Gaussian 09 GINC-KIMIK2073 CBGUSER 000125776 EM64L-G09RevD.01 2-Jul-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 188.14449999999994 0 1 AuxInfo=1/0/N:12,13,10,11,5,14,15,8,9,6,7,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:43NNNNCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s1;s2;s8;s9;s10;s11;s3s12;s4s13;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;s2;s12;s12;s13;s13;s14;s14;s15;s15;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22003.inp" -scrdir="/scratch/" chk=000125776.chk nprocshared=4 mem=3GB #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 000125776 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 14 14 14 14 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 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 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 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 6 8 30 7 9 31 14 40 41 15 42 43 6 7 16 17 18 19 20 21 10 22 23 11 24 25 12 26 27 13 28 29 14 32 33 15 34 35 36 37 38 39 1.4579 1.4562 1.0196 1.4561 1.458 1.0196 1.4578 1.0196 1.0196 1.4579 1.0194 1.0195 1.5302 1.5298 1.0983 1.0983 1.0971 1.097 1.0968 1.0966 1.5288 1.097 1.0967 1.5286 1.0968 1.0969 1.5321 1.0972 1.0973 1.5323 1.0973 1.0972 1.5301 1.0979 1.0977 1.5301 1.0978 1.0977 1.0955 1.0955 1.0954 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 6 6 8 7 7 9 14 14 40 15 15 42 6 6 6 7 7 16 1 1 1 5 5 18 2 2 2 5 5 20 1 1 1 10 10 22 2 2 2 11 11 24 8 8 8 12 12 26 9 9 9 13 13 28 10 10 10 14 14 32 11 11 11 15 15 34 3 3 3 12 12 36 4 4 4 13 13 38 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 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 8 30 30 9 31 31 40 41 41 42 43 43 7 16 17 16 17 17 5 18 19 18 19 19 5 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 12 26 27 26 27 27 13 28 29 28 29 29 14 32 33 32 33 33 15 34 35 34 35 35 12 36 37 36 37 37 13 38 39 38 39 39 110.8975 109.7652 109.9035 110.9059 109.8615 109.7882 109.4938 109.4873 105.8067 109.4936 109.4933 105.8105 112.9647 109.1538 109.1163 109.2772 109.402 106.735 111.9785 109.9429 109.7837 108.8644 108.6003 107.5569 110.186 110.4083 110.0937 109.2504 108.969 107.8849 110.3403 110.2678 109.9757 109.306 109.0557 107.8459 110.3456 109.9835 110.1584 109.0666 109.3732 107.8659 111.051 109.8554 110.0433 109.3432 109.2944 107.168 111.052 109.9278 109.9736 109.2396 109.3983 107.1637 113.549 109.0227 108.9908 109.1138 109.2545 106.6824 113.5451 109.0187 108.9891 109.1147 109.2536 106.6929 112.3638 108.7777 108.7792 109.8434 109.8619 107.0625 112.3517 108.777 108.7782 109.8449 109.8639 107.074 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 8 8 8 30 30 30 6 6 6 30 30 30 9 9 9 31 31 31 7 7 7 31 31 31 40 40 40 41 41 41 42 42 42 43 43 43 7 7 7 16 16 16 17 17 17 6 6 6 16 16 16 17 17 17 1 1 1 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 10 10 10 32 32 32 33 33 33 11 11 11 34 34 34 35 35 35 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 9 9 9 14 14 14 14 14 14 15 15 15 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 5 18 19 5 18 19 10 22 23 10 22 23 5 20 21 5 20 21 11 24 25 11 24 25 12 36 37 12 36 37 13 38 39 13 38 39 1 18 19 1 18 19 1 18 19 2 20 21 2 20 21 2 20 21 12 26 27 12 26 27 12 26 27 13 28 29 13 28 29 13 28 29 14 32 33 14 32 33 14 32 33 15 34 35 15 34 35 15 34 35 3 36 37 3 36 37 3 36 37 4 38 39 4 38 39 4 38 39 -179.5692 59.2761 -58.8582 58.8017 -62.3531 179.5126 179.6441 -59.5077 59.2969 -58.8079 62.0403 -179.1551 179.6462 -59.5841 59.4296 -58.7994 61.9703 -179.0161 -179.5504 -59.1812 59.5853 58.8522 179.2214 -62.0121 -57.779 64.0629 -179.6454 57.8018 179.6437 -64.0646 -57.7838 64.0516 -179.6441 57.8048 179.6402 -64.0555 -179.2315 -57.4559 59.3734 -57.4454 64.3301 -178.8405 58.8498 -179.3747 -62.5453 -179.3103 59.2283 -58.4178 58.9731 -62.4883 179.8656 -57.5523 -179.0137 63.3402 -179.6405 -58.554 59.2086 58.9385 -179.975 -62.2124 -58.7424 62.3441 -179.8933 -179.6354 -58.6299 59.1291 59.4466 -179.548 -61.7889 -58.3033 62.7022 -179.5388 178.8685 56.9922 -59.0977 57.4813 -64.3951 179.5151 -59.5415 178.5822 62.4923 178.8684 56.9964 -59.1028 57.4588 -64.4132 179.4876 -59.5589 178.5691 62.4699 179.8939 58.6605 -58.8578 -58.2805 -179.5139 62.9679 58.0066 -63.2268 179.255 179.8875 58.6621 -58.8721 -58.2939 -179.5193 62.9464 58.0058 -63.2196 179.2461 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 238 258 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 43 43 43 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= 10731 NPrTT= 52402 LenC2= 7870 LenP2D= 24642. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 2.86D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 238 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00332 0.00341 0.00363 0.00368 0.00368 0.00373 0.00384 0.00389 0.00718 0.00925 0.00926 0.00927 0.00938 0.00949 0.01892 0.02471 0.02568 0.03163 0.03489 0.03492 0.03493 0.03498 0.03545 0.03854 0.03855 0.04278 0.04282 0.04287 0.04447 0.04801 0.04815 0.04820 0.04826 0.04857 0.05381 0.05390 0.05548 0.05559 0.05562 0.05613 0.08314 0.08331 0.08390 0.08400 0.08413 0.09006 0.09228 0.09242 0.09247 0.09871 0.10000 0.11756 0.11758 0.12197 0.12236 0.12245 0.12249 0.12253 0.12732 0.12748 0.12762 0.12852 0.13217 0.13226 0.15412 0.16000 0.16000 0.16000 0.21048 0.21798 0.21898 0.21900 0.21909 0.21910 0.21912 0.21973 0.21992 0.22097 0.22938 0.23127 0.25235 0.28661 0.29222 0.29296 0.29414 0.29424 0.29530 0.29549 0.30036 0.33263 0.33875 0.33900 0.33920 0.33931 0.33936 0.33952 0.33981 0.33985 0.33995 0.34001 0.34015 0.34022 0.34026 0.34033 0.34044 0.34054 0.34162 0.34185 0.34193 0.34198 0.34363 0.36637 0.37232 0.37240 0.37340 0.37459 0.39332 0.44349 0.44400 0.44409 0.44416 0.44428 0.45670 RFO step: Lambda=-1.92746644D-07. 1 2 3 0.00228225 0.00000270 0.00000000 0.00000676 0.00000672 0.00000672 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 2.79464 2.79516 1.94821 2.79462 2.79515 1.94823 2.79194 1.93752 1.93745 2.79195 1.93745 1.93752 2.91195 2.91185 2.10238 2.08734 2.12000 2.09557 2.12006 2.09560 2.91168 2.12004 2.09570 2.91169 2.09571 2.12006 2.92032 2.09300 2.10083 2.92031 2.10081 2.09303 2.93500 2.09852 2.09887 2.93498 2.09887 2.09852 2.09363 2.09304 2.09304 2.09363 2.00236 1.93932 1.93866 2.00219 1.93929 1.93863 1.98810 1.98794 1.94495 1.98793 1.98809 1.94493 1.96587 1.90466 1.91058 1.90475 1.91070 1.86451 1.93982 1.96616 1.88190 1.90830 1.90796 1.85704 1.93995 1.96613 1.88186 1.90832 1.90798 1.85693 1.94223 1.96738 1.88229 1.90554 1.90732 1.85628 1.94232 1.88233 1.96732 1.90725 1.90554 1.85628 1.97250 1.89352 1.90766 1.92368 1.90520 1.85772 1.97243 1.90771 1.89348 1.90517 1.92372 1.85779 1.97186 1.91302 1.91651 1.90058 1.90031 1.85800 1.97189 1.91649 1.91303 1.90028 1.90059 1.85800 2.02209 1.88433 1.88452 1.90613 1.90626 1.85314 2.02207 1.88450 1.88434 1.90625 1.90616 1.85314 -3.13813 0.99654 -1.04728 0.92794 -1.22058 3.01879 3.12993 -1.00564 1.03819 -0.93580 1.21182 -3.02754 3.13807 -0.99649 1.04714 -0.92819 1.22042 -3.01913 -3.13038 -1.03864 1.00517 0.93555 3.02729 -1.21208 -1.12227 1.02083 3.01749 1.13492 -3.00516 -1.00850 -1.13501 1.00838 3.00504 1.12214 -3.01766 -1.02100 -3.13498 -0.95359 1.07293 -1.01671 1.16468 -3.09199 1.01819 -3.08361 -1.05709 3.13477 0.95332 -1.07309 1.01655 -1.16490 3.09188 -1.01847 3.08327 1.05686 3.14039 -1.00394 1.01500 0.95773 3.09659 -1.16766 -1.06596 1.07290 3.09184 -3.14141 -1.01608 1.00295 1.06488 -3.09297 -1.07395 -0.95877 1.16656 -3.09760 -3.13695 1.02334 -1.01190 1.02429 -1.09860 -3.13384 -1.01018 -3.13307 1.11487 3.13761 1.01259 -1.02265 1.01084 -1.11418 3.13377 -1.02372 3.13445 1.09921 -3.14006 1.01155 -1.00813 -1.01018 3.14143 1.12175 1.00898 -1.12260 3.14091 3.14028 1.00839 -1.01130 -1.00878 -3.14067 1.12282 1.01036 -1.12153 -3.14122 -0.00001 0.00003 0.00002 0.00000 0.00004 0.00002 -0.00008 0.00001 0.00001 -0.00008 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00003 -0.00002 0.00002 -0.00003 0.00004 0.00001 -0.00004 0.00003 -0.00004 0.00001 0.00003 -0.00001 -0.00002 0.00004 -0.00002 -0.00001 0.00009 -0.00001 0.00001 0.00009 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00003 -0.00004 0.00002 0.00003 -0.00004 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00003 0.00000 -0.00001 -0.00002 -0.00002 0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00005 0.00003 0.00002 0.00000 0.00001 0.00000 -0.00005 0.00001 0.00003 0.00001 0.00000 0.00000 0.00004 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 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-0.00032 -0.00048 -0.00050 -0.00005 -0.00021 -0.00023 0.00041 0.00053 0.00050 0.00013 0.00025 0.00023 0.00033 0.00048 0.00055 0.00015 0.00030 0.00036 -0.00022 -0.00032 -0.00034 -0.00003 -0.00013 -0.00015 0.00018 0.00005 0.00010 0.00019 0.00006 0.00011 -0.00020 -0.00009 -0.00005 -0.00017 -0.00006 -0.00002 -0.00022 0.00004 0.00005 -0.00039 -0.00013 -0.00012 -0.00017 0.00008 0.00010 0.00036 0.00011 0.00010 0.00050 0.00025 0.00024 0.00035 0.00010 0.00009 0.00049 0.00050 0.00071 0.00031 0.00032 0.00053 0.00027 0.00028 0.00048 -0.00010 -0.00026 -0.00011 0.00015 -0.00002 0.00014 0.00010 -0.00006 0.00009 -0.00007 -0.00003 -0.00018 -0.00009 -0.00005 -0.00020 -0.00024 -0.00020 -0.00035 -0.00012 -0.00006 -0.00020 0.00002 0.00008 -0.00006 -0.00008 -0.00002 -0.00016 -0.00056 -0.00057 -0.00047 -0.00058 -0.00058 -0.00048 -0.00048 -0.00049 -0.00039 0.00039 0.00026 0.00037 0.00035 0.00023 0.00033 0.00044 0.00031 0.00042 -0.00006 0.00005 0.00004 -0.00003 0.00009 0.00003 -0.00036 0.00002 0.00002 -0.00036 0.00001 0.00002 0.00001 0.00007 0.00000 0.00008 0.00010 -0.00007 0.00005 -0.00010 0.00015 0.00004 -0.00013 0.00013 -0.00013 0.00002 0.00016 -0.00002 -0.00009 0.00018 -0.00007 -0.00004 0.00035 -0.00002 0.00002 0.00036 0.00002 -0.00003 -0.00001 0.00001 0.00001 -0.00001 -0.00008 -0.00018 -0.00017 0.00003 -0.00015 -0.00016 0.00025 0.00025 -0.00034 0.00025 0.00025 -0.00033 -0.00015 0.00008 0.00003 0.00000 -0.00004 0.00008 -0.00005 0.00018 0.00011 -0.00007 -0.00024 0.00006 -0.00015 0.00020 0.00012 -0.00009 -0.00025 0.00016 0.00016 0.00007 -0.00001 -0.00019 -0.00021 0.00018 0.00011 -0.00003 0.00010 -0.00017 -0.00018 0.00018 -0.00038 0.00024 0.00010 -0.00011 -0.00007 0.00025 -0.00034 0.00009 0.00027 -0.00005 -0.00014 0.00021 0.00024 -0.00014 -0.00009 -0.00007 -0.00007 0.00013 0.00023 -0.00008 -0.00015 -0.00006 -0.00007 0.00013 0.00001 0.00020 0.00019 -0.00023 -0.00014 -0.00002 0.00003 0.00020 0.00018 -0.00013 -0.00026 -0.00002 -0.00035 -0.00035 -0.00060 0.00011 0.00010 -0.00014 0.00034 0.00026 0.00052 -0.00012 -0.00020 0.00005 0.00041 0.00033 0.00072 0.00008 0.00000 0.00039 -0.00016 -0.00033 -0.00008 0.00016 -0.00001 0.00025 0.00021 0.00007 0.00025 0.00020 0.00006 0.00023 -0.00019 -0.00019 -0.00002 -0.00019 -0.00019 -0.00001 -0.00128 -0.00114 -0.00123 -0.00131 -0.00117 -0.00127 -0.00115 -0.00101 -0.00111 0.00137 0.00129 0.00128 0.00136 0.00128 0.00127 0.00129 0.00120 0.00119 0.00134 0.00112 0.00161 0.00128 0.00106 0.00155 0.00129 0.00107 0.00156 -0.00051 -0.00074 -0.00030 -0.00042 -0.00066 -0.00022 -0.00044 -0.00068 -0.00023 -0.00088 -0.00084 -0.00087 -0.00084 -0.00081 -0.00083 -0.00105 -0.00101 -0.00104 0.00046 0.00043 0.00041 0.00061 0.00058 0.00056 0.00047 0.00044 0.00042 -0.00040 -0.00049 -0.00026 -0.00048 -0.00057 -0.00034 -0.00040 -0.00049 -0.00026 0.00037 0.00019 0.00043 0.00038 0.00020 0.00044 0.00047 0.00029 0.00052 2.79458 2.79522 1.94825 2.79459 2.79524 1.94826 2.79158 1.93753 1.93746 2.79159 1.93747 1.93754 2.91196 2.91192 2.10238 2.08742 2.12010 2.09550 2.12011 2.09550 2.91183 2.12008 2.09557 2.91182 2.09558 2.12008 2.92048 2.09298 2.10074 2.92048 2.10073 2.09299 2.93535 2.09850 2.09889 2.93535 2.09889 2.09849 2.09362 2.09305 2.09305 2.09362 2.00227 1.93914 1.93849 2.00222 1.93914 1.93847 1.98835 1.98819 1.94461 1.98818 1.98834 1.94461 1.96572 1.90474 1.91061 1.90475 1.91066 1.86459 1.93977 1.96634 1.88201 1.90824 1.90772 1.85710 1.93980 1.96633 1.88199 1.90823 1.90774 1.85709 1.94239 1.96745 1.88228 1.90535 1.90710 1.85645 1.94242 1.88229 1.96742 1.90708 1.90536 1.85646 1.97212 1.89376 1.90776 1.92357 1.90513 1.85797 1.97209 1.90780 1.89375 1.90512 1.92358 1.85799 1.97210 1.91287 1.91642 1.90051 1.90024 1.85813 1.97212 1.91641 1.91287 1.90023 1.90052 1.85813 2.02210 1.88453 1.88471 1.90590 1.90611 1.85312 2.02209 1.88470 1.88453 1.90612 1.90590 1.85313 -3.13848 0.99618 -1.04788 0.92805 -1.22048 3.01865 3.13028 -1.00537 1.03871 -0.93592 1.21162 -3.02749 3.13848 -0.99617 1.04786 -0.92811 1.22042 -3.01874 -3.13054 -1.03898 1.00509 0.93571 3.02728 -1.21184 -1.12206 1.02090 3.01774 1.13512 -3.00510 -1.00827 -1.13520 1.00819 3.00502 1.12195 -3.01784 -1.02101 -3.13626 -0.95472 1.07169 -1.01803 1.16351 -3.09326 1.01703 -3.08462 -1.05820 3.13614 0.95460 -1.07181 1.01791 -1.16363 3.09315 -1.01718 3.08447 1.05806 -3.14146 -1.00282 1.01661 0.95901 3.09765 -1.16611 -1.06467 1.07397 3.09340 3.14126 -1.01682 1.00264 1.06445 -3.09363 -1.07416 -0.95922 1.16588 -3.09783 -3.13783 1.02250 -1.01277 1.02345 -1.09940 -3.13467 -1.01123 -3.13408 1.11383 3.13806 1.01302 -1.02225 1.01145 -1.11359 3.13433 -1.02324 3.13490 1.09963 -3.14047 1.01106 -1.00839 -1.01066 3.14086 1.12142 1.00857 -1.12309 3.14065 3.14065 1.00858 -1.01087 -1.00840 -3.14047 1.12326 1.01083 -1.12124 -3.14070 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000019 0.008912 0.002282 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.228694e-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 R42 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 6 8 30 7 9 31 14 40 41 15 42 43 6 7 16 17 18 19 20 21 10 22 23 11 24 25 12 26 27 13 28 29 14 32 33 15 34 35 36 37 38 39 1.4789 1.4791 1.0309 1.4789 1.4791 1.031 1.4774 1.0253 1.0253 1.4774 1.0253 1.0253 1.5409 1.5409 1.1125 1.1046 1.1219 1.1089 1.1219 1.1089 1.5408 1.1219 1.109 1.5408 1.109 1.1219 1.5454 1.1076 1.1117 1.5454 1.1117 1.1076 1.5531 1.1105 1.1107 1.5531 1.1107 1.1105 1.1079 1.1076 1.1076 1.1079 -DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 6 6 8 7 7 9 14 14 40 15 15 42 6 6 6 7 7 16 1 1 1 5 5 18 2 2 2 5 5 20 1 1 1 10 10 22 2 2 2 11 11 24 8 8 8 12 12 26 9 9 9 13 13 28 10 10 10 14 14 32 11 11 11 15 15 34 3 3 3 12 12 36 4 4 4 13 13 38 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 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 8 30 30 9 31 31 40 41 41 42 43 43 7 16 17 16 17 17 5 18 19 18 19 19 5 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 12 26 27 26 27 27 13 28 29 28 29 29 14 32 33 32 33 33 15 34 35 34 35 35 12 36 37 36 37 37 13 38 39 38 39 39 114.7266 111.1149 111.0771 114.717 111.1134 111.0755 113.9099 113.9006 111.4373 113.8998 113.9089 111.4365 112.6362 109.1291 109.4679 109.1341 109.4749 106.8287 111.1437 112.6527 107.8247 109.3377 109.318 106.4007 111.1509 112.6508 107.8228 109.3388 109.3194 106.3942 111.2817 112.7228 107.8473 109.1796 109.2812 106.3568 111.2865 107.8494 112.7194 109.2776 109.1795 106.3568 113.0157 108.4907 109.301 110.2188 109.1598 106.4395 113.0119 109.3036 108.4881 109.1581 110.221 106.4434 112.9794 109.6078 109.8077 108.8953 108.8798 106.4558 112.9809 109.8068 109.6084 108.8781 108.8958 106.4557 115.8573 107.964 107.975 109.213 109.2206 106.1772 115.8559 107.9742 107.9649 109.2202 109.2148 106.1772 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 8 8 8 30 30 30 6 6 6 30 30 30 9 9 9 31 31 31 7 7 7 31 31 31 40 40 40 41 41 41 42 42 42 43 43 43 7 7 7 16 16 16 17 17 17 6 6 6 16 16 16 17 17 17 1 1 1 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 10 10 10 32 32 32 33 33 33 11 11 11 34 34 34 35 35 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 9 9 9 14 14 14 14 14 14 15 15 15 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 5 18 19 5 18 19 10 22 23 10 22 23 5 20 21 5 20 21 11 24 25 11 24 25 12 36 37 12 36 37 13 38 39 13 38 39 1 18 19 1 18 19 1 18 19 2 20 21 2 20 21 2 20 21 12 26 27 12 26 27 12 26 27 13 28 29 13 28 29 13 28 29 14 32 33 14 32 33 14 32 33 15 34 35 15 34 35 15 34 35 3 36 37 3 36 37 3 36 37 4 38 39 4 38 39 4 38 -179.8016 57.0973 -60.0046 53.1669 -69.9342 172.9639 179.3319 -57.6188 59.4839 -53.6173 69.432 -173.4652 179.7984 -57.0949 59.9967 -53.1816 69.9251 -172.9833 -179.3576 -59.5099 57.5921 53.603 173.4507 -69.4473 -64.3015 58.4891 172.8892 65.0263 -172.1831 -57.7829 -65.0312 57.7759 172.1761 64.2939 -172.899 -58.4989 -179.6211 -54.6366 61.4742 -58.2533 66.7312 -177.1581 58.3377 -176.6778 -60.567 179.609 54.621 -61.4833 58.2441 -66.7439 177.1517 -58.3538 176.6582 60.5539 -180.0689 -57.5216 58.1553 54.874 177.4214 -66.9017 -61.0749 61.4724 177.1493 180.0102 -58.217 57.4645 61.013 -177.2142 -61.5327 -54.9338 66.839 -177.4795 -179.7342 58.6332 -57.9778 58.6876 -62.945 -179.556 -57.8791 -179.5116 63.8773 179.7716 58.017 -58.5938 57.917 -63.8375 179.5516 -58.6546 179.5909 62.98 -179.9124 57.9574 -57.7616 -57.8791 179.9907 64.2717 57.8102 -64.3201 179.961 179.925 57.7767 -57.9431 -57.799 -179.9473 64.3329 57.8896 -64.2588 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.14449999999994 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14.115628 2.886455 15.443022 2.112188 16.694178 9.353649 9.187932 8.064940 7.810439 10.512721 10.421907 5.546523 5.326835 12.897976 13.085446 4.482733 4.790403 14.203302 14.067537 6.965794 11.743023 2.722394 3.229541 15.594020 15.490217 2.989930 2.434973 16.667431 16.762514 1.694325 0.000000 11.628947 6.687744 17.992227 1.025257 9.152159 10.402031 7.849557 12.883099 5.382928 14.115010 4.300563 15.442655 2.886455 16.693610 2.112187 9.353787 9.187757 10.512342 10.421011 8.064586 7.809466 13.085563 12.897217 5.325902 5.546933 14.066960 14.202294 4.790586 4.482867 11.742726 6.965962 15.490452 15.593389 3.229408 2.722475 16.761484 16.666978 2.434914 2.989934 18.245056 18.166812 0.000000 11.626348 6.683156 17.992097 1.025290 9.150552 10.399352 7.846009 12.880398 5.376396 14.114399 4.298101 15.441658 2.881312 16.693596 2.112316 9.189291 9.348647 10.368531 10.565900 7.876241 8.001802 12.969146 13.013398 5.601438 5.266481 14.173488 14.095791 4.464153 4.805984 11.628906 6.772194 15.586034 15.495006 2.715428 3.222625 16.672099 16.757156 2.990395 2.439413 18.166037 18.245474 1.694321 0.000000 5.6184839 0.0764823 0.0759459 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= 185 185 187 187 188 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 10731 NPrTT= 52402 LenC2= 7781 LenP2D= 24326. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 3.16D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 185 187 187 187 187 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -653.601836176470 -653.727984378205 -0.126148201734 -654.010348177238 -0.282363799033 -654.012389360830 -0.002041183593 -654.016659220554 -0.004269859724 -654.016674793398 -0.000015572843 -654.016678785995 -0.000003992597 -654.017242117804 -0.000563331808 -654.017242217910 -0.000000100107 -654.017242246838 -0.000000028928 -654.017242264968 -0.000000018130 -654.017242265452 -0.000000000484 -654.017242265471 -0.000000000019 -654.017242265 13 6.515992204132e+02 -3.396362022235e+03 1.152789812670e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886365. IVT= 148416 IEndB= 148416 NGot= 402653184 MDV= 175201588 LenX= 175201588 LenY= 175158711 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.39299106e-02 -1.28347237e+00 -7.88169839e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 7 7 7 7 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 1 1 1 1 1 1 0.004307050 0.002668398 0.013158258 -0.000042428 0.000162161 0.013285787 -0.012134053 -0.004453732 0.000130465 0.012152501 -0.004231840 -0.000126637 -0.003214298 -0.001736277 0.004253912 0.012954912 0.005754669 0.000075754 -0.014235036 0.009477519 0.000533354 -0.009913940 0.012827751 0.001110390 0.009212556 0.013333599 0.001727673 -0.003781070 -0.007474133 0.002547381 0.003918731 -0.007555397 0.001849913 0.006255152 0.006756850 -0.001166311 -0.006324764 0.006900686 -0.001192918 0.006853822 0.002042750 -0.000208918 -0.006830983 0.001838021 0.000405963 0.000307742 0.005600487 -0.006836320 0.000592372 0.002498519 0.003332122 0.002996792 -0.013402740 -0.009910186 -0.002551094 -0.003589332 0.005620031 -0.002945536 -0.012991501 -0.010022603 0.002460807 -0.003709240 0.005550130 -0.004137691 -0.012724163 -0.009705987 0.001983549 -0.003491627 0.005516218 -0.002093502 -0.003639541 0.005372463 0.004470990 -0.012402079 -0.009965527 0.002770303 0.003964457 0.004491076 0.000792576 0.005424002 -0.006357431 -0.000796228 0.005640344 -0.006240505 -0.002812098 0.003782205 0.004525316 -0.000140560 0.008937107 -0.005983967 -0.000085853 0.008933240 -0.005775113 -0.000691725 -0.005046763 0.006428792 -0.001521452 -0.005545592 -0.006450600 0.001253672 -0.005511725 -0.006505506 0.000997481 -0.005140383 0.006479437 -0.000405962 0.005194167 -0.005285075 -0.000091892 0.005064947 0.005231678 0.000219107 0.005171320 0.005266322 0.000213757 0.005189745 -0.005358525 -0.005048567 -0.003614693 -0.011229678 -0.004715625 -0.003628494 0.011395596 0.004934680 -0.003617798 0.011403678 0.004865805 -0.003655894 -0.011369899 0.014235036 0.006360154 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -654.032538780995 -654.032569748251 -0.000030967256 -654.032568240083 0.000001508168 -654.032571608349 -0.000003368266 -654.032571618771 -0.000000010422 -654.032571621352 -0.000000002581 -654.032571621408 -0.000000000056 -654.032571621398 0.000000000010 -654.032571621 8 6.505347732407e+02 -3.364271575605e+03 1.137588000892e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886365. IVT= 148416 IEndB= 148416 NGot= 402653184 MDV= 175201588 LenX= 175201588 LenY= 175158711 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -13.972191 -13.972185 -13.965331 -13.965330 -9.913602 -9.913593 -9.913043 -9.913042 -9.912548 -9.912547 -9.888394 -9.888390 -9.887762 -9.886725 -9.886722 -0.817437 -0.812181 -0.790858 -0.790814 -0.711333 -0.700913 -0.676981 -0.630975 -0.610547 -0.571473 -0.545189 -0.540546 -0.531612 -0.519064 -0.511780 -0.446954 -0.446665 -0.435386 -0.424389 -0.408624 -0.405251 -0.404095 -0.391235 -0.389649 -0.379131 -0.376984 -0.355147 -0.352778 -0.342294 -0.339837 -0.333759 -0.317068 -0.310422 -0.305116 -0.298690 -0.298310 -0.292678 -0.291810 -0.284133 -0.281434 -0.277275 -0.275752 -0.168368 -0.167739 -0.164323 -0.158286 0.064881 0.065297 0.068125 0.073243 0.090554 0.090809 0.097130 0.098657 0.108122 0.116498 0.123276 0.130217 0.132392 0.132957 0.142766 0.147282 0.152915 0.162392 0.163573 0.165360 0.171538 0.171696 0.182235 0.183511 0.185559 0.190411 0.190885 0.193455 0.196174 0.196923 0.200886 0.212332 0.214641 0.223999 0.229388 0.236773 0.238188 0.242832 0.243711 0.247153 0.260488 0.272590 0.281860 0.286048 0.294712 0.296068 0.302850 0.302945 0.310166 0.313003 0.322959 0.325430 0.333966 0.340553 0.353201 0.365279 0.369175 0.382984 0.385879 0.387013 0.411201 0.416241 0.428800 0.429619 0.451110 0.460554 0.469819 0.475372 0.475941 0.496633 0.499277 0.503061 0.516532 0.528793 0.533902 0.554385 0.617216 0.622443 0.640210 0.643910 0.684648 0.692716 0.728123 0.745938 0.798267 0.810820 0.820742 0.851022 0.855880 0.880030 0.901215 0.932462 0.951060 0.956479 0.958413 0.960762 0.960992 0.970182 0.980837 0.988714 0.994243 0.994334 1.006713 1.011671 1.014288 1.022663 1.040996 1.056502 1.092143 1.108900 1.118195 1.131008 1.139119 1.145787 1.149676 1.151987 1.171780 1.173591 1.178414 1.184145 1.222974 1.229832 1.230024 1.299767 1.333942 1.378898 1.470379 1.480892 1.568665 1.611774 22.484122 22.508935 22.542513 22.583178 22.590838 22.613700 22.642429 22.648306 22.668881 22.675905 22.676873 31.474560 31.474951 31.521772 31.537445 22.048791 22.048918 22.050061 22.050062 15.958676 15.959729 15.960073 15.960094 15.959033 15.959213 15.957800 15.957815 15.957139 15.957855 15.957858 1.714947 1.754657 1.764198 1.765655 1.393104 1.436909 1.502105 1.528928 1.581525 1.586116 1.459724 1.434719 1.253020 1.247301 1.290603 1.059531 1.070079 1.029683 1.152241 1.202201 1.097998 0.957963 1.364793 1.253137 1.201610 1.275910 1.348061 1.098513 1.241228 1.094692 1.262694 1.275738 1.397733 1.271218 1.163479 1.131590 1.213006 1.204287 1.073273 1.617287 1.066531 1.051792 1.671943 1.687821 1.623420 1.651306 1.162572 1.152340 1.110210 1.080626 1.135179 1.015184 1.127233 1.046004 1.128360 1.479866 1.207041 1.116539 1.174892 1.174993 1.039187 1.195428 1.010740 1.093324 1.338912 1.464641 1.266651 1.354184 1.323553 1.366781 1.187343 1.302180 1.138344 1.139097 1.143443 1.186923 1.124773 1.341922 1.683228 1.151479 1.303344 1.902166 1.614301 1.672233 1.840240 1.525375 1.377984 1.592738 1.685340 1.895244 1.028798 1.209138 1.056520 1.083211 1.639103 1.403946 1.515511 1.397465 1.346714 1.472545 1.632206 1.907559 1.603396 1.878820 1.674572 1.574587 2.080574 1.947267 2.131070 2.205082 1.646719 1.873512 2.309802 2.503909 2.685222 2.478114 2.549812 2.173782 2.308689 2.547608 1.407785 1.941454 1.969354 2.063250 2.178789 2.185530 1.941320 1.878347 2.122895 2.262451 2.606727 2.503942 2.336761 3.057019 3.058617 3.045961 2.511217 3.057917 3.291114 3.107620 2.844891 2.805798 2.618612 3.042098 3.033733 2.671162 3.048623 3.025155 3.071219 2.880679 2.719768 2.810611 2.740521 2.472615 2.619307 2.522262 2.643666 2.604355 2.682238 2.577353 2.735006 2.616355 2.579804 2.600384 2.608056 2.736392 2.606661 2.822074 2.779041 3.107193 3.171000 2.969596 3.160439 2.947229 3.470646 3.425048 57.410219 57.413856 57.413382 57.401231 57.406042 57.400752 57.390078 57.391420 57.378895 57.373878 57.374219 80.073460 80.073465 80.072906 80.072422 6.505347732407D+02 PT1206S Sun Jul 2 01:38:42 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 N N N N 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 H H H H H H -0.235240 -0.232910 -0.488519 -0.488545 -0.416287 -0.381645 -0.383373 -0.392384 -0.392709 -0.388686 -0.388390 -0.372740 -0.372740 -0.447790 -0.447913 0.168895 0.242773 0.174603 0.208605 0.176852 0.209101 0.180590 0.211493 0.211499 0.180681 0.219694 0.183651 0.182298 0.220820 0.230315 0.230955 0.187364 0.185830 0.184871 0.188616 0.212513 0.215820 0.215828 0.212547 0.247946 0.248862 0.248854 0.247997 0.00000 -9.91359 -9.91304 -9.91304 -9.91255 -9.91255 -9.88839 -9.88839 -9.88776 -9.88673 -9.88672 -0.81744 -0.81218 -0.79086 -0.79081 -0.71133 -0.70091 -0.67698 -0.63097 -0.61055 -0.57147 -0.54519 -0.54055 -0.53161 -0.51906 -0.51178 -0.44695 -0.44666 -0.43539 -0.42439 -0.40862 -0.40525 -0.40410 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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 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.15937 0.83097 0.83451 0.76719 0.89419 0.98474 1.16080 0.07864 0.21644 0.34705 1.15937 0.83097 0.83452 0.76722 0.89419 0.98481 1.16070 0.07863 0.21654 0.34691 1.15931 0.83120 0.83560 0.74052 1.03580 1.09490 0.94399 0.36942 0.39911 0.13632 1.15931 0.83120 0.83560 0.74053 1.03580 1.09490 0.94398 0.36941 0.39911 0.13631 1.17429 0.81418 0.72416 0.62111 0.85447 0.87918 0.92777 0.07924 0.15055 0.18795 1.17434 0.81427 0.73087 0.61634 0.81980 0.86828 0.93550 0.03289 0.12381 0.23767 1.17434 0.81427 0.73087 0.61635 0.81986 0.86823 0.93549 0.03288 0.12381 0.23766 1.17435 0.81425 0.73130 0.61856 0.81159 0.87560 0.93427 0.02495 0.12843 0.25190 1.17435 0.81425 0.73130 0.61856 0.81157 0.87561 0.93428 0.02493 0.12844 0.25191 1.17429 0.81422 0.72364 0.62016 0.85702 0.87925 0.92193 0.05617 0.14240 0.18740 1.17429 0.81422 0.72364 0.62017 0.85703 0.87926 0.92192 0.05619 0.14244 0.18734 1.17434 0.81421 0.72694 0.60377 0.85909 0.87692 0.91082 0.06592 0.15029 0.16771 1.17434 0.81421 0.72694 0.60377 0.85909 0.87692 0.91082 0.06591 0.15029 0.16770 1.17436 0.81430 0.73001 0.61636 0.79213 0.87533 0.94811 0.06707 0.11883 0.27392 1.17436 0.81430 0.73001 0.61636 0.79213 0.87534 0.94811 0.06707 0.11882 0.27394 0.51305 0.31964 0.51055 0.24787 0.51277 0.31753 0.51585 0.27941 0.51276 0.31756 0.51585 0.27941 0.51271 0.31430 0.51599 0.27811 0.51599 0.27812 0.51271 0.31430 0.51149 0.27282 0.51282 0.31104 0.51282 0.31100 0.51148 0.27286 0.50702 0.25872 0.50702 0.25872 0.51284 0.30366 0.51302 0.30554 0.51302 0.30553 0.51284 0.30367 0.51551 0.27995 0.51539 0.27629 0.51539 0.27629 0.51551 0.27994 0.50390 0.23626 0.50376 0.23535 0.50376 0.23535 0.50390 0.23626 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 N N N N 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 H H H H H H -0.273886 -0.273859 -0.546166 -0.546154 -0.412895 -0.353771 -0.353766 -0.365189 -0.365188 -0.376489 -0.376511 -0.350013 -0.349988 -0.410430 -0.410445 0.167311 0.241575 0.169692 0.204739 0.169675 0.204737 0.172993 0.205895 0.205886 0.172989 0.215691 0.176144 0.176179 0.215661 0.234265 0.234263 0.183507 0.181440 0.181445 0.183495 0.204541 0.208313 0.208313 0.204546 0.259846 0.260884 0.260887 0.259838 0.00000 1.18765344e-05 -1.19927902e+00 -7.32488776e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -3.0483 -1.8618 3.5719 -124.2148 -97.2539 -92.4297 -0.0044 0.0052 -3.6291 -19.5820 7.3789 12.2031 -0.0044 0.0052 -3.6291 -0.1354 11.8656 4.0836 -0.0859 -240.0918 -11.6137 -0.0283 2.1102 0.6425 0.0093 -22651.2941 -345.0158 -181.4137 -1.8449 1.1482 -1.1749 -6.1435 0.5497 -3.2261 -3037.5105 -2664.5566 -76.0276 -33.0880 0.1675 -0.3502 0 -654.0325716 7.985E-9 4.121E-5 -14.5587379,5.4860208,9.0727171,-0.0032478,0.0038743,-2.698125 C01 [X(C11H28N4)] 0.0000119 -1.199279 -0.7324888 @ 0.000045435 0.000020644 0.000079323 -0.000047771 0.000027327 0.000072132 0.000108111 0.000093994 -0.000000720 -0.000108627 0.000094010 0.000000739 -0.000019264 0.000028580 0.000000593 -0.000033432 -0.000025906 0.000009956 0.000040259 -0.000061794 0.000006699 0.000011167 -0.000089633 0.000008210 0.000005546 -0.000091574 -0.000000075 0.000043708 0.000090733 0.000003975 -0.000054588 0.000083912 0.000010011 0.000043636 -0.000069799 0.000005900 -0.000040047 -0.000071519 -0.000000010 -0.000195452 0.000008929 0.000004257 0.000198968 0.000009461 0.000009846 0.000004037 -0.000015055 -0.000013898 0.000005285 0.000020166 0.000011910 0.000013032 -0.000020840 -0.000019297 0.000018633 0.000021855 -0.000007792 -0.000014649 -0.000006823 -0.000012287 -0.000021721 0.000030685 -0.000008948 -0.000010808 0.000002870 -0.000014730 -0.000009406 0.000039661 -0.000016664 0.000003586 0.000040785 -0.000015352 0.000014451 0.000003339 -0.000008841 -0.000019142 -0.000001578 -0.000008131 -0.000013923 -0.000037943 -0.000002909 0.000010158 -0.000028385 -0.000000882 0.000024217 -0.000006617 -0.000011597 0.000000921 0.000000916 -0.000032819 -0.000001387 0.000001161 -0.000029467 0.000010475 0.000018574 0.000004398 0.000001615 0.000003251 -0.000009142 -0.000003531 0.000001370 -0.000007191 -0.000010082 0.000020811 0.000005301 0.000021238 -0.000005654 -0.000002594 0.000013776 0.000004563 -0.000003553 -0.000013463 0.000005552 -0.000004801 -0.000021385 -0.000006870 -0.000004465 -0.000014846 -0.000039416 0.000013707 -0.000016473 -0.000027891 -0.000010943 0.000015971 -0.000026676 -0.000012601 0.000015773 -0.000039177 0.000012750 188.14449999999994 AuxInfo=1/0/N:12,13,10,11,5,14,15,8,9,6,7,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:43NNNNCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s1;s2;s8;s9;s10;s11;s3s12;s4s13;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;s2;s12;s12;s13;s13;s14;s14;s15;s15;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000125776 EM64L-G09RevD.01 2-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C11H28N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 188.14449999999994 0 1 AuxInfo=1/0/N:12,13,10,11,5,14,15,8,9,6,7,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:43NNNNCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s1;s2;s8;s9;s10;s11;s3s12;s4s13;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;s2;s12;s12;s13;s13;s14;s14;s15;s15;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7942.inp" -scrdir="/scratch/" chk=000125776-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 000125776 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 14 14 14 14 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 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 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 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000208 0.000043 0.017944 0.005636 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.601158e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 922.1161981500 206 472 206 61 61 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 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.14449999999994 AuxInfo=1/0/N:12,13,10,11,5,14,15,8,9,6,7,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:43NNNNCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s1;s2;s8;s9;s10;s11;s3s12;s4s13;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;s2;s12;s12;s13;s13;s14;s14;s15;s15;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.982185 0.000000 6.392401 11.373466 0.000000 11.373462 6.392429 17.761829 0.000000 2.491081 2.491142 8.882789 8.882855 0.000000 1.478859 3.868331 7.628331 10.185200 1.540935 0.000000 3.868256 1.478852 10.185334 7.628132 1.540887 2.564474 0.000000 1.479136 6.305651 5.140980 12.664045 3.843548 2.490948 5.054183 0.000000 6.305505 1.479130 12.664020 5.140903 3.843485 5.054051 2.490803 7.541365 0.000000 2.493245 7.468937 3.926748 13.861328 4.979306 3.844735 6.347921 1.540795 8.797942 0.000000 7.469050 2.493315 13.861419 3.926744 4.979470 6.348008 3.844700 8.798149 1.540800 9.949332 0.000000 3.877612 8.840500 2.568378 15.218942 6.355462 5.063427 7.624108 2.573741 10.107587 1.545366 11.332920 0.000000 8.840408 3.877615 15.218899 2.568355 6.355459 7.623951 5.063232 10.107574 2.573683 11.332747 1.545360 12.668686 0.000000 5.076724 10.048738 1.477430 16.440572 7.560852 6.400055 8.925804 3.961881 11.381108 2.583493 12.524262 1.553136 13.915497 0.000000 10.048897 5.076807 16.440695 1.477435 7.561045 8.925854 6.399968 11.381312 3.961851 12.524318 2.583501 13.915691 1.553126 15.094820 0.000000 2.725820 2.725910 8.966419 8.966933 1.112533 2.176186 2.176207 4.120671 4.120743 5.074240 5.074420 6.505100 6.505401 7.603637 7.604153 0.000000 2.728524 2.728843 8.963760 8.964048 1.104571 2.174647 2.174693 4.121870 4.122079 5.071630 5.072270 6.503055 6.503317 7.601030 7.601527 1.780267 0.000000 2.173370 4.146621 7.803431 10.264023 2.185842 1.121854 2.770912 2.786542 5.161406 4.219499 6.534999 5.262832 7.707502 6.669583 9.070048 2.555577 3.099538 0.000000 2.102555 4.180688 7.733695 10.312586 2.175954 1.108928 2.819653 2.727715 5.215628 4.138690 6.572997 5.195610 7.758248 6.591664 9.110742 3.092054 2.507663 1.786284 0.000000 4.146585 2.173366 10.264143 7.803259 2.185840 2.770809 1.121888 5.161543 2.786325 6.535111 4.219222 7.707671 5.262606 9.070071 6.669457 2.555731 3.099598 2.503076 3.122472 0.000000 4.180646 2.102536 10.313102 7.733002 2.175939 2.819742 1.108942 5.215874 2.727448 6.572917 4.138658 7.758659 5.195076 9.110950 6.591221 3.092086 2.507664 3.122778 2.620793 1.786245 0.000000 2.174493 6.576715 5.246674 12.840113 4.220079 2.791539 5.255732 1.121876 7.718211 2.183676 9.038785 2.780213 10.280452 4.235152 11.604146 4.402668 4.742756 2.617557 3.122091 5.119239 5.478459 0.000000 2.103140 6.501057 5.297595 12.765500 4.138632 2.724082 5.186321 1.108998 7.648901 2.175406 8.961000 2.825728 10.207817 4.267052 11.526085 4.669153 4.308413 3.108743 2.489319 5.354859 5.109009 1.785845 0.000000 6.500971 2.103163 12.765827 5.296786 4.138624 5.186351 2.724137 7.649061 1.109000 8.960826 2.175366 10.208084 2.825104 11.526104 4.266405 4.669255 4.308504 5.355063 5.108921 3.108853 2.489224 7.868872 7.595048 0.000000 6.576257 2.174454 12.839683 5.247139 4.219767 5.255174 2.791109 7.717827 1.121887 9.038366 2.183687 10.280081 2.780605 11.603630 4.235586 4.402654 4.742721 5.118656 5.477652 2.616964 3.121415 7.731915 7.868158 1.785854 0.000000 2.710681 7.490460 4.218361 13.842844 5.049772 4.101521 6.474527 2.164074 8.859322 1.107569 9.929816 2.190422 11.348223 2.829090 12.479398 5.213530 4.897756 4.723721 4.284660 6.841781 6.633721 3.091971 2.499716 8.976477 9.231881 0.000000 2.730028 7.515063 4.198357 13.871028 5.076448 4.127114 6.501267 2.177680 8.885207 1.111709 9.956673 2.179854 11.375886 2.807798 12.506761 4.924855 5.233484 4.411855 4.673538 6.640372 6.901418 2.556409 3.092520 9.181320 9.089241 1.777507 0.000000 7.515831 2.730639 13.871511 4.198483 5.077243 6.501807 4.127403 8.885917 2.177710 9.957378 1.111698 11.376517 2.179818 12.507251 2.808082 4.925687 5.235039 6.640401 6.901941 4.411568 4.673815 9.089887 9.181994 3.092527 2.556014 9.973935 9.840506 0.000000 7.490270 2.710289 13.842736 4.218292 5.049587 6.474496 4.101337 8.859344 2.164055 9.929411 1.107582 11.348194 2.190453 12.479023 2.828886 5.213053 4.898056 6.841574 6.633953 4.723365 4.284831 9.232114 8.976726 2.500042 3.091988 9.786637 9.972500 1.777552 0.000000 1.030951 5.056880 6.526830 11.401026 2.668791 2.085269 4.118705 2.085064 6.437857 2.674338 7.489825 4.130502 8.909847 5.152991 10.040735 2.462397 2.970370 2.553930 2.974811 4.340112 4.662833 2.551462 2.975343 6.798200 6.674209 2.958674 2.470758 7.383856 7.542689 0.000000 5.057018 1.030957 11.400863 6.527241 2.668980 4.118829 2.085250 6.438044 2.085046 7.489861 2.674304 8.909875 4.130735 10.040524 5.153368 2.462619 2.970929 4.340029 4.662935 2.553841 2.974808 6.674530 6.798346 2.975344 2.551495 7.543289 7.383205 2.471362 2.957850 4.919501 0.000000 4.180801 9.014298 2.815110 15.339158 6.569030 5.206071 7.741540 2.813136 10.220128 2.184749 11.495132 1.110489 12.782932 2.182315 14.070954 6.895149 6.659591 5.455545 5.099031 7.861591 7.716833 3.102825 2.610435 10.199994 10.421129 2.545422 3.099301 11.643999 11.478784 4.667399 9.206582 0.000000 4.180214 9.016624 2.814433 15.344753 6.572950 5.208950 7.745067 2.811210 10.223103 2.187465 11.499622 1.110673 12.787750 2.182248 14.076130 6.663943 6.895658 5.168532 5.412475 7.666808 7.929045 2.553180 3.170344 10.360988 10.274530 3.107244 2.541053 11.511772 11.620019 4.362946 9.058536 1.779202 0.000000 9.016963 4.180656 15.345086 2.814295 6.573381 7.745241 5.209124 10.223468 2.811428 11.499975 2.187449 12.788137 1.110675 14.076392 2.182218 6.664817 6.896318 7.666968 7.928821 5.168660 5.412152 10.275284 10.360936 3.169925 2.553886 11.620561 11.511900 2.540734 3.107264 9.059089 4.363704 12.929029 12.810950 0.000000 9.013438 4.180266 15.338518 2.815166 6.568327 7.740721 5.205331 10.219407 2.812759 11.494132 2.184751 12.782270 1.110489 14.070062 2.182313 6.894776 6.659014 7.860936 7.715737 5.454925 5.097905 10.420958 10.199003 2.609392 3.103007 11.477763 11.642566 3.099277 2.545697 9.205796 4.667121 12.800199 12.928138 1.779203 0.000000 5.192513 10.077635 2.102362 16.442966 7.620016 6.568340 9.029940 4.245909 11.442993 2.809790 12.524548 2.184536 13.944883 1.107904 15.074642 7.500140 7.704868 6.787785 6.934397 9.140698 9.344829 4.434756 4.795133 11.692360 11.637620 3.149629 2.576999 12.409208 12.507824 5.046432 9.956171 3.095651 2.536009 14.080389 14.185556 0.000000 5.193679 10.076353 2.102270 16.438584 7.617410 6.566691 9.027630 4.247648 11.441097 2.808253 12.521265 2.184402 13.941272 1.107590 15.070672 7.706220 7.496098 7.008369 6.694234 9.304594 9.166894 4.771284 4.446775 11.551273 11.767383 2.600473 3.127311 12.532289 12.378161 5.311496 10.091303 2.535770 3.095461 14.188186 14.070320 1.771432 0.000000 10.076271 5.193534 16.438502 2.102265 7.617364 9.027520 6.566428 11.441095 4.247523 12.520989 2.808380 13.941250 2.184389 15.070401 1.107592 7.706392 7.496361 9.304419 9.166632 7.008087 6.693719 11.767688 11.551178 4.446085 4.771590 12.378206 12.531273 3.127969 2.600370 10.091155 5.311585 14.071119 14.187716 3.095437 2.535675 15.073362 14.965022 0.000000 10.078390 5.192946 16.443553 2.102376 7.620722 9.030485 6.568631 11.443747 4.246053 12.525269 2.809720 13.945596 2.184549 15.075197 1.107902 7.501177 7.705962 9.141048 9.345117 6.787956 6.934342 11.638554 11.692891 4.794716 4.435301 12.509048 12.409381 2.577228 3.149109 9.956992 5.047178 14.186952 14.080523 2.536088 3.095663 14.973729 15.074286 1.771431 0.000000 6.683014 11.626194 1.025289 17.991968 9.150345 7.846128 10.399409 5.376471 12.880250 4.298226 14.114248 2.881405 15.441480 2.112322 16.693525 9.188540 9.348222 7.876346 8.002505 10.368583 10.566434 5.266015 5.602271 13.013718 12.968597 4.806158 4.464299 14.095861 14.173132 6.771609 11.628477 3.222620 2.715661 15.495210 15.585374 2.439349 2.990398 16.756877 16.672399 0.000000 6.687954 11.629406 1.025254 17.992600 9.152471 7.850017 10.402532 5.383099 12.883499 4.300504 14.115628 2.886455 15.443023 2.112189 16.694178 9.353650 9.187933 8.064941 7.810439 10.512721 10.421907 5.546524 5.326835 12.897977 13.085447 4.482734 4.790404 14.203302 14.067538 6.965794 11.743023 2.722394 3.229542 15.594021 15.490217 2.989931 2.434974 16.667431 16.762514 1.694325 0.000000 11.628946 6.687744 17.992228 1.025256 9.152159 10.402031 7.849557 12.883099 5.382928 14.115010 4.300563 15.442655 2.886455 16.693610 2.112186 9.353787 9.187756 10.512342 10.421012 8.064585 7.809466 13.085563 12.897217 5.325902 5.546932 14.066959 14.202294 4.790586 4.482867 11.742726 6.965961 15.490452 15.593389 3.229408 2.722476 16.761485 16.666978 2.434915 2.989933 18.245056 18.166812 0.000000 11.626348 6.683155 17.992097 1.025290 9.150552 10.399352 7.846008 12.880397 5.376395 14.114399 4.298100 15.441657 2.881311 16.693595 2.112316 9.189291 9.348647 10.368530 10.565900 7.876240 8.001802 12.969145 13.013398 5.601438 5.266480 14.173487 14.095790 4.464153 4.805984 11.628906 6.772193 15.586034 15.495005 2.715427 3.222624 16.672099 16.757156 2.990395 2.439413 18.166036 18.245474 1.694320 0.000000 C11H28N4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.14449999999994 AuxInfo=1/0/N:12,13,10,11,5,14,15,8,9,6,7,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:43NNNNCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s2s5;s1;s2;s8;s9;s10;s11;s3s12;s4s13;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;s2;s12;s12;s13;s13;s14;s14;s15;s15;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 5.6184829 0.0764823 0.0759459 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= 10731 NPrTT= 52402 LenC2= 7781 LenP2D= 24326. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 3.16D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 185 187 187 187 187 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -653.645675870549 -653.759923564893 -0.114247694343 -654.026130468559 -0.266206903666 -654.027529251120 -0.001398782561 -654.032158764512 -0.004629513391 -654.032178428540 -0.000019664029 -654.032183007636 -0.000004579096 -654.032566886962 -0.000383879326 -654.032567001209 -0.000000114247 -654.032567022070 -0.000000020862 -654.032567042176 -0.000000020106 -654.032567042613 -0.000000000437 -654.032567042663 -0.000000000049 -654.032567043 13 6.505347899425e+02 -3.364271531489e+03 1.137587976354e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886717. IVT= 148768 IEndB= 148768 NGot= 939524096 MDV= 712072148 LenX= 712072148 LenY= 712029271 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= 21321 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523456 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231750477. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 8.85D-15 1.00D-09 XBig12= 1.35D+02 2.79D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 8.85D-15 1.00D-09 XBig12= 4.88D+00 3.41D-01. 129 vectors produced by pass 2 Test12= 8.85D-15 1.00D-09 XBig12= 1.05D-02 1.33D-02. 128 vectors produced by pass 3 Test12= 8.85D-15 1.00D-09 XBig12= 2.24D-06 1.55D-04. 42 vectors produced by pass 4 Test12= 8.85D-15 1.00D-09 XBig12= 1.28D-10 9.43D-07. 3 vectors produced by pass 5 Test12= 8.85D-15 1.00D-09 XBig12= 3.22D-15 5.67D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 560 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 209.955 -0.001 128.741 0.003 -1.445 122.627 235.907 -0.001 213.486 0.003 -4.218 213.566 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1797.200S Sun Jul 2 01:46:51 2017 -13.97219 -13.97219 -13.96533 -13.96533 -9.91360 -9.91359 -9.91304 -9.91304 -9.91255 -9.91255 -9.88839 -9.88839 -9.88776 -9.88673 -9.88672 -0.81744 -0.81218 -0.79086 -0.79081 -0.71133 -0.70091 -0.67698 -0.63097 -0.61055 -0.57147 -0.54519 -0.54055 -0.53161 -0.51906 -0.51178 -0.44695 -0.44666 -0.43539 -0.42439 -0.40862 -0.40525 -0.40410 -0.39123 -0.38965 -0.37913 -0.37698 -0.35515 -0.35278 -0.34229 -0.33984 -0.33376 -0.31707 -0.31042 -0.30512 -0.29869 -0.29831 -0.29268 -0.29181 -0.28413 -0.28143 -0.27727 -0.27575 -0.16837 -0.16774 -0.16432 -0.15829 0.06488 0.06530 0.06813 0.07324 0.09055 0.09081 0.09713 0.09866 0.10812 0.11650 0.12328 0.13022 0.13239 0.13296 0.14277 0.14728 0.15291 0.16239 0.16357 0.16536 0.17154 0.17170 0.18224 0.18351 0.18556 0.19041 0.19089 0.19345 0.19617 0.19692 0.20089 0.21233 0.21464 0.22400 0.22939 0.23677 0.23819 0.24283 0.24371 0.24715 0.26049 0.27259 0.28186 0.28605 0.29472 0.29607 0.30285 0.30295 0.31017 0.31300 0.32296 0.32543 0.33397 0.34055 0.35320 0.36528 0.36918 0.38298 0.38588 0.38701 0.41120 0.41624 0.42880 0.42962 0.45111 0.46055 0.46982 0.47537 0.47594 0.49663 0.49928 0.50306 0.51653 0.52879 0.53390 0.55439 0.61722 0.62244 0.64021 0.64391 0.68465 0.69272 0.72812 0.74594 0.79827 0.81082 0.82074 0.85102 0.85588 0.88003 0.90122 0.93246 0.95106 0.95648 0.95841 0.96076 0.96099 0.97018 0.98084 0.98871 0.99424 0.99433 1.00671 1.01167 1.01429 1.02266 1.04100 1.05650 1.09214 1.10890 1.11819 1.13101 1.13912 1.14579 1.14968 1.15199 1.17178 1.17359 1.17841 1.18414 1.22297 1.22983 1.23002 1.29977 1.33394 1.37890 1.47038 1.48089 1.56867 1.61177 22.48412 22.50894 22.54251 22.58318 22.59084 22.61370 22.64243 22.64831 22.66888 22.67591 22.67687 31.47456 31.47495 31.52177 31.53745 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 N N N N 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 H H H H H H -0.273890 -0.273863 -0.546164 -0.546153 -0.412891 -0.353764 -0.353758 -0.365186 -0.365185 -0.376485 -0.376507 -0.350013 -0.349989 -0.410432 -0.410446 0.167309 0.241573 0.169691 0.204737 0.169673 0.204735 0.172992 0.205895 0.205886 0.172988 0.215690 0.176142 0.176178 0.215660 0.234263 0.234261 0.183506 0.181440 0.181445 0.183495 0.204540 0.208313 0.208313 0.204546 0.259846 0.260884 0.260887 0.259838 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 N N N N C C C C C C C C C C C -0.039627 -0.039602 -0.025435 -0.025428 -0.004009 0.020664 0.020650 0.013700 0.013689 0.015348 0.015332 0.014934 0.014951 0.002422 0.002413 0.00000 -1.04144021e-04 -1.19269370e+00 -7.43164353e-01 2.09955208e+02 -1.24750387e-03 1.28740840e+02 3.03807835e-03 -1.44536723e+00 1.22627197e+02 -0.0015 -0.0014 0.0014 2.1534 4.2550 15.1860 21.7813 35.5807 36.3240 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 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|A|A|A|A|A|A|A|A|A 15.4608 25.6962 36.3234 40.5344 62.5112 67.9769 75.5012 92.2973 101.3177 118.0629 130.4892 134.6815 148.9072 152.6153 154.0592 170.0524 184.3811 255.5695 255.6861 263.7003 287.8828 347.6361 396.8135 414.1149 484.6484 508.5788 524.2108 608.9295 611.0820 670.0984 684.7872 734.7869 734.8640 769.7553 779.2711 780.8043 872.6089 890.2838 894.1795 981.2523 989.5439 996.1190 1006.3283 1013.8755 1019.5962 1037.4933 1055.5212 1068.0885 1069.6744 1079.9552 1089.3391 1094.7353 1100.9385 1114.9297 1122.0154 1139.9636 1152.7577 1191.7474 1203.9285 1235.2895 1237.1288 1237.8628 1243.2382 1269.7700 1271.2912 1279.2458 1280.3482 1280.9349 1285.4510 1286.5392 1315.5994 1323.6242 1335.3271 1335.4442 1347.1236 1355.5359 1356.1099 1359.9195 1390.8057 1397.0508 1449.7268 1451.6050 1457.8113 1457.8234 1466.0115 1466.1616 1471.0005 1476.9387 1477.8635 1486.8120 1491.3431 1497.6520 1502.6269 1643.2695 1643.2790 2828.3759 2833.0611 2837.4893 2844.5548 2950.9110 2951.5763 2951.7207 2956.6541 2956.7242 2980.8555 2980.8843 2988.8474 2990.3652 2990.8986 2996.8216 2997.4115 2997.4253 3030.6987 3030.7472 3048.0404 3048.1226 3062.1717 3416.2061 3416.2785 3449.2851 3449.3066 3575.2159 3575.2400 4.1687 4.7603 4.0471 1.5578 4.2812 3.5753 1.5674 2.3275 2.1809 3.7897 2.8653 1.6905 2.0970 4.6547 2.2006 2.3931 3.6774 1.0756 1.0754 3.3822 4.5614 2.9356 3.4717 3.2255 2.6305 3.0085 2.6741 1.5970 1.6289 1.3326 1.2829 1.0725 1.0724 1.0836 1.1327 1.1333 1.1921 1.2057 1.2372 4.5994 2.5255 4.6020 1.2417 1.2705 3.1144 3.8973 2.8674 2.3789 2.9304 2.4840 3.3121 1.5044 3.4512 2.9819 1.2134 4.0558 4.2426 1.9224 1.5093 1.4085 1.2910 1.3153 1.3199 1.2177 1.2442 1.0896 1.0676 1.1176 1.1699 1.1975 1.2640 1.3419 1.1709 1.1706 1.3482 1.3350 1.4025 1.5399 1.4499 1.5526 1.2037 1.2151 1.0754 1.0754 1.0771 1.0783 1.0766 1.0920 1.0912 1.0951 1.0961 1.0852 1.0858 1.0886 1.0886 1.0719 1.0716 1.0713 1.0713 1.0679 1.0605 1.0616 1.0638 1.0638 1.0612 1.0612 1.0866 1.0836 1.0833 1.0828 1.0980 1.0980 1.1013 1.1013 1.1049 1.1049 1.0951 1.0739 1.0739 1.0445 1.0445 1.0973 1.0973 0.0006 0.0019 0.0031 0.0015 0.0099 0.0097 0.0053 0.0117 0.0132 0.0311 0.0287 0.0181 0.0274 0.0639 0.0308 0.0408 0.0737 0.0414 0.0414 0.1386 0.2227 0.2090 0.3221 0.3259 0.3640 0.4585 0.4330 0.3489 0.3584 0.3525 0.3544 0.3412 0.3412 0.3783 0.4053 0.4071 0.5348 0.5631 0.5828 2.6092 1.4570 2.6904 0.7409 0.7695 1.9076 2.4717 1.8822 1.5990 1.9755 1.7069 2.3157 1.0623 2.4646 2.1840 0.9000 3.1053 3.3216 1.6087 1.2889 1.2663 1.1641 1.1875 1.2019 1.1568 1.1847 1.0506 1.0312 1.0804 1.1390 1.1678 1.2889 1.3852 1.2301 1.2300 1.4415 1.4453 1.5197 1.6779 1.6524 1.7853 1.4905 1.5085 1.3466 1.3466 1.3639 1.3658 1.3725 1.4035 1.4041 1.4263 1.4363 1.4340 1.4444 1.7320 1.7320 5.0521 5.0676 5.0819 5.1071 5.4788 5.4434 5.4495 5.4790 5.4796 5.5555 5.5557 5.7190 5.7090 5.7095 5.7295 5.8124 5.8123 5.9598 5.9600 6.0478 6.0481 6.0502 7.3839 7.3842 7.3217 7.3218 8.2639 8.2640 0.1862 0.0453 0.0097 0.1187 0.8140 1.1139 4.5737 0.0298 0.2211 0.4276 2.1607 1.3237 6.9519 0.1017 0.0783 3.9819 3.8169 10.2542 107.4764 3.1219 0.8627 24.5896 2.7022 10.1414 22.4935 2.5952 0.9918 593.0288 72.5498 2.8413 192.3673 0.8967 17.4837 4.8232 0.2874 0.9889 3.5894 0.4050 0.3738 10.7708 17.1633 2.0370 0.4264 0.5034 0.0048 4.1829 0.5130 2.4288 28.5100 12.5582 3.7158 0.5278 4.4468 1.6114 38.6789 119.1769 0.6464 3.4611 5.5680 1.2518 10.8460 2.0234 0.2957 1.3158 0.5223 0.2041 0.2562 3.0290 0.0162 3.7450 0.0404 0.6629 0.3839 0.2040 0.0029 25.3001 1.1860 34.8249 1.1215 1.0239 66.9784 0.1365 0.3238 0.1936 0.2998 0.5868 0.7637 4.2186 19.8638 7.6578 3.5682 0.2911 5.4686 11.4869 52.6207 76.7625 29.3616 6.9922 353.6907 17.9585 2.0886 7.7743 9.9250 71.5981 4.1385 115.9495 1.3997 66.2274 1.0107 112.5995 4.1961 8.2175 2.2432 10.3843 1.3254 253.8192 45.9796 2.5567 2.5540 1.3106 1.4881 0.0753 0.0759 7 7 7 7 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 1 1 1 1 1 1 0.00 0.01 -0.14 0.00 0.01 -0.14 0.00 -0.02 0.23 0.00 -0.02 0.23 0.00 0.02 -0.18 0.00 0.01 -0.13 0.00 0.01 -0.13 0.00 0.00 -0.05 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 -0.01 0.09 0.00 -0.01 0.09 0.00 -0.01 0.10 0.00 -0.01 0.11 0.00 -0.03 -0.21 0.00 0.06 -0.21 -0.01 -0.02 -0.11 0.02 0.04 -0.11 0.01 -0.02 -0.11 -0.02 0.04 -0.11 -0.04 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