Gaussian 09 GINC-KIMIK2021 CBGUSER 000016058 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 240.12479999999988 0 1 AuxInfo=1/0/N:17,18,15,16,13,14,11,12,9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:40OOOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s1s7;s2s8;s3s7;s4s8;s3;s4;s5s13;s6s14;s5;s6s17;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13506.inp" -scrdir="/scratch/" chk=000016058.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 000016058 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 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 (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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 7 9 8 10 11 13 12 14 15 17 16 18 9 11 19 10 12 20 21 22 23 24 25 26 27 28 15 29 30 16 31 32 33 34 35 36 18 37 38 39 40 1.4333 1.4334 1.4332 1.4333 1.4208 1.4224 1.4207 1.4225 1.4224 1.4207 1.4208 1.4224 1.501 1.49 1.0813 1.501 1.4901 1.0812 1.0823 1.0821 1.0823 1.0822 1.0969 1.0961 1.0961 1.0968 1.5166 1.0962 1.0955 1.5164 1.0962 1.0956 1.0962 1.0956 1.0963 1.0956 1.5166 1.0955 1.0963 1.0955 1.0963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 15 16 1 1 9 9 11 2 2 10 10 12 1 1 7 7 21 2 2 8 8 23 3 3 3 7 7 25 4 4 4 8 8 27 3 3 3 15 15 29 4 4 4 16 16 31 5 5 5 13 13 33 6 6 6 14 14 35 5 5 5 18 18 37 6 6 6 17 17 39 3 4 5 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 13 14 17 18 11 19 11 19 19 12 20 12 20 20 21 22 21 22 22 23 24 23 24 24 7 25 26 25 26 26 8 27 28 27 28 28 15 29 30 29 30 30 16 31 32 31 32 32 13 33 34 33 34 34 14 35 36 35 36 36 18 37 38 37 38 38 17 39 40 39 40 40 111.5016 111.496 111.4912 111.4929 114.6082 118.7238 121.1825 118.3224 114.1801 114.6084 118.4707 121.1831 118.8366 113.9448 117.5918 117.428 118.8136 118.145 114.9077 117.5954 117.4818 118.8214 118.0775 114.913 109.519 109.7001 109.3004 110.9842 108.8324 108.4737 109.5167 109.6718 109.396 109.115 110.7581 108.3631 109.0457 108.779 110.061 109.6655 109.9106 109.3599 109.0456 108.7645 110.0753 109.7124 109.8766 109.348 109.042 108.8393 110.0021 109.619 109.9652 109.354 109.0447 108.863 110.0309 109.601 109.9464 109.3359 109.0462 109.8822 108.9786 109.9169 109.6453 109.3543 109.0408 109.8441 108.9432 109.9439 109.6704 109.3806 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 11 11 11 14 14 14 12 12 12 17 17 17 15 15 15 18 18 18 16 16 16 11 11 19 19 1 1 1 9 9 9 19 19 19 12 12 20 20 2 2 2 10 10 10 20 20 20 3 3 3 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 5 5 5 37 37 37 38 38 38 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 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 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 11 11 11 13 13 13 12 12 12 14 14 14 15 15 15 17 17 17 16 16 16 18 18 18 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 7 25 26 15 29 30 8 27 28 16 31 32 13 33 34 18 37 38 14 35 36 17 39 40 21 22 21 22 3 25 26 3 25 26 3 25 26 23 24 23 24 4 27 28 4 27 28 4 27 28 5 33 34 5 33 34 5 33 34 6 35 36 6 35 36 6 35 36 6 39 40 6 39 40 6 39 40 -179.9983 57.9629 -60.8534 179.0348 -61.3999 58.3967 -179.9952 60.2905 -58.4316 179.0333 -61.3533 58.4284 -179.9995 -60.457 59.3341 179.0358 -60.4283 59.3765 179.9996 -60.4641 59.3367 179.0299 -60.4278 59.3645 -4.9025 -151.978 145.5632 -1.5123 -93.6555 27.611 146.9111 -160.3303 -39.0638 80.2364 48.0726 169.3391 -71.3607 -4.902 -151.8795 146.1168 -0.8608 146.3457 -93.599 25.6056 79.6694 -160.2753 -41.0707 -72.6585 47.3968 166.6014 59.1237 -59.9341 179.8128 -59.8906 -178.9484 60.7985 179.854 60.7961 -59.457 59.1187 -59.959 179.8333 -59.9057 -178.9833 60.809 179.8454 60.7677 -59.44 -60.8801 178.6389 58.334 178.6053 58.1242 -62.1807 58.3654 -62.1156 177.5795 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 200 240 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 40 40 40 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= 11628 NPrTT= 58414 LenC2= 10071 LenP2D= 31030. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 2.89D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00246 0.00320 0.00576 0.00663 0.00770 0.01081 0.01238 0.01380 0.01405 0.01414 0.01440 0.02225 0.02401 0.02524 0.02866 0.03147 0.03320 0.04276 0.04382 0.05438 0.05443 0.05446 0.05645 0.05696 0.05904 0.05947 0.05994 0.06042 0.06049 0.06054 0.06115 0.06214 0.06310 0.06760 0.09575 0.11035 0.11079 0.11089 0.11102 0.11112 0.11139 0.11163 0.11756 0.13112 0.13510 0.13612 0.13631 0.13635 0.13660 0.13808 0.14146 0.14672 0.14932 0.15610 0.15783 0.16015 0.16022 0.16062 0.16321 0.19642 0.19937 0.21844 0.21977 0.22010 0.22021 0.22037 0.22918 0.24531 0.24914 0.25026 0.25525 0.27480 0.29124 0.30038 0.30624 0.30814 0.31173 0.32771 0.33347 0.33635 0.34005 0.34031 0.34066 0.34098 0.34100 0.34105 0.34110 0.34113 0.34128 0.34173 0.34176 0.34180 0.34181 0.34209 0.34221 0.34385 0.34851 0.35094 0.35722 0.35742 0.35774 0.35794 0.35834 0.36134 0.39259 0.40315 0.42029 0.42084 0.42128 0.42283 0.42333 0.42460 0.42858 5.48014 RFO step: Lambda=-2.30183581D-07. 1 2 3 0.00198322 0.00000304 0.00000000 0.00000265 0.00000017 0.00000017 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 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 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 2.85877 2.85127 2.87353 2.85788 2.76318 2.77016 2.77449 2.76870 2.76338 2.76826 2.76802 2.76556 2.83109 2.85197 2.07346 2.82523 2.85981 2.07150 2.07527 2.07166 2.07477 2.07187 2.10101 2.10944 2.10201 2.10364 2.87692 2.09967 2.10499 2.87746 2.10057 2.10445 2.10037 2.10624 2.09988 2.10598 2.87827 2.10535 2.09982 2.10624 2.10009 1.96735 1.96288 1.97245 1.96988 2.03457 1.97691 2.11358 2.07633 2.00429 1.98474 1.98883 2.10007 2.06679 2.03830 1.99657 2.01084 2.08376 2.08592 2.01958 2.00176 2.00579 2.07976 2.07893 2.02547 1.87225 1.93967 1.92449 1.91273 1.92095 1.89388 1.87250 1.92058 1.93898 1.92303 1.91935 1.88970 1.88607 1.93287 1.91878 1.90569 1.92317 1.89735 1.88758 1.93518 1.91792 1.90338 1.92563 1.89430 1.88451 1.93501 1.92630 1.90623 1.91769 1.89410 1.88496 1.93407 1.92091 1.90453 1.92309 1.89636 1.88628 1.92009 1.93478 1.92456 1.90225 1.89597 1.88493 1.92200 1.93575 1.92187 1.90462 1.89473 3.03316 0.94261 -1.15823 -2.98037 -0.89379 1.20325 3.02442 0.93218 -1.16039 -2.92261 -0.83655 1.25761 -2.97979 -0.89226 1.20703 2.92938 -1.25164 0.84576 -2.98340 -0.89822 1.19974 2.98547 -1.19853 0.89920 0.03178 -2.63873 2.71004 0.03954 -1.63443 0.47325 2.55471 -2.84945 -0.74177 1.33969 0.73761 2.84529 -1.35643 -0.03467 -2.69499 2.67978 0.01947 2.79070 -1.40182 0.67989 1.60114 -2.59138 -0.50968 -1.12003 0.97063 3.05234 1.41180 -0.69383 -2.76961 -0.69186 -2.79749 1.40992 -2.77457 1.40299 -0.67279 1.45850 -0.64527 -2.72600 -0.64750 -2.75126 1.45119 -2.72653 1.45289 -0.62785 -1.45891 2.72500 0.64693 2.72491 0.62564 -1.45244 0.64516 -1.45411 2.75100 -0.00006 -0.00006 -0.00010 -0.00008 0.00000 0.00000 -0.00003 -0.00002 0.00003 0.00001 0.00000 0.00002 -0.00001 0.00004 0.00002 0.00000 0.00004 0.00001 0.00002 0.00002 0.00001 0.00002 0.00003 0.00002 0.00004 0.00001 0.00007 0.00002 0.00001 0.00009 0.00001 0.00001 0.00002 0.00000 0.00002 0.00002 0.00010 0.00001 0.00002 0.00000 0.00002 -0.00002 0.00002 -0.00010 -0.00006 0.00000 0.00003 0.00000 0.00003 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0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00011 -0.00008 -0.00022 -0.00008 -0.00010 -0.00012 -0.00004 -0.00010 -0.00015 -0.00015 -0.00014 -0.00012 0.00002 0.00003 0.00005 0.00000 0.00007 0.00001 0.00005 0.00004 0.00005 0.00000 0.00009 0.00006 0.00009 0.00000 0.00025 0.00006 0.00003 0.00022 0.00005 0.00003 0.00007 0.00002 0.00007 0.00004 0.00028 0.00003 0.00006 0.00001 0.00008 0.00021 0.00029 0.00027 0.00027 0.00002 0.00005 0.00004 -0.00003 -0.00004 0.00002 -0.00004 0.00019 -0.00042 0.00018 0.00012 0.00010 -0.00011 -0.00012 0.00007 0.00001 0.00002 0.00004 -0.00027 0.00018 -0.00006 0.00000 0.00011 0.00000 0.00004 -0.00008 0.00004 -0.00002 0.00007 0.00000 -0.00004 -0.00005 -0.00012 -0.00014 0.00016 -0.00017 0.00024 0.00004 -0.00002 0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00007 -0.00008 0.00012 -0.00020 0.00020 0.00003 0.00009 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-0.00096 -0.00080 -0.00096 -0.00095 2.85861 2.85105 2.87314 2.85768 2.76309 2.77007 2.77437 2.76860 2.76332 2.76815 2.76789 2.76550 2.83107 2.85209 2.07352 2.82525 2.85992 2.07156 2.07533 2.07172 2.07480 2.07191 2.10110 2.10950 2.10213 2.10364 2.87719 2.09973 2.10501 2.87780 2.10061 2.10448 2.10045 2.10624 2.09993 2.10603 2.87862 2.10537 2.09989 2.10624 2.10015 1.96753 1.96310 1.97247 1.96996 2.03446 1.97715 2.11362 2.07653 2.00408 1.98484 1.98876 2.10043 2.06622 2.03845 1.99667 2.01073 2.08388 2.08590 2.01951 2.00196 2.00570 2.07995 2.07859 2.02557 1.87208 1.93974 1.92460 1.91264 1.92110 1.89380 1.87260 1.92061 1.93908 1.92295 1.91936 1.88955 1.88591 1.93273 1.91895 1.90553 1.92334 1.89746 1.88773 1.93513 1.91793 1.90329 1.92562 1.89429 1.88445 1.93498 1.92637 1.90600 1.91783 1.89421 1.88515 1.93406 1.92086 1.90436 1.92313 1.89636 1.88641 1.92005 1.93477 1.92460 1.90207 1.89603 1.88513 1.92203 1.93562 1.92190 1.90444 1.89480 3.03136 0.94099 -1.15989 -2.98223 -0.89602 1.20118 3.02337 0.93117 -1.16131 -2.92170 -0.83569 1.25842 -2.97970 -0.89251 1.20693 2.92879 -1.25212 0.84531 -2.98186 -0.89678 1.20114 2.98473 -1.19910 0.89864 0.03154 -2.63904 2.70979 0.03921 -1.63563 0.47198 2.55338 -2.85056 -0.74294 1.33845 0.73641 2.84403 -1.35776 -0.03482 -2.69505 2.67950 0.01927 2.79179 -1.40068 0.68079 1.60210 -2.59037 -0.50890 -1.11877 0.97194 3.05341 1.41233 -0.69309 -2.76895 -0.69097 -2.79639 1.41093 -2.77383 1.40393 -0.67192 1.45947 -0.64430 -2.72496 -0.64650 -2.75027 1.45226 -2.72546 1.45396 -0.62671 -1.45967 2.72407 0.64602 2.72410 0.62466 -1.45340 0.64437 -1.45507 2.75005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000105 0.000028 0.008507 0.001984 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.452341e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 7 9 8 10 11 13 12 14 15 17 16 18 9 11 19 10 12 20 21 22 23 24 25 26 27 28 15 29 30 16 31 32 33 34 35 36 18 37 38 39 40 1.5128 1.5088 1.5206 1.5123 1.4622 1.4659 1.4682 1.4651 1.4623 1.4649 1.4648 1.4635 1.4981 1.5092 1.0972 1.495 1.5133 1.0962 1.0982 1.0963 1.0979 1.0964 1.1118 1.1163 1.1123 1.1132 1.5224 1.1111 1.1139 1.5227 1.1116 1.1136 1.1115 1.1146 1.1112 1.1144 1.5231 1.1141 1.1112 1.1146 1.1113 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 11 12 15 16 1 1 9 9 11 2 2 10 10 12 1 1 7 7 21 2 2 8 8 23 3 3 3 7 7 25 4 4 4 8 8 27 3 3 3 15 15 29 4 4 4 16 16 31 5 5 5 13 13 33 6 6 6 14 14 35 5 5 5 18 18 37 6 6 6 17 17 39 3 4 5 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 13 14 17 18 11 19 11 19 19 12 20 12 20 20 21 22 21 22 22 23 24 23 24 24 7 25 26 25 26 26 8 27 28 27 28 28 15 29 30 29 30 30 16 31 32 31 32 32 13 33 34 33 34 34 14 35 36 35 36 36 18 37 38 37 38 38 17 39 40 39 40 40 112.721 112.4646 113.0132 112.866 116.5725 113.2686 121.0991 118.9652 114.8373 113.7173 113.9518 120.3253 118.4182 116.7862 114.3948 115.2129 119.3905 119.5144 115.7134 114.6926 114.9236 119.1616 119.1138 116.051 107.2719 111.1347 110.265 109.5916 110.0621 108.5116 107.2861 110.0408 111.0955 110.1816 109.9708 108.2716 108.0641 110.7453 109.9381 109.1881 110.1892 108.7099 108.1503 110.8779 109.8885 109.0554 110.3302 108.5354 107.9742 110.8682 110.3687 109.2192 109.8754 108.5242 108.0003 110.8141 110.0601 109.1213 110.1848 108.6533 108.0758 110.0128 110.8546 110.2693 108.9907 108.6312 107.9988 110.1224 110.9104 110.1149 109.1269 108.5603 -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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 13 13 11 11 11 14 14 14 12 12 12 17 17 17 15 15 15 18 18 18 16 16 16 11 11 19 19 1 1 1 9 9 9 19 19 19 12 12 20 20 2 2 2 10 10 10 20 20 20 3 3 3 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 5 5 5 37 37 37 38 38 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 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 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 11 11 11 13 13 13 12 12 12 14 14 14 15 15 15 17 17 17 16 16 16 18 18 18 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 7 25 26 15 29 30 8 27 28 16 31 32 13 33 34 18 37 38 14 35 36 17 39 40 21 22 21 22 3 25 26 3 25 26 3 25 26 23 24 23 24 4 27 28 4 27 28 4 27 28 5 33 34 5 33 34 5 33 34 6 35 36 6 35 36 6 35 36 6 39 40 6 39 40 6 39 173.7874 54.0079 -66.3619 -170.7625 -51.2102 68.9411 173.2862 53.4102 -66.4856 -167.453 -47.9308 72.0556 -170.7293 -51.1225 69.1576 167.8413 -71.7135 48.4583 -170.9361 -51.4643 68.74 171.0547 -68.6706 51.5203 1.8208 -151.1879 155.2739 2.2652 -93.6457 27.1152 146.3742 -163.2613 -42.5003 76.7586 42.2622 163.0231 -77.7179 -1.9867 -154.4113 153.5399 1.1153 159.8955 -80.3184 38.9546 91.7385 -148.4754 -29.2024 -64.1731 55.613 174.886 80.8902 -39.7535 -158.6871 -39.6404 -160.2841 80.7824 -158.971 80.3853 -38.5482 83.5659 -36.971 -156.1884 -37.0989 -157.6358 83.1469 -156.2189 83.2442 -35.9732 -83.5895 156.1311 37.0661 156.1259 35.8465 -83.2185 36.9651 -83.3143 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 240.12479999999988 AuxInfo=1/0/N:17,18,15,16,13,14,11,12,9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:40OOOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s1s7;s2s8;s3s7;s4s8;s3;s4;s5s13;s6s14;s5;s6s17;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.679060 0.000000 3.205552 6.843375 0.000000 4.990126 3.599675 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0.81415 0.75189 0.57538 0.93347 0.75563 0.95024 0.09174 0.03964 0.17065 1.17432 0.81412 0.75300 0.57971 0.81958 0.88797 0.92949 0.10122 0.05103 0.17589 1.17433 0.81413 0.74808 0.58454 0.79007 0.90302 0.93323 0.07021 0.08107 0.16209 1.17433 0.81414 0.74821 0.58435 0.93630 0.74200 0.94759 0.12048 0.02168 0.16276 1.17433 0.81413 0.74831 0.58193 0.82558 0.86047 0.94048 0.09750 0.04438 0.16738 1.17433 0.81413 0.74843 0.58156 0.78883 0.90188 0.93627 0.01243 0.13679 0.16326 1.17433 0.81413 0.74845 0.58180 0.93299 0.74532 0.94851 0.13060 0.01366 0.16913 1.17433 0.81413 0.74835 0.58242 0.78590 0.91604 0.92419 0.01139 0.14163 0.15835 0.52103 0.22672 0.52170 0.21841 0.52046 0.26818 0.51991 0.25841 0.52055 0.26657 0.51902 0.24961 0.51752 0.27856 0.52043 0.30527 0.52217 0.28326 0.51939 0.28961 0.51904 0.28168 0.52120 0.30440 0.51935 0.28371 0.52119 0.30625 0.51908 0.28391 0.52128 0.30613 0.51903 0.28330 0.52151 0.30768 0.52162 0.30668 0.51909 0.28435 0.52152 0.30686 0.51891 0.28367 -4.8452 -0.9982 -0.0261 4.9470 -104.1494 -78.7471 -104.1619 -10.8839 0.8131 -1.3753 -8.4633 16.9390 -8.4757 -10.8839 0.8131 -1.3753 -139.5361 25.0247 -1.8469 -21.0110 -42.9801 13.6855 12.6975 7.3076 1.4115 1.7245 -4795.1974 -3594.6895 -274.9443 -172.2195 73.9039 -20.2308 -27.5290 4.6054 -3.4615 -1381.2911 -765.6153 -723.4972 34.2104 -15.0378 8.4094 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.12479999999988 AuxInfo=1/0/N:17,18,15,16,13,14,11,12,9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:40OOOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s1s7;s2s8;s3s7;s4s8;s3;s4;s5s13;s6s14;s5;s6s17;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.028073 0.000000 3.299263 6.741324 0.000000 4.617579 3.758835 5.569916 0.000000 5.378366 7.788219 3.026445 5.079944 0.000000 5.928339 6.571740 4.982398 3.059026 3.057439 0.000000 1.512797 5.310909 2.392935 5.594084 5.115491 6.247701 0.000000 3.318276 1.520606 5.606028 2.401301 6.333855 5.133014 4.599116 0.000000 1.508825 5.000927 3.795884 6.117532 6.373464 7.315705 1.498147 4.619795 0.000000 4.029907 1.512326 6.705952 3.324839 7.418920 6.248863 5.486141 1.495046 5.141920 0.000000 2.570766 6.490777 1.462210 6.036296 4.241574 6.064167 1.509196 5.544527 2.618743 6.423450 0.000000 4.413108 2.540404 5.966327 1.468195 6.103368 4.238603 5.470905 1.513345 5.809709 2.609619 6.257759 0.000000 4.545944 7.967320 1.465907 6.303226 2.414555 5.121865 3.729963 6.717902 5.008155 7.754808 2.437774 6.960808 0.000000 5.861505 4.958578 6.221305 1.465134 5.153153 2.417148 6.640903 3.734483 7.353857 4.673663 6.953982 2.438471 6.790375 0.000000 5.456860 8.350370 2.418802 6.103272 1.462320 4.239964 4.789532 6.999808 6.168511 8.159727 3.745834 6.910244 1.522402 6.258658 0.000000 6.300312 6.171348 6.029955 2.419732 4.271919 1.464772 6.928681 4.791595 7.778794 5.675738 6.909661 3.744247 6.269506 1.522685 5.557249 0.000000 6.446644 8.283357 4.245786 5.154281 1.464902 2.416437 6.265852 6.815601 7.557224 7.966343 5.560023 6.257513 3.747403 4.806061 2.441155 3.748208 0.000000 6.582752 7.773213 5.084258 4.271488 2.418761 1.463471 6.747724 6.280897 7.875793 7.302622 6.234611 5.556223 4.797407 3.747303 3.743570 2.439929 1.523117 0.000000 2.191784 5.348596 2.581368 5.678907 5.295880 6.220007 1.097229 4.716084 2.245101 5.786075 2.207422 5.413524 4.021867 6.590260 4.858879 6.985563 6.282087 6.838779 0.000000 2.253365 2.206189 4.604965 2.774681 5.680323 4.995461 3.508164 1.096190 3.614361 2.235323 4.464191 2.233174 5.775822 4.113142 6.195411 4.946081 6.337789 6.021092 3.683335 0.000000 2.202565 5.672330 4.202306 6.704451 6.681031 7.862306 2.250620 5.273595 1.098184 5.582076 2.836745 6.528137 5.189451 7.986231 6.488624 8.290386 7.968058 8.280080 3.178482 4.306890 0.000000 2.210792 4.849307 4.641853 6.570826 7.275779 7.991540 2.250439 4.788178 1.096275 5.253605 3.560945 6.024032 5.939685 7.810888 7.037957 8.406401 8.381767 8.679799 2.569868 3.890990 1.858093 0.000000 5.068726 2.209036 7.565998 3.416906 7.940319 6.440784 6.518661 2.245053 6.221426 1.097922 7.379042 2.815933 8.530635 4.598548 8.817157 5.632648 8.351920 7.509334 6.807775 3.164645 6.622246 6.350223 0.000000 3.750008 2.210579 6.657271 4.080711 7.590674 6.818421 5.258353 2.243271 4.676606 1.096386 6.157897 3.560820 7.676675 5.503199 8.265087 6.332699 8.309456 7.730688 5.730140 2.550246 4.936524 4.823153 1.861396 0.000000 2.636653 6.521632 2.132253 5.958883 4.258508 6.113039 2.153847 5.520584 2.795503 6.204534 1.111807 6.317260 2.675267 6.961471 4.024946 6.817765 5.659599 6.174276 3.093993 4.487080 2.661274 3.870704 7.109796 5.816999 0.000000 3.448408 7.417801 2.124801 7.140324 4.943793 7.029988 2.163222 6.571281 3.039096 7.419844 1.116266 7.318141 2.760766 8.028409 4.172983 7.954458 6.273063 7.107037 2.680175 5.479303 3.100736 3.855793 8.406065 7.095499 1.808379 0.000000 4.527867 2.972037 5.763492 2.124195 6.039076 4.189915 5.342212 2.165412 5.849948 3.476381 6.184581 1.112337 6.829939 2.653831 6.690206 3.980963 6.106281 5.585327 5.065835 2.571185 6.698675 5.984772 3.807424 4.385027 6.435998 7.187846 0.000000 5.374410 2.653922 7.078649 2.138063 7.090618 4.953092 6.505574 2.163371 6.721563 2.723404 7.340299 1.113197 8.055922 2.772793 7.963960 4.199458 7.136981 6.291621 6.442876 3.129247 7.416161 6.849786 2.533684 3.799496 7.362926 8.398649 1.803590 0.000000 4.570616 7.997931 2.130089 6.259970 2.501621 5.229080 4.011959 6.709846 5.074861 7.582534 2.649493 7.036807 1.111096 6.837213 2.159667 6.214988 3.949520 4.774790 4.552342 5.800533 5.061497 6.102853 8.311721 7.407641 2.401376 3.064321 7.080699 8.099906 0.000000 5.204604 8.829491 2.122104 7.378551 3.362001 6.156698 4.150513 7.657372 5.381428 8.685374 2.776917 7.964178 1.113910 7.864895 2.174634 7.352318 4.588005 5.772910 4.390465 6.668142 5.490420 6.266204 9.510449 8.550629 3.130592 2.635200 7.777445 9.069212 1.808137 0.000000 5.963029 5.124321 6.104630 2.131432 5.201726 2.485382 6.566980 4.001263 7.397359 5.155366 6.945984 2.626535 6.753587 1.111572 6.130749 2.158553 4.748070 3.933962 6.335252 4.289739 8.143116 7.776601 5.202577 6.028799 7.128407 7.968386 2.353595 3.031772 6.979315 7.771163 0.000000 6.709944 5.190510 7.311622 2.120591 6.195672 3.357639 7.602591 4.171759 8.202000 4.862332 7.985742 2.801073 7.883253 1.113628 7.346184 2.176469 5.771291 4.584266 7.560017 4.775201 8.821032 8.599497 4.539598 5.772778 7.949047 9.072319 3.147670 2.678700 7.885204 8.964708 1.806316 0.000000 5.511702 8.201852 2.506711 6.082483 2.128776 4.216733 4.748104 6.921068 6.215794 8.204993 3.950802 6.734119 2.160346 6.144443 1.111470 5.615821 2.654846 3.992797 4.563651 6.133891 6.701170 6.960544 8.884320 8.408853 4.483928 4.351999 6.340947 7.784417 3.058483 2.644467 5.822470 7.241306 0.000000 6.491265 9.455298 3.363468 7.090652 2.124908 4.964966 5.754029 8.090234 7.111095 9.224090 4.581799 7.967597 2.171115 7.146056 1.114573 6.297177 2.788890 4.203663 5.839351 7.294553 7.348888 8.000134 9.856833 9.306505 4.802920 4.826613 7.751990 9.003156 2.642833 2.387955 7.026589 8.207197 1.806874 0.000000 6.125201 6.152097 6.040620 2.488982 4.278505 2.130043 6.868809 4.736474 7.596405 5.402484 6.769710 3.946226 6.200324 2.159135 5.657753 1.111209 4.015284 2.654931 7.098407 4.872773 7.976572 8.297497 5.324166 5.924933 6.501255 7.831803 4.434396 4.399082 5.951621 7.304272 3.050751 2.665339 5.915635 6.379347 0.000000 7.411523 7.063899 7.007053 3.359130 4.977716 2.123058 8.014573 5.757235 8.889134 6.576711 7.958240 4.585843 7.141863 2.175223 6.277014 1.114438 4.183560 2.779591 8.032741 5.999690 9.403035 9.505976 6.406619 7.283865 7.872668 8.981757 4.777730 4.856141 7.096250 8.199033 2.662557 2.383201 6.313515 6.900163 1.808017 0.000000 7.418783 9.384634 4.976854 6.196569 2.122320 3.356421 7.148410 7.908067 8.456081 9.023693 6.290818 7.345293 4.200357 5.770770 2.805228 4.584190 1.114104 2.176430 7.188063 7.422204 8.799509 9.317184 9.385654 9.335136 6.355612 6.890503 7.204089 8.198496 4.352630 4.871602 5.730790 6.671597 3.133565 2.696557 4.796526 4.837068 0.000000 6.495628 8.176406 4.265155 5.201403 2.130637 2.483035 6.217411 6.780859 7.583676 8.059213 5.670443 6.125206 4.004085 4.746399 2.636576 3.932881 1.111178 2.157800 6.039331 6.311572 8.126298 8.306397 8.478428 8.490214 5.971105 6.351302 5.781401 7.004829 4.469580 4.769993 4.432129 5.729443 2.361921 3.073341 4.457037 4.342359 1.807469 0.000000 7.674491 8.615900 6.136481 4.978092 3.357740 2.122813 7.845026 7.149168 8.981955 8.139463 7.326209 6.276182 5.767563 4.183822 4.586082 2.779715 2.174810 1.114572 7.894627 6.988694 9.393233 9.770311 8.240543 8.629417 7.271403 8.171621 6.289066 6.891572 5.754735 6.682023 4.344873 4.838661 4.783601 4.865355 3.098116 2.657598 2.381049 2.662174 0.000000 6.409096 7.725339 5.120576 4.278747 2.488416 2.130191 6.690622 6.209090 7.693591 7.058610 6.095906 5.660882 4.746129 4.015398 3.940616 2.656515 2.159667 1.111319 6.957520 5.938750 7.966208 8.568289 7.242408 7.370264 5.839379 6.990428 5.887849 6.387951 4.467310 5.752944 4.458977 4.797602 4.445000 4.383576 2.384479 3.100065 2.665156 3.050236 1.807160 0.000000 0.3207814 0.2665433 0.1512210 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= 210 210 210 210 210 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 11628 NPrTT= 58414 LenC2= 10055 LenP2D= 30925. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 3.47D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 209 209 210 210 210 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -920.210753720625 -920.255554719085 -0.044800998460 -920.428987978384 -0.173433259299 -920.445079371341 -0.016091392957 -920.449830845242 -0.004751473901 -920.450082373724 -0.000251528481 -920.450095640714 -0.000013266990 -920.450133873583 -0.000038232869 -920.450133808819 0.000000064763 -920.450134083890 -0.000000275070 -920.450134097244 -0.000000013355 -920.450134101239 -0.000000003995 -920.450134101390 -0.000000000151 -920.450134101379 0.000000000011 -920.450134101 14 9.178963103039e+02 -4.931295015864e+03 1.706024322509e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399646. IVT= 171846 IEndB= 171846 NGot= 939524096 MDV= 621819651 LenX= 621819651 LenY= 621769034 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.90624192e+00 -3.92729065e-01 -1.02747500e-02 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 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.047939353 -0.034238434 0.024214939 0.055157304 0.024018301 -0.025855880 0.015838427 -0.013539361 -0.020238215 -0.018125009 0.010734587 0.019927387 0.015411301 0.009601366 0.020892166 -0.001697359 0.014465835 -0.023677235 -0.022560006 0.007587662 -0.008260071 -0.026095526 -0.012023882 0.007082791 -0.018359661 0.022298048 -0.011246496 -0.025980574 -0.007272054 0.017919872 -0.004167640 0.011974777 0.000742988 0.007423642 -0.001052895 -0.003335782 -0.003408400 -0.012485342 0.005422483 -0.011066061 -0.007554211 -0.003286242 0.000511952 0.011404128 -0.004655436 0.012242886 0.004474286 0.003311891 0.008906918 -0.009390439 -0.003663469 -0.010214869 0.006056434 0.003608990 0.005832449 -0.006466609 -0.009881248 -0.005069416 0.010961574 -0.003823151 -0.002982578 0.004704409 0.010619172 0.007995433 0.004891917 -0.005714965 0.005301292 -0.007860885 0.005940205 -0.002542029 0.009836366 0.002340572 0.002428265 0.005243803 0.010199804 -0.011418704 0.009649364 -0.003075539 0.002475265 -0.001784900 -0.012857380 0.012541834 -0.001493620 0.002090204 -0.003383324 -0.000118294 0.011615704 -0.012186899 0.005259145 -0.002205099 -0.000037988 -0.005401164 -0.011352923 0.009472224 -0.008959209 0.002490905 -0.004107105 0.001124037 -0.011755663 -0.013628601 -0.001497196 0.002766138 0.003726241 -0.001469149 0.011687864 0.003114745 -0.013631233 -0.001139738 -0.010355626 -0.008994280 0.003207299 -0.001448383 -0.004638580 -0.011343917 -0.004933076 -0.013150796 -0.000674128 -0.002550697 -0.001263504 0.011961202 0.055157304 0.012902140 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -920.484780589521 -920.485370612833 -0.000590023312 -920.485372577103 -0.000001964270 -920.485375003511 -0.000002426407 -920.485408598969 -0.000033595459 -920.485408656969 -0.000000058000 -920.485408831961 -0.000000174991 -920.485408862932 -0.000000030972 -920.485408875306 -0.000000012374 -920.485408875806 -0.000000000500 -920.485408875809 -0.000000000002 -920.485408875810 -0.000000000001 -920.485408876 12 9.162972184046e+02 -4.891403519698e+03 1.687298947662e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399646. IVT= 171846 IEndB= 171846 NGot= 939524096 MDV= 621819651 LenX= 621819651 LenY= 621769034 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 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 -18.772850 -18.760275 -18.752631 -18.752075 -18.749736 -18.748253 -9.958018 -9.952317 -9.950972 -9.944283 -9.941564 -9.938764 -9.937424 -9.935887 -9.935139 -9.931269 -9.928671 -9.927674 -0.962474 -0.937957 -0.936482 -0.928422 -0.920074 -0.911599 -0.712165 -0.693889 -0.667874 -0.642923 -0.620424 -0.598453 -0.579028 -0.548279 -0.538187 -0.536216 -0.532016 -0.511311 -0.463029 -0.452496 -0.448265 -0.441307 -0.435296 -0.429314 -0.423552 -0.412561 -0.406098 -0.393409 -0.392584 -0.380595 -0.374496 -0.366778 -0.358873 -0.342766 -0.341891 -0.333428 -0.330435 -0.324554 -0.322526 -0.309820 -0.303333 -0.276226 -0.270701 -0.261725 -0.258061 -0.255189 -0.248751 -0.216022 -0.206065 -0.199236 -0.193470 -0.191830 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1.061690 1.090537 1.105136 1.118097 1.124327 1.137673 1.146362 1.157664 1.160373 1.176158 1.181526 1.186586 1.219120 1.257647 1.330573 1.337018 1.384779 1.403708 1.449388 1.613751 1.625291 1.757438 1.764187 1.782714 1.791127 22.402393 22.435101 22.479626 22.505729 22.525446 22.547295 22.568615 22.581701 22.592806 22.618884 22.636115 22.659520 41.473633 41.492871 41.529811 41.539197 41.546000 41.550512 29.118508 29.117720 29.117827 29.119047 29.117848 29.118015 15.957093 15.957624 15.958473 15.958500 15.958516 15.958607 15.958498 15.958640 15.958443 15.958524 15.956282 15.957541 2.299307 2.305939 2.415816 2.443128 2.505531 2.563971 1.565108 1.642327 1.754146 1.847250 1.871754 1.786851 1.793370 1.697536 1.468193 1.544237 1.475269 1.474136 1.302642 1.282663 1.279838 1.308279 1.276761 1.274022 1.397798 1.271889 1.325662 1.442212 1.277565 1.336434 1.379403 1.473831 1.333622 1.387447 1.479515 1.351902 1.381684 1.331908 1.775395 1.474654 1.906678 1.876052 2.157227 2.124148 2.065858 2.024862 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2.889091 2.797100 2.631187 2.652236 2.620087 2.728289 2.725655 2.696104 2.717009 2.789982 2.679679 2.693870 2.688796 2.772709 2.784278 2.700931 2.748676 2.870932 2.972749 2.854564 2.787034 2.831455 3.069248 3.037175 3.221056 5.041243 4.951760 5.261841 4.992426 5.196317 5.095832 57.411738 57.409671 57.403861 57.406526 57.408029 57.398200 57.386970 57.387278 57.379757 57.381671 57.381174 57.380306 105.851218 105.849945 105.849768 105.847269 105.846152 105.844864 9.162972184046D+02 PT4248.800S 2017-04-21T17:32:54.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.253253 -0.272446 -0.229208 -0.227669 -0.219834 -0.221431 -0.067339 -0.056356 -0.371752 -0.368453 -0.257088 -0.286332 -0.260760 -0.251827 -0.254497 -0.257920 -0.258904 -0.256737 0.252255 0.259893 0.211364 0.221678 0.212888 0.231372 0.203915 0.174298 0.194574 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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 -18.77285 -18.76027 -18.75263 -18.75207 -18.74974 -18.74825 -9.95802 -9.95232 -9.95097 -9.94428 -9.94156 -9.93876 -9.93742 -9.93589 -9.93514 -9.93127 -9.92867 -9.92767 -0.96247 -0.93796 -0.93648 -0.92842 -0.92007 -0.91160 -0.71217 -0.69389 -0.66787 -0.64292 -0.62042 -0.59845 -0.57903 -0.54828 -0.53819 -0.53622 -0.53202 -0.51131 -0.46303 -0.45250 -0.44827 -0.44131 -0.43530 -0.42931 -0.42355 -0.41256 -0.40610 -0.39341 -0.39258 -0.38059 -0.37450 -0.36678 -0.35887 -0.34277 -0.34189 -0.33343 -0.33044 -0.32455 -0.32253 -0.30982 -0.30333 -0.27623 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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 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|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13274 0.85896 0.97594 0.97004 1.08113 0.96134 1.26282 0.34472 0.27478 0.44109 1.13276 0.85895 0.97835 0.96352 1.08065 1.24552 0.97273 0.34365 0.44923 0.29275 1.13240 0.85935 0.94603 0.91854 1.12840 1.06218 1.21816 0.31109 0.26425 0.42521 1.13241 0.85936 0.94621 0.91652 1.22596 0.99609 1.18362 0.38962 0.21449 0.40536 1.13240 0.85936 0.94632 0.91462 1.22850 0.98397 1.19698 0.39313 0.19373 0.41684 1.13240 0.85936 0.94640 0.91465 0.93347 1.30202 1.17341 0.14861 0.44738 0.41076 1.17443 0.81404 0.76706 0.51548 0.79017 0.84822 0.92291 0.00772 0.06563 0.13237 1.17443 0.81394 0.76580 0.55128 0.85504 0.86314 0.84186 0.09318 0.05962 0.05339 1.17439 0.81426 0.76361 0.60552 0.87976 0.76839 0.94926 0.15262 0.06726 0.18271 1.17441 0.81424 0.76648 0.59404 0.89599 0.92847 0.76827 0.14880 0.19298 0.07154 1.17440 0.81419 0.74898 0.60433 0.90547 0.77333 0.91982 0.08013 0.07048 0.15932 1.17442 0.81415 0.75042 0.61243 0.86967 0.84140 0.87995 0.13320 0.04668 0.15611 1.17441 0.81416 0.74715 0.60521 0.79312 0.88386 0.91344 0.07985 0.07760 0.15889 1.17441 0.81417 0.74734 0.60585 0.92503 0.74557 0.91987 0.12388 0.03171 0.15115 1.17440 0.81417 0.74691 0.60436 0.86138 0.83295 0.89763 0.12045 0.03954 0.15229 1.17441 0.81417 0.74730 0.60418 0.76344 0.92224 0.90496 0.01516 0.15023 0.15018 1.17441 0.81416 0.74723 0.60504 0.92761 0.74009 0.92263 0.12940 0.02854 0.15902 1.17440 0.81417 0.74705 0.60413 0.76747 0.92790 0.89573 0.01551 0.15053 0.14736 0.51287 0.23357 0.50905 0.17352 0.51338 0.27242 0.51290 0.25792 0.51420 0.27601 0.51406 0.26509 0.50977 0.28079 0.51026 0.30982 0.51315 0.28535 0.51250 0.30049 0.50999 0.28281 0.51330 0.31021 0.50985 0.28588 0.51355 0.31105 0.50969 0.28225 0.51311 0.31386 0.50961 0.28020 0.51342 0.31416 0.51359 0.31200 0.50980 0.28316 0.51339 0.31469 0.50966 0.28140 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 O O O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.303560 -0.318113 -0.265622 -0.269628 -0.265853 -0.268464 -0.038027 -0.071678 -0.357791 -0.355227 -0.250464 -0.278428 -0.247680 -0.238974 -0.244086 -0.246270 -0.248140 -0.244262 0.253558 0.317434 0.214203 0.229178 0.209796 0.220851 0.209438 0.179924 0.201500 0.187012 0.207195 0.176491 0.204264 0.175402 0.208065 0.173029 0.210191 0.172416 0.174413 0.207038 0.171920 0.208949 0.00000 -1.76266881e+00 -2.06030059e-01 3.13564696e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.4803 -0.5237 0.7970 4.5806 -102.2715 -81.2449 -105.9024 -11.6923 4.4823 2.0867 -5.7986 15.2280 -9.4295 -11.6923 4.4823 2.0867 -92.2167 32.8990 2.4881 -23.4502 -44.7712 24.7778 11.5715 9.9465 15.2731 7.9803 -4660.3977 -3543.6030 -287.3464 -295.1259 131.4147 -130.5881 2.8327 -34.3178 38.9373 -1419.2838 -824.0828 -710.8845 97.7440 -14.2616 -28.3546 0 -920.4854089 3.942E-9 3.906E-5 -4.3110895,11.321679,-7.0105895,-8.692931,3.3324572,1.5514298 C01 [X(C12H22O6)] -1.7626688 -0.2060301 0.3135647 @ -0.000066507 0.000089315 -0.000020053 -0.000110552 -0.000061506 0.000096422 0.000023304 -0.000002232 0.000004515 0.000055329 -0.000013640 -0.000032014 0.000012056 -0.000003121 0.000019578 0.000023290 -0.000047380 -0.000002017 0.000144577 0.000006632 -0.000010107 0.000128337 0.000039276 -0.000053208 -0.000026534 -0.000116231 0.000032557 0.000023999 0.000005443 -0.000097588 -0.000041852 -0.000023945 -0.000021818 -0.000052704 -0.000045556 0.000054323 -0.000017878 0.000078152 -0.000015956 0.000044683 0.000064013 0.000014394 -0.000042594 -0.000069906 -0.000011081 -0.000082067 -0.000012937 0.000004911 -0.000086308 0.000052795 0.000006047 0.000054475 -0.000048241 0.000003797 -0.000037283 -0.000018725 -0.000019924 -0.000000876 0.000027673 0.000041283 0.000006288 0.000036636 0.000007412 0.000020883 0.000010063 -0.000012752 0.000005226 -0.000002863 0.000030385 -0.000023049 0.000017471 -0.000001597 0.000002080 -0.000001010 0.000024651 -0.000010629 0.000026391 0.000005103 0.000007507 -0.000005057 -0.000042187 0.000006568 0.000000499 -0.000004118 0.000024106 -0.000017238 0.000012804 -0.000004389 0.000014891 0.000005376 -0.000004922 0.000005561 -0.000012986 0.000007493 -0.000008711 0.000002955 0.000021774 0.000013336 -0.000017805 -0.000003020 -0.000004605 0.000002409 -0.000003544 0.000007904 0.000015097 -0.000003421 -0.000016627 -0.000005348 -0.000014463 0.000002483 0.000007095 0.000016803 0.000005771 -0.000015888 -0.000001578 -0.000003226 -0.000006142 0.000005393 0.000018453 0.000011475 240.12479999999988 AuxInfo=1/0/N:17,18,15,16,13,14,11,12,9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:40OOOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s1s7;s2s8;s3s7;s4s8;s3;s4;s5s13;s6s14;s5;s6s17;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000016058 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C12H22O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 240.12479999999988 0 1 AuxInfo=1/0/N:17,18,15,16,13,14,11,12,9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:40OOOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s1s7;s2s8;s3s7;s4s8;s3;s4;s5s13;s6s14;s5;s6s17;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14395.inp" -scrdir="/scratch/" chk=000016058-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 000016058 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 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 (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| 0.000205 0.000051 0.080290 0.027309 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.635024e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1367.3219654990 224 520 224 71 71 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 40 40 40 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 0 240.12479999999988 AuxInfo=1/0/N:17,18,15,16,13,14,11,12,9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:40OOOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s1s7;s2s8;s3s7;s4s8;s3;s4;s5s13;s6s14;s5;s6s17;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.028073 0.000000 3.299263 6.741324 0.000000 4.617579 3.758835 5.569916 0.000000 5.378367 7.788220 3.026445 5.079944 0.000000 5.928339 6.571739 4.982398 3.059026 3.057439 0.000000 1.512797 5.310909 2.392935 5.594084 5.115491 6.247701 0.000000 3.318277 1.520606 5.606028 2.401301 6.333856 5.133014 4.599116 0.000000 1.508824 5.000927 3.795884 6.117531 6.373464 7.315704 1.498147 4.619795 0.000000 4.029907 1.512326 6.705952 3.324838 7.418920 6.248862 5.486141 1.495045 5.141919 0.000000 2.570765 6.490777 1.462210 6.036296 4.241575 6.064167 1.509195 5.544527 2.618742 6.423449 0.000000 4.413109 2.540404 5.966328 1.468194 6.103368 4.238602 5.470905 1.513345 5.809708 2.609618 6.257759 0.000000 4.545944 7.967319 1.465907 6.303226 2.414555 5.121865 3.729962 6.717902 5.008155 7.754807 2.437774 6.960807 0.000000 5.861506 4.958579 6.221306 1.465134 5.153153 2.417148 6.640903 3.734484 7.353857 4.673663 6.953982 2.438471 6.790375 0.000000 5.456861 8.350370 2.418802 6.103273 1.462320 4.239964 4.789532 6.999808 6.168510 8.159727 3.745835 6.910244 1.522402 6.258659 0.000000 6.300313 6.171349 6.029955 2.419733 4.271919 1.464772 6.928682 4.791595 7.778794 5.675738 6.909662 3.744247 6.269506 1.522685 5.557249 0.000000 6.446644 8.283357 4.245787 5.154281 1.464902 2.416437 6.265852 6.815601 7.557224 7.966343 5.560024 6.257513 3.747403 4.806061 2.441156 3.748207 0.000000 6.582752 7.773213 5.084258 4.271488 2.418760 1.463471 6.747724 6.280897 7.875792 7.302620 6.234610 5.556222 4.797406 3.747303 3.743569 2.439928 1.523117 0.000000 2.191783 5.348595 2.581368 5.678907 5.295880 6.220007 1.097229 4.716083 2.245101 5.786075 2.207421 5.413524 4.021866 6.590260 4.858879 6.985563 6.282087 6.838778 0.000000 2.253366 2.206189 4.604966 2.774680 5.680324 4.995461 3.508165 1.096190 3.614361 2.235323 4.464191 2.233173 5.775822 4.113142 6.195411 4.946081 6.337789 6.021091 3.683335 0.000000 2.202564 5.672330 4.202306 6.704450 6.681031 7.862305 2.250619 5.273595 1.098184 5.582076 2.836745 6.528137 5.189451 7.986231 6.488624 8.290386 7.968058 8.280079 3.178482 4.306891 0.000000 2.210792 4.849307 4.641854 6.570826 7.275780 7.991540 2.250440 4.788178 1.096276 5.253605 3.560945 6.024032 5.939685 7.810889 7.037957 8.406402 8.381768 8.679799 2.569869 3.890990 1.858094 0.000000 5.068726 2.209037 7.565998 3.416906 7.940319 6.440783 6.518661 2.245053 6.221426 1.097922 7.379041 2.815933 8.530634 4.598547 8.817157 5.632648 8.351919 7.509333 6.807774 3.164644 6.622246 6.350223 0.000000 3.750008 2.210579 6.657271 4.080711 7.590675 6.818420 5.258352 2.243271 4.676605 1.096386 6.157896 3.560820 7.676675 5.503199 8.265086 6.332700 8.309456 7.730688 5.730139 2.550245 4.936524 4.823153 1.861396 0.000000 2.636653 6.521632 2.132253 5.958883 4.258509 6.113039 2.153847 5.520584 2.795503 6.204534 1.111808 6.317260 2.675267 6.961472 4.024947 6.817766 5.659600 6.174277 3.093993 4.487081 2.661274 3.870705 7.109796 5.816998 0.000000 3.448407 7.417800 2.124801 7.140324 4.943794 7.029987 2.163221 6.571281 3.039096 7.419844 1.116265 7.318140 2.760766 8.028409 4.172983 7.954458 6.273063 7.107037 2.680174 5.479303 3.100736 3.855793 8.406064 7.095498 1.808379 0.000000 4.527868 2.972037 5.763493 2.124194 6.039076 4.189915 5.342213 2.165412 5.849948 3.476380 6.184581 1.112337 6.829939 2.653831 6.690206 3.980963 6.106280 5.585326 5.065835 2.571185 6.698675 5.984773 3.807423 4.385027 6.435999 7.187846 0.000000 5.374411 2.653923 7.078649 2.138062 7.090618 4.953091 6.505574 2.163371 6.721563 2.723404 7.340299 1.113197 8.055921 2.772793 7.963959 4.199458 7.136980 6.291620 6.442875 3.129246 7.416161 6.849786 2.533684 3.799496 7.362926 8.398649 1.803590 0.000000 4.570616 7.997932 2.130089 6.259970 2.501622 5.229080 4.011959 6.709847 5.074860 7.582534 2.649493 7.036808 1.111097 6.837214 2.159668 6.214989 3.949521 4.774791 4.552342 5.800534 5.061497 6.102854 8.311721 7.407641 2.401376 3.064321 7.080700 8.099907 0.000000 5.204604 8.829491 2.122104 7.378551 3.362001 6.156698 4.150513 7.657372 5.381428 8.685373 2.776917 7.964178 1.113911 7.864895 2.174635 7.352318 4.588006 5.772910 4.390466 6.668142 5.490420 6.266204 9.510449 8.550629 3.130592 2.635200 7.777446 9.069212 1.808137 0.000000 5.963029 5.124322 6.104630 2.131433 5.201726 2.485381 6.566981 4.001263 7.397359 5.155365 6.945984 2.626536 6.753587 1.111572 6.130749 2.158553 4.748069 3.933961 6.335252 4.289739 8.143116 7.776602 5.202577 6.028799 7.128408 7.968386 2.353595 3.031772 6.979316 7.771164 0.000000 6.709944 5.190510 7.311622 2.120592 6.195672 3.357640 7.602592 4.171759 8.201999 4.862331 7.985742 2.801073 7.883253 1.113628 7.346184 2.176469 5.771291 4.584266 7.560017 4.775201 8.821032 8.599498 4.539598 5.772779 7.949048 9.072319 3.147670 2.678699 7.885204 8.964709 1.806316 0.000000 5.511702 8.201852 2.506710 6.082483 2.128776 4.216733 4.748104 6.921068 6.215793 8.204992 3.950802 6.734118 2.160346 6.144443 1.111469 5.615821 2.654846 3.992797 4.563650 6.133891 6.701169 6.960544 8.884319 8.408853 4.483928 4.351998 6.340947 7.784416 3.058484 2.644468 5.822469 7.241306 0.000000 6.491265 9.455299 3.363468 7.090652 2.124908 4.964966 5.754029 8.090235 7.111095 9.224090 4.581799 7.967597 2.171116 7.146057 1.114573 6.297178 2.788891 4.203664 5.839351 7.294553 7.348887 8.000135 9.856833 9.306505 4.802920 4.826613 7.751991 9.003156 2.642833 2.387956 7.026589 8.207197 1.806874 0.000000 6.125201 6.152098 6.040620 2.488982 4.278504 2.130042 6.868809 4.736474 7.596405 5.402483 6.769710 3.946226 6.200324 2.159135 5.657753 1.111209 4.015283 2.654931 7.098406 4.872773 7.976572 8.297497 5.324166 5.924934 6.501256 7.831802 4.434396 4.399082 5.951621 7.304272 3.050751 2.665339 5.915634 6.379347 0.000000 7.411523 7.063899 7.007054 3.359130 4.977716 2.123058 8.014573 5.757236 8.889133 6.576710 7.958240 4.585843 7.141863 2.175223 6.277014 1.114438 4.183559 2.779591 8.032741 5.999690 9.403034 9.505976 6.406618 7.283865 7.872668 8.981757 4.777730 4.856141 7.096251 8.199033 2.662557 2.383201 6.313515 6.900163 1.808016 0.000000 7.418783 9.384634 4.976854 6.196570 2.122319 3.356421 7.148409 7.908067 8.456080 9.023693 6.290818 7.345293 4.200356 5.770770 2.805228 4.584190 1.114104 2.176431 7.188063 7.422204 8.799508 9.317185 9.385654 9.335135 6.355612 6.890503 7.204089 8.198495 4.352630 4.871602 5.730790 6.671597 3.133565 2.696557 4.796526 4.837068 0.000000 6.495628 8.176405 4.265155 5.201404 2.130637 2.483036 6.217411 6.780859 7.583675 8.059212 5.670443 6.125206 4.004085 4.746399 2.636575 3.932881 1.111178 2.157800 6.039330 6.311572 8.126297 8.306397 8.478428 8.490214 5.971105 6.351301 5.781401 7.004828 4.469580 4.769993 4.432129 5.729443 2.361920 3.073341 4.457037 4.342359 1.807469 0.000000 7.674491 8.615900 6.136480 4.978092 3.357740 2.122813 7.845026 7.149168 8.981954 8.139462 7.326209 6.276182 5.767562 4.183822 4.586082 2.779714 2.174809 1.114572 7.894626 6.988693 9.393232 9.770311 8.240542 8.629417 7.271403 8.171620 6.289065 6.891571 5.754735 6.682023 4.344873 4.838661 4.783601 4.865355 3.098115 2.657598 2.381050 2.662174 0.000000 6.409097 7.725339 5.120577 4.278748 2.488416 2.130192 6.690623 6.209091 7.693591 7.058610 6.095906 5.660883 4.746129 4.015398 3.940616 2.656516 2.159667 1.111319 6.957520 5.938750 7.966208 8.568290 7.242408 7.370265 5.839380 6.990428 5.887850 6.387951 4.467311 5.752944 4.458977 4.797602 4.445000 4.383576 2.384479 3.100065 2.665156 3.050236 1.807160 0.000000 C12H22O6 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 0 240.12479999999988 AuxInfo=1/0/N:17,18,15,16,13,14,11,12,9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:40OOOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s1s7;s2s8;s3s7;s4s8;s3;s4;s5s13;s6s14;s5;s6s17;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3207814 0.2665433 0.1512210 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= 11628 NPrTT= 58414 LenC2= 10055 LenP2D= 30925. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 3.47D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 210 210 210 210 210 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -920.273309125423 -920.308269706040 -0.034960580616 -920.460053033560 -0.151783327521 -920.472971942874 -0.012918909314 -920.483758222612 -0.010786279738 -920.485152980528 -0.001394757915 -920.485193226083 -0.000040245555 -920.485374651990 -0.000181425907 -920.485373564267 0.000001087722 -920.485375029164 -0.000001464897 -920.485375021073 0.000000008091 -920.485375036042 -0.000000014969 -920.485375036298 -0.000000000256 -920.485375036330 -0.000000000032 -920.485375036 14 9.162973443970e+02 -4.891403755905e+03 1.687299070973e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400022. IVT= 172222 IEndB= 172222 NGot= 939524096 MDV= 621819275 LenX= 621819275 LenY= 621768658 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= 25200 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523468 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323239505. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.09D-14 1.00D-09 XBig12= 1.41D+02 3.49D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.09D-14 1.00D-09 XBig12= 3.43D+01 1.45D+00. 120 vectors produced by pass 2 Test12= 1.09D-14 1.00D-09 XBig12= 1.64D-01 7.12D-02. 120 vectors produced by pass 3 Test12= 1.09D-14 1.00D-09 XBig12= 6.41D-05 5.50D-04. 63 vectors produced by pass 4 Test12= 1.09D-14 1.00D-09 XBig12= 3.25D-09 4.43D-06. 3 vectors produced by pass 5 Test12= 1.09D-14 1.00D-09 XBig12= 2.57D-13 6.54D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 546 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 173.358 11.195 159.507 4.679 1.711 119.360 241.906 11.326 226.994 6.799 -0.982 209.782 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2596.900S 2017-04-21T17:43:56.000+02:00 -18.77285 -18.76027 -18.75263 -18.75207 -18.74973 -18.74826 -9.95801 -9.95232 -9.95097 -9.94428 -9.94157 -9.93876 -9.93742 -9.93588 -9.93514 -9.93127 -9.92867 -9.92767 -0.96247 -0.93796 -0.93648 -0.92842 -0.92007 -0.91160 -0.71217 -0.69389 -0.66787 -0.64292 -0.62042 -0.59845 -0.57903 -0.54828 -0.53819 -0.53622 -0.53202 -0.51131 -0.46303 -0.45250 -0.44826 -0.44131 -0.43529 -0.42931 -0.42355 -0.41256 -0.40610 -0.39341 -0.39258 -0.38059 -0.37450 -0.36678 -0.35887 -0.34277 -0.34189 -0.33343 -0.33044 -0.32455 -0.32252 -0.30982 -0.30333 -0.27622 -0.27070 -0.26172 -0.25806 -0.25519 -0.24875 -0.21602 -0.20606 -0.19923 -0.19347 -0.19183 -0.18690 0.02758 0.03125 0.03266 0.05532 0.06285 0.06563 0.06868 0.09003 0.09193 0.09612 0.10012 0.10571 0.10916 0.11387 0.11717 0.12535 0.13122 0.13423 0.13809 0.14987 0.15282 0.15716 0.15955 0.16729 0.16915 0.17204 0.18121 0.18498 0.18938 0.19557 0.19750 0.20233 0.20782 0.21395 0.21602 0.22198 0.22833 0.23332 0.23975 0.25687 0.26531 0.27903 0.28811 0.29005 0.30307 0.30965 0.30973 0.31409 0.31704 0.32070 0.32736 0.32934 0.33760 0.34063 0.34257 0.34505 0.34915 0.35275 0.36693 0.37068 0.37651 0.38566 0.39075 0.40048 0.40390 0.41612 0.42861 0.43400 0.44685 0.45803 0.46784 0.48295 0.49128 0.50232 0.51345 0.52913 0.54616 0.63108 0.66535 0.71970 0.75436 0.76061 0.76299 0.78107 0.80392 0.81872 0.82114 0.83471 0.85953 0.86818 0.87938 0.89378 0.89705 0.91198 0.91293 0.92858 0.93118 0.94475 0.94934 0.95223 0.95453 0.96712 0.97284 0.98458 0.98749 1.01004 1.02552 1.03908 1.04398 1.05025 1.06168 1.09053 1.10513 1.11809 1.12433 1.13767 1.14636 1.15766 1.16037 1.17616 1.18153 1.18658 1.21912 1.25765 1.33057 1.33701 1.38477 1.40370 1.44940 1.61375 1.62529 1.75745 1.76419 1.78272 1.79113 22.40240 22.43511 22.47963 22.50573 22.52545 22.54730 22.56862 22.58170 22.59281 22.61889 22.63612 22.65952 41.47363 41.49287 41.52981 41.53920 41.54600 41.55052 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 O O O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.303542 -0.318112 -0.265640 -0.269637 -0.265866 -0.268501 -0.038006 -0.071612 -0.357843 -0.355269 -0.250505 -0.278480 -0.247555 -0.238954 -0.244143 -0.246250 -0.248178 -0.244144 0.253556 0.317408 0.214221 0.229193 0.209792 0.220870 0.209439 0.179933 0.201498 0.187041 0.207156 0.176473 0.204247 0.175401 0.208079 0.173054 0.210200 0.172406 0.174411 0.207041 0.171889 0.208929 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 O O O O O O C C C C C C C C C C C C -0.303542 -0.318112 -0.265640 -0.269637 -0.265866 -0.268501 0.215550 0.245797 0.085570 0.075394 0.138867 0.110059 0.136074 0.140694 0.136990 0.136356 0.133274 0.136673 0.00000 -1.73746620e+00 3.38262715e-01 3.38531612e-01 1.73358030e+02 1.11947116e+01 1.59506786e+02 4.67851195e+00 1.71143491e+00 1.19360413e+02 -8.1875 -4.4127 0.0002 0.0007 0.0009 4.6037 13.2342 26.3265 28.9141 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.5452 26.2823 28.7906 40.8899 42.6959 55.2983 65.5942 69.1156 80.6998 105.1233 126.8366 135.5822 142.9594 148.8862 159.0699 189.0299 202.3541 262.9003 281.0923 297.1650 300.9900 334.0871 388.5254 393.8159 435.3469 442.8570 487.1650 521.1293 548.6934 698.6867 738.2834 787.3951 791.3536 797.7965 811.0804 836.0495 841.7145 885.4280 896.7472 923.4796 933.5820 958.7554 969.3537 992.5913 1001.0667 1032.1166 1033.3700 1036.3199 1043.1779 1058.8173 1065.1995 1073.5988 1076.1987 1099.7843 1106.1496 1107.7976 1109.9532 1114.7992 1116.2683 1126.0513 1144.6215 1145.5652 1189.6777 1199.2020 1205.1121 1209.1973 1213.1966 1240.6615 1245.8431 1249.9763 1252.9282 1254.1973 1313.3327 1327.6637 1334.8806 1343.7764 1369.6817 1379.3839 1396.3242 1411.8555 1425.1618 1427.6974 1449.4708 1450.6007 1450.8053 1458.3285 1469.3488 1470.9127 1473.0395 1474.6602 1482.4121 1484.3900 2901.5078 2908.0093 2910.9063 2913.2172 2923.1557 2927.6296 2931.9694 2935.5481 2975.1894 2976.7608 2978.5017 2979.6261 2980.9623 2990.8983 2992.3308 2993.7357 3063.0849 3064.2001 3118.4984 3127.0587 3171.2613 3172.0109 5.1144 5.0158 4.0071 6.3482 3.3958 3.3883 4.1344 4.9916 3.7391 3.4549 3.5813 3.6575 2.9408 4.1459 4.5429 2.6033 2.2651 3.1469 2.7863 3.2259 3.4024 2.7365 2.8693 2.7091 2.8312 3.2103 2.6122 2.8727 2.9767 5.7124 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