Gaussian 09 GINC-KIMIK2022 CBGUSER 000298839 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 213.0856609999999 0 1 AuxInfo=1/0/N:14,15,12,13,8,9,6,7,10,11,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)/CRV:12.1,15.4/rA:37P4OOO1NCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;s6;s7;s2;s3s10;s8;s9;s12;s13;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17759.inp" -scrdir="/scratch/" chk=000298839.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000298839 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 31 16 16 16 14 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 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 0 0 0 2 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 (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 1 1 1 1 2 3 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 2 3 4 5 10 11 6 7 8 16 17 9 18 19 12 20 21 13 22 23 11 24 25 26 27 14 28 29 15 30 31 32 33 34 35 36 37 1.6744 1.6713 1.4683 1.7423 1.4438 1.4433 1.4952 1.4909 1.5399 1.1144 1.1174 1.539 1.116 1.1165 1.5338 1.1074 1.107 1.534 1.1126 1.107 1.5429 1.1069 1.1074 1.1071 1.1075 1.5269 1.108 1.1081 1.527 1.1075 1.1083 1.096 1.0961 1.096 1.0954 1.0958 1.0972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 1 6 5 5 5 8 8 16 5 5 5 9 9 18 6 6 6 12 12 20 7 7 7 13 13 22 2 2 2 11 11 24 3 3 3 10 10 26 8 8 8 14 14 28 9 9 9 15 15 30 12 12 12 32 32 33 13 13 13 35 35 36 1 1 1 1 1 1 2 3 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 3 4 5 4 5 5 10 11 6 7 7 8 16 17 16 17 17 9 18 19 18 19 19 12 20 21 20 21 21 13 22 23 22 23 23 11 24 25 24 25 25 10 26 27 26 27 27 14 28 29 28 29 29 15 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 97.3069 115.8435 102.9771 115.2167 103.3718 119.0951 109.619 109.2206 113.8794 113.5466 115.329 109.0005 112.3819 109.9905 109.7851 108.8467 106.7662 115.7802 107.2953 108.0852 109.4154 110.3126 105.4131 111.0744 109.604 110.0596 110.3898 110.1652 105.3972 110.8588 111.0757 110.2613 109.5542 109.9951 104.9363 109.7137 106.5055 104.54 112.9332 113.0914 109.5189 109.3728 104.2246 107.1612 113.1227 112.9573 109.4739 111.5665 110.0015 110.0011 109.6312 109.6405 105.8389 111.5069 110.1118 109.8149 109.6701 109.5375 106.051 111.1568 111.6484 111.6585 107.3743 107.4048 107.3648 111.273 111.7064 111.4756 107.5543 107.4201 107.1793 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 5 2 4 5 2 2 3 3 4 4 1 1 1 1 1 1 1 1 1 7 7 7 1 1 1 6 6 6 5 5 5 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 8 8 8 28 28 28 29 29 29 9 9 9 30 30 30 31 31 31 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 2 2 2 3 3 3 5 5 5 5 5 5 10 10 10 11 11 11 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 10 10 10 11 11 11 6 7 6 7 6 7 11 24 25 10 26 27 8 16 17 8 16 17 9 18 19 9 18 19 12 20 21 12 20 21 12 20 21 13 22 23 13 22 23 13 22 23 14 28 29 14 28 29 14 28 29 15 30 31 15 30 31 15 30 31 3 26 27 3 26 27 3 26 27 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 -18.2679 -140.9087 87.3264 21.4176 144.5217 -83.8418 49.5807 -175.7284 150.4713 -74.8377 -80.2245 54.4665 9.7247 -112.8151 131.281 -17.8091 -139.0457 104.9633 -148.7281 89.3364 -29.465 77.4117 -44.5238 -163.3252 -68.4002 169.1181 55.8825 65.6118 -56.87 -170.1056 175.7251 53.4759 -61.9981 -60.7807 176.9701 61.4961 55.7527 -66.4965 178.0295 -176.1237 61.8238 -54.0698 -54.7713 -176.8238 67.2825 60.7568 -61.2957 -177.1894 179.6077 57.7161 -58.4892 -58.6003 179.508 63.3028 57.3922 -64.4994 179.2954 -179.7787 58.2441 -58.1741 -56.8418 -178.8191 64.7628 58.0121 -63.9651 179.6167 5.1677 120.8492 -114.0822 123.8076 -120.5109 4.5577 -111.1078 4.5737 129.6423 179.8379 -60.2878 59.9181 -58.0569 61.8173 -177.9768 57.7269 177.6011 -62.193 179.1567 -60.6212 59.262 -58.6113 61.6108 -178.506 57.3915 177.6136 -62.5033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 211 222 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 37 37 37 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= 9591 NPrTT= 46740 LenC2= 8722 LenP2D= 27438. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 2.33D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00203 0.00250 0.00292 0.00324 0.00327 0.00388 0.00407 0.00410 0.00491 0.00583 0.00711 0.01277 0.03525 0.03533 0.03549 0.03592 0.04091 0.04418 0.04712 0.04759 0.04776 0.04805 0.04829 0.04877 0.05034 0.05406 0.05490 0.05499 0.05529 0.05561 0.05566 0.05914 0.07672 0.07783 0.08286 0.08340 0.08347 0.08698 0.09577 0.09808 0.10639 0.11246 0.11421 0.11610 0.12142 0.12175 0.12227 0.12252 0.12784 0.13170 0.14386 0.15369 0.15971 0.16000 0.16003 0.16010 0.16024 0.16070 0.19311 0.21080 0.21611 0.21814 0.22050 0.22123 0.22339 0.23249 0.24687 0.25597 0.27929 0.28520 0.28644 0.29053 0.29286 0.29700 0.29826 0.30157 0.31742 0.31990 0.32183 0.32235 0.32374 0.32695 0.32788 0.32813 0.32827 0.32861 0.32875 0.32912 0.32920 0.32953 0.32997 0.33020 0.33323 0.33708 0.34023 0.34124 0.34136 0.34150 0.34182 0.35020 0.35595 0.36583 0.38110 0.42878 0.68804 RFO step: Lambda=-1.10345218D-07. 1 2 0.00071690 0.00000032 0.00000164 0.00000163 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 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 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 3.36405 3.37365 2.99946 3.22426 2.80121 2.80288 2.79855 2.80637 2.92191 2.09413 2.09148 2.91838 2.09479 2.08882 2.92147 2.09249 2.09502 2.92241 2.09271 2.09569 2.93436 2.08023 2.08993 2.08250 2.09041 2.91756 2.09687 2.09702 2.91720 2.09682 2.09547 2.08900 2.09048 2.09015 2.08897 2.09076 2.08993 1.60844 2.07056 1.83048 2.01950 1.89547 1.99533 1.88805 1.94407 2.11351 2.08863 2.08008 1.98359 1.88022 1.89814 1.92155 1.92152 1.85386 1.97534 1.88324 1.89178 1.92546 1.91103 1.87392 1.95709 1.89743 1.91258 1.92277 1.90845 1.86313 1.95473 1.89784 1.91947 1.91445 1.91034 1.86479 1.85591 1.86119 1.90641 1.96557 1.94599 1.92475 1.87675 1.87570 1.88625 1.95752 1.94163 1.92281 1.96475 1.91262 1.90824 1.91031 1.91010 1.85456 1.96510 1.91151 1.90508 1.91168 1.91030 1.85702 1.94588 1.93667 1.93690 1.88153 1.88286 1.87727 1.94453 1.93907 1.93504 1.88176 1.88200 1.87877 0.45997 -1.65202 2.37800 -0.08549 2.06812 -1.94403 -0.90638 2.28270 0.79531 -2.29880 3.07954 -0.01456 -0.69061 -2.79181 1.41151 -0.29290 -2.40360 1.80480 -1.65694 2.49232 0.49004 1.43739 -0.69653 -2.69881 -1.74687 2.40067 0.37653 1.44130 -0.69435 -2.71849 -3.12626 1.02666 -1.00361 -1.01536 3.13756 1.10730 1.02281 -1.10745 -3.13772 -3.08683 1.07780 -0.95853 -0.97489 -3.09344 1.15342 1.08380 -1.03475 -3.07108 -3.13980 1.01317 -1.01295 -1.02404 3.12893 1.10280 1.01837 -1.11185 -3.13797 -3.11418 1.03759 -0.98908 -1.00522 -3.13664 1.11988 1.03549 -1.09593 -3.12259 0.62302 2.68146 -1.43923 2.65539 -1.56935 0.59314 -1.45335 0.60510 2.76759 3.13667 -1.04896 1.03726 -1.01499 1.08256 -3.11440 1.01088 3.10844 -1.08852 3.13653 -1.04807 1.04039 -1.01533 1.08325 -3.11148 1.01440 3.11298 -1.08175 -0.00006 0.00016 0.00000 -0.00003 0.00000 -0.00005 0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00003 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00005 0.00002 -0.00001 -0.00004 0.00002 -0.00002 -0.00003 0.00003 0.00000 -0.00003 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00001 -0.00004 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -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 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00030 0.00002 0.00005 -0.00002 -0.00001 0.00006 0.00006 0.00005 -0.00004 -0.00001 -0.00002 0.00000 0.00001 -0.00003 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00005 0.00004 0.00000 -0.00006 0.00000 0.00013 -0.00005 0.00005 -0.00004 -0.00004 -0.00006 -0.00013 0.00000 -0.00003 0.00010 0.00013 -0.00005 -0.00006 0.00004 0.00000 0.00009 -0.00001 0.00006 -0.00001 -0.00012 0.00004 0.00006 -0.00003 0.00005 -0.00001 -0.00003 0.00002 0.00000 -0.00003 0.00002 0.00001 0.00002 0.00000 -0.00004 -0.00001 -0.00004 -0.00002 0.00012 -0.00001 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0.00000 -0.00001 -0.00009 0.00006 0.00035 0.00015 -0.00030 -0.00016 0.00003 -0.00020 -0.00004 0.00007 -0.00003 -0.00020 -0.00004 0.00010 0.00008 0.00001 0.00007 0.00009 -0.00009 -0.00011 0.00005 0.00006 -0.00002 0.00009 -0.00009 -0.00011 0.00007 0.00000 0.00003 -0.00004 0.00006 -0.00003 0.00008 -0.00006 -0.00001 -0.00010 -0.00014 0.00003 0.00008 0.00003 0.00008 -0.00005 0.00000 0.00016 -0.00004 -0.00006 0.00000 -0.00008 0.00006 0.00003 -0.00004 0.00002 0.00001 0.00004 -0.00001 0.00007 -0.00005 -0.00005 -0.00001 0.00002 -0.00003 -0.00005 0.00001 0.00004 0.00002 -0.00004 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00007 -0.00021 -0.00036 0.00055 0.00062 0.00024 -0.00002 -0.00011 -0.00008 -0.00017 -0.00028 -0.00036 -0.00045 -0.00042 -0.00046 -0.00084 -0.00076 -0.00085 -0.00034 -0.00028 -0.00039 -0.00025 -0.00019 -0.00030 0.00065 0.00059 0.00071 0.00057 0.00051 0.00063 0.00063 0.00054 0.00062 0.00049 0.00041 0.00048 0.00063 0.00055 0.00062 -0.00089 -0.00101 -0.00102 -0.00091 -0.00103 -0.00103 -0.00086 -0.00098 -0.00099 0.00029 0.00036 0.00029 0.00029 0.00035 0.00028 0.00037 0.00043 0.00036 -0.00021 -0.00017 -0.00020 -0.00010 -0.00006 -0.00009 -0.00011 -0.00007 -0.00009 0.00081 0.00075 0.00068 0.00062 0.00057 0.00050 0.00081 0.00076 0.00069 0.00012 0.00012 0.00009 0.00011 0.00011 0.00008 0.00012 0.00012 0.00009 0.00014 0.00012 0.00015 0.00013 0.00011 0.00013 0.00006 0.00004 0.00007 3.36389 3.37443 2.99948 3.22419 2.80121 2.80279 2.79866 2.80649 2.92195 2.09409 2.09148 2.91827 2.09480 2.08880 2.92142 2.09250 2.09499 2.92238 2.09269 2.09571 2.93429 2.08022 2.08993 2.08250 2.09041 2.91762 2.09687 2.09701 2.91723 2.09682 2.09547 2.08900 2.09047 2.09013 2.08896 2.09076 2.08992 1.60835 2.07062 1.83083 2.01965 1.89517 1.99516 1.88808 1.94387 2.11347 2.08870 2.08005 1.98339 1.88018 1.89824 1.92163 1.92153 1.85393 1.97543 1.88315 1.89167 1.92551 1.91109 1.87390 1.95718 1.89734 1.91247 1.92284 1.90845 1.86316 1.95470 1.89791 1.91944 1.91454 1.91028 1.86477 1.85582 1.86105 1.90645 1.96565 1.94601 1.92483 1.87670 1.87569 1.88641 1.95747 1.94158 1.92281 1.96467 1.91268 1.90827 1.91027 1.91013 1.85458 1.96514 1.91150 1.90515 1.91163 1.91026 1.85701 1.94590 1.93664 1.93685 1.88154 1.88291 1.87729 1.94449 1.93908 1.93505 1.88177 1.88201 1.87879 0.45990 -1.65223 2.37765 -0.08494 2.06874 -1.94379 -0.90640 2.28259 0.79522 -2.29897 3.07926 -0.01493 -0.69106 -2.79223 1.41105 -0.29374 -2.40436 1.80395 -1.65728 2.49204 0.48965 1.43714 -0.69672 -2.69912 -1.74622 2.40126 0.37724 1.44187 -0.69384 -2.71786 -3.12564 1.02720 -1.00300 -1.01486 3.13797 1.10778 1.02345 -1.10690 -3.13710 -3.08772 1.07679 -0.95955 -0.97579 -3.09446 1.15238 1.08294 -1.03573 -3.07207 -3.13950 1.01353 -1.01266 -1.02376 3.12928 1.10309 1.01874 -1.11141 -3.13761 -3.11439 1.03742 -0.98927 -1.00532 -3.13670 1.11979 1.03538 -1.09599 -3.12269 0.62383 2.68221 -1.43855 2.65601 -1.56878 0.59364 -1.45253 0.60585 2.76828 3.13679 -1.04883 1.03735 -1.01488 1.08268 -3.11432 1.01100 3.10856 -1.08844 3.13668 -1.04795 1.04053 -1.01521 1.08335 -3.11135 1.01446 3.11302 -1.08168 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000155 0.000016 0.002631 0.000717 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.665929e-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 1 1 1 1 2 3 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 2 3 4 5 10 11 6 7 8 16 17 9 18 19 12 20 21 13 22 23 11 24 25 26 27 14 28 29 15 30 31 32 33 34 35 36 37 1.7802 1.7853 1.5872 1.7062 1.4823 1.4832 1.4809 1.4851 1.5462 1.1082 1.1068 1.5443 1.1085 1.1054 1.546 1.1073 1.1086 1.5465 1.1074 1.109 1.5528 1.1008 1.1059 1.102 1.1062 1.5439 1.1096 1.1097 1.5437 1.1096 1.1089 1.1055 1.1062 1.1061 1.1054 1.1064 1.1059 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 3 3 4 1 1 1 1 6 5 5 5 8 8 16 5 5 5 9 9 18 6 6 6 12 12 20 7 7 7 13 13 22 2 2 2 11 11 24 3 3 3 10 10 26 8 8 8 14 14 28 9 9 9 15 15 30 12 12 12 32 32 33 13 13 13 35 35 36 1 1 1 1 1 1 2 3 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 3 4 5 4 5 5 10 11 6 7 7 8 16 17 16 17 17 9 18 19 18 19 19 12 20 21 20 21 21 13 22 23 22 23 23 11 24 25 24 25 25 10 26 27 26 27 27 14 28 29 28 29 29 15 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 92.1571 118.6342 104.8786 115.7087 108.6023 114.3238 108.1772 111.3869 121.0953 119.6699 119.1797 113.6513 107.7289 108.7554 110.0967 110.0948 106.2184 113.1784 107.9019 108.3909 110.3207 109.4941 107.3677 112.1328 108.715 109.5828 110.1664 109.3459 106.7496 111.998 108.7383 109.9776 109.6902 109.4546 106.8445 106.3361 106.6385 109.2294 112.6188 111.4968 110.2798 107.5297 107.4694 108.0743 112.1575 111.2473 110.1687 112.5717 109.585 109.3341 109.4525 109.4409 106.2585 112.5917 109.5215 109.1529 109.5313 109.4524 106.3996 111.4905 110.963 110.9764 107.8037 107.8801 107.5598 111.4135 111.1008 110.8698 107.8171 107.8304 107.6457 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 5 2 4 5 2 2 3 3 4 4 1 1 1 1 1 1 1 1 1 7 7 7 1 1 1 6 6 6 5 5 5 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 8 8 8 28 28 28 29 29 29 9 9 9 30 30 30 31 31 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 2 2 2 3 3 3 5 5 5 5 5 5 10 10 10 11 11 11 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 10 10 10 11 11 11 6 7 6 7 6 7 11 24 25 10 26 27 8 16 17 8 16 17 9 18 19 9 18 19 12 20 21 12 20 21 12 20 21 13 22 23 13 22 23 13 22 23 14 28 29 14 28 29 14 28 29 15 30 31 15 30 31 15 30 31 3 26 27 3 26 27 3 26 27 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 26.3541 -94.654 136.2495 -4.8981 118.4948 -111.3849 -51.9316 130.7891 45.5677 -131.7115 176.4448 -0.8345 -39.5689 -159.9589 80.8733 -16.7817 -137.7159 103.4074 -94.9358 142.7996 28.077 82.3566 -39.908 -154.6306 -100.088 137.5483 21.5736 82.5804 -39.7833 -155.758 -179.1217 58.8231 -57.5027 -58.1756 179.7692 63.4434 58.6028 -63.4523 -179.7781 -176.8625 61.7535 -54.9199 -55.8568 -177.2408 66.0858 62.0973 -59.2867 -175.9601 -179.8971 58.0506 -58.0378 -58.6734 179.2743 63.1859 58.3483 -63.704 -179.7925 -178.4292 59.4496 -56.6699 -57.5949 -179.7161 64.1644 59.3293 -62.792 -178.9114 35.6962 153.6364 -82.462 152.1426 -89.9172 33.9844 -83.2708 34.6695 158.5711 179.718 -60.1008 59.4308 -58.1548 62.0264 -178.442 57.9193 178.1005 -62.3679 179.71 -60.0502 59.6097 -58.1743 62.0655 -178.2746 58.1207 178.3605 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 213.0856609999999 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4.845364 4.537109 4.007651 2.108623 2.679510 1.108515 2.998259 2.191530 5.993418 5.718447 4.279634 2.785022 5.174881 4.239849 2.687597 3.736604 0.000000 2.753109 4.246814 4.059467 2.527283 2.112589 3.431844 1.105353 4.063740 2.178555 5.381032 5.321872 5.534115 2.820605 6.483759 4.241467 3.730645 4.221731 1.783850 0.000000 3.400675 4.252095 2.771370 4.660184 2.774005 2.171534 3.749641 1.107295 5.030932 4.600355 3.559762 2.190084 6.168775 2.814965 7.488544 3.094268 2.532235 3.535095 4.224790 0.000000 4.092957 5.124368 4.135066 5.122273 2.778181 2.183784 3.080617 1.108635 4.236110 5.867393 5.103071 2.180520 5.079796 2.800146 6.407016 2.546655 3.102199 2.404578 3.743638 1.778406 0.000000 3.464923 3.973299 5.188820 3.473633 2.789569 3.776366 2.170288 5.056044 1.107412 5.424950 5.972720 6.211784 2.184489 7.518497 2.799835 3.564910 4.249315 3.095104 2.493489 5.523217 5.028986 0.000000 4.111203 4.535460 5.545501 4.650883 2.757414 3.063103 2.187491 4.236410 1.108991 5.968172 6.282830 5.104365 2.182624 6.421360 2.810473 2.389655 3.700439 2.572208 3.097161 5.008242 4.145841 1.779880 0.000000 3.586200 2.084123 3.382996 4.657625 4.599554 4.611306 5.967296 5.489436 6.439375 1.100810 2.222110 6.061979 7.956219 7.223972 8.708230 5.306070 3.687794 6.704703 6.250719 5.162552 6.433005 5.995033 6.389130 0.000000 3.026551 2.121391 2.915699 3.545354 4.544438 5.077558 5.723408 5.915097 6.323829 1.105942 2.211989 6.848226 7.717231 7.919285 8.562549 5.894316 4.451420 6.568035 5.679106 5.422226 6.672079 5.764353 6.583374 1.810753 0.000000 3.539827 3.369985 2.096601 4.422265 4.762408 4.914548 6.087443 5.096736 7.127131 2.217290 1.102011 5.853168 8.509049 6.534176 9.631143 5.953035 4.341527 6.596352 6.095667 4.264550 5.906742 6.921950 7.327432 2.791397 2.451010 0.000000 3.289014 2.884699 2.107534 4.668622 3.932471 3.596967 5.393942 3.795521 6.339865 2.209032 1.106198 4.292986 7.799156 5.146022 8.869557 4.560791 2.845829 5.785057 5.724546 3.174483 4.782161 6.289337 6.293805 2.451217 3.108315 1.810723 0.000000 5.501043 5.785044 5.479877 6.861238 4.176126 2.794990 4.773367 2.184342 5.360972 6.455632 5.859222 1.109618 6.334637 2.180810 7.284872 2.574903 3.129997 4.285130 5.727263 3.104001 2.537769 6.090330 4.733931 6.610468 7.479141 6.751530 5.129323 0.000000 5.016371 5.039737 4.546481 6.532623 4.180660 2.790986 5.236338 2.181152 6.016268 5.340510 4.585771 1.109693 7.243487 2.180716 8.259228 3.122447 2.574151 5.011140 6.059163 2.542127 3.095565 6.513647 5.512031 5.392415 6.399624 5.380386 3.682726 1.775429 0.000000 5.509654 6.515779 6.856890 5.540883 4.168843 4.733261 2.801848 5.326232 2.183934 7.883958 7.952342 6.316440 1.109589 7.247540 2.181642 4.221610 5.680191 2.566164 3.179388 6.037328 4.695419 3.099595 2.532929 8.509867 8.362623 8.882356 8.065643 5.944048 7.056526 0.000000 5.036017 6.133382 6.559529 4.587575 4.179002 5.213367 2.773662 5.985070 2.178631 7.475568 7.700170 7.228913 1.108877 8.221181 2.180093 4.974681 6.044544 3.072236 2.576631 6.455952 5.474893 2.538980 3.094793 8.214253 7.729246 8.540662 8.052648 7.061993 7.853599 1.776391 0.000000 7.043085 7.414228 6.402456 8.408659 6.036108 4.763407 6.738762 3.534956 7.628873 7.671264 6.660792 2.203672 8.547744 1.105453 9.640371 4.930884 4.931077 6.133824 7.502086 3.830314 3.817649 8.360221 7.148822 7.804683 8.674784 7.261004 5.784128 2.528260 2.526634 8.057270 9.136162 0.000000 6.414635 7.187717 5.940774 7.570925 5.270802 4.272964 5.676799 2.837493 6.698704 7.626338 6.589004 2.197605 7.422848 1.106236 8.643803 4.470895 4.811991 4.896988 6.332698 3.178673 2.614473 7.540050 6.396639 7.994278 8.535256 7.215137 5.939316 2.545645 3.107163 6.832784 7.897942 1.787065 0.000000 5.998824 6.597590 5.084257 7.269211 5.271645 4.268582 6.070247 2.832369 7.234294 6.701715 5.478858 2.197642 8.213670 1.106060 9.481815 4.807879 4.467522 5.543509 6.632300 2.625633 3.158066 7.885491 6.993611 7.014041 7.599721 5.941834 4.737655 3.107227 2.547853 7.822332 8.613687 1.787791 1.784777 0.000000 7.074596 7.776742 8.685602 6.810022 6.031326 6.720122 4.759074 7.611678 3.534855 9.231613 9.651149 8.554868 2.202522 9.624603 1.105434 6.104712 7.474182 4.917354 4.935904 8.319928 7.122140 3.816592 3.825588 9.776892 9.560317 10.593450 9.873475 8.083525 9.162825 2.528239 2.526331 10.373901 9.276260 10.233269 0.000000 6.449885 6.848824 8.030892 6.555880 5.265058 5.668856 4.280320 6.704615 2.839797 8.327751 8.808251 7.457999 2.199297 8.664021 1.106385 4.885690 6.300209 4.491292 4.816809 7.525030 6.395990 3.161677 2.627474 8.718148 8.800505 9.830620 8.888895 6.884558 7.951127 2.549037 3.107803 9.313614 8.458544 9.350362 1.787322 0.000000 6.044293 6.481418 7.773005 5.764324 5.269254 6.074090 4.257591 7.237782 2.832610 7.937231 8.576400 8.245502 2.196039 9.493751 1.105944 5.549814 6.629240 4.795659 4.435409 7.862277 6.987015 2.608891 3.173320 8.425891 8.194874 9.517536 8.873494 7.871839 8.666648 3.106722 2.543249 10.262390 9.340457 10.020961 1.787117 1.785783 0.000000 0.4855714 0.3471662 0.2270226 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= 196 196 196 197 197 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 9591 NPrTT= 46740 LenC2= 8643 LenP2D= 26964. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 2.35D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 196 196 196 196 196 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1014.36430906490 -1014.26483814201 0.099470922893 -1014.66027464198 -0.395436499966 -1013.56891741851 1.091357223462 -1014.84743502508 -1.278517606569 -1014.91794930151 -0.070514276432 -1014.91940649041 -0.001457188900 -1014.91966316957 -0.000256679157 -1014.91968498309 -0.000021813515 -1014.91983807310 -0.000153090018 -1014.91983698537 0.000001087733 -1014.91983873293 -0.000001747559 -1014.91983875845 -0.000000025519 -1014.91983879442 -0.000000035975 -1014.91983879628 -0.000000001855 -1014.91983879641 -0.000000000134 -1014.91983879640 0.000000000013 -1014.91983880 17 1.011492887478e+03 -4.899624055640e+03 1.614921104214e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522828. IVT= 143460 IEndB= 143460 NGot= 939524096 MDV= 729183881 LenX= 729183881 LenY= 729142636 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.90258259e-01 1.36240303e+00 1.30869836e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 15 8 8 8 7 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 -0.037643618 0.049775201 0.058234760 0.002434542 0.015718006 -0.017455022 0.014437257 -0.017823795 0.014471493 0.005038670 -0.093792789 -0.092437477 -0.003668433 0.001573737 -0.008280235 -0.002196068 0.007130870 0.003839745 -0.001703389 0.001123287 0.011943918 0.001408040 -0.001117459 -0.002783870 0.003825778 -0.002845058 -0.004058005 0.012240571 0.030910135 -0.003552040 0.016251201 0.000829844 0.028583330 -0.001055634 -0.000299013 -0.001768842 -0.000553734 0.000685292 0.002481595 -0.003936506 0.004360002 -0.001168840 -0.001607320 -0.005019659 -0.000088644 0.001937836 0.000448723 0.001742016 -0.002012322 -0.005854151 0.005646798 0.004300659 -0.001271300 -0.003343460 -0.002077159 0.002057084 -0.004756623 0.001774516 0.000516195 -0.001834816 -0.002241931 0.000056098 -0.001047238 -0.001008319 0.002428940 0.004194097 -0.002763131 0.000029980 0.001161152 0.004666134 -0.000890433 0.004526348 -0.000529297 0.000604055 0.006069422 -0.002046768 0.006305830 0.000562838 0.002014098 0.004524277 -0.002431746 -0.000313853 -0.001058422 -0.000158108 0.001313166 -0.000109239 0.000215821 -0.001180980 0.000974261 0.000618543 0.001085762 0.000189637 0.000080425 -0.003825541 0.004628981 -0.002760277 -0.003846570 -0.004362831 0.003272031 0.004552133 0.002952854 0.003926111 -0.003686735 -0.005263568 0.002847585 -0.004208095 0.003672735 -0.004026206 0.004825041 -0.001788305 -0.002466580 0.093792789 0.016214641 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1014.95940403956 -1014.95941907470 -0.000015035143 -1014.95941837468 0.000000700015 -1014.95941917607 -0.000000801383 -1014.95941919178 -0.000000015715 -1014.95941919784 -0.000000006061 -1014.95941919844 -0.000000000594 -1014.95941919846 -0.000000000028 -1014.95941919846 0.000000000002 -1014.95941920 9 1.010454278351e+03 -4.836681359652e+03 1.584270185157e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522828. IVT= 143460 IEndB= 143460 NGot= 939524096 MDV= 729183881 LenX= 729183881 LenY= 729142636 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= 20503 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -76.497310 -18.791774 -18.788241 -18.740530 -14.025805 -9.969610 -9.969385 -9.938475 -9.932442 -9.898873 -9.894054 -9.892650 -9.890568 -9.885952 -9.880810 -6.467470 -4.684079 -4.683704 -4.682814 -0.977587 -0.911150 -0.886158 -0.843544 -0.725524 -0.713891 -0.694019 -0.665560 -0.640127 -0.584183 -0.579826 -0.577274 -0.527016 -0.522597 -0.507321 -0.472141 -0.457546 -0.434885 -0.433338 -0.414583 -0.412764 -0.410758 -0.392626 -0.380998 -0.377758 -0.371651 -0.360771 -0.354053 -0.345182 -0.341680 -0.318407 -0.311811 -0.308498 -0.307365 -0.299912 -0.297669 -0.296214 -0.289639 -0.286095 -0.279454 -0.265925 -0.253071 -0.236793 -0.233722 -0.201136 -0.050600 0.006415 0.039956 0.046554 0.063826 0.069140 0.080313 0.087164 0.093258 0.097489 0.100019 0.108556 0.110818 0.129216 0.138796 0.139109 0.142703 0.145538 0.154204 0.156565 0.163898 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22.667312 22.678951 31.490407 41.449317 41.500953 41.540127 166.610173 106.133184 29.117916 29.117882 29.118798 22.047904 15.959513 15.958506 15.958593 15.958827 15.959095 15.957677 15.959076 15.957778 15.957730 15.957729 15.607925 14.670197 14.678391 14.673475 2.342148 2.777388 2.589726 2.073236 1.360538 1.432424 1.707425 1.433038 1.583759 1.455019 1.759705 1.694104 1.278113 1.470105 1.665672 1.249293 1.308126 1.232138 1.298322 1.411554 1.029783 1.265321 1.219977 1.433421 1.055403 1.374770 1.088678 1.948003 1.158957 1.161994 1.378272 1.284602 1.781583 1.225624 1.535821 2.012978 1.374711 1.212763 1.076412 1.074410 2.149258 2.124399 2.201663 2.251902 1.934402 3.198311 2.680568 2.367044 2.169188 2.041386 1.233160 1.068527 1.007979 1.313230 1.227559 1.188576 1.070129 1.279292 1.765223 1.268602 1.062442 1.290036 1.204306 1.326885 1.192025 1.213206 1.221671 1.419583 1.304820 0.955982 0.951273 1.247631 1.217468 1.345452 1.380923 1.447088 1.354481 1.198447 1.394926 1.465860 1.412476 1.494626 1.234167 1.667948 1.298815 1.381803 1.271968 1.290227 1.593987 1.891602 1.880771 1.677377 1.376106 1.947972 1.495015 1.518485 1.628074 2.050786 1.870452 1.958902 1.521198 2.123405 2.223844 2.058104 2.389536 2.059312 2.133730 2.150358 2.664373 2.382579 2.232419 2.205636 2.062093 2.108318 2.123008 2.230146 2.448673 2.287693 2.449808 2.675502 2.545452 2.634977 2.771946 2.682822 2.756751 3.009854 2.729116 3.005688 2.932511 2.935950 2.809626 3.056473 2.892766 3.013655 3.021136 2.847307 2.910596 2.890995 2.601062 2.737411 2.583288 2.953619 2.688981 2.595906 2.591075 2.641255 2.784499 2.716995 2.736235 2.739055 2.684100 2.687668 2.580991 2.824907 2.682354 2.649846 2.858162 2.656620 3.702709 3.234875 3.201190 4.741343 4.554917 5.305386 11.439969 11.501409 11.516524 25.455880 57.409904 57.414173 57.414965 57.378417 57.401862 57.406577 57.388249 57.383362 57.373048 57.380146 80.071709 105.849578 105.848604 105.844832 431.444543 1.010454278351D+03 PT7068.600S 2018-04-18T18:44:44.000+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 P O O O N 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 1.338454 -0.493547 -0.479344 -0.566850 -0.479130 -0.324812 -0.388847 -0.348799 -0.351374 -0.295640 -0.298919 -0.345866 -0.339176 -0.704639 -0.706596 0.212464 0.240016 0.211793 0.239322 0.204566 0.197982 0.257560 0.190886 0.230287 0.241427 0.241363 0.234535 0.197393 0.197106 0.188135 0.197199 0.221553 0.214385 0.213804 0.217954 0.212509 0.222845 0.00000 -9.96961 -9.96938 -9.93848 -9.93244 -9.89887 -9.89405 -9.89265 -9.89057 -9.88595 -9.88081 -6.46747 -4.68408 -4.68370 -4.68281 -0.97759 -0.91115 -0.88616 -0.84354 -0.72552 -0.71389 -0.69402 -0.66556 -0.64013 -0.58418 -0.57983 -0.57727 -0.52702 -0.52260 -0.50732 -0.47214 -0.45755 -0.43489 -0.43334 -0.41458 -0.41276 -0.41076 -0.39263 -0.38100 -0.37776 -0.37165 -0.36077 -0.35405 -0.34518 -0.34168 -0.31841 -0.31181 -0.30850 -0.30736 -0.29991 -0.29767 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1.43904 1.49697 1.56173 1.60933 1.74467 4.61455 4.71378 4.79887 6.24864 22.45490 22.47394 22.50790 22.55419 22.57719 22.60350 22.63840 22.64876 22.66731 22.67895 31.49041 41.44932 41.50095 41.54013 166.61017 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -76.49731 -18.79177 -18.78824 -18.74053 -14.02580 -9.96961 -9.96938 -9.93848 -9.93244 -9.89887 -9.89405 -9.89265 -9.89057 -9.88595 -9.88081 -6.46747 -4.68408 -4.68370 -4.68281 -0.97759 -0.91115 -0.88616 -0.84354 -0.72552 -0.71389 -0.69402 -0.66556 -0.64013 -0.58418 -0.57983 -0.57727 -0.52702 -0.52260 -0.50732 -0.47214 -0.45755 -0.43489 -0.43334 -0.41458 -0.41276 -0.41076 -0.39263 -0.38100 -0.37776 -0.37165 -0.36077 -0.35405 -0.34518 -0.34168 -0.31841 -0.31181 -0.30850 -0.30736 -0.29991 -0.29767 -0.29621 -0.28964 -0.28610 -0.27945 -0.26593 -0.25307 -0.23679 -0.23372 -0.20114 -0.05060 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|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 0.74226 1.22730 0.95430 1.02703 1.03084 0.25472 1.83055 1.83025 1.82833 0.16542 0.16463 0.16580 0.56821 0.57002 0.54043 0.26942 0.18977 0.29520 1.13253 0.85923 0.94917 0.95233 1.12517 1.15722 1.08660 0.36035 0.41607 0.43383 1.13252 0.85925 0.94738 0.95210 1.21520 1.01639 1.14076 0.44142 0.33215 0.43442 1.13274 0.85902 0.96968 1.00510 1.17586 1.01483 1.11837 0.47173 0.38651 0.45904 1.15922 0.83119 0.79924 0.79686 0.91766 0.98483 1.16439 0.19715 0.23154 0.45879 1.17435 0.81416 0.73317 0.63771 0.90548 0.83025 0.88556 0.14442 0.09221 0.12233 1.17435 0.81419 0.73310 0.63899 0.89149 0.81635 0.91214 0.15163 0.08380 0.13955 1.17431 0.81424 0.72664 0.60409 0.90803 0.86966 0.87948 0.14432 0.08265 0.12495 1.17431 0.81424 0.72778 0.59805 0.90951 0.86970 0.87546 0.15703 0.07504 0.11704 1.17442 0.81420 0.74862 0.61603 0.83475 0.81178 0.93753 0.09949 0.10323 0.16798 1.17444 0.81422 0.74981 0.59796 0.88394 0.85603 0.83815 0.16005 0.09161 0.10767 1.17430 0.81431 0.72410 0.60676 0.89807 0.87114 0.88144 0.14275 0.08871 0.13358 1.17430 0.81431 0.72408 0.60834 0.89833 0.86856 0.88488 0.15146 0.08558 0.12879 1.17426 0.81437 0.72487 0.68638 0.90926 0.89758 0.89314 0.21523 0.19209 0.18424 1.17426 0.81437 0.72495 0.68610 0.91833 0.89578 0.88581 0.23281 0.18770 0.17326 0.51359 0.27206 0.51354 0.25942 0.51417 0.27923 0.50955 0.23353 0.51045 0.26180 0.51362 0.29532 0.51162 0.27162 0.51390 0.30102 0.51256 0.24885 0.51290 0.24867 0.51227 0.25333 0.51465 0.26986 0.51379 0.29284 0.51393 0.29634 0.51398 0.29574 0.51336 0.28353 0.51123 0.27229 0.51067 0.27716 0.51055 0.27470 0.51124 0.27215 0.51095 0.28049 0.51050 0.27243 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 P O O O N 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 1.345517 -0.472504 -0.471581 -0.592873 -0.540877 -0.339636 -0.355574 -0.328374 -0.318156 -0.308032 -0.273877 -0.335174 -0.338623 -0.691426 -0.693368 0.214347 0.227040 0.206600 0.256920 0.227743 0.191054 0.216762 0.185087 0.238589 0.238420 0.234402 0.215490 0.193369 0.189725 0.190277 0.203106 0.216476 0.212172 0.214751 0.216607 0.208554 0.217064 0.00000 -7.37978660e-01 1.39059912e+00 -8.87806678e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8758 3.5346 -2.2566 4.5939 -93.5067 -96.9965 -109.0283 13.5742 -6.1399 -0.1497 6.3371 2.8474 -9.1845 13.5742 -6.1399 -0.1497 56.3368 29.6543 -92.1676 10.0779 44.4803 -39.5180 -7.6437 9.0355 -35.4022 6.7674 -2542.9955 -3545.6688 -592.5968 -90.2314 -78.4683 -153.0028 -214.6143 -74.6408 -213.3265 -1022.6483 -572.1345 -712.8174 -60.9191 -38.9944 -54.4707 0 -1014.9594192 3.913E-9 3.317E-5 4.7114916,2.1169492,-6.8284409,10.0920898,-4.5648356,-0.1113164 C01 [X(C10H22N1O3P1)] -0.7379787 1.3905991 -0.8878067 @ -0.000006419 -0.000101506 -0.000193935 -0.000011670 -0.000009500 0.000063359 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0.000001814 0.000000590 -0.000002549 -0.000006901 -0.000002532 -0.000008172 -0.000007343 -0.000002038 -0.000005610 0.000001810 0.000000125 -0.000002030 -0.000005329 -0.000004975 -0.000008662 -0.000002993 0.000003113 0.000005629 -0.000007614 0.000006515 -0.000000180 -0.000006999 0.000000751 0.000001380 -0.000005483 213.0856609999999 AuxInfo=1/0/N:14,15,12,13,8,9,6,7,10,11,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)/CRV:12.1,15.4/rA:37P4OOO1NCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;s6;s7;s2;s3s10;s8;s9;s12;s13;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000298839 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C10H22NO3P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 213.0856609999999 0 1 AuxInfo=1/0/N:14,15,12,13,8,9,6,7,10,11,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)/CRV:12.1,15.4/rA:37P4OOO1NCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;s6;s7;s2;s3s10;s8;s9;s12;s13;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19092.inp" -scrdir="/scratch/" chk=000298839-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 000298839 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 31 16 16 16 14 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 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 0 0 0 2 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 (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| 0.000301 0.000080 0.075107 0.028324 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.467746e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1226.9975040480 202 460 202 64 64 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 37 37 37 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 0 213.0856609999999 AuxInfo=1/0/N:14,15,12,13,8,9,6,7,10,11,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)/CRV:12.1,15.4/rA:37P4OOO1NCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;s6;s7;s2;s3s10;s8;s9;s12;s13;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.780180 0.000000 1.785260 2.568158 0.000000 1.587247 2.897675 2.857439 0.000000 1.706205 2.764052 2.835777 2.767930 0.000000 2.777454 3.232909 3.272871 4.138345 1.480929 0.000000 2.761352 3.990813 4.061807 3.099085 1.485069 2.557948 0.000000 3.659440 4.398455 3.514779 4.945422 2.533994 1.546208 3.343771 0.000000 3.685037 4.429753 5.242562 3.888701 2.528991 3.337235 1.544339 4.434263 0.000000 2.648163 1.482338 2.449192 3.641718 3.904368 4.184069 5.231333 5.022924 5.855211 0.000000 2.705238 2.429680 1.483222 3.863357 3.793446 3.885909 5.184994 4.246760 6.152408 1.552797 0.000000 4.993660 5.360277 4.670807 6.392735 3.897341 2.565540 4.705777 1.545978 5.559212 5.842326 5.043781 0.000000 5.016767 5.917644 6.545513 4.900177 3.893962 4.684363 2.562369 5.539542 1.546472 7.328076 7.580110 6.634353 0.000000 6.103408 6.650409 5.485568 7.407402 5.103539 3.946165 5.782196 2.570218 6.787525 6.960666 5.914285 1.543905 7.708521 0.000000 6.138532 6.732720 7.773764 5.996489 5.099066 5.771362 3.943259 6.781164 2.570773 8.199480 8.664632 7.727931 1.543718 8.890955 0.000000 3.604616 3.889418 4.346889 4.823822 2.102538 1.108164 2.675747 2.190044 2.989116 4.998904 4.894518 2.803450 4.244929 4.244621 5.158130 0.000000 2.813966 2.665338 3.092246 4.345350 2.114730 1.106766 3.434086 2.188972 4.048964 3.447923 3.270773 2.806226 5.508935 4.245220 6.461024 1.771460 0.000000 3.570603 4.845364 4.537109 4.007651 2.108623 2.679510 1.108515 2.998259 2.191529 5.993417 5.718447 4.279634 2.785022 5.174882 4.239849 2.687597 3.736604 0.000000 2.753109 4.246814 4.059467 2.527283 2.112589 3.431844 1.105353 4.063740 2.178555 5.381032 5.321871 5.534115 2.820605 6.483759 4.241467 3.730645 4.221731 1.783850 0.000000 3.400675 4.252095 2.771371 4.660184 2.774005 2.171534 3.749641 1.107295 5.030932 4.600355 3.559762 2.190084 6.168774 2.814965 7.488543 3.094267 2.532234 3.535095 4.224789 0.000000 4.092957 5.124367 4.135066 5.122273 2.778181 2.183784 3.080617 1.108635 4.236110 5.867393 5.103071 2.180520 5.079796 2.800146 6.407016 2.546655 3.102199 2.404578 3.743638 1.778406 0.000000 3.464923 3.973299 5.188820 3.473633 2.789569 3.776365 2.170288 5.056043 1.107412 5.424950 5.972720 6.211784 2.184489 7.518498 2.799834 3.564910 4.249315 3.095104 2.493489 5.523216 5.028986 0.000000 4.111203 4.535460 5.545501 4.650883 2.757414 3.063103 2.187491 4.236410 1.108992 5.968172 6.282830 5.104365 2.182624 6.421361 2.810473 2.389655 3.700440 2.572208 3.097161 5.008242 4.145842 1.779880 0.000000 3.586201 2.084123 3.382996 4.657625 4.599555 4.611306 5.967296 5.489436 6.439376 1.100810 2.222110 6.061979 7.956219 7.223972 8.708231 5.306070 3.687794 6.704703 6.250719 5.162552 6.433005 5.995033 6.389130 0.000000 3.026550 2.121391 2.915698 3.545353 4.544438 5.077558 5.723408 5.915097 6.323829 1.105942 2.211990 6.848226 7.717231 7.919286 8.562548 5.894317 4.451419 6.568035 5.679105 5.422226 6.672078 5.764353 6.583374 1.810753 0.000000 3.539827 3.369985 2.096601 4.422265 4.762409 4.914549 6.087443 5.096736 7.127132 2.217290 1.102011 5.853169 8.509049 6.534176 9.631143 5.953036 4.341527 6.596352 6.095667 4.264551 5.906742 6.921951 7.327433 2.791398 2.451011 0.000000 3.289013 2.884698 2.107534 4.668622 3.932470 3.596967 5.393941 3.795521 6.339865 2.209032 1.106198 4.292987 7.799155 5.146022 8.869557 4.560791 2.845828 5.785057 5.724545 3.174483 4.782160 6.289337 6.293805 2.451217 3.108315 1.810723 0.000000 5.501043 5.785043 5.479877 6.861237 4.176125 2.794990 4.773366 2.184342 5.360972 6.455632 5.859222 1.109617 6.334636 2.180810 7.284871 2.574902 3.129997 4.285130 5.727262 3.104000 2.537769 6.090329 4.733931 6.610467 7.479141 6.751530 5.129323 0.000000 5.016371 5.039736 4.546481 6.532623 4.180659 2.790986 5.236337 2.181152 6.016268 5.340509 4.585771 1.109693 7.243487 2.180717 8.259228 3.122447 2.574150 5.011140 6.059163 2.542126 3.095565 6.513647 5.512031 5.392415 6.399624 5.380386 3.682725 1.775429 0.000000 5.509654 6.515779 6.856890 5.540883 4.168843 4.733260 2.801848 5.326231 2.183934 7.883958 7.952342 6.316439 1.109589 7.247540 2.181643 4.221610 5.680191 2.566164 3.179388 6.037328 4.695419 3.099595 2.532929 8.509867 8.362622 8.882356 8.065642 5.944047 7.056526 0.000000 5.036017 6.133382 6.559529 4.587574 4.179002 5.213366 2.773662 5.985070 2.178630 7.475568 7.700170 7.228913 1.108877 8.221182 2.180093 4.974681 6.044545 3.072236 2.576631 6.455952 5.474893 2.538979 3.094793 8.214253 7.729245 8.540662 8.052647 7.061992 7.853598 1.776391 0.000000 7.043084 7.414227 6.402456 8.408659 6.036108 4.763407 6.738762 3.534956 7.628873 7.671263 6.660791 2.203671 8.547743 1.105453 9.640370 4.930884 4.931076 6.133824 7.502086 3.830313 3.817649 8.360221 7.148822 7.804683 8.674784 7.261004 5.784128 2.528260 2.526634 8.057269 9.136162 0.000000 6.414634 7.187717 5.940774 7.570924 5.270802 4.272964 5.676798 2.837492 6.698704 7.626338 6.589004 2.197605 7.422848 1.106236 8.643803 4.470894 4.811991 4.896988 6.332697 3.178673 2.614472 7.540049 6.396639 7.994277 8.535256 7.215137 5.939316 2.545645 3.107163 6.832783 7.897941 1.787065 0.000000 5.998824 6.597590 5.084258 7.269211 5.271645 4.268582 6.070247 2.832369 7.234294 6.701715 5.478859 2.197642 8.213670 1.106059 9.481815 4.807878 4.467521 5.543509 6.632300 2.625633 3.158066 7.885491 6.993611 7.014041 7.599721 5.941835 4.737655 3.107227 2.547853 7.822332 8.613687 1.787790 1.784776 0.000000 7.074596 7.776743 8.685602 6.810022 6.031325 6.720122 4.759074 7.611678 3.534855 9.231613 9.651149 8.554868 2.202522 9.624604 1.105434 6.104713 7.474182 4.917354 4.935904 8.319928 7.122140 3.816591 3.825588 9.776893 9.560316 10.593450 9.873474 8.083525 9.162825 2.528239 2.526330 10.373901 9.276259 10.233269 0.000000 6.449885 6.848823 8.030891 6.555880 5.265057 5.668855 4.280320 6.704615 2.839796 8.327750 8.808250 7.457999 2.199297 8.664021 1.106385 4.885690 6.300209 4.491292 4.816808 7.525029 6.395990 3.161676 2.627473 8.718147 8.800504 9.830620 8.888894 6.884557 7.951126 2.549037 3.107803 9.313614 8.458544 9.350362 1.787323 0.000000 6.044293 6.481418 7.773005 5.764324 5.269254 6.074089 4.257591 7.237782 2.832610 7.937231 8.576400 8.245502 2.196039 9.493751 1.105945 5.549815 6.629241 4.795659 4.435409 7.862277 6.987015 2.608891 3.173321 8.425891 8.194873 9.517537 8.873494 7.871839 8.666648 3.106723 2.543249 10.262390 9.340457 10.020961 1.787117 1.785783 0.000000 C10H22NO3P 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 0 213.0856609999999 AuxInfo=1/0/N:14,15,12,13,8,9,6,7,10,11,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)/CRV:12.1,15.4/rA:37P4OOO1NCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;s6;s7;s2;s3s10;s8;s9;s12;s13;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4855714 0.3471662 0.2270226 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= 9591 NPrTT= 46740 LenC2= 8643 LenP2D= 26964. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 2.35D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 196 196 196 196 196 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1014.40101962446 -1014.12033067320 0.280688951260 -1014.52129394324 -0.400963270039 -1013.81101074251 0.710283200735 -1014.93929682336 -1.128286080851 -1014.94914197500 -0.009845151638 -1014.95894134440 -0.009799369403 -1014.95936232627 -0.000420981871 -1014.95939128681 -0.000028960538 -1014.95940063161 -0.000009344802 -1014.95936600060 0.000034631014 -1014.95936528081 0.000000719785 -1014.95936641569 -0.000001134877 -1014.95936651293 -0.000000097242 -1014.95936654580 -0.000000032866 -1014.95936654714 -0.000000001342 -1014.95936654731 -0.000000000173 -1014.95936654731 0.000000000006 -1014.95936654733 -0.000000000027 -1014.95936655 19 1.010454616892e+03 -4.836682458315e+03 1.584270970827e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523168. IVT= 143800 IEndB= 143800 NGot= 939524096 MDV= 729183541 LenX= 729183541 LenY= 729142296 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= 20503 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214390177. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 8.83D-15 1.00D-09 XBig12= 1.57D+02 5.28D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 8.83D-15 1.00D-09 XBig12= 4.20D+01 1.54D+00. 111 vectors produced by pass 2 Test12= 8.83D-15 1.00D-09 XBig12= 7.38D-02 5.33D-02. 111 vectors produced by pass 3 Test12= 8.83D-15 1.00D-09 XBig12= 2.00D-05 5.99D-04. 53 vectors produced by pass 4 Test12= 8.83D-15 1.00D-09 XBig12= 1.18D-09 2.65D-06. 5 vectors produced by pass 5 Test12= 8.83D-15 1.00D-09 XBig12= 6.56D-14 2.03D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 502 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 169.996 4.356 150.809 -6.912 0.994 120.221 248.415 0.717 237.988 -17.952 13.074 223.485 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2201.200S 2018-04-18T18:54:06.000+02:00 -76.49729 -18.79178 -18.78822 -18.74052 -14.02579 -9.96961 -9.96939 -9.93846 -9.93244 -9.89886 -9.89404 -9.89264 -9.89056 -9.88594 -9.88080 -6.46746 -4.68407 -4.68369 -4.68280 -0.97759 -0.91115 -0.88615 -0.84354 -0.72551 -0.71388 -0.69402 -0.66555 -0.64012 -0.58418 -0.57982 -0.57727 -0.52701 -0.52259 -0.50732 -0.47214 -0.45755 -0.43488 -0.43334 -0.41458 -0.41275 -0.41075 -0.39262 -0.38100 -0.37775 -0.37165 -0.36077 -0.35405 -0.34518 -0.34167 -0.31840 -0.31181 -0.30849 -0.30736 -0.29991 -0.29767 -0.29621 -0.28963 -0.28609 -0.27945 -0.26592 -0.25306 -0.23679 -0.23371 -0.20112 -0.05059 0.00643 0.03996 0.04659 0.06389 0.06915 0.08037 0.08718 0.09329 0.09749 0.10002 0.10859 0.11083 0.12922 0.13881 0.13912 0.14270 0.14554 0.15421 0.15658 0.16392 0.16632 0.17168 0.17392 0.17594 0.18095 0.18246 0.19210 0.19445 0.20110 0.20814 0.20950 0.22119 0.22616 0.23147 0.23592 0.24287 0.25221 0.26207 0.27071 0.27313 0.27721 0.28336 0.29481 0.29627 0.30373 0.30847 0.31952 0.32266 0.33088 0.33592 0.34233 0.36473 0.36714 0.37561 0.38365 0.40289 0.41275 0.42571 0.43202 0.44627 0.45879 0.46568 0.48174 0.49141 0.49328 0.50715 0.55166 0.57052 0.58739 0.60645 0.64552 0.67695 0.70911 0.73473 0.76335 0.79189 0.80151 0.83283 0.83729 0.85366 0.86051 0.86867 0.88798 0.90452 0.91284 0.93896 0.96137 0.96904 0.97587 0.97699 0.99501 1.00277 1.03302 1.03508 1.04366 1.05826 1.06928 1.08112 1.08197 1.09575 1.10888 1.13025 1.14750 1.15364 1.15458 1.16663 1.18937 1.19900 1.21262 1.21876 1.23857 1.30582 1.34382 1.43906 1.49704 1.56173 1.60938 1.74470 4.61458 4.71381 4.79888 6.24865 22.45489 22.47396 22.50791 22.55418 22.57720 22.60351 22.63841 22.64877 22.66733 22.67897 31.49042 41.44933 41.50096 41.54014 166.61019 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 P O O O N 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 1.346202 -0.472597 -0.471764 -0.593097 -0.541186 -0.339468 -0.355944 -0.328211 -0.317904 -0.308101 -0.273878 -0.335097 -0.338402 -0.691430 -0.693574 0.214339 0.227034 0.206667 0.257056 0.227690 0.191010 0.216709 0.185044 0.238635 0.238411 0.234392 0.215466 0.193340 0.189687 0.190231 0.203055 0.216464 0.212156 0.214738 0.216636 0.208590 0.217099 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 P O O O N C C C C C C C C C C 1.346202 -0.472597 -0.471764 -0.593097 -0.541186 0.101905 0.107779 0.090488 0.083849 0.168944 0.175980 0.047931 0.054885 -0.048072 -0.051249 0.00000 -8.64820729e-01 1.20019618e+00 1.03799427e+00 1.69995541e+02 4.35622869e+00 1.50808718e+02 -6.91180712e+00 9.94263556e-01 1.20221199e+02 -7.7213 0.0003 0.0008 0.0016 6.2231 11.2801 22.9232 30.2982 41.0962 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.6915 29.9994 41.0870 48.7916 57.7555 69.5312 86.0091 106.9769 123.9830 134.3680 154.0204 191.9310 206.6586 221.9275 230.3833 241.9458 245.7720 276.0675 308.4794 311.0338 376.2315 398.6154 427.0402 497.2117 532.4701 549.5311 594.3465 625.1295 731.2497 734.3615 747.6235 785.6032 791.4542 841.3949 872.9511 898.6488 899.7506 918.4621 922.9031 981.0825 985.3059 990.5103 1009.6624 1034.6597 1060.5633 1068.5178 1073.1056 1093.4774 1101.9545 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