Gaussian 09 GINC-KIMIK2024 CBGUSER 000028794 EM64L-G09RevD.01 3-May-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 269.06519999999983 0 1 AuxInfo=1/0/N:11,9,10,7,8,15,17,14,6,13,18,16,12,2,1,5,3,4/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:35ClClN2NNCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s6;s7;s8;s9s10;s3s4s5;s4;s13;s13;s1s14;s15;s2s16s17;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s5;s5;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11579.inp" -scrdir="/scratch/" chk=000028794.chk nprocshared=4 mem=7GB #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 000028794 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 35 35 14 14 14 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 34.9688527 34.9688527 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 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 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 13 13 14 14 15 15 16 17 17 16 18 6 12 12 13 30 12 31 32 7 8 19 9 20 21 10 22 23 11 24 25 11 26 27 28 29 14 15 16 33 17 34 18 18 35 1.7289 1.7286 1.4694 1.2923 1.3887 1.4115 1.0168 1.3829 1.0147 1.0124 1.5292 1.529 1.0956 1.5285 1.0966 1.0975 1.5285 1.0977 1.0961 1.5254 1.097 1.096 1.5253 1.096 1.0968 1.0969 1.0958 1.3943 1.3943 1.3948 1.0858 1.3947 1.0869 1.3948 1.3949 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 12 12 13 12 12 31 3 3 3 7 7 8 6 6 6 9 9 20 6 6 6 10 10 22 7 7 7 11 11 24 8 8 8 11 11 26 9 9 9 10 10 28 3 3 4 4 4 14 13 13 16 13 13 17 1 1 14 15 15 18 2 2 16 3 4 4 4 5 5 5 6 6 6 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 16 16 16 17 17 17 18 18 18 12 13 30 30 31 32 32 7 8 19 8 19 19 9 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 11 26 27 26 27 27 10 28 29 28 29 29 4 5 5 14 15 15 16 33 33 17 34 34 14 18 18 18 35 35 16 17 17 117.4278 129.9615 116.4011 113.0045 120.6039 123.5035 115.8283 109.2372 109.0495 111.5804 112.1527 105.2373 109.5701 112.7312 110.2507 108.9653 109.2671 108.5759 106.8652 112.7541 108.655 111.0443 108.4568 109.1648 106.5421 111.6897 109.6727 109.5297 109.4531 109.6042 106.7663 111.6932 109.5089 109.6997 109.5556 109.497 106.7608 111.5981 109.4451 109.6467 109.4525 109.6459 106.9386 123.9867 126.1062 109.9005 119.9727 119.9348 120.0924 119.9528 121.3721 118.631 119.9503 120.7683 119.2814 117.8352 122.1655 119.9993 120.0031 119.0204 120.9765 122.1801 117.8178 120.0021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 6 6 13 13 30 30 12 12 30 30 31 31 32 32 3 3 3 8 8 8 19 19 19 3 3 3 7 7 7 19 19 19 6 6 6 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 4 4 15 15 4 4 14 14 13 13 33 33 13 13 34 34 1 1 14 14 15 15 35 35 3 3 3 3 3 4 4 4 4 4 4 4 4 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 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 6 6 6 12 12 12 12 12 12 13 13 13 13 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 7 8 19 4 5 3 5 3 5 14 15 14 15 3 4 3 4 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 11 26 27 11 26 27 11 26 27 10 28 29 10 28 29 10 28 29 9 28 29 9 28 29 9 28 29 16 33 16 33 17 34 17 34 1 18 1 18 18 35 18 35 2 17 2 17 2 16 2 16 148.6061 -88.5051 32.6699 179.6143 0.649 -0.9695 178.1414 169.169 -11.72 -29.0391 150.9417 160.5544 -19.4648 179.8962 0.8086 2.9341 -176.1535 70.2442 -52.1605 -169.1463 -50.7741 -173.1789 69.8354 -169.8346 67.7607 -49.2251 -70.3685 169.3703 52.5061 50.758 -69.5032 173.6326 167.2385 46.9773 -69.8868 52.9819 -68.5401 174.5968 175.9374 54.4154 -62.4477 -67.8503 170.6277 53.7646 -52.9421 -174.4837 68.6562 67.4329 -54.1087 -170.9688 -176.8603 61.5981 -55.262 -54.8303 66.4753 -176.5173 66.8186 -171.8758 -54.8685 -176.4021 -55.0965 61.9109 54.8038 -66.4975 176.4913 176.3184 55.0171 -61.9941 -66.9116 171.7871 54.7759 179.9714 -2.4769 -0.0093 177.5423 -179.9795 -0.0496 0.0013 179.9311 179.9964 0.0178 2.3779 -177.6006 -0.0017 179.9876 -179.9326 0.0567 0.0189 -179.9959 179.9965 -0.0183 179.9961 0.0102 0.007 -179.9789 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 205 210 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 35 35 35 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= 11325 NPrTT= 55705 LenC2= 9883 LenP2D= 31298. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 4.61D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 64 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00406 0.00570 0.00592 0.00602 0.00638 0.00888 0.01079 0.01349 0.01648 0.01884 0.01955 0.02035 0.02139 0.02151 0.02158 0.02172 0.02174 0.02295 0.02341 0.02709 0.03772 0.03998 0.04055 0.04211 0.04497 0.04774 0.04874 0.04945 0.05071 0.05549 0.05790 0.05908 0.06733 0.06844 0.07552 0.07937 0.08080 0.08114 0.08199 0.08495 0.09039 0.11923 0.12101 0.13074 0.13230 0.14728 0.15403 0.15814 0.15929 0.16048 0.16238 0.17182 0.18603 0.19901 0.21727 0.22457 0.22669 0.23431 0.24448 0.24699 0.24933 0.25399 0.26155 0.27927 0.28311 0.29318 0.29403 0.30113 0.30931 0.31781 0.33319 0.33806 0.33943 0.33989 0.34051 0.34074 0.34112 0.34132 0.34142 0.34213 0.34415 0.35138 0.35169 0.35369 0.38591 0.39404 0.41896 0.42029 0.43379 0.44347 0.45027 0.45948 0.46272 0.46526 0.48173 0.49064 0.51833 0.76006 1.13523 RFO step: Lambda=-2.16434106D-07. 1 2 0.00096627 0.00000040 0.00000044 0.00000040 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 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 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 3.43174 3.42872 2.80159 2.47028 2.67327 2.66778 1.92966 2.67020 1.92548 1.92073 2.93073 2.94862 2.11404 2.92126 2.09059 2.09768 2.92343 2.09775 2.09621 2.92580 2.09166 2.09216 2.92454 2.09290 2.09197 2.09937 2.09229 2.68445 2.69196 2.65634 2.06412 2.65762 2.07259 2.66387 2.66703 2.06702 2.10017 2.25366 2.00698 2.01709 2.10569 2.06825 2.04463 1.89823 1.93677 1.94024 1.91804 1.88143 1.88837 1.95749 1.90229 1.88946 1.92692 1.91096 1.87449 1.95373 1.88641 1.92431 1.90783 1.91835 1.87101 1.94149 1.90095 1.91721 1.90447 1.92726 1.87085 1.93977 1.91482 1.90218 1.92621 1.90538 1.87412 1.93577 1.90919 1.92344 1.90753 1.92129 1.86518 2.13163 2.21736 1.93406 2.14645 2.05728 2.07945 2.08498 2.06672 2.13132 2.10334 2.09917 2.08066 2.05395 2.10841 2.12076 2.09936 2.10069 2.08312 2.12962 2.07519 2.07836 2.64700 -1.52431 0.57818 -3.06316 0.09736 0.22610 -2.93165 -2.79726 0.32817 -0.05378 3.08876 2.96901 -0.17164 -2.58620 0.57254 0.16633 -2.95811 1.16611 -0.97307 -3.00682 -0.95722 -3.09640 1.15304 -3.01160 1.13241 -0.90134 -1.14198 3.03921 0.99931 0.95817 -1.14383 3.09946 3.00824 0.90624 -1.13366 0.97522 -1.12454 3.11448 3.10039 1.00062 -1.04354 -1.12258 3.06084 1.01668 -0.97643 -3.11156 1.12418 1.11305 -1.02207 -3.06952 -3.12110 1.02696 -1.02049 -0.96927 1.13607 -3.10138 1.12842 -3.04943 -1.00369 -3.10272 -0.99739 1.04835 0.97138 -1.13494 3.10474 3.09990 0.99358 -1.04993 -1.12734 3.04953 1.00602 3.12603 -0.03512 -0.01651 3.10552 -3.13455 -0.00010 0.00794 -3.14079 -3.13991 0.01340 0.02200 -3.10788 0.00415 3.14038 -3.13038 0.00585 0.00637 -3.13082 3.13589 -0.00130 3.13833 -0.00752 0.00205 3.13938 0.00002 0.00000 0.00000 0.00000 -0.00005 -0.00011 0.00000 0.00004 0.00001 -0.00005 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00003 0.00000 -0.00003 -0.00002 -0.00003 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00003 -0.00001 0.00002 0.00004 -0.00001 0.00010 -0.00022 0.00011 0.00011 0.00000 -0.00003 0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00016 0.00008 0.00008 -0.00013 0.00010 0.00003 -0.00001 -0.00003 0.00004 -0.00002 0.00001 0.00001 -0.00004 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 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0.00005 0.00008 -0.00015 -0.00016 -0.00019 -0.00022 -0.00024 -0.00026 -0.00034 -0.00036 -0.00038 0.00005 0.00005 0.00005 0.00001 0.00001 0.00001 0.00005 0.00005 0.00005 0.00003 0.00005 0.00000 0.00006 0.00009 0.00004 0.00009 0.00011 0.00006 0.00011 0.00024 -0.00010 0.00004 -0.00011 -0.00016 0.00008 0.00003 0.00001 0.00002 -0.00012 -0.00011 0.00002 -0.00005 0.00007 0.00000 0.00002 0.00009 0.00001 0.00007 -0.00003 -0.00009 0.00003 -0.00003 0.00007 0.00000 -0.00010 -0.00009 0.00005 -0.00007 -0.00001 0.00013 0.00002 -0.00008 0.00002 0.00010 0.00001 0.00004 -0.00003 -0.00007 -0.00002 -0.00006 -0.00006 -0.00006 -0.00004 -0.00005 -0.00001 -0.00004 -0.00005 -0.00005 -0.00005 0.00007 0.00004 -0.00001 -0.00001 0.00005 -0.00003 0.00004 0.00006 -0.00002 0.00039 -0.00034 0.00013 0.00027 -0.00002 -0.00008 0.00028 0.00016 0.00008 0.00008 -0.00013 -0.00001 -0.00019 0.00003 0.00010 -0.00011 0.00009 -0.00013 0.00001 -0.00013 -0.00012 0.00016 -0.00004 0.00014 -0.00002 -0.00005 -0.00003 0.00007 0.00008 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-0.00007 -0.00004 0.00010 0.00013 0.00004 0.00011 -0.00006 0.00002 0.00012 0.00005 0.00009 0.00002 3.43181 3.42873 2.80150 2.47019 2.67332 2.66772 1.92965 2.67033 1.92551 1.92065 2.93075 2.94872 2.11406 2.92130 2.09056 2.09761 2.92340 2.09768 2.09615 2.92574 2.09162 2.09211 2.92453 2.09286 2.09192 2.09932 2.09224 2.68451 2.69201 2.65633 2.06411 2.65767 2.07257 2.66391 2.66709 2.06701 2.10056 2.25332 2.00711 2.01736 2.10567 2.06816 2.04491 1.89838 1.93685 1.94032 1.91791 1.88142 1.88818 1.95751 1.90240 1.88935 1.92702 1.91083 1.87450 1.95360 1.88630 1.92447 1.90779 1.91849 1.87099 1.94145 1.90093 1.91728 1.90456 1.92722 1.87081 1.93974 1.91490 1.90215 1.92617 1.90537 1.87415 1.93577 1.90914 1.92338 1.90755 1.92133 1.86524 2.13153 2.21742 1.93411 2.14635 2.05739 2.07944 2.08497 2.06647 2.13158 2.10334 2.09916 2.08066 2.05378 2.10854 2.12080 2.09937 2.10071 2.08310 2.12962 2.07523 2.07833 2.64638 -1.52494 0.57742 -3.06289 0.09759 0.22673 -2.93098 -2.79734 0.32812 -0.05456 3.08812 2.96894 -0.17156 -2.58632 0.57238 0.16676 -2.95773 1.16606 -0.97333 -3.00708 -0.95739 -3.09678 1.15265 -3.01147 1.13233 -0.90143 -1.14185 3.03954 0.99964 0.95846 -1.14333 3.09995 3.00834 0.90654 -1.13336 0.97524 -1.12459 3.11446 3.10061 1.00078 -1.04335 -1.12236 3.06100 1.01686 -0.97674 -3.11185 1.12382 1.11249 -1.02262 -3.07014 -3.12162 1.02646 -1.02106 -0.96922 1.13610 -3.10134 1.12845 -3.04941 -1.00367 -3.10271 -0.99739 1.04836 0.97155 -1.13472 3.10486 3.10011 0.99385 -1.04976 -1.12711 3.04982 1.00621 3.12623 -0.03471 -0.01647 3.10578 -3.13467 -0.00039 0.00797 -3.14094 -3.14006 0.01333 0.02162 -3.10817 0.00408 3.14034 -3.13028 0.00598 0.00641 -3.13071 3.13584 -0.00129 3.13846 -0.00747 0.00214 3.13940 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000216 0.000031 0.004803 0.000966 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.681055e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 13 13 14 14 15 15 16 17 17 16 18 6 12 12 13 30 12 31 32 7 8 19 9 20 21 10 22 23 11 24 25 11 26 27 28 29 14 15 16 33 17 34 18 18 35 1.816 1.8144 1.4825 1.3072 1.4146 1.4117 1.0211 1.413 1.0189 1.0164 1.5509 1.5603 1.1187 1.5459 1.1063 1.11 1.547 1.1101 1.1093 1.5483 1.1069 1.1071 1.5476 1.1075 1.107 1.1109 1.1072 1.4205 1.4245 1.4057 1.0923 1.4064 1.0968 1.4097 1.4113 1.0938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 12 12 13 12 12 31 3 3 3 7 7 8 6 6 6 9 9 20 6 6 6 10 10 22 7 7 7 11 11 24 8 8 8 11 11 26 9 9 9 10 10 28 3 3 4 4 4 14 13 13 16 13 13 17 1 1 14 15 15 18 2 2 16 3 4 4 4 5 5 5 6 6 6 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 16 16 16 17 17 17 18 18 18 12 13 30 30 31 32 32 7 8 19 8 19 19 9 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 11 26 27 26 27 27 10 28 29 28 29 29 4 5 5 14 15 15 16 33 33 17 34 34 14 18 18 18 35 35 16 17 17 120.3307 129.1255 114.9914 115.571 120.6472 118.502 117.1488 108.7604 110.9685 111.1675 109.8956 107.798 108.1954 112.1557 108.9935 108.2581 110.4047 109.4898 107.4005 111.9406 108.0836 110.2548 109.3108 109.9133 107.2007 111.2394 108.9166 109.8482 109.1183 110.4239 107.1917 111.1409 109.7112 108.9868 110.3637 109.17 107.3789 110.9115 109.3888 110.205 109.2935 110.0821 106.8671 122.1336 127.0456 110.8134 122.9825 117.8736 119.1439 119.4603 118.4142 122.1156 120.5123 120.2736 119.2129 117.6828 120.803 121.5107 120.2846 120.3606 119.3541 122.0183 118.8999 119.0814 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 6 6 13 13 30 30 12 12 30 30 31 31 32 32 3 3 3 8 8 8 19 19 19 3 3 3 7 7 7 19 19 19 6 6 6 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 4 4 15 15 4 4 14 14 13 13 33 33 13 13 34 34 1 1 14 14 15 15 35 3 3 3 3 3 4 4 4 4 4 4 4 4 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 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 6 6 6 12 12 12 12 12 12 13 13 13 13 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 7 8 19 4 5 3 5 3 5 14 15 14 15 3 4 3 4 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 11 26 27 11 26 27 11 26 27 10 28 29 10 28 29 10 28 29 9 28 29 9 28 29 9 28 29 16 33 16 33 17 34 17 34 1 18 1 18 18 35 18 35 2 17 2 17 2 16 2 151.6619 -87.3368 33.1272 -175.5063 5.5783 12.9548 -167.9713 -160.271 18.8029 -3.0813 176.9726 170.1119 -9.8341 -148.1784 32.8042 9.5301 -169.4873 66.8134 -55.7528 -172.2779 -54.8445 -177.4107 66.0642 -172.5517 64.882 -51.6431 -65.4305 174.1337 57.2561 54.8993 -65.5365 177.5858 172.3594 51.9236 -64.954 55.8763 -64.4315 178.4468 177.639 57.3312 -59.7905 -64.319 175.3732 58.2515 -55.9453 -178.2791 64.4108 63.7733 -58.5604 -175.8705 -178.8258 58.8405 -58.4697 -55.5349 65.0918 -177.6959 64.6537 -174.7196 -57.5073 -177.7728 -57.1461 60.0662 55.656 -65.0271 177.8886 177.611 56.9279 -60.1564 -64.5917 174.7252 57.6409 179.1084 -2.0124 -0.9462 177.933 -179.5966 -0.0059 0.4552 -179.9541 -179.9035 0.7676 1.2604 -178.0685 0.2376 179.9303 -179.3574 0.3353 0.3652 -179.3828 179.6733 -0.0747 179.8133 -0.4308 0.1176 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 269.06519999999983 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4.347830 4.012177 4.855033 0.000000 4.096912 4.655515 3.011056 1.411730 3.695363 4.481600 5.167361 5.363234 5.376295 5.561700 6.131975 2.552366 0.000000 2.765073 4.139953 2.913019 2.488852 4.440080 4.276422 4.547157 5.240694 4.495226 5.193207 5.425626 3.079771 1.420547 0.000000 4.621451 4.103727 4.415485 2.429542 4.707881 5.883546 6.584071 6.711085 6.750486 6.871053 7.483153 3.791214 1.424526 2.453210 0.000000 1.815999 2.826890 4.263878 3.754396 5.824270 5.552831 5.585589 6.500789 5.310902 6.264058 6.301488 4.480801 2.440910 1.405676 2.805784 0.000000 4.117776 2.785499 5.400758 3.725765 6.036259 6.862781 7.332095 7.728649 7.307948 7.702559 8.128382 5.000099 2.457932 2.830542 1.406352 2.431662 0.000000 2.811906 1.814402 5.349164 4.251928 6.516385 6.732439 6.911891 7.647964 6.693299 7.448298 7.617846 5.288658 2.841362 2.456497 2.443678 1.409657 1.411332 0.000000 6.800081 9.003118 2.155735 3.997292 2.629581 1.118704 2.171944 2.185475 3.512592 3.521395 3.980474 2.622062 4.916818 4.906488 6.257146 6.218138 7.328596 7.320897 0.000000 5.140306 7.875572 2.667079 4.692051 4.510770 2.178506 1.106291 3.503768 2.192277 3.983951 3.515688 3.728075 4.922035 4.227808 6.286588 5.168342 6.947900 6.475922 2.521570 0.000000 6.599249 9.444347 3.414286 5.728152 4.943777 2.171662 1.110042 2.812849 2.183329 3.386317 2.829267 4.493025 6.220767 5.648017 7.636980 6.677776 8.418880 8.007094 2.423324 1.786213 0.000000 7.810873 10.285756 3.444966 5.515832 4.173047 2.177669 2.807783 1.110079 3.377653 2.182043 2.820744 4.163874 6.389528 6.234643 7.750736 7.479857 8.776298 8.667288 2.437490 3.813193 2.617130 0.000000 7.458491 9.479605 2.750658 4.264366 2.959765 2.205349 3.514783 1.109269 3.991168 2.189220 3.513787 3.045064 5.284461 5.442658 6.528249 6.765601 7.661650 7.774784 2.556769 4.353436 3.824672 1.786348 0.000000 3.988648 6.923079 2.728723 4.652063 5.143310 2.838885 2.173535 3.384794 1.106859 2.820705 2.178258 3.986004 4.540914 3.543864 5.858213 4.273621 6.315691 5.650075 3.863103 2.499075 3.090556 4.054337 4.218630 0.000000 5.092871 8.278931 4.030863 6.195836 6.290001 3.524373 2.185771 3.985561 1.107121 3.514123 2.195261 5.333122 6.169875 5.136275 7.505632 5.749133 7.925276 7.157156 4.337162 2.529301 2.507281 4.202408 5.038384 1.781923 0.000000 7.419205 9.806278 4.072257 5.860631 5.271737 3.530769 3.985857 2.185309 3.514084 1.107515 2.194201 4.862996 6.446466 6.161888 7.692305 7.207729 8.542627 8.337992 4.348381 5.032051 4.211352 2.505681 2.516345 3.833519 4.361823 0.000000 5.788567 8.038302 2.763903 4.379036 4.394902 2.843037 3.383382 2.175572 2.820873 1.107023 2.178467 3.601836 4.765436 4.421838 6.000590 5.447885 6.783021 6.555058 3.870251 4.206589 4.060093 3.090828 2.502569 2.639788 3.833074 1.784518 0.000000 7.035337 9.974674 4.393906 6.689370 6.138953 3.421407 2.835196 2.831554 2.184797 2.182976 1.110941 5.562519 7.078496 6.406712 8.459242 7.311074 9.150765 8.648695 4.186357 3.845509 2.658369 2.646072 3.837282 3.093703 2.510116 2.505905 3.092964 0.000000 6.016774 8.882747 4.422870 6.438021 6.472765 4.015144 3.514408 3.512960 2.192513 2.190351 1.107190 5.603675 6.544012 5.728084 7.816684 6.419342 8.322608 7.708066 5.036370 4.358808 3.840693 3.832127 4.354828 2.502911 2.539439 2.536835 2.502151 1.781530 0.000000 6.119232 6.534626 3.235610 1.021131 2.408401 4.479746 5.660958 5.100294 6.190526 5.678806 6.651264 2.065060 2.068847 3.365384 2.547774 4.506996 3.948835 4.756217 4.605981 5.617806 6.547779 6.057825 4.629693 5.607627 7.155059 6.389134 5.014444 7.461827 7.237713 0.000000 7.517516 8.486421 3.287765 2.549096 1.018922 3.833721 5.193950 4.474157 6.205075 5.614163 6.613377 2.121939 3.901432 4.848206 4.678652 6.167002 6.043948 6.689596 3.402936 5.210628 5.766370 5.112400 3.927402 6.014249 7.165692 6.277118 5.378228 7.129395 7.468860 2.327840 0.000000 7.621083 9.172152 2.694534 3.260713 1.016408 2.627080 4.116551 2.946033 5.155451 4.277426 5.320692 2.097702 4.584366 5.163253 5.676226 6.566518 6.979699 7.370874 2.151574 4.441214 4.509642 3.444401 2.390164 5.214265 6.146129 4.858344 4.313069 5.682234 6.256926 3.395069 1.736784 0.000000 2.911408 5.017888 2.166274 2.718289 4.166705 3.369712 3.490962 4.369151 3.414239 4.306101 4.410689 2.765848 2.165114 1.092286 3.434847 2.191242 3.922308 3.455149 4.102887 3.239783 4.597753 5.312469 4.734061 2.505441 4.080561 5.333265 3.660577 5.359541 4.783874 3.713376 4.752633 4.714331 0.000000 5.718208 4.949951 4.940088 2.654545 4.687283 6.365853 7.247292 7.113021 7.535330 7.402683 8.174981 4.065187 2.192591 3.451352 1.096768 3.902475 2.164792 3.431498 6.616222 6.994428 8.254628 8.135295 6.771918 6.707682 8.358025 8.154472 6.551917 9.117484 8.563989 2.331073 4.468363 5.691236 4.344320 0.000000 4.979997 2.894912 6.440756 4.602800 6.874717 7.909482 8.417471 8.748277 8.397704 8.725936 9.193232 5.944406 3.450979 3.924339 2.174697 3.421509 1.093822 2.168366 8.337037 8.020496 9.500292 9.803296 8.618709 7.397861 9.008902 9.529656 7.780418 10.223851 9.360814 4.646403 6.777721 7.849124 5.016084 2.494540 0.000000 0.5445480 0.1783895 0.1428583 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= 224 224 224 224 224 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11325 NPrTT= 55705 LenC2= 9833 LenP2D= 31016. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 4.87D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 223 223 223 223 223 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1588.44615439429 -1588.37187804780 0.074276346486 -1588.71925826936 -0.347380221558 -1588.74206682616 -0.022808556803 -1588.86744012946 -0.125373303299 -1588.86976421915 -0.002324089688 -1588.87111024325 -0.001346024105 -1588.87126925121 -0.000159007952 -1588.87127925124 -0.000010000035 -1588.87135311455 -0.000073863309 -1588.87135261326 0.000000501292 -1588.87135345621 -0.000000842954 -1588.87135368941 -0.000000233197 -1588.87135370635 -0.000000016938 -1588.87135370705 -0.000000000707 -1588.87135370722 -0.000000000164 -1588.87135370717 0.000000000045 -1588.87135370720 -0.000000000030 -1588.87135371 18 1.584052812307e+03 -6.834454157808e+03 2.115705290377e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 939524096 MDV= 586481122 LenX= 586481122 LenY= 586427781 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.01099077e+00 2.46917322e+00 3.02084177e-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 17 17 7 7 7 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 -0.003887361 -0.038229134 0.007164562 0.032398566 -0.026814561 -0.003702739 0.004859914 -0.013902196 -0.006705335 0.027499289 0.006177035 0.001501581 -0.009958071 0.025724126 0.005448155 0.007896944 -0.003980144 -0.003386973 -0.000802400 -0.006941761 -0.002617496 -0.008981095 -0.001875014 0.005136545 0.002533121 -0.002718577 -0.002922645 0.001144288 -0.000948611 0.003664346 0.000445035 -0.004398737 0.000814932 -0.004093015 -0.001125037 0.003634350 -0.026769111 0.003266155 0.000080679 -0.004226230 -0.014003108 0.006419957 0.009752516 0.009921473 -0.002539886 -0.002266113 0.024988578 -0.004042703 0.001187136 0.010057919 0.000330768 -0.008337375 0.012492484 -0.000584344 -0.005990162 0.012898590 -0.002299789 0.003571634 0.004252222 -0.003841290 -0.008476790 0.001839525 -0.000885738 -0.008906671 0.000714141 -0.000863836 0.003099374 0.006467926 0.003756889 0.006598410 0.000814121 0.000881566 -0.001605321 -0.004764424 -0.006006515 -0.003180191 -0.000969160 0.007175952 0.006961928 -0.000224917 0.000354033 -0.008905375 0.000070080 -0.000824308 0.000701938 -0.007373331 0.002213314 -0.000954827 0.004013496 -0.000737825 -0.000558358 0.002713553 0.001199658 -0.000865909 -0.004741971 -0.001984151 -0.005061351 0.001795551 -0.002858518 0.000152253 0.006135606 -0.001950960 0.005023379 -0.001331895 -0.001022235 0.038229134 0.009078803 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1588.89198959381 -1588.89202182504 -0.000032231230 -1588.89202136628 0.000000458763 -1588.89202211206 -0.000000745785 -1588.89202216460 -0.000000052538 -1588.89202218057 -0.000000015965 -1588.89202218127 -0.000000000699 -1588.89202218129 -0.000000000025 -1588.89202218130 -0.000000000012 -1588.89202218 9 1.582881219368e+03 -6.786399961986e+03 2.092382050374e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 939524096 MDV= 586481122 LenX= 586481122 LenY= 586427781 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= 26565 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 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 -100.700300 -100.698740 -14.042576 -14.025088 -13.970330 -10.010644 -9.970122 -9.965558 -9.965514 -9.927590 -9.924829 -9.920103 -9.907867 -9.892035 -9.882094 -9.880925 -9.879820 -9.876149 -9.179225 -9.177684 -7.005286 -7.003725 -6.991138 -6.990711 -6.989718 -6.989075 -0.915155 -0.843683 -0.817909 -0.803546 -0.768744 -0.753216 -0.733036 -0.679978 -0.672129 -0.659756 -0.654756 -0.590326 -0.565521 -0.548626 -0.537990 -0.524404 -0.504057 -0.501303 -0.473931 -0.464883 -0.433815 -0.427030 -0.424245 -0.407948 -0.399874 -0.390900 -0.387783 -0.379188 -0.375846 -0.354616 -0.349371 -0.332792 -0.330590 -0.328064 -0.323525 -0.316177 -0.302028 -0.290110 -0.289696 -0.273617 -0.268401 -0.257649 -0.256053 -0.254400 -0.250437 -0.223492 -0.211031 -0.198511 -0.184623 -0.048255 -0.042907 -0.034649 0.007299 0.019171 0.033764 0.056049 0.089613 0.094873 0.100748 0.103987 0.109156 0.114732 0.121502 0.125272 0.136930 0.145225 0.151674 0.158859 0.171422 0.174961 0.178990 0.187169 0.192061 0.194249 0.202115 0.209400 0.212849 0.217561 0.220552 0.226162 0.237091 0.242472 0.248514 0.254226 0.263219 0.267798 0.290169 0.295604 0.299225 0.305381 0.314334 0.319676 0.322070 0.330210 0.334720 0.339608 0.349692 0.352735 0.360472 0.364205 0.370819 0.379189 0.383415 0.392789 0.402166 0.409918 0.414020 0.416540 0.425125 0.429889 0.439645 0.446547 0.457697 0.461821 0.470243 0.484842 0.489355 0.499840 0.513402 0.519866 0.520256 0.532394 0.540501 0.556405 0.583700 0.607317 0.622290 0.624238 0.645491 0.662990 0.674786 0.682078 0.689163 0.716066 0.721472 0.735706 0.742007 0.754413 0.763583 0.796894 0.813605 0.828854 0.859052 0.866548 0.881898 0.893999 0.904968 0.932309 0.945372 0.962491 0.965871 0.982305 0.997093 1.016599 1.033740 1.038992 1.050540 1.060719 1.096350 1.122279 1.131038 1.144989 1.152841 1.170065 1.182435 1.191942 1.225447 1.233606 1.236254 1.259618 1.290479 1.357492 1.386805 1.402309 1.435676 1.483901 1.490991 1.567729 5.862649 5.864548 5.898511 5.905306 5.927563 5.965303 8.757446 8.913129 22.257046 22.411804 22.481916 22.534450 22.567522 22.605413 22.618309 22.633435 22.663926 22.681356 22.692861 22.694032 22.780668 31.447003 31.516012 31.579781 217.653617 217.826004 137.016892 137.016869 22.045294 22.046924 22.046022 15.960051 15.955778 15.955011 15.958078 15.959766 15.955118 15.954863 15.952801 15.957773 15.957345 15.958414 15.958582 15.958168 21.398242 21.398222 20.478839 20.478810 20.497815 20.497953 20.497645 20.498055 1.851879 1.862204 2.037560 1.922601 2.775146 2.108819 1.459606 1.904032 1.912143 1.401237 1.703026 1.742977 1.606092 1.556840 1.375305 1.522868 1.466462 1.379703 1.410155 1.504574 1.725222 1.269117 1.208502 1.346165 1.580271 1.181417 1.401936 1.071156 1.133174 1.329845 1.854074 1.219203 1.305956 1.456610 1.151632 1.383325 1.455469 1.800742 1.326302 2.192371 1.220327 1.427660 1.489816 2.520666 1.585023 1.664753 1.717081 1.834864 1.725367 1.480220 1.718649 2.640179 1.952834 2.508067 1.646628 1.436979 1.482547 1.490400 1.223701 1.329796 1.154204 1.099544 1.184966 1.272593 1.555889 1.302610 1.531746 1.286248 1.370818 1.494608 1.531249 1.321872 1.534192 1.518175 1.368739 1.328721 1.336047 1.233549 1.342327 1.039359 1.246320 1.381558 1.454781 1.667604 1.534595 1.509375 1.224201 1.367226 1.406928 1.378456 1.391768 1.457246 1.412399 1.434825 1.517043 1.532075 1.566226 1.872330 2.080424 1.499075 1.596470 2.119382 1.708562 1.686704 1.881326 2.039831 1.973496 1.768051 2.240232 2.194321 2.439973 2.688086 2.342668 2.173870 2.791151 2.218165 2.142963 1.853330 2.281569 2.558062 2.455228 2.304973 2.198345 2.796215 2.346104 3.127856 2.564258 2.282743 2.400782 2.852494 3.021295 2.204888 2.421544 2.763399 2.867352 2.562813 2.481262 2.111913 2.111205 2.573252 2.638993 2.930971 2.907040 2.682193 2.873875 2.770482 2.861948 2.998099 3.046052 2.998739 3.026982 2.900667 2.975902 3.002164 3.047403 3.015133 2.928245 2.942521 2.738199 2.942746 2.702754 2.691686 2.957674 2.763786 2.998434 2.778741 2.745596 2.829196 3.543523 2.911603 2.777507 3.058212 3.090821 3.109370 3.373163 2.973157 3.726453 3.834837 16.525661 16.520282 16.516031 16.576551 16.580278 16.511882 34.834223 34.908907 57.408593 57.397398 57.420758 57.408391 57.406336 57.413191 57.410940 57.395297 57.371461 57.383693 57.390168 57.388011 57.384729 80.071456 80.072325 80.070658 561.855736 562.043819 1.582881219368D+03 PT18916S Wed May 3 18:07:26 2017 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 Cl Cl N N N 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 0.017264 0.014621 -0.117012 -0.503724 -0.695685 -0.114556 -0.443295 -0.449211 -0.399865 -0.385262 -0.393616 0.265286 0.545952 -0.302533 -0.479847 -0.111983 -0.177811 -0.171740 0.167743 0.213970 0.183285 0.192533 0.213052 0.227975 0.194032 0.194578 0.210890 0.188001 0.203446 0.281436 0.294989 0.339633 0.304921 0.236379 0.256154 0.00000 -10.01064 -9.97012 -9.96556 -9.96551 -9.92759 -9.92483 -9.92010 -9.90787 -9.89203 -9.88209 -9.88093 -9.87982 -9.87615 -9.17923 -9.17768 -7.00529 -7.00372 -6.99114 -6.99071 -6.98972 -6.98907 -0.91515 -0.84368 -0.81791 -0.80355 -0.76874 -0.75322 -0.73304 -0.67998 -0.67213 -0.65976 -0.65476 -0.59033 -0.56552 -0.54863 -0.53799 -0.52440 -0.50406 -0.50130 -0.47393 -0.46488 -0.43381 -0.42703 -0.42425 -0.40795 -0.39987 -0.39090 -0.38778 -0.37919 -0.37585 -0.35462 -0.34937 -0.33279 -0.33059 -0.32806 -0.32352 -0.31618 -0.30203 -0.29011 -0.28970 -0.27362 -0.26840 -0.25765 -0.25605 -0.25440 -0.25044 -0.22349 -0.21103 -0.19851 -0.18462 -0.04825 -0.04291 -0.03465 0.00730 0.01917 0.03376 0.05605 0.08961 0.09487 0.10075 0.10399 0.10916 0.11473 0.12150 0.12527 0.13693 0.14522 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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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74384 1.22401 0.97476 1.00997 1.09127 0.92238 1.80303 1.78465 1.79972 0.22717 0.22880 0.22799 0.92851 0.69214 0.88008 0.94570 0.62126 0.92248 0.74383 1.22402 0.97469 1.01012 1.09046 0.92141 1.78870 1.79664 1.80210 0.22842 0.22774 0.22778 0.74469 0.84617 0.91062 0.68814 0.83660 0.96326 1.15964 0.83045 0.86492 0.76754 0.96989 1.04506 0.93909 0.09687 0.17907 0.29748 1.15906 0.83124 0.81487 0.75045 0.95893 1.02268 1.15522 0.13186 0.24612 0.41857 1.15908 0.83135 0.81634 0.74600 0.98396 0.94678 1.21436 0.23592 0.18390 0.57204 1.17439 0.81411 0.72903 0.61027 0.78275 0.91200 0.88446 0.02983 0.12657 0.06086 1.17431 0.81417 0.72437 0.64092 0.91184 0.85420 0.88744 0.19850 0.04937 0.16951 1.17433 0.81419 0.72436 0.63294 0.89132 0.88711 0.86916 0.19783 0.14249 0.09122 1.17429 0.81426 0.72265 0.62975 0.90814 0.87536 0.87373 0.17780 0.12205 0.09465 1.17429 0.81427 0.72316 0.62557 0.92419 0.84566 0.88573 0.19150 0.04801 0.14636 1.17431 0.81428 0.72343 0.62256 0.89444 0.88789 0.86822 0.17441 0.13929 0.08363 1.17441 0.81449 0.78027 0.19495 0.83231 0.87202 0.82819 0.01638 0.07006 0.16149 1.17439 0.81411 0.76699 0.30050 0.86830 0.88614 0.81684 -0.10980 -0.14644 0.15288 1.17431 0.81397 0.75052 0.54172 0.96594 0.87384 0.79919 0.11148 0.04454 0.20260 1.17432 0.81415 0.74612 0.54508 0.89790 0.91166 0.82343 0.09084 0.21210 0.25881 1.17446 0.81390 0.73987 0.69931 0.93646 0.77913 0.82813 -0.12409 0.00438 0.21357 1.17438 0.81411 0.75448 0.50752 0.94787 0.87806 0.78924 0.13619 -0.01538 0.19371 1.17441 0.81399 0.73769 0.67749 0.81231 0.87365 0.87050 -0.08164 0.04659 0.21908 0.51729 0.30468 0.51375 0.27977 0.51356 0.30499 0.51299 0.29235 0.51611 0.29155 0.51259 0.26841 0.51529 0.29100 0.51529 0.29566 0.51184 0.27087 0.51385 0.30333 0.51533 0.28464 0.49765 0.20332 0.49322 0.20145 0.49296 0.17106 0.49578 0.15890 0.51478 0.25935 0.51140 0.23496 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 Cl Cl N N N 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 -0.027766 -0.025389 -0.150022 -0.489001 -0.689720 -0.124273 -0.424632 -0.424942 -0.392672 -0.378750 -0.382446 0.255430 0.476082 -0.278131 -0.474423 -0.065116 -0.180180 -0.144084 0.178025 0.206488 0.181446 0.194658 0.192345 0.219006 0.193714 0.189046 0.217291 0.182824 0.200028 0.299024 0.305324 0.335982 0.345316 0.225872 0.253646 0.00000 -1.32793654e+00 2.52372201e+00 5.25243949e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3753 6.4147 1.3350 7.3704 -121.2691 -106.0728 -125.6517 5.5368 5.7301 0.7279 -3.6046 11.5917 -7.9872 5.5368 5.7301 0.7279 -162.8409 160.9103 84.3604 -54.9646 80.4167 43.8207 -43.5897 25.2334 36.3416 2.3219 -6962.2085 -1907.6069 -670.9758 328.4352 450.3040 195.9932 -219.8962 375.0680 -241.5635 -1484.2000 -1310.4039 -486.3989 -72.9499 154.8247 87.2356 0 -1588.8920222 4.362E-9 2.404E-5 -2.679901,8.6181778,-5.9382768,4.1164961,4.2601937,0.5411698 C01 [X(C13H17Cl2N3)] -1.3279365 2.523722 0.5252439 @ -0.000025787 -0.000014092 0.000007281 0.000001106 -0.000001698 0.000001664 0.000055413 0.000017636 -0.000033053 0.000047169 -0.000033236 0.000026643 -0.000074160 0.000068612 -0.000019250 0.000003034 -0.000048477 0.000017063 -0.000015966 0.000016198 -0.000027246 -0.000009392 0.000042985 -0.000010611 -0.000003965 -0.000033404 0.000020772 0.000016261 -0.000007282 0.000017486 -0.000012532 -0.000013963 -0.000004559 0.000012920 -0.000041171 0.000016061 -0.000067432 0.000056540 -0.000002822 -0.000042575 -0.000067328 -0.000007228 -0.000008301 0.000025536 0.000013795 0.000020776 0.000022359 0.000003445 0.000028792 0.000027116 0.000001339 0.000010748 -0.000011257 -0.000008692 0.000007094 -0.000003853 0.000004732 -0.000012792 -0.000010065 0.000011387 0.000028516 -0.000010281 0.000022196 0.000026634 -0.000007696 0.000006051 -0.000025576 -0.000017373 0.000000358 -0.000014090 0.000006056 -0.000007792 0.000004287 0.000006868 0.000023276 0.000011023 0.000001611 -0.000015287 -0.000018559 0.000003838 -0.000010505 0.000023164 0.000002570 0.000003798 0.000001931 0.000015582 -0.000004144 -0.000002474 0.000003583 -0.000012641 0.000005891 0.000000051 -0.000012778 0.000053746 -0.000025016 0.000004866 -0.000017284 0.000036252 -0.000007048 0.000000426 -0.000006573 -0.000014779 -0.000008046 -0.000000629 -0.000003778 269.06519999999983 AuxInfo=1/0/N:11,9,10,7,8,15,17,14,6,13,18,16,12,2,1,5,3,4/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:35ClClN2NNCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s6;s7;s8;s9s10;s3s4s5;s4;s13;s13;s1s14;s15;s2s16s17;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s5;s5;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000028794 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C13H17Cl2N3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 269.06519999999983 0 1 AuxInfo=1/0/N:11,9,10,7,8,15,17,14,6,13,18,16,12,2,1,5,3,4/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:35ClClN2NNCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s6;s7;s8;s9s10;s3s4s5;s4;s13;s13;s1s14;s15;s2s16s17;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s5;s5;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14139.inp" -scrdir="/scratch/" chk=000028794-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 000028794 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 35 35 14 14 14 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 34.9688527 34.9688527 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 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 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000597 0.000123 0.085527 0.027929 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.519956e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1522.2446929242 230 524 230 75 75 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 35 35 35 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 0 269.06519999999983 AuxInfo=1/0/N:11,9,10,7,8,15,17,14,6,13,18,16,12,2,1,5,3,4/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:35ClClN2NNCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s6;s7;s8;s9s10;s3s4s5;s4;s13;s13;s1s14;s15;s2s16s17;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s5;s5;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.301672 0.000000 5.036277 7.050599 0.000000 5.251530 6.065429 2.382689 0.000000 7.037594 8.326859 2.435365 2.327725 0.000000 6.025271 8.374996 1.482539 3.743725 2.913462 0.000000 5.591283 8.368163 2.466181 4.782371 4.350556 1.550874 0.000000 6.948432 9.284052 2.507631 4.531290 3.473582 1.560342 2.546938 0.000000 4.991677 7.987064 3.041926 5.267280 5.292406 2.569665 1.545865 2.980754 0.000000 6.474412 8.939610 3.073545 5.037188 4.596332 2.575221 2.981200 1.547010 2.550029 0.000000 6.084105 8.941043 3.656926 5.852563 5.615947 3.010791 2.553609 2.552502 1.548266 1.547600 0.000000 5.642328 7.084415 1.307217 1.414635 1.413010 2.421587 3.650118 3.246353 4.347830 4.012176 4.855033 0.000000 4.096912 4.655515 3.011057 1.411730 3.695363 4.481600 5.167361 5.363234 5.376296 5.561700 6.131976 2.552366 0.000000 2.765073 4.139953 2.913019 2.488852 4.440080 4.276422 4.547158 5.240694 4.495227 5.193208 5.425627 3.079771 1.420548 0.000000 4.621451 4.103726 4.415485 2.429542 4.707881 5.883546 6.584071 6.711084 6.750486 6.871053 7.483153 3.791214 1.424525 2.453209 0.000000 1.815999 2.826889 4.263878 3.754397 5.824270 5.552831 5.585590 6.500789 5.310903 6.264059 6.301488 4.480801 2.440911 1.405677 2.805784 0.000000 4.117776 2.785498 5.400759 3.725765 6.036259 6.862781 7.332096 7.728649 7.307949 7.702560 8.128383 5.000100 2.457932 2.830542 1.406352 2.431662 0.000000 2.811906 1.814401 5.349164 4.251929 6.516385 6.732439 6.911892 7.647964 6.693300 7.448299 7.617847 5.288658 2.841363 2.456497 2.443678 1.409658 1.411331 0.000000 6.800081 9.003117 2.155735 3.997292 2.629580 1.118705 2.171943 2.185476 3.512592 3.521395 3.980475 2.622061 4.916818 4.906488 6.257145 6.218138 7.328596 7.320897 0.000000 5.140305 7.875572 2.667079 4.692051 4.510769 2.178506 1.106291 3.503768 2.192277 3.983951 3.515688 3.728074 4.922035 4.227807 6.286587 5.168342 6.947899 6.475922 2.521569 0.000000 6.599248 9.444346 3.414286 5.728152 4.943776 2.171662 1.110042 2.812850 2.183328 3.386317 2.829266 4.493024 6.220767 5.648017 7.636979 6.677776 8.418880 8.007094 2.423324 1.786213 0.000000 7.810874 10.285757 3.444967 5.515832 4.173047 2.177670 2.807783 1.110080 3.377654 2.182043 2.820744 4.163874 6.389528 6.234644 7.750736 7.479858 8.776298 8.667289 2.437491 3.813193 2.617131 0.000000 7.458491 9.479605 2.750658 4.264366 2.959765 2.205349 3.514783 1.109269 3.991169 2.189220 3.513787 3.045064 5.284462 5.442658 6.528250 6.765602 7.661651 7.774785 2.556769 4.353436 3.824672 1.786347 0.000000 3.988647 6.923079 2.728722 4.652063 5.143310 2.838885 2.173535 3.384793 1.106859 2.820705 2.178259 3.986003 4.540915 3.543864 5.858213 4.273621 6.315691 5.650076 3.863102 2.499074 3.090555 4.054337 4.218630 0.000000 5.092870 8.278931 4.030863 6.195837 6.290000 3.524373 2.185772 3.985561 1.107121 3.514123 2.195261 5.333122 6.169875 5.136276 7.505632 5.749133 7.925276 7.157156 4.337162 2.529302 2.507281 4.202409 5.038384 1.781923 0.000000 7.419205 9.806278 4.072257 5.860632 5.271736 3.530769 3.985857 2.185309 3.514085 1.107516 2.194201 4.862996 6.446466 6.161888 7.692305 7.207730 8.542628 8.337993 4.348382 5.032051 4.211352 2.505681 2.516345 3.833519 4.361824 0.000000 5.788566 8.038301 2.763903 4.379036 4.394901 2.843036 3.383382 2.175573 2.820873 1.107024 2.178468 3.601835 4.765436 4.421838 6.000590 5.447885 6.783021 6.555058 3.870251 4.206589 4.060093 3.090829 2.502570 2.639787 3.833074 1.784519 0.000000 7.035336 9.974674 4.393906 6.689370 6.138952 3.421407 2.835196 2.831554 2.184796 2.182976 1.110941 5.562518 7.078497 6.406712 8.459242 7.311075 9.150765 8.648696 4.186357 3.845509 2.658369 2.646073 3.837282 3.093703 2.510116 2.505906 3.092964 0.000000 6.016774 8.882747 4.422870 6.438021 6.472764 4.015144 3.514407 3.512960 2.192512 2.190352 1.107190 5.603675 6.544012 5.728084 7.816683 6.419342 8.322608 7.708067 5.036370 4.358807 3.840692 3.832127 4.354828 2.502911 2.539438 2.536835 2.502151 1.781530 0.000000 6.119232 6.534626 3.235610 1.021131 2.408401 4.479746 5.660958 5.100293 6.190527 5.678805 6.651264 2.065060 2.068847 3.365385 2.547775 4.506997 3.948836 4.756218 4.605981 5.617806 6.547779 6.057825 4.629693 5.607627 7.155059 6.389134 5.014443 7.461827 7.237712 0.000000 7.517515 8.486421 3.287764 2.549096 1.018922 3.833721 5.193949 4.474157 6.205075 5.614162 6.613377 2.121938 3.901431 4.848206 4.678652 6.167002 6.043948 6.689596 3.402936 5.210628 5.766370 5.112399 3.927401 6.014248 7.165692 6.277118 5.378228 7.129394 7.468859 2.327839 0.000000 7.621083 9.172152 2.694534 3.260713 1.016408 2.627080 4.116550 2.946033 5.155451 4.277425 5.320692 2.097703 4.584367 5.163254 5.676226 6.566519 6.979700 7.370874 2.151574 4.441214 4.509642 3.444401 2.390164 5.214265 6.146129 4.858343 4.313068 5.682234 6.256926 3.395069 1.736784 0.000000 2.911408 5.017887 2.166274 2.718290 4.166706 3.369712 3.490963 4.369151 3.414239 4.306102 4.410689 2.765849 2.165115 1.092286 3.434847 2.191242 3.922308 3.455150 4.102888 3.239783 4.597753 5.312470 4.734062 2.505440 4.080561 5.333266 3.660577 5.359541 4.783874 3.713377 4.752633 4.714331 0.000000 5.718207 4.949950 4.940088 2.654545 4.687284 6.365853 7.247292 7.113021 7.535331 7.402683 8.174982 4.065187 2.192590 3.451352 1.096768 3.902475 2.164792 3.431498 6.616222 6.994427 8.254628 8.135295 6.771918 6.707681 8.358025 8.154472 6.551917 9.117484 8.563989 2.331073 4.468363 5.691237 4.344321 0.000000 4.979998 2.894912 6.440756 4.602800 6.874717 7.909482 8.417471 8.748277 8.397705 8.725936 9.193233 5.944406 3.450979 3.924339 2.174697 3.421509 1.093822 2.168366 8.337037 8.020496 9.500292 9.803296 8.618710 7.397861 9.008902 9.529657 7.780418 10.223852 9.360814 4.646403 6.777720 7.849124 5.016084 2.494540 0.000000 C13H17Cl2N3 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 0 269.06519999999983 AuxInfo=1/0/N:11,9,10,7,8,15,17,14,6,13,18,16,12,2,1,5,3,4/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:35ClClN2NNCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s6;s7;s8;s9s10;s3s4s5;s4;s13;s13;s1s14;s15;s2s16s17;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s5;s5;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5445480 0.1783895 0.1428583 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= 11325 NPrTT= 55705 LenC2= 9833 LenP2D= 31016. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 4.87D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 223 223 223 223 223 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1588.50580783743 -1588.27341391857 0.232393918862 -1588.63449933272 -0.361085414146 -1588.82874972042 -0.194250387700 -1588.88360299408 -0.054853273664 -1588.89056687548 -0.006963881397 -1588.89147916307 -0.000912287589 -1588.89174294441 -0.000263781345 -1588.89177200644 -0.000029062028 -1588.89177388373 -0.000001877294 -1588.89199126098 -0.000217377243 -1588.89199172047 -0.000000459497 -1588.89199148529 0.000000235186 -1588.89199202725 -0.000000541965 -1588.89199204061 -0.000000013352 -1588.89199204135 -0.000000000741 -1588.89199204163 -0.000000000283 -1588.89199204165 -0.000000000023 -1588.89199204163 0.000000000026 -1588.89199204 19 1.582881373564e+03 -6.786400110743e+03 2.092382052212e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206435. IVT= 180460 IEndB= 180460 NGot= 939524096 MDV= 586480742 LenX= 586480742 LenY= 586427401 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= 26565 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523512 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359036384. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.16D-14 1.00D-09 XBig12= 4.11D+02 1.37D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.16D-14 1.00D-09 XBig12= 1.01D+02 2.07D+00. 105 vectors produced by pass 2 Test12= 1.16D-14 1.00D-09 XBig12= 6.26D-01 9.55D-02. 105 vectors produced by pass 3 Test12= 1.16D-14 1.00D-09 XBig12= 4.66D-04 2.30D-03. 66 vectors produced by pass 4 Test12= 1.16D-14 1.00D-09 XBig12= 1.06D-07 2.95D-05. 8 vectors produced by pass 5 Test12= 1.16D-14 1.00D-09 XBig12= 1.26D-11 2.74D-07. 2 vectors produced by pass 6 Test12= 1.16D-14 1.00D-09 XBig12= 2.71D-15 4.10D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 496 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 248.122 -9.127 203.436 8.390 7.041 106.105 401.123 -24.700 389.943 22.835 23.110 166.231 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2702.800S Wed May 3 18:18:58 2017 -100.70030 -100.69874 -14.04258 -14.02509 -13.97034 -10.01064 -9.97013 -9.96557 -9.96552 -9.92758 -9.92483 -9.92011 -9.90787 -9.89203 -9.88209 -9.88092 -9.87981 -9.87614 -9.17922 -9.17768 -7.00528 -7.00372 -6.99114 -6.99071 -6.98971 -6.98907 -0.91516 -0.84369 -0.81791 -0.80355 -0.76874 -0.75322 -0.73303 -0.67998 -0.67213 -0.65976 -0.65475 -0.59033 -0.56552 -0.54863 -0.53799 -0.52440 -0.50406 -0.50130 -0.47393 -0.46489 -0.43382 -0.42702 -0.42423 -0.40795 -0.39987 -0.39090 -0.38778 -0.37919 -0.37585 -0.35462 -0.34937 -0.33279 -0.33059 -0.32807 -0.32353 -0.31617 -0.30203 -0.29011 -0.28970 -0.27362 -0.26840 -0.25765 -0.25605 -0.25440 -0.25044 -0.22349 -0.21103 -0.19852 -0.18463 -0.04826 -0.04291 -0.03466 0.00730 0.01917 0.03376 0.05605 0.08962 0.09487 0.10075 0.10400 0.10916 0.11473 0.12150 0.12527 0.13692 0.14523 0.15168 0.15885 0.17141 0.17496 0.17899 0.18717 0.19206 0.19425 0.20212 0.20941 0.21284 0.21755 0.22055 0.22616 0.23709 0.24248 0.24851 0.25423 0.26322 0.26780 0.29017 0.29561 0.29923 0.30538 0.31433 0.31965 0.32208 0.33024 0.33473 0.33961 0.34970 0.35271 0.36050 0.36421 0.37082 0.37918 0.38338 0.39270 0.40217 0.40991 0.41402 0.41657 0.42512 0.42989 0.43964 0.44655 0.45768 0.46182 0.47023 0.48485 0.48937 0.49984 0.51340 0.51986 0.52024 0.53239 0.54050 0.55640 0.58371 0.60730 0.62230 0.62425 0.64550 0.66300 0.67482 0.68207 0.68919 0.71607 0.72148 0.73572 0.74201 0.75442 0.76362 0.79690 0.81360 0.82886 0.85908 0.86657 0.88190 0.89398 0.90497 0.93229 0.94538 0.96247 0.96588 0.98230 0.99705 1.01662 1.03372 1.03899 1.05056 1.06072 1.09635 1.12229 1.13104 1.14499 1.15282 1.17007 1.18243 1.19195 1.22545 1.23361 1.23619 1.25962 1.29049 1.35748 1.38681 1.40230 1.43566 1.48388 1.49103 1.56774 5.86267 5.86454 5.89850 5.90531 5.92756 5.96533 8.75746 8.91314 22.25704 22.41180 22.48193 22.53445 22.56752 22.60542 22.61832 22.63343 22.66393 22.68136 22.69286 22.69404 22.78066 31.44700 31.51601 31.57977 217.65362 217.82601 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 Cl Cl N N N 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 -0.027781 -0.025392 -0.150228 -0.489150 -0.689742 -0.123775 -0.425052 -0.424891 -0.392813 -0.379064 -0.382048 0.255609 0.476053 -0.278109 -0.474319 -0.065070 -0.180212 -0.144144 0.178002 0.206563 0.181522 0.194632 0.192319 0.219034 0.193712 0.189099 0.217365 0.182730 0.199979 0.299041 0.305319 0.335993 0.345338 0.225831 0.253652 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 Cl Cl N N N C C C C C C C C C C C C C -0.027781 -0.025392 -0.150228 -0.190110 -0.048430 0.054226 -0.036967 -0.037941 0.019932 0.027400 0.000661 0.255609 0.476053 0.067228 -0.248489 -0.065070 0.073440 -0.144144 0.00000 -1.65725532e+00 2.37280003e+00 -1.78527990e-01 2.48122481e+02 -9.12728073e+00 2.03436242e+02 8.39018248e+00 7.04147772e+00 1.06104838e+02 0.0031 0.0034 0.0035 2.6420 4.2905 12.2781 28.6365 32.3553 50.8754 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.9290 31.5370 50.8410 77.5031 80.1143 113.4120 143.1247 181.8370 187.6192 196.1159 221.1235 235.1196 281.6824 305.8947 324.4087 340.9412 358.6382 381.8362 407.0816 429.6805 440.8555 446.4923 460.6680 479.8650 496.8891 527.4408 574.7850 613.5146 629.1893 649.1067 675.7213 691.5868 708.2960 775.1182 798.4768 798.8018 814.4506 860.8274 873.6841 878.9946 915.1206 921.9209 929.1742 937.7631 995.3254 1009.9002 1018.3216 1046.3532 1053.5554 1083.8463 1086.3050 1108.2174 1115.3687 1137.7968 1150.2314 1157.6738 1222.4935 1238.5333 1257.3399 1263.7492 1278.1071 1289.6049 1293.7484 1322.9891 1331.1133 1341.5145 1350.2794 1354.6943 1369.9647 1371.6445 1398.5656 1450.9072 1458.0516 1458.7377 1463.2715 1468.1165 1474.9392 1506.7429 1577.6902 1605.0882 1621.5174 1655.9363 2864.3139 2957.0145 2958.2943 2972.7824 2984.0160 2987.8146 3013.0226 3026.6611 3037.7053 3044.8139 3053.3743 3124.8463 3162.9443 3169.2932 3536.5706 3548.1808 3682.6442 7.2538 4.8647 4.5164 4.0977 5.2686 4.3480 4.6612 21.5746 5.1612 4.4978 2.2906 4.8094 3.7228 2.8625 3.7141 1.4349 3.0106 2.2569 3.1003 5.2525 1.2817 3.2257 2.5539 2.2191 3.9920 1.2803 4.5966 3.9439 3.0814 6.9724 5.8980 3.6467 5.8625 1.5093 2.2794 1.7733 2.5667 2.2553 2.1587 2.8116 3.1397 1.3900 1.4488 1.3171 5.3550 2.8292 2.1752 1.5500 1.6906 2.0958 1.7866 1.9270 1.0501 2.1951 1.4426 1.7133 1.5283 1.2898 1.2737 1.3938 2.0666 2.0608 1.4814 1.5481 1.3455 1.4224 1.4415 1.4603 2.7271 1.8247 5.5320 1.0853 1.0927 1.1031 2.3704 1.0926 1.0977 2.8617 4.5882 4.8334 1.3659 3.8222 1.0813 1.0638 1.0593 1.0628 1.0627 1.0624 1.1009 1.0957 1.0982 1.1030 1.1027 1.0899 1.0928 1.0952 1.0469 1.0750 1.1013 0.0033 0.0029 0.0069 0.0145 0.0199 0.0330 0.0563 0.4203 0.1070 0.1019 0.0660 0.1566 0.1740 0.1578 0.2303 0.0983 0.2282 0.1939 0.3027 0.5714 0.1468 0.3789 0.3193 0.3011 0.5807 0.2098 0.8948 0.8746 0.7187 1.7309 1.5867 1.0276 1.7329 0.5343 0.8562 0.6667 1.0031 0.9847 0.9709 1.2799 1.5492 0.6961 0.7370 0.6824 3.1256 1.7001 1.3290 0.9998 1.1056 1.4506 1.2422 1.3944 0.7697 1.6743 1.1245 1.3529 1.3457 1.1657 1.1864 1.3115 1.9890 2.0193 1.4609 1.5965 1.4046 1.5082 1.5485 1.5790 3.0156 2.0227 6.3752 1.3460 1.3687 1.3830 2.9904 1.3875 1.4070 3.8279 6.7288 7.3367 2.1159 6.1752 5.2267 5.4802 5.4620 5.5337 5.5753 5.5876 5.8885 5.9136 5.9707 6.0250 6.0574 6.2702 6.4414 6.4814 7.7151 7.9739 8.8001 0.0687 0.0509 0.2272 4.5073 0.9403 1.7413 1.9816 0.0411 0.3106 0.1160 2.9148 0.7434 0.3240 9.1988 4.2330 37.6848 0.7338 6.9440 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