Gaussian 09 GINC-KIMIK2031 CBGUSER 000137762 EM64L-G09RevD.01 11-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 206.1778999999999 0 1 AuxInfo=1/0/N:12,13,14,8,9,10,16,17,11,15,6,5,4,7,3,2,1/E:(1,2,3)(4,5,6)(7,8)/CRV:9.3,10.3,11.3,12.3,13.3,14.3/rA:44NCCC3C3C3C3CCCC3CCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s4s5;s1s4;s2;s2;s2;s5;s3;s3;s3;s7s11;s1;s1;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8304.inp" -scrdir="/scratch/" chk=000137762.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000137762 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 2 2 2 2 3 3 3 3 4 4 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 16 16 16 17 17 17 7 16 17 4 8 9 10 5 12 13 14 6 7 6 11 18 15 19 20 21 22 23 24 25 26 27 15 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 1.4124 1.4484 1.4484 1.4943 1.5592 1.5593 1.5635 1.5377 1.5441 1.544 1.5456 1.395 1.3948 1.3724 1.3722 1.0803 1.395 1.098 1.0969 1.0968 1.0987 1.0874 1.0948 1.0979 1.0951 1.0875 1.3947 1.0814 1.0982 1.0967 1.0967 1.0966 1.0964 1.0955 1.096 1.0963 1.0955 1.0873 1.0944 1.0936 1.0967 1.0938 1.0946 1.0964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 7 7 16 4 4 4 8 8 9 5 5 5 12 12 13 2 2 6 3 3 6 4 4 5 1 1 4 2 2 2 19 19 20 2 2 2 22 22 23 2 2 2 25 25 26 5 5 15 3 3 3 29 29 30 3 3 3 32 32 33 3 3 3 35 35 36 7 7 11 1 1 1 39 39 40 1 1 1 42 42 43 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 16 17 17 8 9 10 9 10 10 12 13 14 13 14 14 6 7 7 6 11 11 5 18 18 4 15 15 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 15 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 11 38 38 39 40 41 40 41 41 42 43 44 43 44 44 120.3589 120.3488 119.2891 111.1599 111.1692 115.3127 107.6456 105.5354 105.5297 109.6537 109.6754 113.8538 109.1968 107.1682 107.168 118.8789 121.1202 120.0008 118.3336 118.3162 123.3502 118.3236 123.572 118.102 120.7815 119.2292 119.9893 110.7318 112.2089 112.2265 105.4877 105.9409 109.8495 109.6506 114.274 112.1768 103.2133 105.491 111.2679 110.5358 111.2315 114.1162 106.4433 103.8123 110.1923 118.3241 126.1422 115.5336 109.9081 112.6584 112.7017 105.4286 105.7602 109.9045 111.0552 110.9998 112.5652 107.4315 107.4849 107.0559 111.4606 110.7761 111.9521 107.8681 107.3832 107.187 120.0119 120.5714 119.4167 112.2207 113.533 108.4143 110.0725 106.2317 105.8918 113.2178 112.0148 108.6737 109.7003 106.2761 106.5742 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 17 17 7 7 7 17 17 17 7 7 7 16 16 16 8 8 9 9 10 10 4 4 4 9 9 9 10 10 10 4 4 4 8 8 8 10 10 10 4 4 4 8 8 8 9 9 9 12 12 13 13 14 14 5 5 5 13 13 13 14 14 14 5 5 5 12 12 12 14 14 14 5 5 5 12 12 12 13 13 13 2 2 7 7 2 2 6 6 3 3 11 11 3 3 6 6 1 1 4 4 5 5 28 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 11 11 11 11 7 7 7 7 16 16 16 16 16 16 17 17 17 17 17 17 4 4 4 4 4 4 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 5 5 5 5 5 5 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 6 6 6 6 7 7 7 7 6 6 6 6 11 11 11 11 15 15 15 15 15 15 15 15 4 15 4 15 39 40 41 39 40 41 42 43 44 42 43 44 6 7 6 7 6 7 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 6 11 6 11 6 11 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 5 18 5 18 1 15 1 15 4 18 4 18 15 28 15 28 11 38 11 38 7 38 7 38 -90.0311 89.999 89.3231 -90.6468 140.5603 14.9492 -102.4231 -38.8007 -164.4118 78.2159 -17.8896 -142.577 99.943 161.4715 36.7841 -80.696 -0.0034 -179.9487 -119.9016 60.1532 120.0477 -59.8976 -178.9714 -61.395 62.8709 -57.0014 60.575 -175.1591 55.3347 172.9111 -62.8231 149.5721 -95.1325 32.7122 27.608 142.9033 -89.252 -84.7319 30.5634 158.4081 -154.4156 -36.393 89.032 -31.3272 86.6954 -147.8796 82.4884 -159.489 -34.064 179.9907 0.0104 60.0895 -119.8908 -59.9676 120.0521 -179.3422 -62.0973 62.971 -59.149 58.0959 -176.8359 56.617 173.8619 -61.0699 55.0997 174.546 -65.4718 -65.0801 54.3663 174.3484 179.1538 -61.3999 58.5823 -177.4446 -57.3283 62.2533 -56.0114 64.1049 -176.3135 61.0949 -178.7888 -59.2072 -179.9472 -0.5174 -0.0013 179.4285 -0.025 179.9447 -179.9697 0.0 -179.9865 0.5521 -0.0073 -179.4687 179.9959 -0.1108 0.0167 179.91 179.9796 -0.0028 0.0095 -179.973 -0.0174 179.9653 -179.9219 0.0608 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 241 264 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 60469 LenC2= 11363 LenP2D= 36915. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 3.28D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00229 0.00230 0.00231 0.00239 0.00267 0.00284 0.00381 0.00436 0.01042 0.01138 0.01272 0.01530 0.01686 0.01900 0.02156 0.02205 0.02309 0.02334 0.02410 0.02857 0.03363 0.04932 0.05089 0.05175 0.05233 0.05247 0.05292 0.05381 0.05391 0.05397 0.05510 0.05511 0.05562 0.05571 0.05590 0.05652 0.05659 0.05738 0.06266 0.07161 0.07174 0.07636 0.07743 0.14666 0.14898 0.15004 0.15306 0.15435 0.15876 0.15930 0.15981 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16009 0.16041 0.16055 0.16140 0.16281 0.16387 0.16641 0.17530 0.18510 0.19811 0.22500 0.23334 0.24141 0.25111 0.25729 0.26720 0.26881 0.27667 0.28083 0.28188 0.28344 0.29201 0.32181 0.33791 0.33875 0.33883 0.33905 0.33991 0.34030 0.34046 0.34051 0.34054 0.34063 0.34071 0.34095 0.34110 0.34149 0.34180 0.34198 0.34234 0.34266 0.34297 0.34321 0.34410 0.34481 0.35059 0.35111 0.35234 0.35337 0.35833 0.36957 0.38544 0.41383 0.41633 0.42990 0.45723 0.47089 0.49345 0.50109 0.66924 RFO step: Lambda=-1.79911031D-07. 1 2 0.00086171 0.00000034 0.00000027 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 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 2.77195 2.79941 2.79926 2.93655 2.93635 2.94492 2.94502 2.92647 2.93056 2.94582 2.94593 2.68270 2.71136 2.68322 2.67145 2.06575 2.67553 2.08913 2.09037 2.09038 2.09193 2.08011 2.09037 2.09193 2.09035 2.08007 2.66358 2.06714 2.08917 2.08945 2.08951 2.08905 2.09121 2.08725 2.09122 2.08904 2.08726 2.07428 2.09070 2.08471 2.11183 2.08474 2.09071 2.11179 1.98341 1.98362 1.95985 1.96324 1.92075 1.92078 1.87578 1.87570 1.90601 1.95975 1.91054 1.91114 1.88802 1.88741 1.90618 2.09594 2.14943 2.03781 2.09032 2.14479 2.04808 2.17099 2.05841 2.05378 2.13350 2.06635 2.08334 1.89813 1.95819 1.95802 1.87526 1.87534 1.89531 1.91755 1.92446 1.93673 1.89332 1.88646 1.90437 1.91766 1.93675 1.92413 1.88643 1.89341 1.90454 2.09235 2.10907 2.08176 1.91273 1.94947 1.94955 1.87864 1.87881 1.89193 1.93347 1.92419 1.94857 1.89042 1.88180 1.88344 1.92401 1.93378 1.94926 1.89034 1.88284 1.88163 2.13380 2.06982 2.07956 1.90581 1.91451 1.98544 1.89227 1.88142 1.88211 1.91454 1.90582 1.98554 1.89219 1.88207 1.88139 -2.00545 1.13595 2.00754 -1.13425 2.97197 0.90057 -1.20890 -1.02918 -3.10058 1.07314 -0.90077 -2.97209 1.20875 3.10049 1.02916 -1.07318 0.00140 -3.14004 -2.08956 1.05219 2.09227 -1.04917 3.13988 -1.07132 1.06789 -1.02645 1.04553 -3.09844 1.02305 3.09504 -1.04894 3.09206 -1.10518 1.00691 0.94879 3.03473 -1.13636 -1.08088 1.00506 3.11716 -3.09142 -1.00623 1.10585 -0.94818 1.13701 -3.03410 1.08154 -3.11645 -1.00437 -3.13801 0.00406 1.04800 -2.09311 -1.04120 2.10087 3.14133 -1.06154 1.06075 -1.03167 1.04865 -3.11224 1.03080 3.11112 -1.04978 1.06371 -3.12718 -1.03383 -1.07679 1.01551 3.10886 -3.12723 -1.03493 1.05842 3.13368 -1.05723 1.04077 -1.00902 1.08325 -3.10194 1.04181 3.13409 -1.05110 -3.14104 0.00020 0.00041 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2.77159 2.79907 2.79898 2.93681 2.93639 2.94500 2.94504 2.92662 2.93046 2.94597 2.94604 2.68281 2.71145 2.68328 2.67155 2.06573 2.67570 2.08917 2.09040 2.09040 2.09194 2.08013 2.09042 2.09194 2.09041 2.08009 2.66362 2.06717 2.08922 2.08948 2.08952 2.08909 2.09123 2.08724 2.09124 2.08907 2.08725 2.07432 2.09073 2.08476 2.11197 2.08479 2.09072 2.11193 1.98355 1.98360 1.95975 1.96315 1.92056 1.92086 1.87587 1.87580 1.90602 1.95962 1.91080 1.91123 1.88778 1.88730 1.90630 2.09586 2.14940 2.03793 2.09054 2.14467 2.04797 2.17101 2.05835 2.05382 2.13352 2.06651 2.08316 1.89809 1.95825 1.95811 1.87525 1.87525 1.89530 1.91747 1.92445 1.93676 1.89340 1.88645 1.90437 1.91750 1.93678 1.92423 1.88643 1.89338 1.90459 2.09243 2.10893 2.08182 1.91272 1.94947 1.94950 1.87866 1.87884 1.89194 1.93352 1.92419 1.94862 1.89039 1.88177 1.88340 1.92399 1.93379 1.94924 1.89034 1.88289 1.88161 2.13387 2.06979 2.07953 1.90584 1.91455 1.98573 1.89211 1.88132 1.88197 1.91451 1.90586 1.98579 1.89209 1.88194 1.88134 -2.00634 1.13518 2.00667 -1.13500 2.97223 0.90098 -1.20854 -1.02890 -3.10015 1.07351 -0.90123 -2.97244 1.20826 3.09993 1.02872 -1.07376 0.00135 -3.14043 -2.08954 1.05188 2.09235 -1.04942 3.14074 -1.07046 1.06885 -1.02582 1.04616 -3.09772 1.02379 3.09577 -1.04810 3.09199 -1.10521 1.00689 0.94889 3.03487 -1.13622 -1.08096 1.00503 3.11712 -3.09241 -1.00730 1.10494 -0.94916 1.13595 -3.03500 1.08073 -3.11735 -1.00512 -3.13813 0.00367 1.04809 -2.09330 -1.04147 2.10033 3.14085 -1.06200 1.06027 -1.03206 1.04827 -3.11264 1.03036 3.11070 -1.05021 1.06299 -3.12791 -1.03458 -1.07736 1.01493 3.10826 -3.12762 -1.03532 1.05800 3.13383 -1.05709 1.04088 -1.00905 1.08322 -3.10200 1.04151 3.13378 -1.05144 -3.14152 -0.00021 0.00024 3.14155 -0.00011 3.14155 3.14131 -0.00021 -3.14143 0.00044 -0.00004 -3.14135 3.14121 -0.00059 -0.00018 3.14121 -3.14152 0.00013 0.00000 -3.14154 0.00020 -3.14144 -3.14119 0.00035 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000105 0.000020 0.002969 0.000862 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.466946e-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 R43 R44 1 1 1 2 2 2 2 3 3 3 3 4 4 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 16 16 16 17 17 17 7 16 17 4 8 9 10 5 12 13 14 6 7 6 11 18 15 19 20 21 22 23 24 25 26 27 15 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 1.4669 1.4814 1.4813 1.554 1.5538 1.5584 1.5584 1.5486 1.5508 1.5589 1.5589 1.4196 1.4348 1.4199 1.4137 1.0931 1.4158 1.1055 1.1062 1.1062 1.107 1.1007 1.1062 1.107 1.1062 1.1007 1.4095 1.0939 1.1055 1.1057 1.1057 1.1055 1.1066 1.1045 1.1066 1.1055 1.1045 1.0977 1.1064 1.1032 1.1175 1.1032 1.1064 1.1175 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 7 7 16 4 4 4 8 8 9 5 5 5 12 12 13 2 2 6 3 3 6 4 4 5 1 1 4 2 2 2 19 19 20 2 2 2 22 22 23 2 2 2 25 25 26 5 5 15 3 3 3 29 29 30 3 3 3 32 32 33 3 3 3 35 35 36 7 7 11 1 1 1 39 39 40 1 1 1 42 42 43 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 16 17 17 8 9 10 9 10 10 12 13 14 13 14 14 6 7 7 6 11 11 5 18 18 4 15 15 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 15 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 11 38 38 39 40 41 40 41 41 42 43 44 43 44 44 113.6407 113.6531 112.2912 112.4852 110.051 110.0525 107.4744 107.4696 109.2062 112.2855 109.4659 109.5004 108.1758 108.1405 109.216 120.0887 123.1531 116.7582 119.7663 122.8873 117.3464 124.3884 117.9384 117.6732 122.2404 118.3933 119.3664 108.7549 112.196 112.1864 107.4443 107.4493 108.5934 109.8675 110.2635 110.9667 108.4793 108.0863 109.1126 109.8739 110.9674 110.2443 108.0846 108.4844 109.1219 119.8828 120.8409 119.2763 109.5915 111.6964 111.7012 107.6382 107.6478 108.3994 110.7798 110.2482 111.6449 108.313 107.8192 107.9133 110.2374 110.7972 111.6844 108.3087 107.8788 107.8096 122.2579 118.5919 119.1502 109.1948 109.6931 113.7574 108.4192 107.7973 107.8368 109.695 109.1952 113.7629 108.4145 107.8349 107.7954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 17 17 7 7 7 17 17 17 7 7 7 16 16 16 8 8 9 9 10 10 4 4 4 9 9 9 10 10 10 4 4 4 8 8 8 10 10 10 4 4 4 8 8 8 9 9 9 12 12 13 13 14 14 5 5 5 13 13 13 14 14 14 5 5 5 12 12 12 14 14 14 5 5 5 12 12 12 13 13 13 2 2 7 7 2 2 6 6 3 3 11 11 3 3 6 6 1 1 4 4 5 5 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 11 11 11 7 7 7 7 16 16 16 16 16 16 17 17 17 17 17 17 4 4 4 4 4 4 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 5 5 5 5 5 5 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 6 6 6 6 7 7 7 7 6 6 6 6 11 11 11 11 15 15 15 15 15 15 15 4 15 4 15 39 40 41 39 40 41 42 43 44 42 43 44 6 7 6 7 6 7 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 6 11 6 11 6 11 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 5 18 5 18 1 15 1 15 4 18 4 18 15 28 15 28 11 38 11 38 7 38 7 -114.9036 65.0852 115.0233 -64.9879 170.2811 51.5988 -69.265 -58.9678 -177.6501 61.4861 -51.6103 -170.2884 69.2561 177.6448 58.9667 -61.4887 0.0803 -179.9109 -119.7229 60.2859 119.8784 -60.1128 179.9019 -61.3822 61.1857 -58.8115 59.9044 -177.5277 58.6167 177.3325 -60.0996 177.1621 -63.3221 57.6919 54.3617 173.8774 -65.1086 -61.9299 57.5859 178.5999 -177.1252 -57.6525 63.3608 -54.3268 65.1459 -173.8409 61.9678 -178.5595 -57.5463 -179.7946 0.2328 60.0461 -119.9266 -59.6561 120.3712 179.9849 -60.8217 60.7766 -59.1102 60.0832 -178.3184 59.0606 178.2539 -60.1477 60.946 -179.1741 -59.234 -61.6953 58.1846 178.1247 -179.1772 -59.2973 60.6428 179.5468 -60.5746 59.6316 -57.8129 62.0657 -177.7281 59.6913 179.5699 -60.2239 -179.9685 0.0113 0.0232 180.003 -0.0397 179.9716 179.9688 -0.0199 -179.9819 0.0382 -0.0078 -179.9877 179.9622 -0.0534 -0.011 179.9734 -179.9867 0.0169 0.0024 -179.994 0.0138 -179.9899 -179.9709 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.1778999999999 AuxInfo=1/0/N:12,13,14,8,9,10,16,17,11,15,6,5,4,7,3,2,1/E:(1,2,3)(4,5,6)(7,8)/CRV:9.3,10.3,11.3,12.3,13.3,14.3/rA:44NCCC3C3C3C3CCCC3CCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s4s5;s1s4;s2;s2;s2;s5;s3;s3;s3;s7s11;s1;s1;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.890705 0.000000 5.693507 4.987190 0.000000 2.440640 1.494321 3.782047 0.000000 4.155825 3.740872 1.537695 2.376160 0.000000 3.713279 2.488450 2.500253 1.394960 1.372430 0.000000 1.412366 2.516561 4.281242 1.394836 2.743547 2.416044 0.000000 4.430300 1.559155 4.969472 2.519126 4.110565 2.740725 3.837975 0.000000 3.000057 1.559285 5.986034 2.519375 4.708184 3.582764 3.087225 2.517190 0.000000 3.068386 1.563496 6.054500 2.583675 4.783242 3.642034 3.169597 2.486222 2.486232 0.000000 3.700830 4.283967 2.499818 2.789833 1.372183 2.416004 2.416149 5.044399 5.068773 5.157160 0.000000 6.376252 6.248746 1.544141 4.891174 2.519141 3.797727 5.015915 6.427026 7.167110 7.246782 2.719086 0.000000 6.383408 5.299729 1.544031 4.319996 2.519388 3.026508 5.016318 5.013995 6.050121 6.601896 3.557963 2.517205 0.000000 6.476957 5.392720 1.545626 4.411917 2.583750 3.109257 5.106055 5.094983 6.637508 6.221555 3.617226 2.486425 2.486334 0.000000 2.421785 3.793777 3.781513 2.415955 2.375766 2.789617 1.395019 4.927434 4.382256 4.472911 1.394742 4.110028 4.707447 4.783217 0.000000 1.448392 3.541372 6.546229 3.342020 5.045389 4.587432 2.482021 5.030615 2.951371 3.909226 4.571866 7.198864 6.986542 7.508441 3.320838 0.000000 1.448432 3.529921 6.545586 3.336368 5.044741 4.582971 2.481931 5.018296 3.863722 3.013070 4.575312 7.201257 7.421716 7.087220 3.325906 2.499689 0.000000 4.620840 2.744637 2.641673 2.186272 2.108916 1.080342 3.417453 2.346143 3.875984 3.908056 3.369476 4.140969 2.825573 2.889946 3.868415 5.433647 5.423168 0.000000 5.040723 2.201967 6.046455 3.470549 5.206503 3.835287 4.689586 1.098016 2.731172 2.676715 6.104916 7.517519 6.010880 6.097801 5.882571 5.502466 5.496716 3.408976 0.000000 4.891669 2.219716 4.660376 2.816794 3.985689 2.705060 4.150290 1.096929 2.782383 3.472885 5.028113 6.138798 4.386647 4.935194 5.089026 5.321286 5.713854 2.133393 1.747038 0.000000 4.893965 2.219857 4.684471 2.828425 4.006970 2.726157 4.159169 1.096826 3.497412 2.761964 5.046025 6.161834 4.898159 4.493418 5.101863 5.727062 5.306227 2.151834 1.752197 1.795366 0.000000 4.064015 2.188791 6.648225 3.404706 5.503845 4.277760 4.150500 2.514008 1.098719 2.926412 6.022929 7.930759 6.542989 7.190656 5.437754 3.928739 4.797861 4.321714 2.306597 2.704361 3.574412 0.000000 2.687060 2.237809 6.771459 3.106968 5.385461 4.362404 3.269022 3.418278 1.087365 2.561351 5.520350 7.849333 6.965843 7.442979 4.593258 2.408995 3.352718 4.793548 3.501492 3.833919 4.311896 1.713392 0.000000 3.180946 2.217820 5.667888 2.627409 4.446138 3.493661 3.076686 3.029010 1.094805 3.443080 4.757412 6.764324 5.565771 6.532125 4.163106 2.873252 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5.885733 6.541201 0.000000 7.451283 7.133678 2.178368 5.845317 3.476227 4.647925 6.076430 7.138772 8.072936 8.152330 3.814336 1.098202 2.744578 2.684472 5.206848 8.262396 8.267994 4.798480 8.207189 6.776099 6.803008 8.767987 8.814275 7.655101 8.884116 7.781030 8.842850 3.417507 0.000000 6.299280 6.460777 2.211748 5.059397 2.814046 4.116474 5.006321 6.778199 7.170553 7.556193 2.687770 1.096684 2.777215 3.470909 3.984326 6.939444 7.258008 4.588306 7.865034 6.412729 6.679968 7.973650 7.809540 6.628700 8.409232 7.316056 8.082766 2.141662 1.746305 0.000000 6.311534 6.468149 2.212307 5.068279 2.821732 4.122767 5.018105 6.782269 7.487463 7.267791 2.700919 1.096716 3.496018 2.762775 3.997884 7.267570 6.954380 4.587923 7.873012 6.660541 6.435445 8.320015 8.068223 7.191551 8.110698 6.778403 7.848644 2.155784 1.750171 1.795679 0.000000 6.195275 5.397938 2.191616 4.376396 2.734740 3.289241 4.898596 5.300337 5.892958 6.803702 3.488769 2.810321 1.096601 3.461611 4.528154 6.598954 7.374549 3.310573 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3.951324 2.165931 5.084549 5.083707 4.325108 7.316441 6.174891 6.171640 7.320371 6.192624 6.090744 7.319747 6.088968 6.192212 0.000000 7.718578 7.309680 2.185614 6.016019 3.523767 4.734091 6.290766 7.268725 8.243450 8.243250 4.013424 1.105540 2.737105 2.736021 5.422920 8.302027 8.301113 4.876796 8.345121 6.887646 6.884172 9.165088 8.617101 7.877841 9.164694 7.877214 8.617206 3.610827 0.000000 6.572246 6.687694 2.212529 5.255838 2.856510 4.207035 5.231191 6.965117 7.395005 7.695170 2.863637 1.105689 2.777277 3.502887 4.196966 6.925516 7.234772 4.677900 8.062433 6.581288 6.817181 8.410394 7.600127 6.975857 8.680122 7.514636 7.890493 2.297140 1.784810 0.000000 6.572293 6.684716 2.212613 5.254014 2.856242 4.204970 5.231007 6.960530 7.694422 7.390522 2.866077 1.105721 3.503339 2.777232 4.198647 7.237905 6.923922 4.674675 8.057212 6.817041 6.571776 8.678696 7.890523 7.515541 8.405340 6.969272 7.597208 2.302582 1.784944 1.793588 0.000000 6.443156 5.619180 2.207918 4.566576 2.796632 3.424871 5.088364 5.518055 6.106252 6.959568 3.603699 2.779082 1.105477 3.514241 4.666987 6.748477 7.505472 3.454709 6.522142 4.808622 5.565508 6.975353 6.592569 5.441571 7.746279 6.988483 7.384100 3.811765 3.111604 2.579460 3.808800 0.000000 7.644086 6.416561 2.201979 5.478824 3.504674 4.112765 6.207515 5.982418 7.181912 7.623385 4.576508 2.742162 1.106619 2.776855 5.808605 8.186417 8.563608 3.798400 6.957337 5.314751 5.729993 7.947103 7.804510 6.632864 8.355056 7.434206 8.209606 4.704615 2.494440 3.096035 3.763898 1.793169 0.000000 6.407351 4.785826 2.218158 4.071675 2.795415 2.803238 5.040842 4.267504 5.501876 6.082478 4.080987 3.500173 1.104527 2.808266 5.017202 7.001311 7.451522 2.282744 5.222216 3.539419 4.154384 6.204099 6.219332 4.965149 6.733172 6.021094 6.734543 4.611913 3.753010 3.809641 4.383849 1.785879 1.787872 0.000000 7.645604 6.416066 2.201893 5.479067 3.505058 4.112581 6.208674 5.979928 7.620554 7.184976 4.577874 2.738271 2.779965 1.106624 5.810231 8.563784 8.190345 3.797061 6.954150 5.727613 5.311307 8.352217 8.207874 7.428964 7.949118 6.638148 7.808683 4.706095 2.489584 3.760488 3.091285 3.795503 2.555424 3.149735 0.000000 6.440837 5.606518 2.208183 4.558162 2.794559 3.415512 5.085554 5.499464 6.947264 6.096358 3.608128 2.781822 3.514392 1.105472 4.669589 7.504200 6.749695 3.440254 6.501793 5.548718 4.786297 7.732187 7.375225 6.975357 6.962951 5.432275 6.586897 3.820867 3.115073 3.811137 2.583018 4.378415 3.795016 3.828959 1.793119 0.000000 6.415141 4.786179 2.218705 4.075199 2.799942 2.804735 5.047954 4.261154 6.078256 5.509929 4.089066 3.499977 2.805454 1.104529 5.026084 7.456011 7.014839 2.277450 5.214635 4.143627 3.533875 6.727997 6.733717 6.011824 6.209388 4.978194 6.229923 4.620414 3.750435 4.383868 3.811241 3.828588 3.140043 2.619766 1.787485 1.785768 0.000000 2.658789 4.792536 4.767666 3.449270 3.433075 3.866120 2.167238 6.031801 5.204103 5.202313 2.167673 4.933632 5.712220 5.716824 1.097663 2.935971 2.934351 4.959239 6.927514 6.220933 6.218059 6.266230 4.746908 5.307737 6.264898 5.304062 4.745200 2.479113 6.036532 4.672893 4.675766 5.478770 6.683171 6.023774 6.685218 5.484235 6.033863 0.000000 2.120425 4.607739 7.665338 4.402776 6.143615 5.659758 3.403855 6.115940 3.982255 4.700983 5.458500 8.318461 8.144672 8.522961 4.109821 1.106350 2.699524 6.503917 6.492587 6.462290 6.795111 4.650112 2.917415 4.364409 5.289883 5.459593 3.834239 6.148539 9.396554 8.028992 8.300332 7.811770 9.245500 7.994747 9.582044 8.473669 8.397396 3.888390 0.000000 2.124363 3.854740 6.393162 3.443139 4.958802 4.500447 2.666594 5.208721 3.136033 4.536201 4.442299 7.101421 6.644665 7.411994 3.328839 1.103181 3.410931 5.305148 5.737761 5.285804 5.960702 4.030209 2.340619 3.107962 5.213807 5.308839 4.016791 5.184985 8.131580 6.739457 7.281273 6.212266 7.739020 6.487942 8.410569 7.556806 7.300073 3.417615 1.792288 0.000000 2.185691 4.938353 6.630335 4.156067 5.181707 5.105262 2.868457 6.394263 4.628758 5.308327 4.219354 7.018149 7.200657 7.660589 2.938308 1.117531 2.793513 6.099424 7.032786 6.587289 6.939418 5.556977 3.780352 4.750642 6.144912 5.848883 4.581557 4.699646 8.105738 6.607589 6.961921 6.775094 8.261746 7.279563 8.666564 7.590738 7.754239 2.441442 1.796855 1.794752 0.000000 2.124333 3.856856 6.394919 3.444978 4.959895 4.502550 2.666876 5.209675 4.540206 3.136965 4.441959 7.099149 7.414156 6.650771 3.327897 3.410977 1.103199 5.307775 5.737565 5.963181 5.285468 5.217070 4.022232 5.313410 4.031362 3.105875 2.343444 5.183686 8.130095 7.277235 6.735460 7.560611 8.412310 7.300178 7.744176 6.212804 6.504299 3.415326 3.694173 4.234130 3.808122 0.000000 2.120367 4.608754 7.666138 4.403577 6.144075 5.660689 3.403935 6.116400 4.704457 3.981229 5.458278 8.317272 8.522403 8.149199 4.109317 2.699504 1.106354 6.505128 6.492483 6.796758 6.461693 5.292596 3.839137 5.464246 4.649757 4.360934 2.916658 6.147837 9.395747 8.297650 8.027556 8.475353 9.581631 8.392471 9.249260 7.812230 8.007611 3.887154 2.464399 3.694146 3.129558 1.792253 0.000000 2.185673 4.939373 6.631360 4.156998 5.182326 5.106393 2.868598 6.394729 5.311086 4.628439 4.219091 7.016661 7.658718 7.207507 2.937606 2.793585 1.117510 6.100827 7.032666 6.941659 6.586115 6.147021 4.585164 5.852785 5.557083 4.748160 3.780716 4.698707 8.104759 6.957209 6.607106 7.588578 8.665929 7.748441 8.266479 6.780409 7.294891 2.439402 3.129639 3.808138 2.664246 1.794728 1.796819 0.000000 0.6800637 0.3095148 0.2471092 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= 220 220 220 220 220 MxSgAt= 44 MxSgA2= 44. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F 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= 12246 NPrTT= 60469 LenC2= 11331 LenP2D= 36530. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 3.59D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 220 220 220 220 220 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -679.180502195896 -679.331344248491 -0.150842052595 -679.627979073743 -0.296634825252 -679.627691627296 0.000287446447 -679.634566492320 -0.006874865025 -679.635025142093 -0.000458649773 -679.635042049076 -0.000016906983 -679.635043905140 -0.000001856064 -679.635008525750 0.000035379390 -679.635009322027 -0.000000796277 -679.635009209199 0.000000112828 -679.635009659687 -0.000000450488 -679.635009676267 -0.000000016580 -679.635009676495 -0.000000000228 -679.635009676582 -0.000000000086 -679.635009676591 -0.000000000009 -679.635009677 16 6.770925238619e+02 -4.203109061345e+03 1.533508004490e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399654. IVT= 171854 IEndB= 171854 NGot= 939524096 MDV= 621819643 LenX= 621819643 LenY= 621769026 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.25148799e-02 1.07434663e-01 -2.64968454e-03 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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008458963 0.020378314 -0.000670692 0.028797047 0.029713971 -0.001859127 -0.011461202 -0.004014209 -0.001969002 0.000842688 0.022856218 0.005260840 -0.061266300 0.010153561 0.004412771 0.011325809 -0.001393216 0.000964719 0.007653685 -0.015963639 0.000078224 0.005072487 0.001157005 -0.002701135 -0.002395950 0.019091574 -0.006839216 -0.005406803 0.007638211 0.004723511 0.020835741 -0.029529659 0.000101519 -0.013267473 0.004600948 -0.003011396 -0.001099717 -0.002608239 -0.006040070 0.008280710 -0.001177420 0.005298947 -0.000897990 -0.007604927 -0.000612396 -0.002295060 -0.023837631 0.003928555 -0.003177325 -0.020355737 -0.003302549 0.001391344 0.006625196 0.000007228 0.006297517 0.000808606 0.000122464 -0.005775297 -0.000575584 -0.003489388 -0.005128643 -0.000610799 0.003765463 -0.000843741 0.008727295 -0.000651228 0.000910161 -0.009796347 0.001804512 -0.001572321 -0.004405896 -0.004211218 -0.001629396 0.008131356 -0.000887029 -0.001568584 -0.002861287 0.006054120 0.001370366 -0.009316426 -0.001461217 -0.009695742 0.000762537 0.000173817 -0.005911101 0.003709080 0.000127686 0.003478376 -0.003765475 -0.003248204 0.003509196 -0.003084264 0.003331906 0.001988000 -0.003061005 -0.005268639 -0.006891188 0.000861639 0.000895404 0.004086885 0.004911024 0.001203257 -0.006118281 0.000119403 -0.002227484 0.000964439 -0.003101017 0.005946775 0.003761085 0.005966167 -0.000203241 0.005463957 -0.004495696 0.000037984 0.008221467 0.006470051 -0.000841963 -0.002823480 0.004887614 -0.000134094 0.005700252 -0.013370368 -0.007603684 -0.002885937 0.004698058 0.000544997 0.008374936 0.005639762 0.000295486 0.005326419 -0.012978751 0.008152784 0.061266300 0.009717040 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -679.679593369342 -679.679630020448 -0.000036651106 -679.679629157021 0.000000863427 -679.679455130351 0.000174026670 -679.679455660928 -0.000000530578 -679.679455598081 0.000000062848 -679.679455733895 -0.000000135814 -679.679455735792 -0.000000001897 -679.679455736113 -0.000000000321 -679.679455736183 -0.000000000071 -679.679455736167 0.000000000017 -679.679455736 11 6.758781450420e+02 -4.146013369578e+03 1.505640285804e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399654. IVT= 171854 IEndB= 171854 NGot= 939524096 MDV= 621819643 LenX= 621819643 LenY= 621769026 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 44 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|44 H 1S|2S 1.15933 0.83091 0.81701 0.80788 0.97218 1.16392 0.88918 0.17454 0.35002 0.06351 1.17440 0.81393 0.72400 0.53277 0.85584 0.84332 0.85836 0.00664 0.04308 0.00385 1.17439 0.81393 0.72395 0.52426 0.84975 0.85964 0.85213 0.06402 0.01096 0.00836 1.17445 0.81369 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0.83815 0.21447 0.19735 0.13819 1.17431 0.81428 0.73266 0.70344 0.92705 0.90658 0.83571 0.21465 0.19910 0.13626 0.52104 0.23029 0.51183 0.26850 0.51216 0.27336 0.51215 0.27326 0.51172 0.28643 0.51130 0.22032 0.51139 0.27869 0.51173 0.28654 0.51139 0.27874 0.51125 0.22015 0.51917 0.23405 0.51146 0.27264 0.51173 0.27248 0.51168 0.27234 0.51075 0.26746 0.51105 0.28295 0.51335 0.26945 0.51105 0.28295 0.51073 0.26730 0.51336 0.26992 0.51619 0.25821 0.51314 0.26930 0.51343 0.24494 0.51084 0.29482 0.51342 0.24494 0.51314 0.26931 0.51085 0.29484 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.228476 0.143826 0.118620 0.347864 0.517901 -0.607499 0.254013 -0.759354 -0.745762 -0.745710 -0.469534 -0.748496 -0.700393 -0.700468 -0.362946 -0.644040 -0.644044 0.248672 0.219665 0.214478 0.214589 0.201846 0.268382 0.209916 0.201732 0.209871 0.268596 0.246786 0.215897 0.215794 0.215976 0.221788 0.205993 0.217190 0.205999 0.221970 0.216716 0.225600 0.217560 0.241627 0.194343 0.241647 0.217558 0.194305 0.00000 -9.90616925e-02 -2.90446492e-01 2.20928368e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2518 -0.7382 0.0056 0.7800 -102.0153 -102.6731 -109.0424 -2.9195 0.0334 -0.0653 2.5617 1.9038 -4.4655 -2.9195 0.0334 -0.0653 -18.8786 -35.7561 1.1808 3.0143 -20.0472 0.4213 -1.0743 -10.6455 0.3896 -0.0491 -4200.5711 -1791.1046 -637.1425 -65.2608 -2.0258 2.5202 4.9866 -2.7083 5.9355 -1001.5923 -836.4152 -421.6767 1.5599 -0.9734 -7.7918 0 -679.6794557 3.24E-9 3.212E-5 1.9045303,1.4154442,-3.3199745,-2.1706051,0.0248196,-0.0485395 C01 [X(C16H27N1)] -0.0990617 -0.2904465 0.0022093 @ -0.000046762 0.000017573 -0.000030356 0.000055446 0.000097209 0.000020942 -0.000006356 -0.000015497 0.000016929 -0.000011560 -0.000054344 0.000010080 -0.000029568 0.000023790 -0.000010911 -0.000028154 0.000032735 0.000000568 0.000211780 -0.000039336 0.000000345 -0.000025663 -0.000031380 -0.000001032 0.000011555 -0.000027790 -0.000016584 0.000002170 -0.000026310 0.000006088 0.000004520 -0.000037295 0.000015542 0.000017800 0.000023512 -0.000008455 -0.000022375 -0.000001626 -0.000016049 -0.000015372 0.000011829 0.000020274 -0.000036937 -0.000023523 -0.000005934 -0.000027745 0.000061463 0.000147756 -0.000018076 0.000056417 -0.000119067 0.000008069 -0.000006843 -0.000000306 0.000011790 0.000011834 -0.000000569 -0.000014740 0.000001471 -0.000007856 0.000006874 0.000019495 0.000007249 0.000001077 0.000010182 0.000005500 0.000004558 -0.000004432 0.000000617 -0.000005945 0.000004343 -0.000017462 0.000007193 0.000007237 -0.000014182 -0.000006448 0.000010525 0.000016158 0.000010396 -0.000009058 0.000004908 -0.000015047 -0.000000038 -0.000007098 -0.000020519 0.000009445 0.000001505 -0.000001692 -0.000002680 -0.000008572 0.000004668 0.000002082 0.000007268 0.000001987 -0.000000427 -0.000016170 -0.000010155 0.000004546 -0.000001953 -0.000005781 0.000001232 -0.000004402 -0.000006595 -0.000001056 -0.000000681 0.000003451 -0.000001925 0.000015561 0.000007094 0.000001044 0.000001577 0.000000011 -0.000014308 -0.000001034 0.000006364 -0.000006079 -0.000008404 0.000001799 -0.000003083 -0.000014658 -0.000010829 -0.000054159 -0.000029243 -0.000002756 0.000006356 0.000009036 0.000002625 -0.000004338 0.000002351 -0.000012152 -0.000048791 0.000030728 206.1778999999999 AuxInfo=1/0/N:12,13,14,8,9,10,16,17,11,15,6,5,4,7,3,2,1/E:(1,2,3)(4,5,6)(7,8)/CRV:9.3,10.3,11.3,12.3,13.3,14.3/rA:44NCCC3C3C3C3CCCC3CCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s4s5;s1s4;s2;s2;s2;s5;s3;s3;s3;s7s11;s1;s1;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000137762 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C16H27N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 206.1778999999999 0 1 AuxInfo=1/0/N:12,13,14,8,9,10,16,17,11,15,6,5,4,7,3,2,1/E:(1,2,3)(4,5,6)(7,8)/CRV:9.3,10.3,11.3,12.3,13.3,14.3/rA:44NCCC3C3C3C3CCCC3CCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s4s5;s1s4;s2;s2;s2;s5;s3;s3;s3;s7s11;s1;s1;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9093.inp" -scrdir="/scratch/" chk=000137762-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 000137762 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000209 0.000033 0.017611 0.004787 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.275048e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1284.8154615060 224 516 224 65 65 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.1778999999999 AuxInfo=1/0/N:12,13,14,8,9,10,16,17,11,15,6,5,4,7,3,2,1/E:(1,2,3)(4,5,6)(7,8)/CRV:9.3,10.3,11.3,12.3,13.3,14.3/rA:44NCCC3C3C3C3CCCC3CCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s4s5;s1s4;s2;s2;s2;s5;s3;s3;s3;s7s11;s1;s1;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.067733 0.000000 5.883212 5.135105 0.000000 2.540828 1.553955 3.908014 0.000000 4.334894 3.916071 1.548621 2.511652 0.000000 3.801440 2.577218 2.568593 1.419623 1.419898 0.000000 1.466855 2.629075 4.417358 1.434790 2.869647 2.430647 0.000000 4.599754 1.553848 5.109142 2.583820 4.277023 2.867440 3.944009 0.000000 3.163064 1.558384 6.116470 2.550274 4.861849 3.643462 3.177476 2.509432 0.000000 3.160721 1.558436 6.118009 2.550341 4.862524 3.644688 3.176085 2.509399 2.540704 0.000000 3.791305 4.425231 2.602723 2.872331 1.413672 2.420482 2.474171 5.184324 5.189559 5.189145 0.000000 6.650028 6.462736 1.550786 5.085075 2.573834 3.897496 5.240404 6.602147 7.372498 7.371690 2.914880 0.000000 6.557505 5.410180 1.558863 4.419985 2.537174 3.091935 5.133077 5.122238 6.143411 6.651318 3.653986 2.518564 0.000000 6.559139 5.406399 1.558918 4.418372 2.537760 3.089225 5.134306 5.114574 6.645492 6.143789 3.657742 2.518048 2.541642 0.000000 2.476161 3.911477 3.886637 2.460808 2.443497 2.768458 1.415830 5.035216 4.486745 4.485512 1.409503 4.323874 4.799522 4.802925 0.000000 1.481382 4.061131 6.600941 3.562217 5.093270 4.712401 2.467567 5.549967 3.622107 4.399337 4.387308 7.226256 7.091057 7.521664 3.073171 0.000000 1.481306 4.062266 6.601862 3.563196 5.093819 4.713507 2.467675 5.550457 4.402600 3.621489 4.387035 7.224888 7.521197 7.096060 3.072502 2.460382 0.000000 4.690695 2.737188 2.722535 2.159736 2.157037 1.093146 3.419559 2.392001 3.853837 3.855947 3.403834 4.237586 2.900472 2.894124 3.861577 5.613941 5.615330 0.000000 5.189616 2.177441 6.198009 3.525835 5.379089 3.965425 4.782156 1.105522 2.710182 2.708449 6.243576 7.700924 6.139934 6.131369 5.983115 6.088593 6.088465 3.475675 0.000000 5.057684 2.221876 4.788695 2.878613 4.137720 2.828825 4.252845 1.106174 2.771966 3.500307 5.162808 6.294249 4.486936 4.961697 5.191272 5.809253 6.178571 2.185106 1.782975 0.000000 5.056053 2.221762 4.786754 2.876934 4.135234 2.827018 4.250669 1.106184 3.500324 2.773383 5.159869 6.290323 4.969601 4.477788 5.188507 6.176547 5.808328 2.184332 1.783040 1.796546 0.000000 4.056967 2.196947 7.012199 3.512638 5.835593 4.535396 4.216357 2.692236 1.107002 2.792307 6.252994 8.339431 6.957048 7.410687 5.561292 4.493664 5.154657 4.558620 2.421348 3.031394 3.721103 0.000000 2.447326 2.197365 6.553000 2.820713 5.159124 4.109962 2.920537 3.477984 1.100746 2.759836 5.187735 7.665395 6.724503 7.184361 4.230912 2.704301 3.678409 4.558892 3.696560 3.812540 4.366775 1.791521 0.000000 3.683950 2.210397 5.823750 2.787680 4.689925 3.580215 3.451976 2.799135 1.106176 3.515359 5.086994 7.054531 5.611156 6.525660 4.558522 3.867631 5.074521 3.734698 3.130491 2.606140 3.829585 1.791478 1.797951 0.000000 4.055475 2.197076 7.013370 3.512731 5.836060 4.536284 4.215472 2.692003 2.792738 1.107003 6.252643 8.338538 7.417131 6.955677 5.560400 5.152168 4.493600 4.560219 2.419179 3.720105 3.033353 2.586971 3.119863 3.814045 0.000000 3.679898 2.210446 5.826304 2.787451 4.690794 3.582141 3.449214 2.799418 3.515338 1.106168 5.085766 7.052748 6.533941 5.613867 4.555838 5.070180 3.864555 3.738434 3.128398 3.830616 2.607966 3.813840 3.778740 4.382273 1.791452 0.000000 2.444300 2.197151 6.554668 2.820816 5.159982 4.111173 2.919154 3.477768 2.759226 1.100726 5.187589 7.664918 7.188066 6.727038 4.229843 3.673924 2.704302 4.560747 3.694988 4.366486 3.813624 3.118606 2.520323 3.778379 1.791564 1.798031 0.000000 4.642085 5.519007 2.838423 3.965816 2.186455 3.426584 3.452446 6.245783 6.245143 6.244433 1.093882 2.528729 3.946104 3.951325 2.165931 5.084549 5.083706 4.325108 7.316441 6.174891 6.171640 7.320370 6.192624 6.090743 7.319747 6.088968 6.192212 0.000000 7.718578 7.309680 2.185614 6.016019 3.523768 4.734092 6.290766 7.268726 8.243450 8.243251 4.013424 1.105540 2.737105 2.736021 5.422920 8.302027 8.301113 4.876797 8.345122 6.887646 6.884172 9.165088 8.617101 7.877841 9.164694 7.877215 8.617207 3.610827 0.000000 6.572246 6.687695 2.212529 5.255838 2.856510 4.207036 5.231191 6.965118 7.395005 7.695171 2.863637 1.105689 2.777277 3.502887 4.196966 6.925517 7.234772 4.677900 8.062433 6.581288 6.817181 8.410394 7.600127 6.975857 8.680123 7.514637 7.890493 2.297141 1.784809 0.000000 6.572293 6.684716 2.212613 5.254014 2.856242 4.204971 5.231007 6.960531 7.694421 7.390523 2.866077 1.105720 3.503339 2.777233 4.198647 7.237906 6.923921 4.674676 8.057213 6.817041 6.571776 8.678696 7.890523 7.515541 8.405341 6.969272 7.597208 2.302583 1.784943 1.793587 0.000000 6.443157 5.619180 2.207919 4.566576 2.796633 3.424871 5.088363 5.518054 6.106252 6.959568 3.603698 2.779082 1.105477 3.514242 4.666987 6.748477 7.505471 3.454709 6.522142 4.808621 5.565508 6.975353 6.592569 5.441570 7.746279 6.988483 7.384100 3.811765 3.111605 2.579460 3.808800 0.000000 7.644087 6.416561 2.201979 5.478823 3.504675 4.112765 6.207515 5.982418 7.181912 7.623385 4.576507 2.742162 1.106619 2.776855 5.808604 8.186418 8.563607 3.798400 6.957338 5.314751 5.729993 7.947103 7.804510 6.632864 8.355056 7.434206 8.209606 4.704615 2.494440 3.096035 3.763898 1.793169 0.000000 6.407351 4.785825 2.218157 4.071674 2.795415 2.803238 5.040842 4.267503 5.501875 6.082477 4.080986 3.500173 1.104527 2.808266 5.017201 7.001311 7.451522 2.282743 5.222216 3.539418 4.154384 6.204099 6.219332 4.965149 6.733172 6.021093 6.734543 4.611913 3.753010 3.809642 4.383849 1.785879 1.787872 0.000000 7.645605 6.416066 2.201892 5.479066 3.505059 4.112581 6.208674 5.979928 7.620554 7.184976 4.577874 2.738272 2.779965 1.106624 5.810231 8.563784 8.190344 3.797061 6.954150 5.727613 5.311307 8.352217 8.207874 7.428964 7.949118 6.638148 7.808683 4.706095 2.489585 3.760488 3.091285 3.795503 2.555424 3.149735 0.000000 6.440837 5.606517 2.208183 4.558161 2.794558 3.415511 5.085553 5.499464 6.947263 6.096358 3.608128 2.781822 3.514392 1.105471 4.669589 7.504200 6.749694 3.440253 6.501792 5.548717 4.786296 7.732186 7.375224 6.975356 6.962951 5.432275 6.586896 3.820867 3.115073 3.811137 2.583018 4.378415 3.795016 3.828959 1.793119 0.000000 6.415141 4.786179 2.218705 4.075199 2.799942 2.804734 5.047954 4.261155 6.078256 5.509930 4.089066 3.499977 2.805454 1.104530 5.026084 7.456012 7.014839 2.277449 5.214636 4.143627 3.533875 6.727997 6.733717 6.011824 6.209389 4.978195 6.229923 4.620415 3.750436 4.383869 3.811241 3.828588 3.140042 2.619765 1.787485 1.785768 0.000000 2.658790 4.792537 4.767666 3.449271 3.433075 3.866120 2.167239 6.031801 5.204103 5.202314 2.167674 4.933631 5.712220 5.716825 1.097663 2.935971 2.934351 4.959239 6.927515 6.220934 6.218059 6.266230 4.746909 5.307737 6.264899 5.304062 4.745200 2.479112 6.036532 4.672893 4.675766 5.478770 6.683171 6.023774 6.685218 5.484235 6.033863 0.000000 2.120424 4.607739 7.665338 4.402777 6.143614 5.659759 3.403855 6.115941 3.982255 4.700983 5.458500 8.318460 8.144672 8.522961 4.109821 1.106349 2.699524 6.503918 6.492587 6.462290 6.795111 4.650112 2.917415 4.364409 5.289883 5.459593 3.834239 6.148538 9.396554 8.028992 8.300332 7.811770 9.245500 7.994747 9.582044 8.473668 8.397396 3.888389 0.000000 2.124362 3.854741 6.393162 3.443139 4.958802 4.500448 2.666593 5.208721 3.136033 4.536201 4.442298 7.101421 6.644665 7.411994 3.328839 1.103181 3.410930 5.305148 5.737761 5.285804 5.960702 4.030209 2.340619 3.107962 5.213807 5.308839 4.016791 5.184985 8.131580 6.739457 7.281273 6.212266 7.739020 6.487942 8.410569 7.556805 7.300073 3.417614 1.792288 0.000000 2.185691 4.938353 6.630336 4.156068 5.181707 5.105263 2.868458 6.394263 4.628758 5.308327 4.219354 7.018149 7.200657 7.660589 2.938309 1.117530 2.793513 6.099424 7.032786 6.587289 6.939419 5.556977 3.780352 4.750642 6.144913 5.848883 4.581557 4.699646 8.105739 6.607590 6.961921 6.775094 8.261747 7.279563 8.666564 7.590738 7.754240 2.441442 1.796854 1.794752 0.000000 2.124334 3.856856 6.394919 3.444978 4.959895 4.502550 2.666876 5.209676 4.540206 3.136965 4.441959 7.099149 7.414157 6.650772 3.327898 3.410977 1.103198 5.307776 5.737565 5.963181 5.285468 5.217070 4.022232 5.313410 4.031363 3.105875 2.343444 5.183686 8.130095 7.277236 6.735461 7.560611 8.412310 7.300178 7.744176 6.212804 6.504300 3.415327 3.694173 4.234129 3.808122 0.000000 2.120367 4.608754 7.666138 4.403578 6.144075 5.660690 3.403935 6.116401 4.704457 3.981229 5.458279 8.317272 8.522404 8.149200 4.109317 2.699504 1.106354 6.505129 6.492484 6.796759 6.461693 5.292597 3.839137 5.464246 4.649757 4.360934 2.916659 6.147836 9.395747 8.297650 8.027557 8.475353 9.581631 8.392471 9.249260 7.812230 8.007612 3.887154 2.464398 3.694146 3.129558 1.792253 0.000000 2.185673 4.939373 6.631360 4.156999 5.182326 5.106393 2.868598 6.394729 5.311086 4.628438 4.219092 7.016661 7.658718 7.207507 2.937606 2.793584 1.117509 6.100827 7.032666 6.941659 6.586115 6.147021 4.585164 5.852785 5.557083 4.748159 3.780715 4.698707 8.104758 6.957209 6.607106 7.588578 8.665929 7.748440 8.266479 6.780409 7.294891 2.439403 3.129638 3.808137 2.664246 1.794727 1.796819 0.000000 C16H27N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.1778999999999 AuxInfo=1/0/N:12,13,14,8,9,10,16,17,11,15,6,5,4,7,3,2,1/E:(1,2,3)(4,5,6)(7,8)/CRV:9.3,10.3,11.3,12.3,13.3,14.3/rA:44NCCC3C3C3C3CCCC3CCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s4s5;s1s4;s2;s2;s2;s5;s3;s3;s3;s7s11;s1;s1;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6800636 0.3095148 0.2471092 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= 12246 NPrTT= 60469 LenC2= 11331 LenP2D= 36530. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 3.59D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 220 220 220 220 220 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -679.254917253686 -679.397721022106 -0.142803768419 -679.672010678693 -0.274289656587 -679.667152381941 0.004858296752 -679.679098273964 -0.011945892023 -679.679621874107 -0.000523600143 -679.679631705144 -0.000009831037 -679.679637482139 -0.000005776995 -679.679455100486 0.000182381653 -679.679455456521 -0.000000356034 -679.679455475846 -0.000000019325 -679.679455720098 -0.000000244252 -679.679455733489 -0.000000013391 -679.679455733601 -0.000000000112 -679.679455733701 -0.000000000100 -679.679455733703 -0.000000000003 -679.679455734 16 6.758781467794e+02 -4.146013322219e+03 1.505640258199e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400034. IVT= 172234 IEndB= 172234 NGot= 939524096 MDV= 621819263 LenX= 621819263 LenY= 621768646 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523428 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323240452. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 2.88D+02 9.44D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 7.19D+01 1.90D+00. 132 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 1.38D-01 4.51D-02. 132 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 2.32D-05 6.28D-04. 55 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 2.85D-09 6.37D-06. 3 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 3.13D-13 4.21D-08. 2 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 6.95D-16 3.49D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 588 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 221.464 1.909 185.275 -0.001 0.004 135.778 352.625 1.933 330.375 -0.001 0.030 219.073 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3831.200S 2017-07-11T21:28:12.000+02:00 -13.98829 -9.92279 -9.91508 -9.90853 -9.90821 -9.90820 -9.90280 -9.90124 -9.89284 -9.89154 -9.88703 -9.87891 -9.87815 -9.87814 -9.87399 -9.86529 -9.86521 -0.83661 -0.76950 -0.73672 -0.71644 -0.65686 -0.65221 -0.63295 -0.61146 -0.60985 -0.60441 -0.59837 -0.57504 -0.53850 -0.51800 -0.49778 -0.45768 -0.44750 -0.41674 -0.41215 -0.40059 -0.39510 -0.38463 -0.38162 -0.37982 -0.37626 -0.36722 -0.35961 -0.35569 -0.34283 -0.34119 -0.32995 -0.32908 -0.32268 -0.31904 -0.31620 -0.31390 -0.31031 -0.30279 -0.29987 -0.28933 -0.28291 -0.27461 -0.27365 -0.26587 -0.26118 -0.20968 -0.20182 -0.15842 -0.02894 -0.02357 0.07433 0.07939 0.09205 0.09621 0.10308 0.10672 0.11000 0.11234 0.12060 0.12189 0.12583 0.13330 0.13761 0.14424 0.14463 0.15239 0.15779 0.16296 0.16308 0.16865 0.17018 0.17215 0.17490 0.17904 0.18139 0.18950 0.19145 0.19364 0.20038 0.20409 0.20453 0.20951 0.21697 0.22129 0.23079 0.23670 0.23834 0.24210 0.25123 0.25548 0.27109 0.27830 0.28364 0.28812 0.29056 0.29074 0.29477 0.30244 0.31178 0.31273 0.33304 0.33520 0.33689 0.34748 0.35552 0.35770 0.37117 0.37909 0.38179 0.39323 0.39406 0.39628 0.39750 0.40203 0.40353 0.41777 0.42414 0.42933 0.42978 0.45068 0.46241 0.46261 0.46416 0.47846 0.47973 0.48448 0.49647 0.51494 0.52658 0.55760 0.57829 0.58575 0.59834 0.61502 0.62748 0.63337 0.66197 0.66366 0.66982 0.69571 0.70929 0.76745 0.77307 0.82222 0.83215 0.83989 0.87748 0.90838 0.91460 0.93997 0.94124 0.95411 0.96531 0.98318 0.98845 0.99335 1.00936 1.03264 1.06617 1.07083 1.07370 1.08075 1.10236 1.10782 1.11962 1.13227 1.13690 1.14751 1.14980 1.15803 1.16663 1.17289 1.17948 1.18465 1.18826 1.20563 1.21324 1.22110 1.24917 1.26271 1.27057 1.29816 1.31428 1.35510 1.36379 1.37668 1.42503 1.49597 1.54691 1.58595 22.36409 22.56478 22.57867 22.59011 22.59090 22.62283 22.63199 22.63708 22.65663 22.66832 22.66941 22.71955 22.73293 22.73543 22.77420 22.84277 31.59470 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.228473 0.143829 0.118624 0.347856 0.517895 -0.607496 0.254013 -0.759353 -0.745752 -0.745719 -0.469530 -0.748493 -0.700411 -0.700450 -0.362945 -0.644038 -0.644052 0.248673 0.219665 0.214476 0.214590 0.201843 0.268381 0.209912 0.201736 0.209875 0.268596 0.246786 0.215895 0.215794 0.215973 0.221791 0.205998 0.217193 0.205994 0.221966 0.216713 0.225599 0.217560 0.241625 0.194343 0.241650 0.217559 0.194306 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 N C C C C C C C C C C C C C C C C -0.228473 0.143829 0.118624 0.347856 0.517895 -0.358823 0.254013 -0.110621 -0.065616 -0.065512 -0.222744 -0.100831 -0.055429 -0.055777 -0.137345 0.009491 0.009463 0.00000 9.93627055e-02 -2.90357023e-01 3.66936973e-04 2.21464068e+02 1.90937168e+00 1.85274999e+02 -1.01862306e-03 4.29033732e-03 1.35777585e+02 -13.1284 -8.7750 -0.0006 -0.0003 0.0004 9.4580 27.7699 52.9110 59.9905 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.5815 52.6517 59.8281 91.5065 119.5054 136.5646 155.7486 161.9417 201.1718 215.6781 227.6704 231.3550 239.1085 242.2250 261.1795 264.2288 276.6714 293.0482 311.9453 325.7824 327.2909 335.7298 349.6205 370.1830 373.7676 392.7651 409.1609 449.3830 455.6027 496.5536 522.3275 542.6202 567.4367 638.8044 653.9490 681.1305 772.1976 783.5326 823.3630 840.6966 885.6290 912.1319 919.5674 924.0961 925.6769 929.4900 932.4360 939.8741 945.5712 957.7048 1016.5351 1023.8943 1024.1374 1026.0204 1030.8211 1074.1283 1081.2777 1124.7917 1138.4591 1146.7493 1163.3441 1187.8259 1204.4967 1205.3169 1211.8950 1217.0652 1250.3638 1268.2639 1284.6617 1294.4761 1344.4694 1357.7957 1366.1881 1373.9491 1376.0393 1392.1915 1396.9016 1406.2244 1415.9267 1436.5069 1451.3109 1457.0236 1460.3995 1464.0690 1464.3665 1468.2793 1470.8109 1472.2730 1475.9275 1479.7350 1480.6096 1487.2110 1488.3754 1492.6170 1495.1861 1499.2554 1509.3040 1567.5800 1606.3598 2870.2406 2880.4560 2967.2605 2972.6112 2972.8876 2973.1459 2977.1160 2978.7421 3012.1127 3012.8834 3058.1292 3060.1206 3065.0544 3066.1799 3067.5063 3069.7161 3071.8142 3075.8236 3080.2621 3080.7467 3083.6443 3084.5308 3110.9267 3111.2259 3114.7115 3156.8229 3160.6588 2.7383 2.7653 3.2582 2.7491 2.8261 3.0772 2.8068 2.2740 1.1044 1.1293 1.3824 1.1070 1.2842 1.6322 1.3289 1.7731 2.6589 2.2897 1.1367 2.8497 1.5017 1.4064 2.7807 2.3875 2.4482 2.3395 2.6243 2.9234 3.2923 2.7566 3.0069 3.2132 3.4543 4.4143 3.4831 5.7098 4.2552 3.1824 2.6525 1.5531 2.6565 1.6834 1.6765 1.8125 1.5329 2.1777 2.1600 1.2288 1.2089 1.3740 1.4431 1.3919 1.3872 1.3850 1.5832 2.8583 1.2310 2.3760 1.5362 1.5967 1.6628 3.8846 2.9213 2.9986 2.2311 2.8119 2.6398 2.1809 2.6105 1.9822 7.9683 1.1896 1.2270 1.3549 1.1877 1.4454 1.6947 1.2058 1.1300 1.1588 1.0502 1.0491 1.0510 1.1808 1.0478 1.0540 1.0497 1.1140 1.0550 1.0820 1.0476 1.1427 1.0504 1.0513 1.3739 1.2202 1.0619 6.5943 5.8118 1.0543 1.0550 1.0354 1.0366 1.0350 1.0349 1.0373 1.0360 1.0770 1.0761 1.0999 1.0993 1.0999 1.1001 1.0997 1.0981 1.1003 1.0985 1.0990 1.0993 1.0984 1.0997 1.0972 1.0884 1.0966 1.0910 1.0904 0.0012 0.0045 0.0069 0.0136 0.0238 0.0338 0.0401 0.0351 0.0263 0.0310 0.0422 0.0349 0.0433 0.0564 0.0534 0.0729 0.1199 0.1159 0.0652 0.1782 0.0948 0.0934 0.2003 0.1928 0.2015 0.2126 0.2589 0.3478 0.4026 0.4005 0.4833 0.5574 0.6553 1.0613 0.8776 1.5608 1.4950 1.1511 1.0595 0.6467 1.2276 0.8252 0.8353 0.9119 0.7739 1.1085 1.1065 0.6395 0.6368 0.7425 0.8786 0.8597 0.8572 0.8590 0.9912 1.9430 0.8480 1.7711 1.1731 1.2371 1.3259 3.2293 2.4971 2.5667 1.9306 2.4540 2.4316 2.0668 2.5384 1.9570 8.4863 1.2922 1.3493 1.5070 1.3250 1.6506 1.9484 1.4049 1.3348 1.4089 1.3032 1.3122 1.3207 1.4913 1.3238 1.3387 1.3379 1.4227 1.3540 1.3958 1.3531 1.4891 1.3709 1.3800 1.8096 1.6159 1.4253 9.5472 8.8358 5.1175 5.1574 5.3711 5.3968 5.3895 5.3900 5.4170 5.4160 5.7569 5.7551 6.0608 6.0654 6.0878 6.0934 6.0968 6.0966 6.1172 6.1234 6.1438 6.1472 6.1540 6.1645 6.2561 6.2070 6.2678 6.4056 6.4177 0.0510 0.0502 0.5500 0.2010 0.5603 0.8083 0.4231 0.1418 0.1741 0.3555 0.3503 0.1997 0.0564 0.0977 0.3516 0.5808 0.2577 0.3466 0.1673 2.3061 0.1984 0.6775 4.7491 0.0117 0.3689 0.1523 1.4401 1.0399 0.2755 2.4315 1.1259 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