Gaussian 09 GINC-KIMIK2102 CBGUSER 000158184 EM64L-G09RevD.01 2-Sep-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 220.18459999999993 0 1 AuxInfo=1/0/N:17,18,15,14,13,16,11,10,6,12,7,8,9,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,13.3/rA:38NNCCCCCCC3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s4;s3;s1s5;s6;s8;s4;s5;s2s9;s8;s10;s11s14;s9;s13;s16s17;s3;s4;s5;s6;s6;s7;s7;s8;s10;s2;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22253.inp" -scrdir="/scratch/" chk=000158184.chk nprocshared=8 mem=21GB #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 000158184 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 14 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 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 15 16 16 17 17 18 2 3 7 12 28 4 6 19 5 10 20 7 11 21 8 22 23 24 25 9 13 26 12 16 14 27 15 29 30 31 17 32 33 15 34 35 18 36 18 37 38 1.4403 1.4691 1.4668 1.4677 1.021 1.5442 1.5373 1.1014 1.5544 1.507 1.0997 1.5316 1.5038 1.0992 1.5444 1.0978 1.0984 1.0995 1.096 1.5268 1.5543 1.1009 1.5103 1.3485 1.3396 1.0863 1.3395 1.0864 1.099 1.0983 1.4998 1.0972 1.0976 1.4398 1.0847 1.0846 1.4416 1.0857 1.3384 1.0852 1.0842 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 12 1 1 1 4 4 6 3 3 3 5 5 10 4 4 4 7 7 11 3 3 3 8 8 22 1 1 1 5 5 24 6 6 6 9 9 13 8 8 12 4 4 14 5 5 15 2 2 2 9 9 30 8 8 8 17 17 32 10 10 15 11 11 14 9 9 18 13 13 18 16 16 17 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 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 3 7 7 12 28 28 4 6 19 6 19 19 5 10 20 10 20 20 7 11 21 11 21 21 8 22 23 22 23 23 5 24 25 24 25 25 9 13 26 13 26 26 12 16 16 14 27 27 15 29 29 9 30 31 30 31 31 17 32 33 32 33 33 15 34 34 14 35 35 18 36 36 18 37 37 17 38 38 110.2679 109.7895 104.3017 107.4038 108.4971 107.5653 101.6163 113.2299 110.8082 112.5633 109.1439 109.2587 104.2939 112.5066 109.6542 115.15 107.5807 107.4925 104.4329 115.8026 107.808 112.0959 108.7914 107.6765 113.2142 108.0905 110.4854 108.4872 110.1068 106.1704 102.8061 111.9198 111.494 111.1839 111.193 108.2311 115.8549 108.5914 107.182 112.2662 105.8397 106.5533 120.8227 119.6812 119.4791 122.8386 118.0675 119.0918 122.6504 118.0145 119.3325 114.7339 111.4416 106.5238 109.4702 108.8288 105.349 113.6976 108.5772 110.6688 108.7537 108.1233 106.7802 121.8078 120.497 117.6952 121.7079 120.5441 117.7475 122.3494 121.2383 116.4117 121.1764 118.7069 120.1093 120.8382 118.1758 120.93 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 7 7 2 2 2 7 7 7 2 2 2 3 3 3 1 1 1 28 28 28 1 1 1 6 6 6 19 19 19 1 1 1 4 4 4 19 19 19 3 3 3 10 10 10 20 20 20 3 3 5 5 20 20 4 4 4 11 11 11 21 21 21 4 4 7 7 21 21 3 3 3 22 22 22 23 23 23 6 6 13 13 26 26 6 6 6 9 9 9 26 26 26 8 8 8 16 16 16 8 8 12 12 4 4 27 27 5 5 29 29 8 8 32 32 33 33 10 10 34 34 9 9 36 36 13 13 37 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 2 2 2 2 3 3 3 3 3 3 7 7 7 7 7 7 12 12 12 12 12 12 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 17 17 15 15 15 15 18 18 18 18 18 18 18 18 12 28 12 28 4 6 19 4 6 19 5 24 25 5 24 25 9 30 31 9 30 31 5 10 20 5 10 20 5 10 20 8 22 23 8 22 23 8 22 23 7 11 21 7 11 21 7 11 21 14 27 14 27 14 27 1 24 25 1 24 25 1 24 25 15 29 15 29 15 29 9 13 26 9 13 26 9 13 26 12 16 12 16 12 16 17 32 33 17 32 33 17 32 33 2 30 31 2 30 31 18 36 18 36 15 34 15 34 14 35 14 35 18 37 18 37 18 37 11 35 11 35 17 38 17 38 16 38 16 38 -89.9565 154.0441 155.667 39.6676 -164.5092 74.5254 -48.6424 -46.6958 -167.6612 69.1711 163.7219 44.3205 -77.072 45.5802 -73.8212 164.7864 89.4436 -35.6693 -150.0715 -153.9434 80.9438 -33.4585 28.9882 154.4594 -85.9713 150.4185 -84.1103 35.459 -88.0934 37.3778 156.9471 -74.8073 164.989 49.2166 170.6338 50.4301 -65.3423 49.2111 -70.9926 173.235 -2.31 121.46 -117.9066 -126.0904 -2.3203 118.313 114.1019 -122.1281 -1.4947 -117.8596 62.6633 1.4663 -178.0107 121.3226 -58.1544 -25.3527 94.5592 -144.7684 -151.4791 -31.5671 89.1053 89.5543 -150.5337 -29.8613 1.7365 -178.8611 121.4109 -59.1867 -118.9678 60.4346 71.8006 -160.8088 -46.0598 -168.222 -40.8314 73.9176 -52.4299 74.9607 -170.2903 -30.4525 151.0518 -155.9904 25.5139 88.149 -90.3467 -164.8215 73.9854 -42.9067 -35.4089 -156.602 86.5059 80.0199 -41.1732 -158.0653 -38.5273 87.6118 -157.7317 139.9714 -93.8895 20.767 -0.8116 178.9024 -179.3277 0.3864 0.2237 -179.7916 179.6956 -0.3196 -0.0504 179.6938 -179.4452 0.299 23.3974 -157.5943 144.4919 -36.4999 -99.918 79.0902 -1.0329 179.216 178.982 -0.7691 -14.645 168.0522 165.628 -11.6748 1.8899 179.1181 -177.1046 0.1237 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 228 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 38 38 38 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= 55716 LenC2= 10072 LenP2D= 33257. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 8.04D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00229 0.00361 0.00614 0.00688 0.00942 0.01067 0.01162 0.01295 0.01425 0.01563 0.01611 0.01912 0.02042 0.02087 0.02133 0.02149 0.02324 0.02435 0.02472 0.02832 0.03292 0.03800 0.03843 0.03986 0.04046 0.04225 0.04550 0.04715 0.05042 0.05124 0.05230 0.05392 0.05661 0.05768 0.05892 0.06099 0.06420 0.06759 0.06940 0.08161 0.08333 0.08424 0.08680 0.09420 0.09671 0.09951 0.10217 0.10728 0.11272 0.13377 0.14532 0.15902 0.15949 0.15982 0.15994 0.16000 0.16001 0.16009 0.17049 0.17399 0.18704 0.19576 0.19661 0.20397 0.21394 0.22003 0.22542 0.24288 0.26016 0.26298 0.27032 0.27448 0.27977 0.28907 0.29665 0.30688 0.31424 0.31544 0.31679 0.33219 0.33596 0.33670 0.33704 0.33773 0.33780 0.33871 0.33904 0.33932 0.33972 0.34081 0.34173 0.34381 0.35053 0.35234 0.35251 0.35341 0.35392 0.35437 0.35468 0.35529 0.38079 0.38296 0.40344 0.44001 0.53022 0.54388 0.55676 0.57270 RFO step: Lambda=-6.10920052D-08. 1 2 0.00104940 0.00000065 0.00000200 0.00000195 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 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 2.82989 2.83274 2.81504 2.83619 1.95503 2.95328 2.90670 2.11147 2.98910 2.86406 2.09603 2.94735 2.86725 2.09278 2.93410 2.09675 2.09488 2.11098 2.08923 2.90791 2.93423 2.10774 2.86730 2.59028 2.58086 2.07591 2.57999 2.07623 2.10807 2.09133 2.87064 2.09183 2.10783 2.78187 2.07270 2.07283 2.77909 2.07545 2.58305 2.07319 2.07270 1.90735 1.92778 1.81648 1.90027 1.84075 1.89181 1.77528 1.97024 1.90328 1.99963 1.90660 1.90392 1.82555 1.95244 1.86904 2.01726 1.89696 1.89626 1.81703 2.02005 1.89623 1.95175 1.88007 1.89319 2.01111 1.87844 1.89902 1.87185 1.93169 1.86545 1.79629 1.94160 1.93150 1.92561 1.96664 1.90116 2.02052 1.91965 1.86588 1.93318 1.84371 1.87247 2.11070 2.06842 2.10334 2.14605 2.04028 2.09685 2.14413 2.03833 2.10071 1.98379 1.89673 1.88246 1.92153 1.89644 1.87984 1.96569 1.90204 1.91077 1.92861 1.90144 1.85179 2.11943 2.09637 2.06738 2.11875 2.09701 2.06742 2.12814 2.09148 2.06356 2.08813 2.07890 2.11428 2.10031 2.07429 2.10793 -1.50230 2.75382 2.79257 0.76549 -2.87260 1.25923 -0.85991 -0.81318 -2.96454 1.19951 2.84277 0.78085 -1.33520 0.79748 -1.26444 2.90269 1.59239 -0.55369 -2.58698 -2.69675 1.44035 -0.59295 0.50122 2.69724 -1.51013 2.63244 -1.45472 0.62109 -1.50902 0.68700 2.76281 -1.36316 2.83296 0.81757 2.89878 0.81172 -1.20368 0.75562 -1.33145 2.93634 -0.03440 2.11491 -2.03426 -2.18919 -0.03988 2.09414 1.95734 -2.17654 -0.04252 -2.05513 1.08444 0.03139 -3.11223 2.16842 -0.97519 -0.45000 1.62313 -2.53095 -2.64327 -0.57014 1.55896 1.56130 -2.64877 -0.51966 0.02696 -3.12073 2.10367 -1.04402 -2.10867 1.02682 1.23965 -2.83614 -0.80863 -2.95284 -0.74545 1.28206 -0.92399 1.28340 -2.97227 -0.38744 2.79489 -2.58799 0.59434 1.67316 -1.42770 -3.05230 1.08421 -0.93407 -0.79657 -2.94325 1.32166 1.20752 -0.93915 -2.95743 -0.80164 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0.00111 -0.00108 -0.00108 -0.00102 -0.00103 -0.00103 -0.00104 -0.00067 -0.00073 -0.00062 -0.00070 -0.00077 -0.00066 -0.00079 -0.00086 -0.00074 -0.00052 -0.00042 -0.00049 -0.00039 -0.00048 -0.00038 -0.00047 -0.00011 -0.00027 -0.00033 0.00003 -0.00014 -0.00026 0.00010 -0.00007 0.00022 -0.00001 0.00003 -0.00020 0.00005 -0.00018 0.00060 0.00064 0.00086 0.00080 0.00084 0.00106 0.00076 0.00081 0.00103 0.00032 0.00067 0.00069 0.00057 0.00092 0.00094 -0.00052 -0.00036 -0.00077 -0.00062 0.00031 0.00014 0.00032 0.00015 -0.00022 -0.00004 -0.00032 -0.00014 -0.00078 -0.00161 -0.00098 -0.00181 -0.00112 -0.00195 0.00036 0.00019 0.00053 0.00035 0.00066 0.00107 0.00051 0.00091 0.00001 -0.00040 0.00086 0.00045 2.83005 2.83247 2.81518 2.83621 1.95512 2.95330 2.90670 2.11160 2.98919 2.86401 2.09607 2.94716 2.86724 2.09278 2.93411 2.09677 2.09489 2.11101 2.08924 2.90768 2.93433 2.10777 2.86738 2.59032 2.58085 2.07594 2.57998 2.07625 2.10814 2.09132 2.87056 2.09186 2.10786 2.78191 2.07271 2.07284 2.77914 2.07545 2.58302 2.07321 2.07271 1.90757 1.92749 1.81658 1.90036 1.84021 1.89141 1.77537 1.97026 1.90333 1.99954 1.90660 1.90388 1.82563 1.95238 1.86903 2.01726 1.89696 1.89625 1.81698 2.02005 1.89617 1.95188 1.87999 1.89323 2.01106 1.87856 1.89894 1.87186 1.93163 1.86553 1.79618 1.94160 1.93146 1.92560 1.96678 1.90117 2.02053 1.91961 1.86580 1.93347 1.84360 1.87238 2.11108 2.06840 2.10299 2.14610 2.04019 2.09689 2.14415 2.03827 2.10075 1.98420 1.89691 1.88210 1.92130 1.89618 1.88010 1.96582 1.90178 1.91095 1.92864 1.90148 1.85164 2.11942 2.09636 2.06741 2.11875 2.09700 2.06743 2.12820 2.09152 2.06346 2.08823 2.07874 2.11428 2.10037 2.07422 2.10793 -1.50189 2.75492 2.79289 0.76652 -2.87206 1.25981 -0.85932 -0.81283 -2.96414 1.19992 2.84320 0.78135 -1.33468 0.79774 -1.26411 2.90304 1.59126 -0.55494 -2.58844 -2.69869 1.43830 -0.59520 0.50045 2.69648 -1.51094 2.63171 -1.45545 0.62032 -1.50989 0.68614 2.76190 -1.36344 2.83261 0.81709 2.89843 0.81130 -1.20422 0.75538 -1.33176 2.93591 -0.03347 2.11596 -2.03319 -2.18823 -0.03880 2.09523 1.95830 -2.17545 -0.04142 -2.05621 1.08336 0.03036 -3.11325 2.16739 -0.97623 -0.45066 1.62239 -2.53157 -2.64397 -0.57092 1.55831 1.56051 -2.64962 -0.52040 0.02644 -3.12116 2.10318 -1.04442 -2.10915 1.02644 1.23918 -2.83625 -0.80891 -2.95318 -0.74542 1.28192 -0.92425 1.28350 -2.97234 -0.38721 2.79488 -2.58795 0.59413 1.67322 -1.42788 -3.05170 1.08485 -0.93321 -0.79578 -2.94241 1.32272 1.20829 -0.93835 -2.95641 -0.80132 1.33145 -2.89687 2.29897 -1.85144 0.20342 -0.08162 3.05491 3.10027 -0.04638 -0.00572 3.13530 3.13796 -0.00420 -0.00153 3.13999 -3.13692 0.00461 0.53457 -2.67289 2.66612 -0.54135 -1.58930 1.48643 -0.01041 3.13125 3.13174 -0.00979 -0.24449 2.93606 2.90208 -0.20056 -0.00742 3.09445 -3.08177 0.02010 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000008 0.006075 0.001049 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.307305e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 15 16 16 17 17 18 2 3 7 12 28 4 6 19 5 10 20 7 11 21 8 22 23 24 25 9 13 26 12 16 14 27 15 29 30 31 17 32 33 15 34 35 18 36 18 37 38 1.4975 1.499 1.4897 1.5008 1.0346 1.5628 1.5382 1.1173 1.5818 1.5156 1.1092 1.5597 1.5173 1.1075 1.5527 1.1096 1.1086 1.1171 1.1056 1.5388 1.5527 1.1154 1.5173 1.3707 1.3657 1.0985 1.3653 1.0987 1.1155 1.1067 1.5191 1.1069 1.1154 1.4721 1.0968 1.0969 1.4706 1.0983 1.3669 1.0971 1.0968 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 2 2 3 1 1 12 1 1 1 4 4 6 3 3 3 5 5 10 4 4 4 7 7 11 3 3 3 8 8 22 1 1 1 5 5 24 6 6 6 9 9 13 8 8 12 4 4 14 5 5 15 2 2 2 9 9 30 8 8 8 17 17 32 10 10 15 11 11 14 9 9 18 13 13 18 16 16 17 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 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 3 7 7 12 28 28 4 6 19 6 19 19 5 10 20 10 20 20 7 11 21 11 21 21 8 22 23 22 23 23 5 24 25 24 25 25 9 13 26 13 26 26 12 16 16 14 27 27 15 29 29 9 30 31 30 31 31 17 32 33 32 33 33 15 34 34 14 35 35 18 36 36 18 37 37 17 38 38 109.2831 110.4537 104.0767 108.8772 105.4674 108.3926 101.7162 112.8866 109.05 114.5705 109.2403 109.0867 104.5961 111.8668 107.088 115.5807 108.6879 108.6476 104.1082 115.7404 108.6459 111.827 107.7199 108.4717 115.228 107.6264 108.8061 107.2489 110.6778 106.8822 102.9197 111.2458 110.667 110.3295 112.68 108.9283 115.7675 109.9881 106.907 110.7633 105.6368 107.2844 120.9342 118.5117 120.5125 122.9598 116.8992 120.1408 122.8497 116.7875 120.3619 113.6626 108.6747 107.8568 110.0954 108.6579 107.7071 112.6255 108.9786 109.4791 110.5009 108.9448 106.0998 121.4347 120.1134 118.4519 121.3957 120.15 118.4543 121.9333 119.833 118.2331 119.6408 119.1125 121.1392 120.3389 118.8483 120.7753 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 7 7 2 2 2 7 7 7 2 2 2 3 3 3 1 1 1 28 28 28 1 1 1 6 6 6 19 19 19 1 1 1 4 4 4 19 19 19 3 3 3 10 10 10 20 20 20 3 3 5 5 20 20 4 4 4 11 11 11 21 21 21 4 4 7 7 21 21 3 3 3 22 22 22 23 23 23 6 6 13 13 26 26 6 6 6 9 9 9 26 26 26 8 8 8 16 16 16 8 8 12 12 4 4 27 27 5 5 29 29 8 8 32 32 33 33 10 10 34 34 9 9 36 36 13 13 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 2 2 2 2 3 3 3 3 3 3 7 7 7 7 7 7 12 12 12 12 12 12 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 17 17 15 15 15 15 18 18 18 18 18 18 18 12 28 12 28 4 6 19 4 6 19 5 24 25 5 24 25 9 30 31 9 30 31 5 10 20 5 10 20 5 10 20 8 22 23 8 22 23 8 22 23 7 11 21 7 11 21 7 11 21 14 27 14 27 14 27 1 24 25 1 24 25 1 24 25 15 29 15 29 15 29 9 13 26 9 13 26 9 13 26 12 16 12 16 12 16 17 32 33 17 32 33 17 32 33 2 30 31 2 30 31 18 36 18 36 15 34 15 34 14 35 14 35 18 37 18 37 18 37 11 35 11 35 17 38 17 38 16 38 16 -86.0752 157.7821 160.0022 43.8595 -164.5879 72.1484 -49.2693 -46.5919 -169.8556 68.7267 162.8789 44.7393 -76.5014 45.6923 -72.4473 166.312 91.2375 -31.7238 -148.2233 -154.5125 82.5261 -33.9733 28.7178 154.5406 -86.5242 150.8279 -83.3493 35.5859 -86.4607 39.362 158.2972 -78.1032 162.3169 46.8432 166.088 46.508 -68.9656 43.2937 -76.2862 168.2402 -1.9711 121.1752 -116.5548 -125.4312 -2.2849 119.9852 112.1472 -124.7065 -2.4365 -117.7505 62.1337 1.7983 -178.3174 124.2414 -55.8743 -25.783 92.9983 -145.0128 -151.4481 -32.6669 89.3221 89.4556 -151.7631 -29.7742 1.5447 -178.8049 120.5314 -59.8182 -120.8178 58.8326 71.0266 -162.499 -46.3312 -169.1854 -42.711 73.4567 -52.9409 73.5336 -170.2987 -22.1985 160.1353 -148.2807 34.0531 95.8652 -81.801 -174.8838 62.1209 -53.5181 -45.6403 -168.6356 75.7254 69.1858 -53.8094 -169.4485 -45.9308 76.2479 -166.0181 131.6888 -106.1325 11.6015 -4.6469 175.0544 177.6767 -2.622 -0.3458 179.6313 179.7736 -0.2493 -0.0754 179.9105 -179.7137 0.2722 30.6736 -153.0531 152.8136 -30.9131 -90.9957 85.2776 -0.6173 179.3965 179.4052 -0.5809 -14.0464 168.1628 166.2477 -11.5431 -0.4262 177.3216 -176.6221 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 220.18459999999993 AuxInfo=1/0/N:17,18,15,14,13,16,11,10,6,12,7,8,9,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,13.3/rA:38NNCCCCCCC3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s4;s3;s1s5;s6;s8;s4;s5;s2s9;s8;s10;s11s14;s9;s13;s16s17;s3;s4;s5;s6;s6;s7;s7;s8;s10;s2;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.440254 0.000000 1.469107 2.387160 0.000000 2.335914 3.639477 1.544218 0.000000 2.343714 3.635177 2.446657 1.554424 0.000000 2.510646 3.070852 1.537349 2.563178 3.787297 0.000000 1.466757 2.378266 2.318244 2.439009 1.531585 3.725822 0.000000 3.203351 3.034886 2.573012 3.942380 4.989646 1.544409 4.534211 0.000000 3.183866 2.508044 3.256151 4.708708 5.399109 2.602497 4.575922 1.526811 0.000000 3.669563 4.793558 2.537170 1.506992 2.584249 3.301127 3.617124 4.580894 5.653374 0.000000 3.654767 4.752796 3.591181 2.590905 1.503848 5.000686 2.517954 6.150877 6.661417 2.850012 0.000000 2.343753 1.467747 3.092133 4.419929 4.683675 3.058046 3.610193 2.641065 1.510302 5.625357 5.974643 0.000000 4.666470 4.563169 3.885745 5.028049 6.274907 2.516286 6.005638 1.554305 2.558403 5.431868 7.419594 3.938191 0.000000 4.499611 5.573571 3.575039 2.501027 2.907892 4.562467 4.029246 5.746296 6.759273 1.339631 2.427904 6.607585 6.657618 0.000000 4.491050 5.551522 4.002873 2.916044 2.495872 5.284547 3.578948 6.441060 7.204588 2.429199 1.339494 6.757284 7.562216 1.439834 0.000000 4.492584 3.650319 4.589825 6.040035 6.741379 3.792031 5.860827 2.487687 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AuxInfo=1/0/N:17,18,15,14,13,16,11,10,6,12,7,8,9,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,13.3/rA:38NNCCCCCCC3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s4;s3;s1s5;s6;s8;s4;s5;s2s9;s8;s10;s11s14;s9;s13;s16s17;s3;s4;s5;s6;s6;s7;s7;s8;s10;s2;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.497516 0.000000 1.499019 2.443818 0.000000 2.375049 3.721610 1.562810 0.000000 2.385497 3.732846 2.488020 1.581761 0.000000 2.531094 3.081430 1.538162 2.609104 3.847668 0.000000 1.489653 2.453714 2.356344 2.477346 1.559673 3.765143 0.000000 3.290121 3.095171 2.610085 3.998701 5.078577 1.552661 4.619761 0.000000 3.279449 2.526406 3.298637 4.795223 5.515899 2.618389 4.670209 1.538800 0.000000 3.711332 4.865807 2.550250 1.515597 2.620922 3.336936 3.660548 4.590515 5.686871 0.000000 3.704187 4.851317 3.638134 2.624638 1.517286 5.065123 2.548424 6.224966 6.753396 2.895630 0.000000 2.439147 1.500848 3.144013 4.517287 4.823262 3.040016 3.736090 2.659061 1.517312 5.693227 6.111441 0.000000 4.736532 4.603768 3.929432 5.092735 6.365476 2.543598 6.087186 1.552726 2.544198 5.469183 7.507102 3.905003 0.000000 4.560196 5.662949 3.610263 2.532693 2.955245 4.616484 4.083673 5.765977 6.797003 1.365734 2.474889 6.700267 6.707600 0.000000 4.555435 5.653623 4.054827 2.958089 2.532478 5.355362 3.626556 6.496320 7.273613 2.475759 1.365271 6.882543 7.642403 1.472105 0.000000 4.607530 3.656675 4.639490 6.145764 6.874817 3.847036 5.959126 2.502085 1.370716 6.957728 8.083902 2.508593 2.861473 8.059770 8.574421 0.000000 5.777319 5.286069 5.151389 6.458426 7.626803 3.910015 7.138346 2.556045 2.900311 6.834561 8.743490 4.408232 1.519075 8.004928 8.896700 2.462093 0.000000 5.710995 4.905799 5.412387 6.867099 7.818281 4.377506 7.069966 2.886909 2.484770 7.440603 8.969820 3.879049 2.495957 8.567806 9.279528 1.470633 1.366891 0.000000 2.142167 2.593562 1.117343 2.200381 2.946813 2.176785 2.655389 2.740371 3.487274 2.650343 3.719359 3.504430 4.094022 3.459087 3.924389 4.710679 5.148468 5.383513 0.000000 2.810613 4.220504 2.165948 1.109169 2.203751 2.657262 3.155996 4.193715 4.984358 2.145301 3.368515 4.724183 5.081062 3.256090 3.747465 6.316342 6.528392 7.008603 3.067404 0.000000 2.857254 4.270203 3.199159 2.201938 1.107451 4.337279 2.170359 5.661669 5.999668 3.333622 2.143216 5.181871 6.872236 3.709434 3.234006 7.357724 8.176161 8.357159 3.882712 2.291662 0.000000 3.441746 4.113067 2.151894 2.727628 4.217976 1.109554 4.470479 2.159524 3.526142 2.972610 5.264217 4.132392 2.607609 4.293585 5.293593 4.612437 4.084230 4.847982 2.592140 2.692773 4.726377 0.000000 2.677475 3.357638 2.166613 2.920527 4.024652 1.108561 3.987640 2.203459 2.844616 3.901037 5.405148 3.028943 2.910659 5.214986 5.857274 4.032178 4.264178 4.665756 3.081786 2.572469 4.233539 1.781689 0.000000 2.161699 2.612072 2.718143 3.010495 2.211572 4.191616 1.117080 4.816632 4.888559 3.842376 2.628068 4.079079 6.328923 4.033611 3.500032 6.094823 7.262894 7.151988 2.534422 3.913406 3.062285 4.838590 4.653383 0.000000 2.145663 2.852424 3.338317 3.403248 2.232624 4.615184 1.105570 5.413064 5.212116 4.655828 3.081147 4.026248 6.880559 5.005636 4.341758 6.436398 7.871176 7.671844 3.715167 3.883664 2.383651 5.402747 4.648707 1.808699 0.000000 3.546165 3.210574 2.727374 4.132509 5.157552 2.159184 4.654698 1.115367 2.130067 4.476301 6.092879 3.161418 2.164283 5.488445 6.226444 2.907596 2.851772 3.149224 2.387035 4.581996 5.918293 2.546435 3.089085 4.592336 5.540436 0.000000 4.284739 5.324243 2.909869 2.238368 3.613250 3.190679 4.531696 4.355454 5.655035 1.098525 3.993928 5.934562 4.949523 2.139781 3.475092 6.834513 6.332552 7.110933 2.989908 2.552037 4.248674 2.487544 3.806588 4.716367 5.553557 4.257940 0.000000 2.034505 1.034559 3.279356 4.336529 3.975939 4.060078 2.489521 4.109453 3.360588 5.543977 4.993577 2.074295 5.595330 6.199658 5.954093 4.331294 6.195561 5.676607 3.415867 4.839763 4.406056 5.092169 4.221724 2.606007 2.495372 4.204937 6.129523 0.000000 4.267521 5.293008 4.501563 3.615663 2.238726 5.972239 2.889749 7.069679 7.430524 3.994195 1.098696 6.618543 8.421734 3.476038 2.141844 8.739385 9.606850 9.724721 4.567621 4.286179 2.565978 6.272831 6.250012 2.894000 3.061249 6.935095 5.092368 5.223166 0.000000 2.462661 2.137559 3.274055 4.403274 4.697610 3.052519 3.798342 3.070358 2.170205 5.719643 6.118223 1.115543 4.142705 6.800568 6.973188 3.149856 4.829514 4.440899 3.942671 4.361713 4.825920 4.130757 2.642304 4.417060 3.960995 3.823073 5.967378 2.565660 6.619999 0.000000 3.325566 2.120360 4.183583 5.544275 5.682969 4.128719 4.429170 3.551872 2.145084 6.729614 6.911089 1.106684 4.669089 7.670594 7.749403 2.580540 4.871187 4.049559 4.430043 5.778848 6.011101 5.208385 4.095713 4.670957 4.525857 3.947710 7.005392 2.247770 7.301578 1.794482 0.000000 5.188857 5.243020 4.106488 5.062015 6.474668 2.786910 6.410612 2.180422 3.487442 5.131614 7.479559 4.780841 1.106948 6.326402 7.419588 3.882798 2.170426 3.368757 4.161457 5.074559 7.039964 2.399457 3.323917 6.594451 7.308484 2.439154 4.434897 6.269568 8.466222 5.019706 5.618511 0.000000 4.931190 4.961431 4.243667 5.247382 6.525688 2.727515 6.340917 2.193213 2.920929 5.758703 7.781660 4.088317 1.115417 7.077226 7.999624 3.255655 2.156836 3.017833 4.668006 4.999763 6.862758 2.793638 2.658538 6.760097 7.047215 3.087369 5.235345 5.908288 8.689667 4.030928 4.864127 1.776031 0.000000 5.569680 6.593621 4.499636 3.527211 4.051217 5.343303 5.141312 6.398253 7.548752 2.138076 3.443468 7.598252 7.191678 1.096828 2.215542 8.750415 8.452637 9.117319 4.223865 4.165576 4.777889 4.849655 6.009981 4.993488 6.076479 6.026609 2.467630 7.172438 4.350285 7.748140 8.574070 6.662094 7.613843 0.000000 5.560548 6.575796 5.103782 4.054053 3.527870 6.412979 4.514730 7.496763 8.269763 3.444303 2.138103 7.868455 8.637752 2.215622 1.096894 9.546097 9.856372 10.235159 4.865538 4.822211 4.147510 6.316436 6.947747 4.245031 5.127592 7.144171 4.348595 6.803165 2.471554 8.004038 8.690458 8.368759 9.039911 2.517299 0.000000 5.066226 3.928120 5.372371 6.878470 7.422944 4.743464 6.345672 3.511988 2.140774 7.802558 8.639423 2.711216 3.941518 8.861026 9.244219 1.098282 3.425093 2.212946 5.454576 7.057164 7.852246 5.599239 4.824784 6.471083 6.662991 3.873390 7.773994 4.370526 9.191976 3.347603 2.314029 4.976826 4.230244 9.604875 10.199342 0.000000 6.800962 6.354438 6.060878 7.285168 8.538988 4.779649 8.137319 3.527806 3.996509 7.505599 9.604283 5.505312 2.265572 8.655683 9.650259 3.469694 1.097082 2.150096 6.008247 7.330372 9.103028 4.757974 5.145637 8.233310 8.910153 3.703317 6.883399 7.273792 10.508142 5.904352 5.946750 2.498916 2.774391 8.996126 10.582356 4.341826 0.000000 6.697595 5.769038 6.460966 7.937252 8.848370 5.470042 8.025859 3.964734 3.447993 8.489785 9.975006 4.724119 3.506570 9.584596 10.282978 2.218636 2.146082 1.096828 6.368170 8.100946 9.399210 5.923547 5.750538 8.049841 8.586338 4.113074 8.150827 6.452914 10.701240 5.323310 4.690292 4.283346 3.984349 10.106373 11.214271 2.526859 2.495501 0.000000 0.9937644 0.2390209 0.2029719 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= 216 216 216 216 216 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 55716 LenC2= 10039 LenP2D= 33028. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 8.52D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 214 214 215 216 216 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -729.769466872068 -729.877512697198 -0.108045825130 -730.066478783296 -0.188966086098 -730.064431805404 0.002046977891 -730.069585046326 -0.005153240921 -730.070219636360 -0.000634590035 -730.070240168020 -0.000020531660 -730.070246475986 -0.000006307966 -730.070399126737 -0.000152650751 -730.070399534708 -0.000000407971 -730.070399491148 0.000000043560 -730.070399623696 -0.000000132547 -730.070399632356 -0.000000008660 -730.070399632646 -0.000000000290 -730.070399632665 -0.000000000019 -730.070399632683 -0.000000000018 -730.070399633 16 7.274089160208e+02 -4.328629548350e+03 1.555227965191e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063931. IVT= 166906 IEndB= 166906 NGot= 2818572288 MDV= 2522905178 LenX= 2522905178 LenY= 2522856337 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.44749351e-01 2.87168448e-01 1.73236983e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 7 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 -0.014967110 0.002177430 0.006617857 0.016454695 0.002360345 -0.007703307 0.002913556 -0.016739411 0.017299981 -0.005397778 -0.007379623 -0.000204107 -0.011151052 0.000253292 0.003243505 0.000418555 0.007919026 -0.008385245 -0.006950419 0.007046752 0.008268998 0.004748138 -0.007203891 0.003367670 -0.014763024 0.001066748 0.004647397 0.018202232 -0.000952594 0.008573877 0.003112045 0.016782158 0.005414592 0.016775094 0.005415264 -0.004431182 -0.000208817 0.004283895 -0.004373542 -0.010890148 -0.012362679 -0.008881691 -0.014764452 -0.006456454 -0.009241184 0.008538099 0.008510647 -0.001616738 -0.001608918 -0.021218719 -0.002797225 0.013988141 0.010009492 -0.001167496 0.000759116 -0.000278879 -0.009651813 0.005716682 -0.001017630 0.004676222 -0.000492023 0.004173438 0.004381695 -0.000934165 -0.006918368 -0.002008110 -0.000999708 0.003962187 0.005306951 -0.000791065 -0.001393705 -0.011331855 0.001000260 0.007063790 0.001577326 -0.002914500 0.000146487 -0.008020710 0.006309485 -0.005760500 0.001970905 -0.006213379 0.007623555 -0.002565501 -0.002925253 0.008302989 0.000267313 -0.006719354 -0.000411362 0.010013070 0.006565520 0.003065037 -0.002595215 -0.004063418 -0.005803679 -0.000288300 -0.002461260 -0.001564600 0.010209366 -0.001912587 -0.007859878 -0.002900523 -0.007662230 0.000652585 -0.004045179 0.000301515 0.009573554 -0.001285177 0.004384050 -0.007658757 -0.000446362 0.008603475 0.000592061 -0.001896262 0.021218719 0.007434932 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -730.084494578136 -730.084514954111 -0.000020375974 -730.084514676449 0.000000277662 -730.084515133014 -0.000000456565 -730.084515175240 -0.000000042226 -730.084515179215 -0.000000003975 -730.084515179335 -0.000000000121 -730.084515179377 -0.000000000042 -730.084515179382 -0.000000000004 -730.084515179 9 7.262276612360e+02 -4.293922435325e+03 1.538611094258e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063931. IVT= 166906 IEndB= 166906 NGot= 2818572288 MDV= 2522905178 LenX= 2522905178 LenY= 2522856337 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= 24310 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.011553 -14.006374 -9.918933 -9.918857 -9.918621 -9.910239 -9.906320 -9.902276 -9.900649 -9.899698 -9.899287 -9.898384 -9.897852 -9.894517 -9.893936 -9.892644 -9.890904 -9.888568 -0.887454 -0.785872 -0.762218 -0.739065 -0.707496 -0.683108 -0.677293 -0.658292 -0.639783 -0.598058 -0.585104 -0.544643 -0.533344 -0.530463 -0.506991 -0.498221 -0.456111 -0.450209 -0.443711 -0.425832 -0.420705 -0.415740 -0.406456 -0.392970 -0.382708 -0.376832 -0.370813 -0.367078 -0.360910 -0.349008 -0.337713 -0.335437 -0.333385 -0.310503 -0.307624 -0.303281 -0.294713 -0.282703 -0.279208 -0.272179 -0.270140 -0.262971 -0.259426 -0.228976 -0.182256 -0.174046 -0.145907 -0.058402 -0.051949 0.043055 0.047326 0.057332 0.072846 0.085135 0.096562 0.106330 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1.154725 1.167435 1.206399 1.213517 1.236748 1.241872 1.272331 1.299539 1.312881 1.344883 1.399449 1.437383 1.458929 1.522797 1.584805 1.623583 1.678551 22.369236 22.393880 22.522070 22.526923 22.544837 22.599066 22.625240 22.639005 22.646003 22.672807 22.684884 22.698020 22.718995 22.728432 22.761331 22.772013 31.509457 31.555909 22.048353 22.049129 15.956941 15.956842 15.956672 15.957865 15.957116 15.957933 15.955484 15.955806 15.955598 15.956909 15.956533 15.956460 15.957003 15.956519 15.956058 15.954870 1.769751 1.544519 1.416917 1.583290 1.448264 1.550371 1.516657 1.650632 1.587853 1.533548 1.564379 1.402182 1.435707 1.432714 1.367152 1.414730 0.955911 1.279968 0.999266 1.103508 1.367506 1.232303 1.153884 1.153598 1.188659 1.165126 1.270558 1.382360 1.232183 1.278371 1.210695 1.241420 1.209508 1.462547 1.333183 1.272137 1.330299 1.310750 1.345731 1.310480 1.190111 1.451747 1.113267 1.667946 1.254861 1.237458 1.787737 1.365072 1.357991 1.382778 1.484325 1.317304 1.938905 1.132549 1.266505 1.277791 1.385677 1.311760 1.387638 1.162671 1.293953 1.296796 1.195614 1.242547 1.267092 1.196472 1.355000 1.333859 1.383150 1.298663 1.295286 1.260374 1.331647 1.495546 1.327424 1.218749 1.573242 1.383275 1.358160 1.405093 1.642343 1.382707 1.471406 1.410010 1.453735 1.416997 1.476485 1.661716 1.571756 1.455563 1.509120 1.541845 1.445240 1.543933 1.677524 1.737182 1.823990 1.637316 1.926020 1.557399 1.779891 1.635741 1.781784 1.703738 1.744593 1.713133 1.613729 1.946821 1.811037 1.925630 1.734737 2.180409 1.978056 1.705275 1.764681 2.127001 1.970142 1.990066 1.823603 2.307246 1.962002 2.401101 2.350198 2.075842 2.193445 1.983121 2.174927 2.066172 2.063391 2.226523 2.296423 1.990553 1.999305 2.135154 1.812104 1.986128 2.676786 1.992808 2.353161 2.311783 2.158758 2.196276 2.482166 2.557172 2.374096 2.503086 2.664786 2.795110 2.870088 2.896158 2.962339 2.957237 3.027096 2.887648 3.022408 3.001596 2.997325 3.068410 2.994859 2.794004 2.890821 2.803714 2.787928 2.863012 2.697937 2.633038 2.703979 2.648685 2.662077 2.747732 2.717216 2.879260 2.788761 2.714138 2.747226 2.846662 3.069553 2.994039 2.911272 3.073824 3.210306 3.290586 4.093131 3.369603 57.409661 57.406657 57.399912 57.395441 57.408878 57.411438 57.412009 57.395609 57.406684 57.396589 57.403759 57.393266 57.382085 57.389387 57.386251 57.387931 80.069399 80.070654 7.262276612360D+02 PT2324.200S Sat Sep 2 04:19:52 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 N 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 -0.111957 -0.294949 0.000531 -0.247378 -0.161446 -0.546766 -0.505928 -0.193630 0.539731 -0.274065 -0.260439 -0.600147 -0.504172 -0.251159 -0.241219 -0.514318 -0.240466 -0.217969 0.265049 0.250053 0.248695 0.210056 0.233585 0.221006 0.226290 0.242296 0.228397 0.277131 0.221940 0.223090 0.210048 0.214461 0.230254 0.224298 0.225048 0.231067 0.220527 0.222454 0.00000 -9.91024 -9.90632 -9.90228 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0.40563 0.41081 0.41250 0.41722 0.42500 0.43765 0.44156 0.44284 0.45578 0.46134 0.46629 0.47650 0.49104 0.50942 0.51230 0.52763 0.53005 0.53582 0.54269 0.55344 0.56552 0.58815 0.59343 0.60606 0.61587 0.62093 0.63160 0.64179 0.65051 0.67193 0.70536 0.72483 0.73852 0.76016 0.77131 0.78773 0.83307 0.84017 0.87146 0.87785 0.89970 0.90910 0.91329 0.91988 0.92143 0.93857 0.94796 0.96187 0.98869 0.99963 1.02309 1.03517 1.05650 1.06898 1.07485 1.09703 1.10651 1.11800 1.12765 1.14782 1.15473 1.16743 1.20640 1.21352 1.23675 1.24187 1.27233 1.29954 1.31288 1.34488 1.39945 1.43738 1.45893 1.52280 1.58481 1.62358 1.67855 22.36924 22.39388 22.52207 22.52692 22.54484 22.59907 22.62524 22.63900 22.64600 22.67281 22.68488 22.69802 22.71900 22.72843 22.76133 22.77201 31.50946 31.55591 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 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0.07702 0.18921 0.40846 1.17443 0.81388 0.73665 0.55070 0.87856 0.77344 0.92259 0.00995 -0.03420 0.16204 1.17430 0.81401 0.71993 0.64203 0.85534 0.86231 0.91089 0.07493 0.03120 0.15595 1.17431 0.81405 0.72255 0.60806 0.86856 0.85002 0.90602 0.02547 0.08283 0.10499 1.17428 0.81407 0.72259 0.66654 0.86163 0.91066 0.89495 0.09046 0.21733 0.17460 1.17437 0.81407 0.73562 0.64482 0.78428 0.91223 0.92780 0.06980 0.18448 0.22674 1.17431 0.81403 0.72122 0.60077 0.86395 0.85621 0.90367 0.06536 0.03243 0.14042 1.17446 0.81394 0.76162 0.35135 0.91848 0.87625 0.75189 -0.14386 -0.19060 0.15057 1.17444 0.81408 0.75248 0.51856 0.88795 0.89538 0.79591 0.11998 0.13907 0.15889 1.17444 0.81412 0.75197 0.53331 0.85763 0.92687 0.79363 0.13431 0.10166 0.16240 1.17432 0.81408 0.73047 0.71900 0.82614 0.90976 0.90662 0.10565 0.18243 0.22443 1.17428 0.81419 0.72413 0.65322 0.87094 0.89362 0.90514 0.07967 0.18443 0.19084 1.17442 0.81417 0.75211 0.53253 0.88153 0.90573 0.81481 0.06679 0.10328 0.19986 1.17443 0.81418 0.75292 0.52918 0.88389 0.90012 0.81711 0.15603 -0.00665 0.21281 1.17437 0.81408 0.74490 0.59350 0.91876 0.91323 0.78714 0.09393 0.18697 0.26659 1.17446 0.81413 0.75264 0.52867 0.86747 0.93152 0.77221 0.09055 0.09433 0.21090 1.17442 0.81417 0.75384 0.51647 0.90154 0.90965 0.79167 0.14630 -0.03248 0.23108 0.51093 0.24590 0.51533 0.24569 0.51627 0.24282 0.51367 0.28992 0.51072 0.26732 0.50852 0.27729 0.51762 0.26284 0.50950 0.26104 0.51627 0.26191 0.50847 0.22061 0.51567 0.26800 0.50611 0.27821 0.51412 0.27183 0.51337 0.27804 0.50747 0.27346 0.51612 0.26621 0.51608 0.26561 0.51664 0.26257 0.51562 0.26609 0.51615 0.26825 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 N 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 -0.128923 -0.302560 0.011961 -0.240883 -0.156866 -0.527123 -0.474210 -0.172372 0.535898 -0.256730 -0.250335 -0.592881 -0.490456 -0.245226 -0.234013 -0.493473 -0.236876 -0.206664 0.243170 0.238978 0.240908 0.196413 0.221958 0.214183 0.219536 0.229461 0.221825 0.270922 0.216329 0.215677 0.214056 0.208588 0.219068 0.217667 0.218301 0.220791 0.218291 0.215610 0.00000 -1.74836604e-01 2.47951340e-01 2.22056231e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4444 0.6302 0.5644 0.9556 -106.0721 -95.6239 -112.2802 -2.1597 1.8722 0.5821 -1.4133 9.0348 -7.6215 -2.1597 1.8722 0.5821 0.3959 17.8304 10.2208 4.2876 13.7758 -26.0342 -7.9432 -3.6092 -4.9126 -6.9259 -5554.6211 -1204.2084 -330.5134 -8.7999 18.8942 22.3803 -9.4174 1.1292 -10.3633 -1084.2688 -1036.7267 -293.6643 32.0856 12.5077 9.5045 0 -730.0845152 4.999E-9 2.041E-5 -1.0507864,6.7171605,-5.6663741,-1.6056738,1.3919639,0.4327706 C01 [X(C16H20N2)] -0.1748366 0.2479513 0.2220562 @ -0.000028042 -0.000085561 0.000045699 0.000056342 0.000021755 -0.000052531 0.000021939 0.000031494 0.000027294 -0.000009877 -0.000022670 0.000001901 -0.000007020 0.000018312 -0.000019080 -0.000022305 -0.000011199 -0.000004837 -0.000023734 0.000016935 0.000012935 0.000037820 0.000029988 0.000013139 -0.000056323 -0.000060537 0.000014245 -0.000011686 0.000018263 -0.000013315 -0.000001487 -0.000023332 -0.000000509 0.000000374 0.000043447 0.000014497 0.000032686 0.000007388 -0.000042532 0.000005677 -0.000012034 0.000004174 0.000003862 0.000015680 0.000001411 0.000019297 0.000018807 0.000011595 -0.000024521 0.000013057 -0.000029470 -0.000013596 -0.000007402 -0.000003441 0.000002524 0.000000336 -0.000017248 0.000001499 -0.000007943 0.000005437 0.000011792 0.000002075 0.000002621 0.000007890 -0.000007652 -0.000005068 0.000000704 0.000005231 -0.000001437 -0.000007917 -0.000006482 -0.000001247 0.000002063 0.000001184 0.000006231 -0.000004294 0.000011500 -0.000014886 0.000014502 0.000001363 -0.000010478 -0.000021479 0.000014356 0.000035536 0.000000544 0.000003063 0.000007722 0.000004691 -0.000018862 0.000011968 -0.000001078 -0.000013713 -0.000020323 -0.000010223 0.000006171 -0.000003693 0.000005996 -0.000020356 0.000016400 0.000006017 0.000001545 -0.000007380 -0.000003478 0.000002725 0.000004414 -0.000005807 0.000001960 -0.000017833 0.000008286 0.000002190 0.000013314 0.000008359 0.000008916 0.000014778 220.18459999999993 AuxInfo=1/0/N:17,18,15,14,13,16,11,10,6,12,7,8,9,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,13.3/rA:38NNCCCCCCC3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s4;s3;s1s5;s6;s8;s4;s5;s2s9;s8;s10;s11s14;s9;s13;s16s17;s3;s4;s5;s6;s6;s7;s7;s8;s10;s2;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2160 CBGUSER 000158184 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C16H20N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 220.18459999999993 0 1 AuxInfo=1/0/N:17,18,15,14,13,16,11,10,6,12,7,8,9,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,13.3/rA:38NNCCCCCCC3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s4;s3;s1s5;s6;s8;s4;s5;s2s9;s8;s10;s11s14;s9;s13;s16s17;s3;s4;s5;s6;s6;s7;s7;s8;s10;s2;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9494.inp" -scrdir="/scratch/" chk=000158184-Freq.chk nprocshared=12 mem=21GB #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 000158184 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 14 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 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000111 0.000026 0.024714 0.006509 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.137187e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1298.9991937266 220 512 220 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 38 38 38 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 0 220.18459999999993 AuxInfo=1/0/N:17,18,15,14,13,16,11,10,6,12,7,8,9,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,13.3/rA:38NNCCCCCCC3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s4;s3;s1s5;s6;s8;s4;s5;s2s9;s8;s10;s11s14;s9;s13;s16s17;s3;s4;s5;s6;s6;s7;s7;s8;s10;s2;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.497516 0.000000 1.499019 2.443818 0.000000 2.375049 3.721611 1.562810 0.000000 2.385496 3.732846 2.488019 1.581761 0.000000 2.531093 3.081430 1.538162 2.609104 3.847668 0.000000 1.489654 2.453715 2.356344 2.477346 1.559673 3.765144 0.000000 3.290121 3.095171 2.610085 3.998701 5.078577 1.552660 4.619761 0.000000 3.279449 2.526406 3.298637 4.795223 5.515899 2.618388 4.670210 1.538800 0.000000 3.711332 4.865807 2.550250 1.515598 2.620922 3.336936 3.660549 4.590515 5.686870 0.000000 3.704187 4.851317 3.638134 2.624638 1.517286 5.065123 2.548425 6.224966 6.753396 2.895630 0.000000 2.439147 1.500847 3.144013 4.517286 4.823261 3.040015 3.736090 2.659061 1.517312 5.693226 6.111440 0.000000 4.736532 4.603768 3.929432 5.092735 6.365476 2.543598 6.087186 1.552726 2.544198 5.469182 7.507102 3.905003 0.000000 4.560196 5.662949 3.610262 2.532693 2.955245 4.616484 4.083673 5.765977 6.797002 1.365735 2.474888 6.700266 6.707600 0.000000 4.555435 5.653623 4.054827 2.958089 2.532478 5.355362 3.626556 6.496320 7.273613 2.475760 1.365271 6.882542 7.642403 1.472105 0.000000 4.607530 3.656675 4.639489 6.145763 6.874816 3.847035 5.959126 2.502084 1.370716 6.957728 8.083901 2.508593 2.861473 8.059769 8.574420 0.000000 5.777319 5.286069 5.151389 6.458426 7.626803 3.910015 7.138347 2.556045 2.900311 6.834561 8.743490 4.408232 1.519076 8.004928 8.896700 2.462093 0.000000 5.710995 4.905798 5.412387 6.867098 7.818280 4.377505 7.069966 2.886908 2.484769 7.440602 8.969819 3.879049 2.495957 8.567805 9.279527 1.470632 1.366890 0.000000 2.142167 2.593563 1.117343 2.200382 2.946813 2.176786 2.655389 2.740371 3.487274 2.650343 3.719359 3.504429 4.094023 3.459086 3.924389 4.710679 5.148468 5.383513 0.000000 2.810612 4.220504 2.165947 1.109168 2.203750 2.657262 3.155996 4.193715 4.984358 2.145301 3.368515 4.724182 5.081062 3.256089 3.747465 6.316342 6.528392 7.008602 3.067404 0.000000 2.857254 4.270204 3.199159 2.201939 1.107452 4.337280 2.170359 5.661670 5.999669 3.333623 2.143216 5.181871 6.872236 3.709434 3.234006 7.357724 8.176162 8.357159 3.882713 2.291662 0.000000 3.441745 4.113067 2.151893 2.727628 4.217975 1.109554 4.470479 2.159525 3.526143 2.972609 5.264216 4.132392 2.607610 4.293584 5.293592 4.612437 4.084231 4.847982 2.592140 2.692772 4.726377 0.000000 2.677475 3.357638 2.166613 2.920526 4.024651 1.108561 3.987640 2.203459 2.844617 3.901036 5.405148 3.028943 2.910660 5.214985 5.857274 4.032178 4.264179 4.665756 3.081786 2.572468 4.233539 1.781689 0.000000 2.161699 2.612072 2.718143 3.010495 2.211572 4.191615 1.117080 4.816632 4.888559 3.842376 2.628068 4.079079 6.328923 4.033610 3.500031 6.094823 7.262894 7.151987 2.534422 3.913405 3.062285 4.838589 4.653383 0.000000 2.145663 2.852425 3.338318 3.403249 2.232624 4.615185 1.105570 5.413065 5.212117 4.655828 3.081147 4.026248 6.880560 5.005636 4.341758 6.436398 7.871177 7.671844 3.715168 3.883664 2.383651 5.402747 4.648707 1.808699 0.000000 3.546166 3.210575 2.727374 4.132510 5.157552 2.159184 4.654699 1.115367 2.130066 4.476301 6.092879 3.161417 2.164284 5.488445 6.226444 2.907596 2.851772 3.149223 2.387036 4.581996 5.918294 2.546435 3.089086 4.592335 5.540437 0.000000 4.284739 5.324243 2.909868 2.238368 3.613249 3.190678 4.531696 4.355454 5.655034 1.098525 3.993928 5.934561 4.949523 2.139781 3.475092 6.834512 6.332552 7.110932 2.989907 2.552037 4.248674 2.487544 3.806587 4.716366 5.553557 4.257940 0.000000 2.034505 1.034559 3.279356 4.336529 3.975938 4.060078 2.489520 4.109452 3.360589 5.543976 4.993577 2.074295 5.595331 6.199657 5.954093 4.331295 6.195562 5.676607 3.415867 4.839762 4.406055 5.092169 4.221724 2.606007 2.495372 4.204937 6.129522 0.000000 4.267521 5.293009 4.501563 3.615664 2.238727 5.972240 2.889749 7.069680 7.430525 3.994196 1.098697 6.618543 8.421735 3.476038 2.141844 8.739385 9.606851 9.724721 4.567622 4.286179 2.565978 6.272832 6.250012 2.894000 3.061249 6.935096 5.092368 5.223166 0.000000 2.462661 2.137559 3.274056 4.403274 4.697611 3.052519 3.798343 3.070358 2.170205 5.719643 6.118223 1.115543 4.142705 6.800568 6.973188 3.149855 4.829514 4.440898 3.942672 4.361713 4.825921 4.130758 2.642305 4.417061 3.960996 3.823073 5.967378 2.565660 6.620000 0.000000 3.325567 2.120360 4.183584 5.544275 5.682969 4.128719 4.429170 3.551872 2.145084 6.729615 6.911089 1.106685 4.669089 7.670594 7.749403 2.580540 4.871187 4.049559 4.430044 5.778848 6.011101 5.208385 4.095713 4.670957 4.525858 3.947710 7.005392 2.247771 7.301579 1.794483 0.000000 5.188856 5.243020 4.106487 5.062014 6.474667 2.786910 6.410612 2.180422 3.487442 5.131613 7.479558 4.780840 1.106947 6.326402 7.419587 3.882797 2.170426 3.368757 4.161456 5.074558 7.039964 2.399457 3.323917 6.594451 7.308484 2.439154 4.434896 6.269568 8.466222 5.019705 5.618511 0.000000 4.931189 4.961431 4.243667 5.247381 6.525687 2.727514 6.340917 2.193213 2.920928 5.758702 7.781660 4.088316 1.115417 7.077226 7.999624 3.255654 2.156836 3.017833 4.668006 4.999762 6.862758 2.793638 2.658538 6.760097 7.047216 3.087369 5.235344 5.908287 8.689668 4.030928 4.864127 1.776030 0.000000 5.569680 6.593621 4.499636 3.527211 4.051217 5.343303 5.141313 6.398253 7.548752 2.138076 3.443468 7.598252 7.191678 1.096828 2.215543 8.750414 8.452637 9.117318 4.223865 4.165576 4.777890 4.849654 6.009980 4.993488 6.076479 6.026609 2.467630 7.172437 4.350285 7.748140 8.574070 6.662094 7.613842 0.000000 5.560548 6.575797 5.103782 4.054053 3.527871 6.412980 4.514730 7.496763 8.269763 3.444304 2.138103 7.868454 8.637752 2.215622 1.096894 9.546096 9.856373 10.235158 4.865538 4.822211 4.147511 6.316435 6.947747 4.245031 5.127592 7.144171 4.348595 6.803165 2.471555 8.004038 8.690458 8.368758 9.039911 2.517300 0.000000 5.066227 3.928120 5.372372 6.878470 7.422944 4.743464 6.345673 3.511988 2.140774 7.802558 8.639424 2.711217 3.941519 8.861026 9.244219 1.098282 3.425092 2.212945 5.454576 7.057164 7.852247 5.599239 4.824784 6.471083 6.662992 3.873390 7.773993 4.370527 9.191977 3.347603 2.314029 4.976825 4.230244 9.604875 10.199342 0.000000 6.800962 6.354438 6.060878 7.285169 8.538988 4.779649 8.137320 3.527806 3.996508 7.505599 9.604283 5.505313 2.265572 8.655683 9.650258 3.469695 1.097082 2.150097 6.008247 7.330372 9.103028 4.757974 5.145637 8.233310 8.910154 3.703317 6.883398 7.273793 10.508143 5.904352 5.946750 2.498916 2.774391 8.996126 10.582356 4.341825 0.000000 6.697595 5.769038 6.460966 7.937252 8.848370 5.470041 8.025859 3.964733 3.447993 8.489784 9.975006 4.724119 3.506570 9.584595 10.282978 2.218636 2.146081 1.096828 6.368170 8.100946 9.399211 5.923547 5.750539 8.049841 8.586339 4.113074 8.150826 6.452914 10.701240 5.323309 4.690291 4.283346 3.984349 10.106373 11.214271 2.526858 2.495501 0.000000 C16H20N2 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 0 220.18459999999993 AuxInfo=1/0/N:17,18,15,14,13,16,11,10,6,12,7,8,9,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,13.3/rA:38NNCCCCCCC3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s4;s3;s1s5;s6;s8;s4;s5;s2s9;s8;s10;s11s14;s9;s13;s16s17;s3;s4;s5;s6;s6;s7;s7;s8;s10;s2;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9937645 0.2390209 0.2029719 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= 55716 LenC2= 10039 LenP2D= 33028. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 8.52D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 215 216 216 216 216 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -729.814549676170 -729.910319388159 -0.095769711988 -730.080715324127 -0.170395935968 -730.078854369782 0.001860954345 -730.083866068523 -0.005011698741 -730.084530987368 -0.000664918844 -730.084557132188 -0.000026144821 -730.084562323056 -0.000005190868 -730.084509025283 0.000053297773 -730.084509154842 -0.000000129559 -730.084509350788 -0.000000195945 -730.084509581345 -0.000000230558 -730.084509599029 -0.000000017684 -730.084509599639 -0.000000000610 -730.084509599785 -0.000000000145 -730.084509599804 -0.000000000019 -730.084509600 16 7.262277334756e+02 -4.293922623249e+03 1.538611186447e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301065179. IVT= 168154 IEndB= 168154 NGot= 2818572288 MDV= 2522903930 LenX= 2522903930 LenY= 2522855089 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= 24310 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 2818571684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300908168. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.01D-14 1.00D-09 XBig12= 3.60D+02 8.41D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.01D-14 1.00D-09 XBig12= 9.67D+01 2.21D+00. 114 vectors produced by pass 2 Test12= 1.01D-14 1.00D-09 XBig12= 2.94D-01 5.31D-02. 114 vectors produced by pass 3 Test12= 1.01D-14 1.00D-09 XBig12= 8.42D-05 7.07D-04. 63 vectors produced by pass 4 Test12= 1.01D-14 1.00D-09 XBig12= 8.66D-09 7.52D-06. 3 vectors produced by pass 5 Test12= 1.01D-14 1.00D-09 XBig12= 7.98D-13 5.81D-08. 3 vectors produced by pass 6 Test12= 1.01D-14 1.00D-09 XBig12= 6.09D-16 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 525 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 237.112 -2.098 186.658 4.930 1.825 115.692 365.977 -14.747 369.820 14.136 4.880 216.160 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2572.500S Sat Sep 2 04:23:32 2017 -14.01155 -14.00637 -9.91893 -9.91886 -9.91862 -9.91023 -9.90632 -9.90228 -9.90065 -9.89970 -9.89929 -9.89838 -9.89785 -9.89452 -9.89394 -9.89264 -9.89090 -9.88857 -0.88745 -0.78587 -0.76222 -0.73906 -0.70750 -0.68311 -0.67729 -0.65829 -0.63978 -0.59806 -0.58510 -0.54464 -0.53334 -0.53046 -0.50699 -0.49822 -0.45611 -0.45021 -0.44371 -0.42583 -0.42070 -0.41574 -0.40645 -0.39297 -0.38271 -0.37683 -0.37081 -0.36708 -0.36091 -0.34901 -0.33771 -0.33544 -0.33338 -0.31050 -0.30762 -0.30328 -0.29471 -0.28270 -0.27921 -0.27218 -0.27014 -0.26297 -0.25943 -0.22898 -0.18226 -0.17404 -0.14590 -0.05840 -0.05195 0.04306 0.04733 0.05733 0.07285 0.08514 0.09656 0.10633 0.10859 0.11018 0.12015 0.12548 0.12796 0.13004 0.13217 0.13484 0.13961 0.14476 0.15392 0.15854 0.16351 0.16693 0.17368 0.18023 0.18255 0.18861 0.19499 0.19950 0.20416 0.21175 0.21632 0.22082 0.23493 0.23876 0.25294 0.25641 0.25853 0.27798 0.27890 0.28579 0.29214 0.29919 0.30361 0.31173 0.31852 0.31948 0.32526 0.33695 0.34816 0.35028 0.35206 0.35493 0.36189 0.36723 0.37145 0.38294 0.38941 0.39152 0.39823 0.40563 0.41082 0.41250 0.41723 0.42500 0.43766 0.44157 0.44285 0.45578 0.46134 0.46630 0.47650 0.49104 0.50943 0.51230 0.52763 0.53006 0.53582 0.54271 0.55345 0.56552 0.58815 0.59343 0.60606 0.61588 0.62093 0.63160 0.64178 0.65051 0.67193 0.70536 0.72483 0.73853 0.76016 0.77131 0.78773 0.83307 0.84017 0.87146 0.87786 0.89971 0.90910 0.91329 0.91988 0.92143 0.93857 0.94795 0.96187 0.98869 0.99963 1.02309 1.03516 1.05649 1.06898 1.07484 1.09703 1.10651 1.11800 1.12765 1.14782 1.15473 1.16743 1.20640 1.21352 1.23675 1.24187 1.27233 1.29954 1.31288 1.34489 1.39945 1.43739 1.45893 1.52280 1.58481 1.62359 1.67855 22.36924 22.39388 22.52207 22.52692 22.54484 22.59907 22.62524 22.63901 22.64600 22.67281 22.68488 22.69802 22.71899 22.72843 22.76133 22.77201 31.50946 31.55591 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 N 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 -0.128916 -0.302536 0.011952 -0.240910 -0.156822 -0.527112 -0.474230 -0.172387 0.535902 -0.256713 -0.250330 -0.592897 -0.490451 -0.245227 -0.234016 -0.493451 -0.236885 -0.206662 0.243171 0.238979 0.240888 0.196411 0.221961 0.214184 0.219536 0.229462 0.221819 0.270916 0.216326 0.215677 0.214052 0.208592 0.219071 0.217664 0.218301 0.220782 0.218290 0.215607 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 N N C C C C C C C C C C C C C C C C -0.128916 -0.031620 0.255124 -0.001931 0.084066 -0.108739 -0.040510 0.057075 0.535902 -0.034894 -0.034004 -0.163168 -0.062789 -0.027563 -0.015715 -0.272669 -0.018595 0.008945 0.00000 -1.77416072e-01 2.50189461e-01 2.17428982e-01 2.37111866e+02 -2.09754810e+00 1.86658428e+02 4.92989465e+00 1.82475864e+00 1.15692037e+02 -13.9182 0.0003 0.0003 0.0005 2.6569 11.0151 25.2198 48.1494 90.1138 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.9041 48.1426 90.1000 112.9212 132.1866 185.3312 192.9240 255.1650 258.3278 272.6728 283.6883 329.1720 374.1234 420.3072 441.7508 453.9923 470.6152 502.7251 510.6326 522.0636 542.8956 562.3053 588.5201 592.4912 655.0039 689.5877 702.4774 705.9239 744.1399 777.7779 790.4940 799.9106 803.9918 881.6416 903.1841 916.9899 944.6834 954.7680 959.3219 964.1056 965.8144 967.3673 979.0091 997.2231 1006.8234 1011.0212 1028.9224 1032.7508 1065.6298 1077.3601 1083.6632 1093.7025 1108.1969 1121.4005 1134.3722 1151.3236 1163.4972 1174.7589 1186.5719 1187.9625 1200.6061 1214.4167 1229.5857 1253.1090 1262.9665 1271.4216 1288.6133 1290.9176 1308.3728 1310.1909 1317.1793 1325.3898 1332.2180 1349.9197 1362.3354 1363.7348 1369.0439 1390.4902 1409.5467 1426.8299 1443.0361 1451.2136 1456.0401 1485.5454 1607.2664 1612.5441 1648.4330 1658.3677 2884.9966 2893.2432 2897.6749 2905.4321 2920.0769 2960.6186 2967.9655 2988.6228 3018.1740 3025.6957 3028.0792 3030.9520 3098.2533 3102.3291 3102.3627 3116.8888 3128.2468 3146.2932 3147.6776 3373.4035 3.8075 3.6238 3.4385 3.3863 3.9165 2.8955 3.2031 2.9342 3.5586 2.9248 2.6517 2.9395 2.6322 3.0241 2.8990 3.3848 2.9552 3.5439 3.8867 3.0149 3.2994 2.7684 4.2435 3.0645 3.1240 2.6826 1.4946 1.3811 3.4465 2.3742 1.5957 2.5780 2.2123 1.6846 2.0053 3.2662 3.0749 2.0175 1.6878 1.4773 1.7101 2.4913 1.3115 2.4434 2.1777 3.2268 2.4764 2.4569 2.7003 2.1827 3.1862 3.6112 2.5284 1.9249 2.0421 1.1938 1.3099 1.2121 1.0924 1.1122 1.3242 1.6172 1.2771 1.2202 1.2636 1.2790 1.3555 1.3183 1.3455 1.3080 1.4117 1.5310 1.5929 1.4848 1.5344 1.4923 1.5780 1.7778 1.7613 1.1023 1.0954 1.2067 1.0916 1.0888 8.4923 8.4069 5.9963 6.0050 1.0784 1.0689 1.0682 1.0743 1.0734 1.0807 1.0628 1.0836 1.0915 1.0950 1.0959 1.0935 1.0839 1.0866 1.0868 1.0878 1.0962 1.1010 1.1003 1.0751 0.0013 0.0049 0.0164 0.0254 0.0403 0.0586 0.0702 0.1126 0.1399 0.1281 0.1257 0.1877 0.2171 0.3148 0.3333 0.4110 0.3856 0.5277 0.5971 0.4841 0.5729 0.5157 0.8660 0.6338 0.7897 0.7516 0.4345 0.4055 1.1245 0.8462 0.5875 0.9719 0.8426 0.7715 0.9638 1.6182 1.6168 1.0836 0.9151 0.8091 0.9398 1.3736 0.7406 1.4316 1.3006 1.9433 1.5447 1.5439 1.8066 1.4927 2.2045 2.5450 1.8295 1.4262 1.5482 0.9324 1.0447 0.9856 0.9062 0.9248 1.1246 1.4052 1.1376 1.1289 1.1875 1.2181 1.3261 1.2944 1.3570 1.3229 1.4431 1.5846 1.6656 1.5942 1.6779 1.6352 1.7426 2.0252 2.0618 1.3222 1.3440 1.4973 1.3635 1.4156 12.9256 12.8798 9.6002 9.7303 5.2885 5.2719 5.2846 5.3433 5.3929 5.5810 5.5157 5.7025 5.8583 5.9063 5.9204 5.9187 6.1304 6.1619 6.1631 6.2265 6.3201 6.4214 6.4232 7.2080 0.0006 0.6704 0.2266 0.2573 3.0009 3.3983 0.1198 0.5616 0.3018 1.5139 4.9785 0.9349 6.2273 3.2211 14.4869 1.1430 3.1097 2.2727 0.9668 2.8890 5.9198 2.1061 4.9305 10.8333 3.5351 9.0334 127.9963 54.0343 1.9129 7.6013 10.5207 8.1664 23.4895 4.9493 1.2673 1.0393 0.4566 7.0879 1.2828 3.1444 0.4077 24.3295 0.5802 3.8386 2.7904 21.0499 1.9285 7.9990 3.3067 8.3543 0.1268 3.6021 1.6343 0.7882 16.5837 0.6983 2.9444 8.7857 3.0717 1.1458 0.8130 2.1531 10.5357 3.3421 3.5884 4.4762 4.1466 6.1869 0.2072 0.8310 9.8618 0.3391 2.8771 13.9233 1.8397 4.4340 4.4876 2.5593 1.4595 18.8889 2.0166 8.3743 17.7766 5.1847 8.4518 20.3337 0.9189 0.3528 18.9490 120.3365 14.6923 6.8665 50.0902 5.3751 35.6284 39.8305 10.7528 53.8285 16.2478 62.7102 7.4519 12.6083 4.9139 19.9001 51.5136 60.7489 37.4671 2.3418 7 7 6 6 6 6 6 6 6 6 6 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