Gaussian 09 GINC-KIMIK2063 CBGUSER 000283075 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 234.18799999999987 0 1 AuxInfo=1/0/N:13,12,19,17,18,8,6,9,16,14,15,4,7,10,5,11,3,2,1/CRV:3.3,4.3,5.3,9.3,10.3,11.3,14.3,15.3,16.3,19.1/rA:36O1NCCC3CCCCC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s2s5;s4;s4;s5;s1s2s3;s6;s8s12;s9s10;s10;s7s15;s14;s15;s17s18;s4;s6;s6;s7;s8;s8;s9;s9;s12;s12;s13;s13;s2;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21786.inp" -scrdir="/scratch/" chk=000283075.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000283075 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 16 14 12 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 15.9949146 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 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 12 12 12 13 13 14 15 15 16 17 17 18 18 19 11 7 11 32 4 5 6 11 8 9 20 7 10 12 21 22 16 23 13 24 25 14 26 27 14 15 13 28 29 30 31 17 16 18 33 19 34 19 35 36 1.2092 1.4868 1.4192 1.0078 1.5677 1.4922 1.5319 1.5693 1.5352 1.5623 1.1227 1.5277 1.346 1.531 1.1093 1.1074 1.5364 1.1162 1.5318 1.1135 1.1054 1.5065 1.1091 1.1059 1.4506 1.483 1.5331 1.1049 1.1108 1.1064 1.1059 1.3534 1.3614 1.4527 1.0702 1.4667 1.0861 1.3572 1.0868 1.0914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 11 4 4 4 5 5 6 3 3 3 8 8 9 3 3 7 3 3 3 12 12 21 2 2 2 5 5 16 4 4 4 13 13 24 4 4 4 14 14 26 5 5 14 1 1 2 6 6 6 13 13 28 8 8 8 12 12 30 9 9 10 10 10 16 7 7 15 14 14 19 15 15 19 17 17 18 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 11 32 32 5 6 11 6 11 11 8 9 20 9 20 20 7 10 10 12 21 22 21 22 22 5 16 23 16 23 23 13 24 25 24 25 25 14 26 27 26 27 27 14 15 15 2 3 3 13 28 29 28 29 29 12 30 31 30 31 31 10 17 17 16 18 18 15 33 33 19 34 34 19 35 35 18 36 36 113.8966 121.5621 123.4974 107.3032 114.5834 111.3184 113.1478 98.0369 111.2149 111.8877 112.1957 106.7757 112.1354 107.0936 106.304 115.3733 125.3707 109.9274 112.119 108.5917 110.041 109.8298 110.2013 105.8529 98.3864 121.4902 110.1463 101.6753 115.3879 109.3413 113.5783 107.9807 110.1549 108.7569 110.1542 105.8938 110.9956 109.6367 109.2447 109.6929 111.0955 106.0492 124.8681 109.7922 123.2049 121.8325 128.504 109.6606 110.3703 110.1179 109.6621 110.5395 109.7779 106.29 110.09 109.7974 110.4044 110.0505 110.2987 106.1286 112.3016 130.4515 116.9336 108.5646 114.6055 136.5057 109.5661 121.4807 128.8314 120.1628 122.6557 117.16 119.3762 118.2272 122.3965 123.8724 115.6563 120.4489 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 11 11 11 32 32 32 7 7 32 32 5 5 5 6 6 6 11 11 11 4 4 6 6 11 11 4 4 4 5 5 5 11 11 11 4 4 5 5 6 6 3 3 3 9 9 9 20 20 20 3 3 3 8 8 8 20 20 20 3 3 3 10 10 10 3 3 7 7 3 3 3 21 21 21 22 22 22 2 2 5 5 23 23 4 4 4 24 24 24 25 25 25 4 4 26 26 27 27 5 5 15 15 5 5 14 14 6 6 6 28 28 28 29 29 29 9 9 10 10 10 10 18 18 10 10 16 16 14 14 34 34 15 15 35 35 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 7 7 7 7 7 7 11 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 10 10 10 10 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 13 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 5 16 23 5 16 23 1 3 1 3 8 9 20 8 9 20 8 9 20 7 10 7 10 7 10 12 21 22 12 21 22 12 21 22 1 2 1 2 1 2 13 24 25 13 24 25 13 24 25 14 26 27 14 26 27 14 26 27 2 16 23 2 16 23 14 15 14 15 13 28 29 13 28 29 13 28 29 15 33 15 33 15 33 12 30 31 12 30 31 12 30 31 10 17 10 17 10 17 9 17 9 17 16 18 16 18 8 30 31 8 30 31 8 30 31 19 34 19 34 7 33 7 33 19 35 19 35 18 36 18 36 17 36 17 36 -11.5408 -120.8209 109.5039 157.1596 47.8794 -81.7957 179.8152 -0.7565 11.3643 -169.2074 -170.0706 -43.0228 73.0602 -43.5366 83.5111 -160.4059 83.7427 -149.2095 -33.1265 -137.1151 5.9465 95.5068 -121.4316 -21.7397 121.3219 48.501 -73.0365 171.5285 171.9571 50.4196 -65.0154 -78.8312 159.6313 44.1962 -55.4973 125.1234 -167.679 12.9417 73.5916 -105.7877 47.8051 -72.8923 171.9053 -79.2752 160.0275 44.8251 164.4825 43.7851 -71.4173 61.0442 -60.299 -176.1143 -172.041 66.6158 -49.1995 -55.3231 -176.6663 67.5184 21.5418 146.2654 -95.5438 -127.0425 -2.3189 115.8719 17.2895 -146.4744 162.01 -1.754 -56.5727 -178.8886 64.4893 64.2518 -58.0641 -174.6862 -179.5097 58.1744 -58.4477 113.4474 -70.2295 5.9158 -177.7612 -116.5313 59.7918 -56.9453 -178.2542 65.0719 63.3142 -57.9948 -174.6687 178.9541 57.6452 -59.0288 -37.5451 135.713 83.7651 -102.9768 -159.3112 13.9469 0.2441 -174.005 161.9185 -12.3307 5.7564 -179.6844 -158.3312 16.2279 60.355 -178.4874 -61.7248 -177.5773 -56.4196 60.343 -60.638 60.5196 177.2822 -172.238 6.0303 0.7642 179.0326 -7.1896 176.8364 -179.9943 4.0317 -8.6215 171.5114 163.8747 -15.9924 6.505 -175.2119 -171.8564 6.4267 -1.9973 179.7979 177.864 -0.3408 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 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 36 36 36 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= 11026 NPrTT= 56395 LenC2= 10284 LenP2D= 34700. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 4.63D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00488 0.00527 0.00615 0.00698 0.00802 0.01019 0.01101 0.01435 0.01506 0.01708 0.01760 0.01878 0.01974 0.01997 0.02169 0.02215 0.02299 0.02462 0.03006 0.03438 0.03539 0.03857 0.04223 0.04322 0.04463 0.04801 0.04845 0.04937 0.05064 0.05374 0.05721 0.05839 0.06001 0.06284 0.06878 0.07073 0.07899 0.07906 0.08325 0.08416 0.08487 0.08578 0.08916 0.10107 0.10830 0.11333 0.12011 0.12467 0.14149 0.15079 0.15507 0.15733 0.15924 0.15979 0.15992 0.18756 0.19958 0.20415 0.22047 0.22378 0.22888 0.23535 0.24017 0.25057 0.25504 0.26207 0.27479 0.27514 0.27684 0.28229 0.29088 0.29142 0.29539 0.30809 0.31292 0.31453 0.31953 0.32233 0.32504 0.32676 0.32705 0.32880 0.32979 0.33018 0.33043 0.33063 0.33111 0.33163 0.34619 0.34791 0.35215 0.35257 0.35590 0.36674 0.37973 0.39184 0.45806 0.46711 0.50525 0.51463 0.53625 0.92687 RFO step: Lambda=-1.84306207D-07. 1 2 0.00047101 0.00000022 0.00000569 0.00000569 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 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 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 2.38214 2.81575 2.64748 1.93128 2.99135 2.83520 2.96031 2.97417 2.92875 2.98120 2.09778 2.87709 2.59015 2.91607 2.09549 2.09307 2.90449 2.10242 2.92141 2.09230 2.09452 2.87903 2.09630 2.08992 2.72430 2.79203 2.91916 2.09229 2.09164 2.09150 2.09744 2.61757 2.63591 2.74653 2.06531 2.77070 2.07201 2.62776 2.06961 2.07301 2.01756 2.15565 2.10816 1.89811 1.96787 1.95538 1.98123 1.72334 1.92443 1.96673 1.93740 1.85647 1.97873 1.87180 1.84266 2.01115 2.16509 1.89335 1.97955 1.87710 1.90389 1.90495 1.93554 1.85798 1.70541 2.11443 1.92807 1.81022 2.00657 1.89422 1.98773 1.88409 1.90393 1.88566 1.92917 1.86897 1.91621 1.91493 1.90263 1.92632 1.93559 1.86744 2.16285 1.93286 2.16299 2.16845 2.21850 1.89623 1.92325 1.90798 1.91652 1.93132 1.90799 1.87621 1.92061 1.91030 1.93069 1.92559 1.91301 1.86294 1.97967 2.26803 2.03007 1.89138 2.02710 2.36115 1.89218 2.16073 2.21737 2.10245 2.11275 2.06762 2.06185 2.11446 2.10614 2.15780 2.04880 2.07556 -0.22608 -2.16673 1.87437 2.97990 1.03926 -1.20283 -3.10494 0.03553 -0.02585 3.11462 -2.96637 -0.72544 1.27063 -0.75294 1.48799 -2.79912 1.43027 -2.61199 -0.61592 -2.38445 0.02146 1.69299 -2.18428 -0.34346 2.06245 0.84016 -1.26797 3.00680 3.00858 0.90044 -1.10797 -1.35978 2.81527 0.80685 -0.96905 2.17371 -2.96573 0.17703 1.23792 -1.90251 0.84587 -1.24797 3.01008 -1.37330 2.81604 0.79091 2.88296 0.78912 -1.23602 1.08002 -1.03990 -3.07963 -2.96872 1.19455 -0.84518 -0.92467 -3.04459 1.19887 0.35966 2.53740 -1.68055 -2.15550 0.02224 2.08748 0.39423 -2.51898 2.84122 -0.07198 -0.98750 -3.11365 1.11518 1.10485 -1.02130 -3.07566 -3.13684 1.02020 -1.03416 1.92244 -1.38060 0.03755 3.01769 -2.10379 0.87635 -0.99265 -3.11149 1.12375 1.10031 -1.01854 -3.06648 3.14002 1.02117 -1.02677 -0.68881 2.33534 1.42427 -1.83477 -2.79251 0.23164 -0.02052 -3.06173 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0.00003 0.00009 0.00008 -0.00006 -0.00002 0.00015 -0.00046 0.00006 0.00011 0.00014 0.00002 0.00006 -0.00011 -0.00002 0.00004 0.00000 -0.00009 0.00021 0.00012 0.00004 0.00001 -0.00012 0.00003 -0.00002 0.00006 -0.00003 0.00005 -0.00002 -0.00002 -0.00027 0.00022 0.00001 0.00011 -0.00005 -0.00008 0.00002 -0.00001 0.00008 0.00008 -0.00011 -0.00002 0.00004 -0.00006 0.00002 -0.00003 -0.00013 0.00020 0.00011 -0.00031 0.00000 -0.00001 0.00005 -0.00001 -0.00002 -0.00002 -0.00002 0.00006 -0.00001 0.00004 -0.00005 -0.00001 -0.00007 0.00004 0.00007 -0.00006 0.00007 -0.00001 0.00007 -0.00009 0.00032 0.00006 0.00008 -0.00015 -0.00001 -0.00018 0.00023 -0.00004 -0.00013 0.00021 0.00018 0.00021 -0.00014 -0.00173 -0.00170 -0.00205 -0.00054 -0.00071 0.00132 0.00115 0.00027 0.00030 0.00027 0.00045 0.00048 0.00045 0.00038 0.00042 0.00038 -0.00036 0.00003 -0.00059 -0.00019 -0.00084 -0.00044 -0.00035 -0.00042 -0.00044 -0.00021 -0.00028 -0.00030 0.00004 -0.00003 -0.00005 0.00055 0.00072 0.00068 0.00085 0.00050 0.00067 -0.00026 -0.00024 -0.00025 -0.00033 -0.00032 -0.00033 -0.00035 -0.00033 -0.00035 -0.00017 -0.00024 -0.00014 -0.00011 -0.00018 -0.00009 -0.00007 -0.00014 -0.00004 0.00043 0.00046 0.00057 0.00004 0.00007 0.00018 -0.00055 0.00010 -0.00026 0.00040 0.00006 0.00008 0.00008 0.00013 0.00014 0.00014 0.00021 0.00022 0.00022 -0.00056 0.00136 -0.00053 0.00139 -0.00031 0.00161 -0.00008 -0.00015 -0.00016 0.00001 -0.00006 -0.00007 -0.00004 -0.00011 -0.00012 -0.00028 0.00011 -0.00015 0.00024 -0.00022 0.00017 0.00065 0.00032 -0.00007 -0.00040 -0.00076 -0.00069 -0.00014 -0.00006 0.00018 0.00026 0.00024 0.00016 0.00024 0.00022 0.00012 0.00020 0.00018 0.00017 -0.00047 0.00056 -0.00008 0.00078 -0.00117 0.00069 -0.00126 0.00036 -0.00094 0.00046 -0.00085 -0.00026 0.00061 0.00036 0.00124 -0.00023 -0.00111 0.00106 0.00018 2.38200 2.81590 2.64769 1.93135 2.99142 2.83520 2.96035 2.97418 2.92899 2.98125 2.09766 2.87677 2.59002 2.91615 2.09546 2.09309 2.90455 2.10237 2.92145 2.09228 2.09455 2.87912 2.09630 2.08997 2.72434 2.79222 2.91913 2.09232 2.09167 2.09151 2.09750 2.61753 2.63574 2.74676 2.06544 2.77093 2.07208 2.62769 2.06969 2.07304 2.01765 2.15573 2.10810 1.89808 1.96802 1.95492 1.98130 1.72344 1.92457 1.96675 1.93746 1.85636 1.97871 1.87185 1.84267 2.01107 2.16530 1.89347 1.97959 1.87711 1.90377 1.90498 1.93551 1.85805 1.70539 2.11448 1.92805 1.81020 2.00630 1.89444 1.98775 1.88420 1.90388 1.88558 1.92919 1.86895 1.91629 1.91501 1.90253 1.92629 1.93563 1.86738 2.16287 1.93283 2.16286 2.16866 2.21861 1.89592 1.92326 1.90796 1.91657 1.93131 1.90797 1.87619 1.92058 1.91036 1.93068 1.92563 1.91296 1.86293 1.97960 2.26807 2.03014 1.89132 2.02717 2.36114 1.89225 2.16064 2.21769 2.10250 2.11282 2.06747 2.06185 2.11429 2.10637 2.15775 2.04867 2.07577 -0.22590 -2.16652 1.87423 2.97818 1.03756 -1.20488 -3.10548 0.03482 -0.02453 3.11577 -2.96610 -0.72514 1.27090 -0.75249 1.48847 -2.79868 1.43065 -2.61157 -0.61554 -2.38481 0.02150 1.69240 -2.18448 -0.34430 2.06201 0.83981 -1.26839 3.00636 3.00837 0.90017 -1.10827 -1.35975 2.81524 0.80680 -0.96850 2.17443 -2.96505 0.17788 1.23842 -1.90184 0.84562 -1.24821 3.00982 -1.37363 2.81573 0.79057 2.88261 0.78878 -1.23637 1.07985 -1.04013 -3.07977 -2.96883 1.19437 -0.84526 -0.92474 -3.04473 1.19882 0.36008 2.53786 -1.67998 -2.15546 0.02232 2.08766 0.39367 -2.51888 2.84096 -0.07159 -0.98744 -3.11357 1.11526 1.10497 -1.02116 -3.07552 -3.13663 1.02043 -1.03393 1.92189 -1.37924 0.03702 3.01908 -2.10410 0.87796 -0.99272 -3.11164 1.12359 1.10032 -1.01859 -3.06655 3.13998 1.02106 -1.02689 -0.68909 2.33546 1.42412 -1.83452 -2.79273 0.23182 -0.01987 -3.06142 2.86297 -0.17858 0.09731 -3.12085 -2.81524 0.24979 1.04197 -3.13144 -1.08490 -3.12898 -1.01921 1.02732 -1.06589 1.04389 3.09042 -3.01949 0.09152 0.00226 3.11327 -0.07906 -3.05445 -3.12291 0.18489 -0.13906 3.04197 2.89917 -0.20298 0.09902 -3.09110 -3.01277 0.08029 -0.02277 -3.11513 3.07957 -0.01279 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000017 0.002180 0.000471 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.692814e-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 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 12 12 12 13 13 14 15 15 16 17 17 18 18 19 11 7 11 32 4 5 6 11 8 9 20 7 10 12 21 22 16 23 13 24 25 14 26 27 14 15 13 28 29 30 31 17 16 18 33 19 34 19 35 36 1.2606 1.49 1.401 1.022 1.583 1.5003 1.5665 1.5739 1.5498 1.5776 1.1101 1.5225 1.3707 1.5431 1.1089 1.1076 1.537 1.1126 1.5459 1.1072 1.1084 1.5235 1.1093 1.1059 1.4416 1.4775 1.5448 1.1072 1.1068 1.1068 1.1099 1.3852 1.3949 1.4534 1.0929 1.4662 1.0965 1.3905 1.0952 1.097 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 7 11 4 4 4 5 5 6 3 3 3 8 8 9 3 3 7 3 3 3 12 12 21 2 2 2 5 5 16 4 4 4 13 13 24 4 4 4 14 14 26 5 5 14 1 1 2 6 6 6 13 13 28 8 8 8 12 12 30 9 9 10 10 10 16 7 7 15 14 14 19 15 15 19 17 17 18 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 11 32 32 5 6 11 6 11 11 8 9 20 9 20 20 7 10 10 12 21 22 21 22 22 5 16 23 16 23 23 13 24 25 24 25 25 14 26 27 26 27 27 14 15 15 2 3 3 13 28 29 28 29 29 12 30 31 30 31 31 10 17 17 16 18 18 15 33 33 19 34 34 19 35 35 18 36 36 115.5975 123.5096 120.7889 108.7534 112.7506 112.0349 113.5163 98.74 110.2615 112.6855 111.0049 106.3678 113.3731 107.2463 105.5769 115.2307 124.0504 108.4808 113.4197 107.5499 109.085 109.1458 110.8981 106.4546 97.7131 121.148 110.4704 103.7179 114.9682 108.5309 113.8888 107.9506 109.087 108.0406 110.5333 107.0839 109.7909 109.7175 109.0129 110.3698 110.9013 106.9965 123.9219 110.7448 123.9301 124.2432 127.1108 108.646 110.1943 109.319 109.8084 110.6563 109.3195 107.4989 110.0426 109.4522 110.6205 110.3283 109.6075 106.7386 113.4269 129.9485 116.3144 108.3679 116.1442 135.2838 108.4139 123.8007 127.0457 120.4613 121.0515 118.4656 118.1356 121.1499 120.6728 123.6327 117.3876 118.9207 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 11 11 11 32 32 32 7 7 32 32 5 5 5 6 6 6 11 11 11 4 4 6 6 11 11 4 4 4 5 5 5 11 11 11 4 4 5 5 6 6 3 3 3 9 9 9 20 20 20 3 3 3 8 8 8 20 20 20 3 3 3 10 10 10 3 3 7 7 3 3 3 21 21 21 22 22 22 2 2 5 5 23 23 4 4 4 24 24 24 25 25 25 4 4 26 26 27 27 5 5 15 15 5 5 14 14 6 6 6 28 28 28 29 29 29 9 9 10 10 10 10 18 18 10 10 16 16 14 14 34 34 15 15 35 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 7 7 7 7 7 7 11 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 10 10 10 10 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 13 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 5 16 23 5 16 23 1 3 1 3 8 9 20 8 9 20 8 9 20 7 10 7 10 7 10 12 21 22 12 21 22 12 21 22 1 2 1 2 1 2 13 24 25 13 24 25 13 24 25 14 26 27 14 26 27 14 26 27 2 16 23 2 16 23 14 15 14 15 13 28 29 13 28 29 13 28 29 15 33 15 33 15 33 12 30 31 12 30 31 12 30 31 10 17 10 17 10 17 9 17 9 17 16 18 16 18 8 30 31 8 30 31 8 30 31 19 34 19 34 7 33 7 33 19 35 19 35 18 36 18 36 17 36 17 -12.9536 -124.1444 107.3936 170.736 59.5452 -68.9169 -177.9 2.0355 -1.4809 178.4546 -169.9605 -41.5647 72.8016 -43.14 85.2558 -160.378 81.9483 -149.6559 -35.2897 -136.619 1.2298 97.0011 -125.1502 -19.679 118.1698 48.1379 -72.6494 172.2769 172.3789 51.5917 -63.482 -77.9099 161.3029 46.2292 -55.5226 124.5444 -169.924 10.1429 70.9274 -109.0057 48.465 -71.5035 172.4647 -78.6841 161.3473 45.3155 165.1817 45.2131 -70.8187 61.8805 -59.5817 -176.4496 -170.095 68.4428 -48.4251 -52.9799 -174.4421 68.69 20.6068 145.3821 -96.2886 -123.5011 1.2743 119.6036 22.5875 -144.3269 162.79 -4.1243 -56.5797 -178.3988 63.895 63.3031 -58.516 -176.2222 -179.7275 58.4534 -59.2529 110.1479 -79.1024 2.1515 172.9012 -120.5384 50.2113 -56.8745 -178.2755 64.3861 63.0432 -58.3578 -175.6962 179.9097 58.5087 -58.8296 -39.4658 133.8053 81.6044 -105.1244 -159.9991 13.2721 -1.1757 -175.4245 164.0399 -10.2088 5.6194 -178.7716 -161.2936 14.3154 59.6905 -179.4332 -62.1741 -179.2866 -58.4103 58.8488 -61.0777 59.7986 177.0577 -173.0139 5.2706 0.0974 178.3819 -4.5745 -174.9402 -178.9688 10.6655 -7.9882 174.3462 166.0842 -11.5814 5.6883 -177.1423 -172.6399 4.5295 -1.2915 -178.4201 176.3856 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 234.18799999999987 AuxInfo=1/0/N:13,12,19,17,18,8,6,9,16,14,15,4,7,10,5,11,3,2,1/CRV:3.3,4.3,5.3,9.3,10.3,11.3,14.3,15.3,16.3,19.1/rA:36O1NCCC3CCCCC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s2s5;s4;s4;s5;s1s2s3;s6;s8s12;s9s10;s10;s7s15;s14;s15;s17s18;s4;s6;s6;s7;s8;s8;s9;s9;s12;s12;s13;s13;s2;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.299232 0.000000 2.507530 2.444491 0.000000 3.134766 3.607253 1.567709 0.000000 3.495008 2.281927 1.492184 2.464930 0.000000 3.231960 3.410304 1.531920 2.608200 2.524003 0.000000 3.573232 1.486838 2.552303 3.741884 1.527718 3.438003 0.000000 3.381138 4.628816 2.570828 1.535246 3.838438 2.967547 5.035770 0.000000 4.641150 4.631677 2.597858 1.562271 2.806727 3.375005 4.282716 2.570048 0.000000 4.514648 3.295768 2.522610 2.769759 1.345990 3.613637 2.355271 4.283062 2.456057 0.000000 1.209187 1.419190 1.569326 2.590240 2.311751 2.559195 2.436050 3.325635 3.912440 3.405325 0.000000 3.386518 4.425817 2.541043 2.997538 3.874367 1.530987 4.794463 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8.390630 5.897527 3.092062 4.367118 0.000000 7.976873 6.683400 6.249507 5.819762 5.225995 7.420595 5.770241 7.182953 4.824734 3.863143 6.987901 8.513370 8.134849 3.441282 3.437779 4.740423 2.198375 2.147648 1.096990 5.511400 7.125158 7.969316 6.505552 7.790658 7.150765 5.395794 4.959956 9.338167 9.013289 9.098907 7.861513 7.321925 5.226013 2.494619 2.479843 0.000000 0.6946902 0.3502601 0.2654266 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= 221 221 222 222 222 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 11026 NPrTT= 56395 LenC2= 10261 LenP2D= 34557. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 5.02D-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= 221 221 222 222 222 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -786.553598221237 -786.660412855548 -0.106814634310 -786.717380315986 -0.056967460438 -785.356481564892 1.360898751093 -786.737370222795 -1.380888657903 -786.848369487422 -0.110999264627 -786.887438724872 -0.039069237450 -786.890296292896 -0.002857568024 -786.891430292848 -0.001133999952 -786.891748408247 -0.000318115399 -786.891758111279 -0.000009703032 -786.891847146138 -0.000089034859 -786.891845894060 0.000001252078 -786.891847877407 -0.000001983347 -786.891847906929 -0.000000029522 -786.891848007897 -0.000000100968 -786.891848012012 -0.000000004115 -786.891848012050 -0.000000000038 -786.891848012178 -0.000000000127 -786.891848012156 0.000000000022 -786.891848012 20 7.836175959808e+02 -4.736874816409e+03 1.713143893811e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399638. IVT= 171838 IEndB= 171838 NGot= 402653184 MDV= 84948747 LenX= 84948747 LenY= 84898130 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. 7.29716352e-01 2.07818283e-01 4.53854950e-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 8 7 6 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 -0.058509092 -0.004994983 -0.047111263 0.007314684 0.022012585 0.012378394 0.015980976 -0.006747994 -0.005178258 0.000001429 0.000872030 -0.011207208 -0.015017124 -0.013118562 0.011622975 -0.007337066 -0.000797295 0.010375560 0.000820311 0.007460325 -0.000385304 -0.006274098 -0.000376971 -0.011125244 -0.002946359 0.008148570 0.004687959 0.016423203 0.007660333 -0.005562265 0.049342084 -0.006891987 0.035368545 -0.008513308 -0.003216895 0.002160139 -0.006295247 0.003166823 -0.000089038 -0.019478287 -0.017537389 0.007359424 0.001442432 0.028693021 -0.001236835 -0.013361097 -0.020097867 0.001660602 0.021688089 0.005513021 -0.004684242 0.003117417 -0.029841624 0.004544514 -0.000111455 0.026141474 -0.002239717 -0.001557423 0.001789714 0.007010059 -0.000531207 0.000716633 -0.000818990 0.001324676 -0.000647692 -0.000340960 0.001552780 0.002127762 -0.001672862 0.000381214 0.001411236 0.003430096 0.001791217 0.001843518 -0.000689138 -0.001153883 -0.000135934 0.000734817 -0.000124126 -0.000357603 -0.000908847 -0.000056371 0.000250266 0.002042524 0.001276764 0.002031369 0.000075825 -0.000191542 0.000194922 -0.000714766 0.001077386 0.000687228 0.002601393 -0.004754499 -0.010058449 -0.007206131 0.012409348 -0.012064073 0.000360384 -0.001816458 0.006690477 -0.002140320 0.007391722 -0.000154223 -0.001934678 0.004692910 -0.000371764 -0.001167145 0.058509092 0.012568552 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -786.904326350148 -786.904367125788 -0.000040775640 -786.904362862317 0.000004263471 -786.904367768436 -0.000004906120 -786.904367811770 -0.000000043334 -786.904367859101 -0.000000047331 -786.904367866470 -0.000000007370 -786.904367867244 -0.000000000774 -786.904367867284 -0.000000000040 -786.904367867327 -0.000000000042 -786.904367867 10 7.828918927304e+02 -4.713420335831e+03 1.701865836642e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399638. IVT= 171838 IEndB= 171838 NGot= 402653184 MDV= 84948747 LenX= 84948747 LenY= 84898130 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.740189 -14.033591 -10.002281 -9.957723 -9.927648 -9.920919 -9.919158 -9.915720 -9.911008 -9.910001 -9.909479 -9.907915 -9.907006 -9.906187 -9.905384 -9.897436 -9.885672 -9.884304 -9.883901 -0.950574 -0.866885 -0.803011 -0.764157 -0.741805 -0.715419 -0.692779 -0.671984 -0.646703 -0.637245 -0.605950 -0.579026 -0.558187 -0.540112 -0.533342 -0.510853 -0.493352 -0.469204 -0.455783 -0.447706 -0.432104 -0.430063 -0.412655 -0.397846 -0.392289 -0.381916 -0.376994 -0.371492 -0.363188 -0.357462 -0.347592 -0.347205 -0.336403 -0.323740 -0.323109 -0.317801 -0.313819 -0.303035 -0.295494 -0.290792 -0.275146 -0.262287 -0.258690 -0.250667 -0.237622 -0.221250 -0.204161 -0.170297 -0.105626 -0.026607 -0.015605 -0.010956 0.063535 0.081068 0.090926 0.095149 0.097786 0.101064 0.104079 0.111000 0.116042 0.118905 0.126425 0.130179 0.134881 0.143996 0.146266 0.155764 0.159615 0.162349 0.168847 0.170639 0.174850 0.184881 0.192484 0.196867 0.205397 0.210811 0.217488 0.221297 0.229574 0.235356 0.244072 0.248911 0.253308 0.260089 0.265026 0.269730 0.270182 0.289009 0.290278 0.294920 0.302930 0.308665 0.315883 0.324374 0.327587 0.334060 0.339348 0.349872 0.355627 0.363595 0.364931 0.372131 0.380608 0.385447 0.396467 0.398745 0.408288 0.411882 0.422271 0.428303 0.430817 0.432392 0.446132 0.454492 0.460794 0.468316 0.478007 0.480912 0.493888 0.504786 0.510168 0.521851 0.530404 0.541526 0.547204 0.555183 0.558059 0.576427 0.602408 0.608835 0.622226 0.637153 0.654888 0.664953 0.675484 0.681018 0.693778 0.706067 0.733616 0.740198 0.777108 0.782154 0.785425 0.796172 0.822432 0.844078 0.853697 0.864295 0.882197 0.917254 0.921881 0.937002 0.952176 0.959465 0.969968 0.988590 1.005584 1.014054 1.037266 1.041435 1.076588 1.093772 1.111303 1.127499 1.132107 1.136276 1.157079 1.163992 1.191530 1.193902 1.198660 1.225538 1.240653 1.256643 1.267779 1.299098 1.336773 1.389152 1.418131 1.435530 1.454694 1.485374 1.524144 1.759438 22.319574 22.462671 22.518881 22.530181 22.574922 22.590721 22.610124 22.629638 22.659274 22.670214 22.684657 22.697424 22.708957 22.719511 22.732663 22.772070 22.834288 31.481532 41.578547 29.117137 22.045910 15.956916 15.958287 15.956667 15.953759 15.953541 15.956635 15.955414 15.958639 15.955145 15.955885 15.949730 15.950013 15.956521 15.956997 15.958320 15.957260 15.957642 2.472390 1.901366 1.578940 1.371023 1.569853 1.450986 1.471223 1.527973 1.651490 1.519421 1.630901 1.501316 1.475521 1.321915 1.364055 1.551899 1.393368 1.328369 1.414107 1.177814 1.085657 1.156757 1.432266 1.203268 1.156984 1.145320 1.465478 1.118731 1.281223 1.820809 1.553912 1.321286 1.215858 1.344384 1.356906 1.341167 1.299567 1.389593 1.415715 1.313020 1.210694 1.302738 1.423675 1.204838 1.251408 1.990661 2.243263 1.316421 1.442969 2.108899 1.541875 1.553540 1.343156 1.147690 1.243200 1.431498 1.509285 1.272868 1.200084 1.175252 1.171734 1.268251 1.257258 1.369851 1.271028 1.117095 1.307645 1.431668 1.281174 1.330192 1.325056 1.212976 1.373106 1.358468 1.523635 1.427010 1.308295 1.359803 1.302097 1.332051 1.475903 1.417397 1.372067 1.415959 1.272905 1.623270 1.512266 1.318805 1.279401 1.669262 1.598188 1.381763 1.849643 1.590862 1.526662 2.000175 1.725474 1.794538 1.741260 1.902373 1.867937 1.959162 1.794618 1.928960 2.258610 1.843019 1.679369 1.597084 1.708128 2.041214 2.113080 2.249549 2.092030 2.215481 2.264755 2.120898 2.295743 2.132480 2.332040 1.887704 2.375354 2.198093 2.560674 2.145709 1.908192 1.852528 2.170653 2.521846 2.144760 2.161438 2.283390 2.368748 2.246966 2.237517 2.050475 2.032521 2.107716 2.426561 2.012515 2.319382 2.259041 2.519017 2.121162 2.399460 2.423915 2.212652 2.609968 2.409436 2.904916 2.492871 2.726049 2.760279 2.782084 2.913084 2.857094 2.918801 2.865966 2.921714 2.992825 2.877678 3.023022 3.055857 3.009770 2.930584 2.809300 2.675099 2.858235 2.646297 2.657869 2.676056 2.744774 2.868972 2.824887 2.801424 2.922707 3.029322 2.968230 2.812381 3.196570 3.130433 2.947135 2.890197 2.928543 3.602135 3.144187 5.211577 57.412770 57.403272 57.404702 57.415550 57.411711 57.401470 57.408748 57.414817 57.404773 57.398436 57.382469 57.386320 57.387484 57.399961 57.393659 57.388659 57.403214 80.072635 105.841693 7.828918927304D+02 PT2792.700S 2018-03-30T15:52:17.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O N C 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 -0.199118 -0.406993 0.162896 -0.145364 0.130167 -0.498430 -0.278681 -0.477015 -0.684040 -0.144586 0.087172 -0.407720 -0.415786 0.520952 0.411325 -0.465382 -0.535893 -0.423964 -0.198149 0.235619 0.222947 0.220089 0.251301 0.248391 0.195944 0.233883 0.227511 0.200745 0.230250 0.209352 0.200711 0.311820 0.266985 0.246914 0.246435 0.219712 0.00000 -9.92092 -9.91916 -9.91572 -9.91101 -9.91000 -9.90948 -9.90792 -9.90701 -9.90619 -9.90538 -9.89744 -9.88567 -9.88430 -9.88390 -0.95057 -0.86689 -0.80301 -0.76416 -0.74181 -0.71542 -0.69278 -0.67198 -0.64670 -0.63724 -0.60595 -0.57903 -0.55819 -0.54011 -0.53334 -0.51085 -0.49335 -0.46920 -0.45578 -0.44771 -0.43210 -0.43006 -0.41265 -0.39785 -0.39229 -0.38192 -0.37699 -0.37149 -0.36319 -0.35746 -0.34759 -0.34720 -0.33640 -0.32374 -0.32311 -0.31780 -0.31382 -0.30304 -0.29549 -0.29079 -0.27515 -0.26229 -0.25869 -0.25067 -0.23762 -0.22125 -0.20416 -0.17030 -0.10563 -0.02661 -0.01560 -0.01096 0.06353 0.08107 0.09093 0.09515 0.09779 0.10106 0.10408 0.11100 0.11604 0.11891 0.12643 0.13018 0.13488 0.14400 0.14627 0.15576 0.15962 0.16235 0.16885 0.17064 0.17485 0.18488 0.19248 0.19687 0.20540 0.21081 0.21749 0.22130 0.22957 0.23536 0.24407 0.24891 0.25331 0.26009 0.26503 0.26973 0.27018 0.28901 0.29028 0.29492 0.30293 0.30866 0.31588 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13252 0.85916 0.97359 0.85500 1.07409 1.24423 1.05921 0.29997 0.42848 0.31973 1.15924 0.83108 0.82825 0.72153 0.99730 1.01348 1.07467 0.22812 0.22968 0.31109 1.17432 0.81379 0.71810 0.63400 0.87812 0.86293 0.85532 -0.09215 0.03415 -0.01868 1.17437 0.81400 0.71908 0.63830 0.87494 0.83169 0.88727 0.08185 0.03224 0.08185 1.17434 0.81362 0.74280 0.52715 0.92129 0.87232 0.78994 -0.12354 -0.03881 0.20615 1.17431 0.81409 0.72347 0.65999 0.86216 0.92191 0.86647 0.07300 0.21809 0.15909 1.17434 0.81408 0.73197 0.63060 0.84788 0.91213 0.84735 0.05626 0.11804 0.14731 1.17428 0.81418 0.72051 0.66508 0.86022 0.91593 0.88720 0.08297 0.19384 0.15295 1.17426 0.81407 0.71840 0.69917 0.85516 0.89446 0.92075 0.15123 0.20007 0.24278 1.17430 0.81362 0.74840 0.51056 0.92037 0.92838 0.78175 -0.00400 0.03505 0.17542 1.17464 0.81390 0.79346 0.26809 0.80511 0.85105 0.79517 0.08867 0.16677 0.14399 1.17428 0.81422 0.72121 0.64222 0.86991 0.87673 0.91600 0.12727 0.09636 0.16740 1.17430 0.81426 0.72265 0.63101 0.90148 0.87512 0.87884 0.16995 0.12323 0.11703 1.17439 0.81377 0.75849 0.38293 0.91925 0.89941 0.76298 -0.15810 -0.16585 0.13965 1.17442 0.81381 0.76235 0.41249 0.90674 0.91868 0.76387 -0.15905 -0.18092 0.19973 1.17441 0.81406 0.74313 0.59093 0.86811 0.92529 0.78584 0.14230 0.13916 0.25748 1.17437 0.81405 0.74692 0.59869 0.90312 0.92441 0.78515 0.06756 0.23346 0.25704 1.17437 0.81408 0.74999 0.55875 0.91982 0.91602 0.77512 0.13218 0.14074 0.23830 1.17445 0.81414 0.75825 0.51643 0.91612 0.91757 0.75144 0.11518 -0.00585 0.24422 0.51583 0.25228 0.51326 0.27018 0.51500 0.27200 0.50605 0.24024 0.51151 0.24015 0.51454 0.29442 0.51006 0.25683 0.51216 0.26381 0.51469 0.28910 0.51111 0.25467 0.51508 0.27732 0.51511 0.28969 0.48975 0.19550 0.51248 0.23521 0.51554 0.24442 0.51457 0.24065 0.51580 0.26581 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 O N C 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 -0.245978 -0.394431 0.140110 -0.135586 0.114726 -0.472583 -0.279947 -0.467152 -0.670365 -0.083854 0.099145 -0.405596 -0.407855 0.473085 0.387876 -0.440703 -0.504772 -0.419358 -0.201958 0.231889 0.216564 0.212996 0.253713 0.248338 0.191040 0.233115 0.224030 0.196211 0.234217 0.207605 0.195200 0.314755 0.252304 0.240041 0.244785 0.218394 0.00000 8.10826547e-01 1.33210886e-01 5.81060406e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0609 0.3386 1.4769 2.5580 -112.2202 -99.1148 -116.7540 -6.2146 -7.9808 -5.0966 -2.8572 10.2482 -7.3910 -6.2146 -7.9808 -5.0966 73.4593 -37.9025 4.7097 30.7671 15.9488 6.6237 4.8170 -0.1605 -3.3952 6.1339 -3504.7014 -1523.9461 -502.6660 -15.6447 -49.1793 12.9600 3.5971 17.8531 2.3998 -886.9396 -752.5946 -369.7851 -46.2145 -16.6039 -13.8248 0 -786.9043679 7.187E-9 4.055E-5 -2.1242358,7.6192607,-5.4950249,-4.6204138,-5.933505,-3.7891773 C01 [X(C17H17N1O1)] 0.8108265 0.1332109 0.5810604 @ 0.000012291 0.000019607 0.000025432 0.000014122 0.000021967 0.000048034 0.000045285 -0.000082341 0.000057505 0.000050855 -0.000026819 -0.000061851 0.000076846 -0.000031956 -0.000035482 0.000000706 0.000005721 0.000049419 0.000027096 0.000044360 0.000007092 -0.000057397 0.000003310 -0.000012304 -0.000014257 -0.000001078 0.000037538 -0.000090834 -0.000016788 0.000080870 -0.000088993 0.000034647 -0.000148537 -0.000009654 -0.000003898 -0.000000464 -0.000030310 -0.000024351 0.000005869 0.000032620 -0.000013596 -0.000038371 -0.000041530 -0.000078093 -0.000037539 0.000041529 0.000122823 0.000069811 -0.000057050 0.000023716 0.000066613 0.000042842 0.000061984 -0.000099029 0.000051774 -0.000044354 -0.000046394 -0.000018505 0.000008610 0.000043416 0.000003272 -0.000019109 -0.000004527 0.000010988 -0.000025473 -0.000014157 -0.000011662 0.000023925 -0.000027905 -0.000013219 0.000013587 0.000022031 -0.000001975 0.000013756 0.000014398 0.000001694 -0.000000639 0.000010790 -0.000016039 0.000014112 0.000006957 0.000000142 -0.000016852 0.000019024 -0.000002778 -0.000008349 0.000000529 -0.000005224 -0.000005188 0.000024446 0.000005461 -0.000004286 0.000033300 0.000002894 -0.000013471 -0.000058438 0.000018879 -0.000051098 -0.000058511 0.000000528 0.000031584 -0.000014118 0.000020668 -0.000015722 0.000014902 -0.000001064 0.000039752 0.000019652 234.18799999999987 AuxInfo=1/0/N:13,12,19,17,18,8,6,9,16,14,15,4,7,10,5,11,3,2,1/CRV:3.3,4.3,5.3,9.3,10.3,11.3,14.3,15.3,16.3,19.1/rA:36O1NCCC3CCCCC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s2s5;s4;s4;s5;s1s2s3;s6;s8s12;s9s10;s10;s7s15;s14;s15;s17s18;s4;s6;s6;s7;s8;s8;s9;s9;s12;s12;s13;s13;s2;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000283075 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C17H17NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.18799999999987 0 1 AuxInfo=1/0/N:13,12,19,17,18,8,6,9,16,14,15,4,7,10,5,11,3,2,1/CRV:3.3,4.3,5.3,9.3,10.3,11.3,14.3,15.3,16.3,19.1/rA:36O1NCCC3CCCCC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s2s5;s4;s4;s5;s1s2s3;s6;s8s12;s9s10;s10;s7s15;s14;s15;s17s18;s4;s6;s6;s7;s8;s8;s9;s9;s12;s12;s13;s13;s2;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22362.inp" -scrdir="/scratch/" chk=000283075-Freq.chk nprocshared=4 mem=3GB #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 000283075 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 16 14 12 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 15.9949146 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 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000125 0.000043 0.004887 0.001634 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.830039e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1441.7582060339 224 524 224 67 67 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 36 36 36 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 0 234.18799999999987 AuxInfo=1/0/N:13,12,19,17,18,8,6,9,16,14,15,4,7,10,5,11,3,2,1/CRV:3.3,4.3,5.3,9.3,10.3,11.3,14.3,15.3,16.3,19.1/rA:36O1NCCC3CCCCC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s2s5;s4;s4;s5;s1s2s3;s6;s8s12;s9s10;s10;s7s15;s14;s15;s17s18;s4;s6;s6;s7;s8;s8;s9;s9;s12;s12;s13;s13;s2;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.353583 0.000000 2.541687 2.418624 0.000000 3.173115 3.600816 1.582955 0.000000 3.565245 2.268724 1.500321 2.506746 0.000000 3.237522 3.430452 1.566530 2.622538 2.565261 0.000000 3.643540 1.490031 2.552705 3.769675 1.522491 3.484175 0.000000 3.388283 4.632454 2.607691 1.549825 3.892992 2.980193 5.075481 0.000000 4.692351 4.616379 2.604762 1.577585 2.824426 3.389683 4.291332 2.613554 0.000000 4.571561 3.262125 2.536240 2.800495 1.370651 3.687797 2.349392 4.334321 2.479086 0.000000 1.260575 1.400988 1.573860 2.617661 2.333580 2.576564 2.446787 3.356775 3.937956 3.414995 0.000000 3.376476 4.457182 2.599391 3.028626 3.934374 1.543117 4.851850 2.532412 3.992028 4.950142 3.276323 0.000000 3.996582 5.222571 3.026088 2.594695 4.360571 2.532434 5.558080 1.545947 3.337887 5.023521 3.944878 1.544753 0.000000 5.156743 4.395340 3.053192 2.537215 2.482426 4.117584 3.725591 3.928319 1.523517 1.441636 4.180546 5.093420 4.727947 0.000000 5.283239 3.477582 3.704032 4.111827 2.344404 4.897597 2.379581 5.659140 3.873114 1.477477 4.127759 6.234871 6.431024 2.576642 0.000000 4.814452 2.636607 3.713502 4.539195 2.406274 4.831964 1.536988 6.008038 4.720454 2.329683 3.680541 6.206655 6.697796 3.686545 1.394865 0.000000 6.339048 5.451452 4.403215 3.768099 3.688664 5.499909 4.696964 5.068196 2.636252 2.401543 5.392603 6.451883 5.965051 1.385158 2.888769 4.228651 0.000000 6.541511 4.858320 4.943476 5.017472 3.669708 6.152055 3.826337 6.545843 4.443837 2.487510 5.449174 7.430302 7.419235 2.941124 1.453400 2.634240 2.518295 0.000000 6.950608 5.637206 5.175360 4.849286 4.129234 6.354774 4.716548 6.274699 3.942488 2.767672 5.926914 7.482813 7.193532 2.475387 2.439685 3.796718 1.466192 1.390549 0.000000 3.065181 3.462151 2.174500 1.110098 2.813082 3.518259 3.801883 2.157416 2.159084 2.883765 2.628230 3.923005 3.506353 2.659314 3.923053 4.334599 3.655024 4.725730 4.588978 0.000000 4.283881 4.175284 2.175142 2.940029 2.729628 1.108887 3.854499 3.395603 3.163268 3.599377 3.498243 2.175605 2.790788 3.870500 4.883609 5.031668 5.197627 6.014215 6.099933 3.953287 0.000000 3.362337 3.240836 2.194415 3.565225 2.844248 1.107606 3.300526 3.986305 4.358043 4.134069 2.693820 2.197121 3.504428 4.852881 5.116826 4.773400 6.210724 6.473754 6.883188 4.319954 1.775447 0.000000 4.235877 2.148831 3.175632 4.579464 2.232881 3.654680 1.112555 5.781137 5.045423 3.144977 3.105225 5.085193 6.010589 4.530882 3.117277 2.164956 5.510732 4.511128 5.474105 4.776725 3.941733 3.166199 0.000000 2.754456 4.469628 2.919628 2.164614 4.294800 3.380775 5.223497 1.107198 3.525875 4.873130 3.117095 2.770758 2.162410 4.660251 6.055283 6.212391 5.780122 7.014659 6.871276 2.364168 4.065454 4.208626 5.950534 0.000000 4.340516 5.553927 3.553538 2.180341 4.667884 3.988388 5.925835 1.108370 2.739161 4.837445 4.337723 3.502541 2.195551 4.117340 6.154446 6.686243 5.043265 6.840271 6.355566 2.552495 4.227112 5.036974 6.699197 1.781965 0.000000 5.155482 5.056732 2.838711 2.213643 3.075072 3.099385 4.596494 2.934383 1.109312 2.931536 4.363596 3.705400 3.114326 2.174447 4.375330 5.171835 3.258842 4.999215 4.528292 3.085295 2.548381 4.071499 5.144502 3.964416 3.138710 0.000000 5.340085 5.526494 3.554987 2.201969 3.885516 4.301461 5.307871 2.767555 1.105940 3.404696 4.760687 4.619992 3.630955 2.178629 4.677654 5.626174 2.818043 5.009574 4.251027 2.534497 4.086125 5.331159 6.116709 3.688614 2.432255 1.780707 0.000000 4.320107 5.301132 3.545705 4.053376 4.731822 2.176590 5.597015 3.502652 4.820135 5.771267 4.229193 1.107194 2.195183 5.926190 7.052370 6.995236 7.277841 8.256005 8.313119 5.000704 2.492541 2.518296 5.647944 3.775739 4.359891 4.328042 5.434162 0.000000 2.708294 4.244877 2.879111 3.373519 4.296900 2.182640 4.963788 2.773137 4.632669 5.399989 2.990863 1.106848 2.177775 5.659943 6.564366 6.365977 7.010111 7.818662 7.968964 4.029229 3.092863 2.530742 5.230438 2.550587 3.787360 4.556857 5.224984 1.785490 0.000000 4.562858 6.104513 4.047758 3.537795 5.434626 3.498810 6.574874 2.180483 4.294584 6.098303 4.761522 2.190685 1.106775 5.737600 7.495565 7.740113 6.918106 8.464090 8.189696 4.314162 3.794769 4.357691 7.017577 2.478020 2.517918 4.092607 4.396847 2.530917 2.519225 0.000000 4.889715 5.760653 3.392820 2.896697 4.477818 2.789090 5.823245 2.197829 3.085020 4.968542 4.613620 2.183782 1.109920 4.507739 6.434357 6.864959 5.677092 7.313403 6.967612 3.924312 2.587719 3.803635 6.223224 3.092840 2.539431 2.547927 3.332744 2.524228 3.095070 1.778894 0.000000 2.638677 1.021987 3.391755 4.496847 3.262092 4.318106 2.223972 5.425323 5.577975 4.155544 2.114953 5.221313 6.047421 5.307459 4.120795 3.072198 6.271507 5.431349 6.322079 4.223702 5.125712 4.001478 2.672714 5.102589 6.337960 6.064738 6.440972 6.034325 4.842605 6.852167 6.670274 0.000000 5.522789 3.242592 4.719939 5.593790 3.458113 5.780681 2.329325 7.039390 5.802758 3.392436 4.476719 7.158115 7.732257 4.710355 2.230907 1.092915 5.095256 3.094722 4.418582 5.319511 6.011219 5.589781 2.637087 7.169661 7.728862 6.255163 6.684829 7.917592 7.245703 8.760612 7.930532 3.369540 0.000000 7.021546 6.389947 5.130940 4.221515 4.625678 6.149188 5.731241 5.296628 2.939457 3.418485 6.180028 6.924247 6.210156 2.165103 3.979317 5.313653 1.096459 3.477800 2.210074 4.116131 5.794155 6.966337 6.555059 6.065911 5.041193 3.524952 2.704391 7.730085 7.520504 7.066984 5.838551 7.216687 6.172273 0.000000 7.317434 5.471911 5.891919 6.055059 4.563456 7.096907 4.432419 7.587431 5.537640 3.499386 6.240972 8.416772 8.474547 4.035584 2.226785 3.017647 3.506807 1.095190 2.164914 5.699316 6.983652 7.319874 5.009655 7.999058 7.893950 6.083627 6.083540 9.233846 8.759848 9.521354 8.390630 5.897527 3.092062 4.367118 0.000000 7.976873 6.683400 6.249507 5.819762 5.225995 7.420595 5.770242 7.182953 4.824734 3.863143 6.987900 8.513371 8.134849 3.441282 3.437779 4.740423 2.198375 2.147648 1.096990 5.511400 7.125157 7.969315 6.505552 7.790658 7.150765 5.395794 4.959956 9.338167 9.013289 9.098907 7.861513 7.321925 5.226013 2.494618 2.479843 0.000000 C17H17NO 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 0 234.18799999999987 AuxInfo=1/0/N:13,12,19,17,18,8,6,9,16,14,15,4,7,10,5,11,3,2,1/CRV:3.3,4.3,5.3,9.3,10.3,11.3,14.3,15.3,16.3,19.1/rA:36O1NCCC3CCCCC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s2s5;s4;s4;s5;s1s2s3;s6;s8s12;s9s10;s10;s7s15;s14;s15;s17s18;s4;s6;s6;s7;s8;s8;s9;s9;s12;s12;s13;s13;s2;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6946901 0.3502601 0.2654266 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= 11026 NPrTT= 56395 LenC2= 10261 LenP2D= 34557. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 5.02D-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= 221 221 221 221 221 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -786.577727531149 -786.651395662497 -0.073668131348 -786.617975213650 0.033420448847 -786.290143836191 0.327831377459 -786.889506179708 -0.599362343517 -786.893083410601 -0.003577230893 -786.901160308504 -0.008076897903 -786.903998008639 -0.002837700135 -786.904207513034 -0.000209504395 -786.904244885395 -0.000037372361 -786.904246302983 -0.000001417588 -786.904363162823 -0.000116859840 -786.904362689577 0.000000473246 -786.904363729044 -0.000001039467 -786.904363880286 -0.000000151243 -786.904363957890 -0.000000077604 -786.904363961601 -0.000000003712 -786.904363961720 -0.000000000118 -786.904363961949 -0.000000000229 -786.904363961991 -0.000000000042 -786.904363962 20 7.828919076072e+02 -4.713420290590e+03 1.701865812987e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400010. IVT= 172210 IEndB= 172210 NGot= 402653184 MDV= 84948375 LenX= 84948375 LenY= 84897758 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323238397. 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 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.05D-14 1.00D-09 XBig12= 8.56D+02 2.19D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.05D-14 1.00D-09 XBig12= 3.63D+02 2.99D+00. 108 vectors produced by pass 2 Test12= 1.05D-14 1.00D-09 XBig12= 9.49D-01 8.67D-02. 108 vectors produced by pass 3 Test12= 1.05D-14 1.00D-09 XBig12= 4.78D-04 1.79D-03. 70 vectors produced by pass 4 Test12= 1.05D-14 1.00D-09 XBig12= 7.17D-08 2.12D-05. 8 vectors produced by pass 5 Test12= 1.05D-14 1.00D-09 XBig12= 8.22D-12 2.67D-07. 3 vectors produced by pass 6 Test12= 1.05D-14 1.00D-09 XBig12= 2.44D-15 3.67D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 513 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 248.612 4.917 199.624 3.818 5.924 118.975 509.936 5.208 438.126 15.768 10.330 230.767 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3261.500S 2018-03-30T16:06:02.000+02:00 -18.74019 -14.03359 -10.00228 -9.95772 -9.92765 -9.92092 -9.91916 -9.91572 -9.91101 -9.91000 -9.90948 -9.90792 -9.90701 -9.90619 -9.90538 -9.89744 -9.88567 -9.88430 -9.88390 -0.95057 -0.86688 -0.80301 -0.76416 -0.74180 -0.71542 -0.69278 -0.67198 -0.64670 -0.63725 -0.60595 -0.57903 -0.55819 -0.54011 -0.53334 -0.51085 -0.49335 -0.46920 -0.45578 -0.44771 -0.43210 -0.43006 -0.41265 -0.39785 -0.39229 -0.38192 -0.37699 -0.37149 -0.36319 -0.35746 -0.34759 -0.34721 -0.33640 -0.32374 -0.32311 -0.31780 -0.31382 -0.30304 -0.29549 -0.29079 -0.27515 -0.26229 -0.25869 -0.25067 -0.23762 -0.22125 -0.20416 -0.17030 -0.10563 -0.02660 -0.01561 -0.01096 0.06354 0.08107 0.09092 0.09515 0.09779 0.10106 0.10408 0.11100 0.11604 0.11890 0.12643 0.13018 0.13488 0.14400 0.14627 0.15576 0.15961 0.16235 0.16885 0.17064 0.17485 0.18488 0.19248 0.19687 0.20540 0.21081 0.21749 0.22130 0.22957 0.23535 0.24407 0.24891 0.25331 0.26009 0.26503 0.26972 0.27018 0.28901 0.29028 0.29492 0.30293 0.30867 0.31589 0.32438 0.32759 0.33406 0.33935 0.34987 0.35563 0.36360 0.36493 0.37213 0.38061 0.38544 0.39647 0.39874 0.40828 0.41188 0.42227 0.42830 0.43082 0.43240 0.44613 0.45449 0.46079 0.46831 0.47801 0.48091 0.49389 0.50478 0.51016 0.52185 0.53040 0.54152 0.54720 0.55518 0.55806 0.57643 0.60241 0.60884 0.62222 0.63715 0.65489 0.66496 0.67549 0.68102 0.69378 0.70607 0.73362 0.74020 0.77711 0.78215 0.78542 0.79618 0.82243 0.84408 0.85370 0.86430 0.88220 0.91726 0.92188 0.93700 0.95217 0.95946 0.96997 0.98859 1.00558 1.01406 1.03726 1.04144 1.07658 1.09377 1.11130 1.12750 1.13210 1.13628 1.15708 1.16399 1.19153 1.19390 1.19866 1.22554 1.24065 1.25663 1.26778 1.29910 1.33677 1.38915 1.41813 1.43553 1.45469 1.48538 1.52414 1.75944 22.31957 22.46267 22.51888 22.53018 22.57492 22.59072 22.61012 22.62964 22.65927 22.67021 22.68466 22.69742 22.70896 22.71951 22.73266 22.77207 22.83429 31.48154 41.57855 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 O N C 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 -0.245982 -0.394444 0.140133 -0.135528 0.114745 -0.472644 -0.279889 -0.467186 -0.670446 -0.083861 0.099141 -0.405601 -0.407856 0.473072 0.387872 -0.440731 -0.504752 -0.419352 -0.201951 0.231881 0.216574 0.213011 0.253705 0.248345 0.191044 0.233139 0.224042 0.196217 0.234223 0.207609 0.195203 0.314752 0.252310 0.240034 0.244779 0.218388 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O N C C C C C C C C C C C C C C C C C -0.245982 -0.079692 0.140133 0.096353 0.114745 -0.043059 -0.026183 -0.027797 -0.213265 -0.083861 0.099141 0.024840 -0.005044 0.473072 0.387872 -0.188421 -0.264718 -0.174573 0.016437 0.00000 -7.98979592e-01 -1.40449312e-01 5.95600300e-01 2.48611654e+02 4.91663098e+00 1.99623681e+02 3.81788979e+00 5.92425628e+00 1.18975176e+02 -0.0007 -0.0005 -0.0004 6.0054 11.6323 20.0524 70.9712 96.3696 135.8609 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 70.9326 96.3542 135.8441 148.4424 155.3030 219.0142 226.8834 250.2403 267.8241 279.9909 333.7199 358.3922 375.3563 407.8272 437.9823 462.7173 484.0556 512.7339 522.5487 551.9576 562.7709 583.3421 596.2128 608.5980 656.4023 660.7126 693.5079 707.5536 746.7277 766.0692 789.5443 799.7565 814.3296 834.4774 838.5310 855.5589 883.1998 900.9795 914.1433 930.6147 952.3053 974.3694 978.2434 988.1812 1013.4947 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