21Cl2NO3 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 0 337.0927999999998 AuxInfo=1/0/N:17,18,21,22,19,20,15,16,9,10,11,14,7,23,8,12,13,1,2,6,5,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(16,17)(18,19)(22,23)/CRV:1.3,2.3,3.3,4.3,12.3,14.3,16.3,17.3,22.1,23.1/rA:44ClClO1O1ONCCCCCC3C3C3CCC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s7;s6s8;s3s8s9;s4s8s10;s7;s6;s6;s14;s14;s1s15;s2s16;s17;s18;s5s21s22;s8;s7;s9;s9;s10;s10;s11;s11;s15;s15;s16;s16;s17;s18;s19;s19;s20;s20;s21;s22;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2989116 0.0812462 0.0729297 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= 17766 NPrTT= 88115 LenC2= 14223 LenP2D= 43536. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 6.19D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 257 258 259 259 259 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1859.15007550116 -1859.07787088309 0.072204618073 -1859.41426785794 -0.336396974855 -1859.43067479749 -0.016406939543 -1859.53970584928 -0.109031051797 -1859.54627180008 -0.006565950794 -1859.54672511326 -0.000453313181 -1859.54681345936 -0.000088346099 -1859.54682455270 -0.000011093338 -1859.54679090150 0.000033651194 -1859.54679048095 0.000000420555 -1859.54679111383 -0.000000632888 -1859.54679136306 -0.000000249227 -1859.54679141232 -0.000000049260 -1859.54679141367 -0.000000001344 -1859.54679141393 -0.000000000264 -1859.54679141397 -0.000000000040 -1859.54679141385 0.000000000123 -1859.54679141 18 1.852352669825e+03 -8.574832845580e+03 2.763444659299e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=878306578. IVT= 271402 IEndB= 271402 NGot= 939524096 MDV= 73286159 LenX= 73286159 LenY= 73202774 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= 41616 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= 939523364 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=878048257. 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= 41616 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= 1.82D-14 1.00D-09 XBig12= 3.88D+02 8.96D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.82D-14 1.00D-09 XBig12= 1.14D+02 2.15D+00. 132 vectors produced by pass 2 Test12= 1.82D-14 1.00D-09 XBig12= 3.30D-01 6.18D-02. 132 vectors produced by pass 3 Test12= 1.82D-14 1.00D-09 XBig12= 1.80D-04 1.05D-03. 92 vectors produced by pass 4 Test12= 1.82D-14 1.00D-09 XBig12= 3.25D-08 1.73D-05. 8 vectors produced by pass 5 Test12= 1.82D-14 1.00D-09 XBig12= 4.60D-12 1.87D-07. 3 vectors produced by pass 6 Test12= 1.82D-14 1.00D-09 XBig12= 1.62D-15 2.69D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 631 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 286.491 16.739 214.115 -12.104 -7.273 167.332 428.504 32.930 405.990 -22.501 -20.867 313.290 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4826.400S 2018-04-25T09:01:57.000+02:00 -100.68959 -100.67671 -18.80841 -18.78599 -18.78486 -14.01436 -10.01784 -10.01749 -9.98619 -9.96158 -9.95122 -9.94765 -9.94451 -9.94411 -9.94016 -9.94003 -9.93263 -9.93211 -9.93192 -9.92994 -9.92949 -9.92619 -9.92115 -9.16821 -9.15536 -6.99379 -6.98083 -6.98047 -6.98027 -6.96770 -6.96744 -0.98643 -0.98377 -0.97893 -0.86248 -0.80650 -0.78066 -0.77257 -0.75873 -0.73424 -0.69948 -0.69163 -0.68723 -0.68435 -0.65406 -0.61129 -0.58492 -0.58341 -0.56867 -0.54419 -0.53546 -0.52674 -0.51219 -0.50238 -0.47066 -0.46384 -0.45115 -0.44625 -0.44067 -0.42969 -0.42541 -0.41641 -0.41459 -0.41213 -0.40188 -0.39681 -0.39478 -0.38993 -0.38274 -0.37345 -0.36783 -0.36267 -0.36023 -0.35545 -0.34934 -0.34776 -0.34060 -0.33306 -0.33100 -0.32780 -0.32312 -0.32191 -0.31868 -0.30826 -0.30164 -0.25810 -0.25583 -0.24807 -0.24596 -0.24347 -0.23546 -0.22826 -0.20960 -0.18418 -0.10345 -0.08127 -0.05873 -0.04239 -0.03311 -0.01558 0.01748 0.04655 0.05679 0.06433 0.07376 0.07675 0.07836 0.08144 0.08815 0.09285 0.09926 0.10548 0.10945 0.11115 0.11288 0.12496 0.12608 0.13903 0.13972 0.14745 0.14910 0.15435 0.15798 0.16120 0.16459 0.16986 0.17641 0.17914 0.18498 0.18893 0.19568 0.19861 0.20479 0.21597 0.22054 0.22288 0.22584 0.23711 0.24604 0.25434 0.26182 0.26824 0.27395 0.27978 0.28172 0.28435 0.29156 0.29472 0.30176 0.31002 0.31142 0.31536 0.32099 0.32525 0.34270 0.34394 0.34821 0.35354 0.35830 0.36182 0.37094 0.38428 0.38706 0.39396 0.39518 0.40094 0.40795 0.41031 0.41647 0.42342 0.42725 0.43673 0.43864 0.44882 0.45081 0.46670 0.47163 0.47633 0.48293 0.49100 0.49406 0.50154 0.50968 0.52158 0.53202 0.54108 0.55263 0.58610 0.59382 0.59854 0.61336 0.62350 0.63156 0.64655 0.67202 0.68265 0.68562 0.69425 0.69785 0.70620 0.71264 0.71680 0.72525 0.73257 0.74029 0.75561 0.77053 0.80337 0.81152 0.83332 0.83647 0.84746 0.85823 0.86540 0.87659 0.88191 0.89718 0.90365 0.91831 0.92710 0.93536 0.94413 0.95551 0.96205 0.96339 0.98601 0.99383 1.00646 1.02944 1.03678 1.04359 1.05792 1.07029 1.08366 1.09581 1.10416 1.11726 1.12896 1.14660 1.16587 1.17121 1.17751 1.18672 1.22281 1.25774 1.29333 1.32501 1.33859 1.34682 1.39410 1.43340 1.44950 1.47612 1.50116 1.64111 1.68108 1.70338 5.90254 5.90487 5.91565 5.91758 5.92272 5.93578 8.65244 8.68472 22.27445 22.42310 22.46658 22.49961 22.51186 22.51596 22.55546 22.55861 22.59341 22.60020 22.61666 22.63186 22.64849 22.67005 22.68033 22.69141 22.76140 31.51389 41.50270 41.50554 41.51848 217.52424 217.56134 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 Cl O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.074936 -0.085318 -0.171517 -0.184308 -0.427673 -0.115120 -0.288453 -0.236166 -0.575750 -0.578718 -0.474991 0.159940 0.200257 0.586774 -0.338332 -0.334188 -0.440864 -0.357190 -0.577499 -0.581861 -0.343052 -0.411682 0.280434 0.260960 0.258498 0.274144 0.232964 0.232094 0.274783 0.251369 0.257389 0.231457 0.238352 0.228241 0.238062 0.239863 0.222039 0.269966 0.259072 0.310933 0.254484 0.256008 0.222532 0.357004 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 Cl Cl O O O N C C C C C C C C C C C C C C C C C -0.074936 -0.085318 -0.171517 -0.184308 -0.070669 -0.115120 -0.029955 0.024793 -0.068642 -0.071842 0.033767 0.159940 0.200257 0.586774 0.131477 0.132114 -0.201002 -0.135151 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