Gaussian 09 GINC-KIMIK2035 CBGUSER 000264763 EM64L-G09RevD.01 5-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 340.2089999999998 0 1 AuxInfo=1/0/N:26,22,25,13,14,18,19,20,24,17,21,16,23,12,11,15,8,9,7,5,6,10,1,2,3,4/E:(4,5)(6,7)(23,24)(25,26)/CRV:2.3,3.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,19.2,25.1,26.1/rA:44OOO1O1NNN2N2N2NC3C3CCC3C3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3s4;s5s8;s7s11;s5;s5;s6s9s12;s6;s6s7;s1s13;s2s14;s16;s20;s16;s10s21;s8s9;s22s23;s21;s13;s13;s14;s14;s17;s18;s18;s19;s19;s20;s22;s24;s25;s26;s26;s26;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5925.inp" -scrdir="/scratch/" chk=000264763.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000264763 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 16 16 16 16 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 12 13 13 13 14 14 14 16 16 17 18 18 19 19 20 20 21 21 22 22 23 24 25 26 26 26 18 43 19 44 10 10 11 13 14 15 16 17 12 17 11 24 15 24 23 12 15 18 27 28 19 29 30 20 22 31 32 33 34 35 21 36 23 26 25 37 25 38 39 40 41 42 1.4354 0.9777 1.4358 0.9782 1.2227 1.2221 1.3655 1.4834 1.4884 1.4159 1.4263 1.4513 1.409 1.3262 1.3963 1.3577 1.3653 1.3679 1.4674 1.4336 1.4405 1.5355 1.1162 1.1226 1.5355 1.1178 1.1204 1.4058 1.4114 1.0827 1.1082 1.1041 1.1085 1.1042 1.4037 1.0895 1.4145 1.4846 1.384 1.0986 1.413 1.1049 1.0995 1.1067 1.1068 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 19 11 11 13 15 15 16 12 11 15 3 3 4 5 5 8 7 7 11 5 5 5 18 18 27 5 5 5 19 19 29 6 6 9 6 6 20 6 6 7 1 1 1 13 13 32 2 2 2 14 14 34 16 16 21 20 20 23 16 16 25 10 10 21 8 8 9 22 22 23 21 21 21 40 40 41 1 2 5 5 5 6 6 6 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 43 44 13 14 14 16 17 17 17 24 24 4 23 23 8 12 12 11 15 15 18 27 28 27 28 28 19 29 30 29 30 30 9 12 12 20 22 22 7 31 31 13 32 33 32 33 33 14 34 35 34 35 35 21 36 36 23 26 26 25 37 37 21 25 25 9 38 38 23 39 39 40 41 42 41 42 42 110.4613 110.4818 122.9235 121.6538 115.0939 128.9215 105.1844 125.8941 106.662 119.7179 113.5076 123.7601 117.3055 118.9344 117.4807 125.2834 117.2297 132.5566 109.7506 117.6867 111.5491 110.6119 107.7462 110.4859 110.3331 105.9289 111.022 110.532 107.8569 109.9832 110.6614 106.6757 129.4759 106.0495 124.4702 118.8039 120.9405 120.2555 112.3524 121.0837 126.5639 110.6444 103.0249 109.714 112.6399 111.3138 109.1812 110.8948 102.8887 109.474 112.6472 111.302 109.2952 120.8155 120.7478 118.4366 118.5407 119.3636 122.0957 119.2661 121.0279 119.706 122.582 117.2027 120.2152 127.3776 116.2762 116.3462 120.9069 120.193 118.9001 111.4627 111.4558 113.9571 104.191 107.6093 107.6031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 43 43 43 44 44 44 13 13 14 14 11 11 11 14 14 14 11 11 11 13 13 13 16 16 17 17 15 15 17 17 15 15 16 16 17 17 12 12 24 24 11 11 24 24 15 15 3 3 4 4 5 5 8 8 7 7 11 11 5 5 5 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 6 6 22 22 6 6 20 20 16 16 36 36 20 20 26 26 20 20 20 23 23 23 16 16 37 37 10 10 21 21 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 18 18 18 19 19 19 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 12 12 17 17 11 11 24 24 15 15 24 24 23 23 23 23 12 12 12 12 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 26 26 26 26 26 26 25 25 25 25 25 25 25 25 13 32 33 14 34 35 8 12 8 12 18 27 28 18 27 28 19 29 30 19 29 30 9 12 9 12 20 22 20 22 7 31 7 31 11 15 6 31 5 12 9 38 6 12 8 38 21 25 21 25 7 15 7 15 6 9 6 9 1 32 33 1 32 33 1 32 33 2 34 35 2 34 35 2 34 35 21 36 21 36 25 37 25 37 23 26 23 26 10 25 10 25 40 41 42 40 41 42 23 39 23 39 22 39 22 39 69.4686 -169.9095 -53.7342 68.9682 -170.3568 -54.2237 178.1728 -0.8932 -8.7373 172.1967 91.6377 -31.7664 -147.1216 -81.869 154.727 39.3717 113.0249 -9.3107 -125.5796 -73.3778 164.2867 48.0177 -0.9791 179.7745 179.01 -0.2364 178.8419 -1.2154 -1.1452 178.7975 0.0505 -179.9601 -179.96 0.0295 -179.3636 -0.3166 0.1634 -179.8253 -178.1106 1.032 -0.2619 179.6756 -178.6358 0.4857 -0.5094 179.5531 179.9747 -0.0381 -0.0167 179.9705 -2.9618 178.0512 177.9701 -1.017 0.347 -178.9474 179.5543 0.2598 78.9188 -35.795 -158.8095 -157.6056 87.6805 -35.3339 -40.805 -155.5189 81.4667 81.2073 -33.5002 -156.6606 -156.1391 89.1533 -34.0071 -38.5288 -153.2364 83.6032 179.9172 -0.1556 -0.0259 179.9013 -179.9244 0.1531 0.0175 -179.905 -0.0016 179.9917 -179.9304 0.0629 -179.9762 0.037 0.0307 -179.9561 122.0396 -122.0124 0.0069 -57.9674 57.9806 179.9999 0.0182 -179.9936 179.9417 -0.0701 179.9665 -0.0218 -0.046 179.9657 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 239 264 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18528 NPrTT= 95866 LenC2= 14305 LenP2D= 44518. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 3.25D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 52 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00017 0.00064 0.00220 0.00359 0.00395 0.00767 0.00938 0.01131 0.01267 0.01317 0.01495 0.01540 0.01591 0.01647 0.01652 0.01720 0.01803 0.01845 0.01915 0.01988 0.02020 0.02087 0.02094 0.02151 0.02168 0.02879 0.03492 0.03603 0.04320 0.04477 0.05022 0.05391 0.05559 0.05777 0.05794 0.06074 0.06297 0.07321 0.07349 0.07580 0.09590 0.09742 0.09879 0.11423 0.11979 0.12495 0.13591 0.14546 0.15368 0.15765 0.15955 0.15964 0.15994 0.16012 0.16041 0.16151 0.16158 0.16394 0.19722 0.21504 0.22080 0.22860 0.23093 0.23550 0.23761 0.24261 0.24527 0.24969 0.24994 0.25066 0.25107 0.25320 0.26171 0.26286 0.27463 0.28256 0.30942 0.31448 0.31726 0.31815 0.32429 0.32500 0.32766 0.32869 0.32951 0.33088 0.33156 0.33187 0.33317 0.33633 0.33815 0.33914 0.34095 0.34113 0.34608 0.34962 0.35661 0.36057 0.36918 0.38690 0.38936 0.39155 0.40759 0.41176 0.41402 0.42533 0.43181 0.43330 0.44406 0.44693 0.45099 0.45658 0.47796 0.49702 0.50295 0.51767 0.52081 0.52869 0.53110 0.55456 0.57563 0.66182 0.71417 0.73935 0.92714 0.97090 RFO step: Lambda=-1.91407048D-08. 1 2 3 0.00133989 0.00000101 0.00000000 0.00000079 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 2.76677 1.89575 2.80926 1.86629 2.44499 2.44540 2.59982 2.81157 2.80971 2.67899 2.70265 2.67294 2.67302 2.52126 2.62159 2.56181 2.57705 2.58342 2.80044 2.72530 2.69575 2.91863 2.08108 2.09016 2.89587 2.08298 2.08757 2.67884 2.68308 2.05078 2.08768 2.10262 2.09335 2.09508 2.67377 2.06668 2.69951 2.86535 2.64586 2.06373 2.67547 2.06756 2.06484 2.08505 2.08492 2.08498 1.90658 1.93444 2.13728 2.08071 2.06494 2.23605 1.84222 2.20491 1.83702 2.09887 1.94769 2.14579 2.05899 2.07839 2.05324 2.19481 2.03513 2.32046 1.92067 2.04206 2.00143 1.89342 1.88500 1.89335 1.89534 1.89287 1.99956 1.85335 1.90386 1.89027 1.90756 1.90709 2.22864 1.84624 2.20831 2.09288 2.10206 2.08824 1.97856 2.14062 2.16355 2.00178 1.85959 1.92038 1.93054 1.86346 1.88574 1.90876 1.91847 1.90828 1.93374 1.88601 1.90815 2.13944 2.09952 2.04409 2.03141 2.06255 2.18915 2.07554 2.08716 2.12032 2.13463 2.02768 2.12087 2.23429 2.02431 2.02458 2.11060 2.10666 2.06593 1.94546 1.95036 1.92183 1.84101 1.90174 1.90109 0.48911 2.63130 -1.61178 2.98020 -1.17639 0.91832 3.12680 -0.01369 -0.03928 3.10342 2.04242 -0.07685 -2.12515 -1.07490 3.08902 1.04071 2.07787 -0.00766 -2.06100 -1.08719 3.11047 1.05713 0.00786 -3.13157 -3.13360 0.01015 2.94250 -0.19875 -0.19926 2.94268 -0.00575 3.10450 3.13598 -0.03696 -3.13525 0.00805 -0.00134 -3.11111 3.13949 -0.00311 0.00055 3.13965 -3.13376 0.00525 -0.00135 -3.14045 -3.06252 0.07504 0.08405 -3.06158 0.00702 -3.13637 -3.13348 0.00632 -0.01152 3.13220 3.13147 -0.00800 1.13848 -0.96498 -3.01262 -3.02540 1.15432 -0.89332 -0.97145 -3.07492 1.16063 1.30210 -0.81529 -2.90535 -2.91633 1.24947 -0.84059 -0.84023 -2.95761 1.23551 3.11710 -0.04306 -0.02483 3.09819 -3.12496 0.03590 0.01698 -3.10535 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0.00004 -0.00024 -0.00016 -0.00022 -0.00089 -0.00100 -0.00021 -0.00031 0.00072 0.00073 0.00067 0.00004 0.00004 -0.00001 -0.00084 -0.00086 -0.00094 -0.00018 -0.00020 -0.00028 -0.00008 -0.00009 -0.00006 -0.00007 0.00189 0.00184 0.00186 0.00181 0.00000 0.00031 0.00003 0.00033 0.00002 -0.00010 0.00006 -0.00025 -0.00021 -0.00012 0.00011 -0.00004 -0.00003 -0.00002 -0.00004 0.00011 -0.00306 -0.00300 -0.00321 -0.00316 0.00005 0.00017 -0.00006 0.00007 0.00010 0.00010 0.00001 0.00000 0.00009 0.00006 -0.00003 0.00012 0.00009 0.00000 0.00011 0.00007 -0.00001 0.00003 0.00006 0.00003 0.00007 0.00011 0.00007 0.00011 0.00015 0.00011 0.00028 0.00043 0.00033 0.00048 -0.00007 -0.00023 -0.00012 -0.00028 -0.00026 0.00000 -0.00040 -0.00014 0.00004 -0.00002 -0.00024 -0.00029 0.00158 0.00156 0.00152 0.00186 0.00184 0.00180 -0.00015 -0.00014 0.00001 0.00002 0.00017 0.00016 0.00022 0.00022 2.76691 1.89576 2.80935 1.86630 2.44497 2.44544 2.59982 2.81153 2.80968 2.67902 2.70266 2.67294 2.67301 2.52125 2.62160 2.56179 2.57705 2.58342 2.80044 2.72529 2.69573 2.91861 2.08106 2.09018 2.89589 2.08295 2.08758 2.67885 2.68310 2.05077 2.08766 2.10260 2.09333 2.09506 2.67376 2.06667 2.69955 2.86534 2.64585 2.06374 2.67549 2.06756 2.06484 2.08506 2.08493 2.08499 1.90658 1.93441 2.13733 2.08075 2.06487 2.23602 1.84220 2.20496 1.83702 2.09886 1.94770 2.14573 2.05904 2.07840 2.05325 2.19480 2.03513 2.32043 1.92067 2.04208 2.00152 1.89343 1.88498 1.89329 1.89526 1.89292 1.99960 1.85339 1.90382 1.89024 1.90749 1.90717 2.22866 1.84624 2.20828 2.09296 2.10203 2.08819 1.97857 2.14068 2.16348 2.00173 1.85956 1.92034 1.93068 1.86342 1.88578 1.90879 1.91838 1.90828 1.93383 1.88598 1.90814 2.13947 2.09958 2.04400 2.03144 2.06250 2.18917 2.07555 2.08714 2.12033 2.13470 2.02769 2.12079 2.23429 2.02432 2.02457 2.11065 2.10662 2.06591 1.94557 1.95028 1.92183 1.84097 1.90173 1.90109 0.48902 2.63135 -1.61174 2.97996 -1.17655 0.91810 3.12590 -0.01469 -0.03949 3.10310 2.04314 -0.07612 -2.12448 -1.07486 3.08906 1.04070 2.07702 -0.00851 -2.06194 -1.08738 3.11027 1.05684 0.00778 -3.13167 -3.13366 0.01009 2.94439 -0.19691 -0.19740 2.94449 -0.00574 3.10481 3.13601 -0.03663 -3.13523 0.00794 -0.00128 -3.11136 3.13928 -0.00322 0.00066 3.13961 -3.13378 0.00523 -0.00139 -3.14033 -3.06558 0.07204 0.08083 -3.06473 0.00707 -3.13619 -3.13354 0.00639 -0.01142 3.13229 3.13147 -0.00800 1.13857 -0.96493 -3.01265 -3.02527 1.15441 -0.89332 -0.97135 -3.07484 1.16061 1.30212 -0.81523 -2.90532 -2.91625 1.24958 -0.84051 -0.84011 -2.95747 1.23563 3.11738 -0.04264 -0.02450 3.09867 -3.12503 0.03567 0.01686 -3.10563 0.01205 3.14144 -3.11167 0.01772 -3.13835 0.00743 0.01644 -3.12096 2.07396 -2.15406 -0.03888 -1.08105 0.97412 3.08929 0.00204 3.14129 3.12415 -0.01978 3.13097 -0.00833 -0.01456 3.12932 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000008 0.008809 0.001340 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.606708e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 12 13 13 13 14 14 14 16 16 17 18 18 19 19 20 20 21 21 22 22 23 24 25 26 26 26 18 43 19 44 10 10 11 13 14 15 16 17 12 17 11 24 15 24 23 12 15 18 27 28 19 29 30 20 22 31 32 33 34 35 21 36 23 26 25 37 25 38 39 40 41 42 1.4641 1.0032 1.4866 0.9876 1.2938 1.2941 1.3758 1.4878 1.4868 1.4177 1.4302 1.4145 1.4145 1.3342 1.3873 1.3556 1.3637 1.3671 1.4819 1.4422 1.4265 1.5445 1.1013 1.1061 1.5324 1.1023 1.1047 1.4176 1.4198 1.0852 1.1048 1.1127 1.1078 1.1087 1.4149 1.0936 1.4285 1.5163 1.4001 1.0921 1.4158 1.0941 1.0927 1.1034 1.1033 1.1033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 19 11 11 13 15 15 16 12 11 15 3 3 4 5 5 8 7 7 11 5 5 5 18 18 27 5 5 5 19 19 29 6 6 9 6 6 20 6 6 7 1 1 1 13 13 32 2 2 2 14 14 34 16 16 21 20 20 23 16 16 25 10 10 21 8 8 9 22 22 23 21 21 21 40 40 41 1 2 5 5 5 6 6 6 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 43 44 13 14 14 16 17 17 17 24 24 4 23 23 8 12 12 11 15 15 18 27 28 27 28 28 19 29 30 29 30 30 9 12 12 20 22 22 7 31 31 13 32 33 32 33 33 14 34 35 34 35 35 21 36 36 23 26 26 25 37 37 21 25 25 9 38 38 23 39 39 40 41 42 41 42 42 109.2392 110.835 122.4571 119.216 118.3125 128.1164 105.5516 126.332 105.2536 120.2565 111.5943 122.9447 117.9716 119.083 117.6422 125.7533 116.6046 132.9526 110.0462 117.0012 114.6734 108.4848 108.0023 108.4807 108.5951 108.4534 114.5665 106.1894 109.0834 108.3044 109.2949 109.268 127.6915 105.7817 126.5267 119.9131 120.4394 119.6475 113.3629 122.6486 123.9623 114.6936 106.5466 110.0297 110.6115 106.7686 108.0452 109.3641 109.9202 109.3364 110.7951 108.0603 109.3289 122.5809 120.2935 117.1175 116.3909 118.1755 125.4292 118.9197 119.5855 121.4853 122.305 116.1776 121.517 128.0154 115.9846 115.9998 120.9283 120.7025 118.3691 111.4666 111.7471 110.1125 105.4821 108.9618 108.9242 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 43 43 43 44 44 44 13 13 14 14 11 11 11 14 14 14 11 11 11 13 13 13 16 16 17 17 15 15 17 17 15 15 16 16 17 17 12 12 24 24 11 11 24 24 15 15 3 3 4 4 5 5 8 8 7 7 11 11 5 5 5 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 6 6 22 22 6 6 20 20 16 16 36 36 20 20 26 26 20 20 20 23 23 23 16 16 37 37 10 10 21 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 18 18 18 19 19 19 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 12 12 17 17 11 11 24 24 15 15 24 24 23 23 23 23 12 12 12 12 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 26 26 26 26 26 26 25 25 25 25 25 25 25 13 32 33 14 34 35 8 12 8 12 18 27 28 18 27 28 19 29 30 19 29 30 9 12 9 12 20 22 20 22 7 31 7 31 11 15 6 31 5 12 9 38 6 12 8 38 21 25 21 25 7 15 7 15 6 9 6 9 1 32 33 1 32 33 1 32 33 2 34 35 2 34 35 2 34 35 21 36 21 36 25 37 25 37 23 26 23 26 10 25 10 25 40 41 42 40 41 42 23 39 23 39 22 39 22 28.0238 150.7626 -92.3484 170.7526 -67.4021 52.6157 179.1523 -0.7843 -2.2507 177.8127 117.0218 -4.4032 -121.7624 -61.5873 176.9878 59.6286 119.0532 -0.4387 -118.0865 -62.2915 178.2166 60.5688 0.4504 -179.4259 -179.5419 0.5818 168.5927 -11.3876 -11.4166 168.6032 -0.3292 177.8748 179.6783 -2.1177 -179.6363 0.461 -0.0768 -178.2535 179.8795 -0.178 0.0317 179.8888 -179.5511 0.3008 -0.0772 -179.9343 -175.4693 4.2997 4.8155 -175.4155 0.4021 -179.7005 -179.5351 0.3623 -0.6601 179.4617 179.4198 -0.4584 65.2302 -55.2895 -172.6106 -173.3426 66.1377 -51.1835 -55.6601 -176.1798 66.4991 74.6046 -46.7126 -166.4642 -167.0932 71.5896 -48.162 -48.1415 -169.4588 70.7897 178.5967 -2.4672 -1.4229 177.5132 -179.0469 2.0569 0.9728 -177.9234 0.7053 179.9916 -178.2626 1.0237 -179.8165 0.4266 0.9556 -178.8012 118.7382 -123.5078 -2.315 -62.0464 55.7075 176.9004 0.1255 179.991 178.9999 -1.1346 179.3819 -0.4866 -0.8471 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.2089999999998 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6.722124 13.295768 4.369958 5.735947 4.203962 2.151951 6.704858 9.230878 7.770204 4.752591 1.108669 10.381990 11.685765 9.544206 11.897829 5.576339 10.915993 12.875497 5.182968 3.908067 2.381875 2.549057 8.681612 5.302068 5.625671 1.808113 0.000000 9.089306 9.875257 5.770533 4.953069 7.061329 2.699067 3.975171 6.761428 5.061267 4.686827 6.105838 4.674716 6.981189 8.473634 4.102250 2.183950 2.666900 7.682058 9.450774 1.093641 2.146774 3.446728 3.401369 6.285342 3.891465 2.654388 5.985589 7.676916 8.549500 8.938403 2.105260 7.305080 7.712753 9.144675 10.384289 0.000000 9.208565 9.248585 4.760389 5.791944 6.316656 2.698774 4.797109 4.631889 2.200732 4.639333 4.950191 4.127248 7.124832 7.258304 2.709443 2.177070 4.103158 8.173746 8.228493 3.440214 3.974088 1.092080 3.447345 3.459045 2.179494 5.487760 6.582671 7.783161 6.780190 7.954468 4.766258 7.820271 8.745341 7.816500 8.831474 4.347206 0.000000 7.269703 6.920684 8.343190 9.540389 4.445859 4.556552 5.199082 2.081957 2.092217 8.372152 3.343885 3.812516 5.815652 4.642286 3.253404 5.195596 5.490319 6.772603 5.604138 6.594775 7.512649 4.776590 7.187907 1.094107 5.928475 8.966790 5.892444 6.396671 3.766682 5.317364 6.546341 6.508013 7.700923 5.416319 5.845363 7.146150 3.784841 0.000000 11.636638 11.755360 2.318093 3.903523 8.814247 4.639920 6.924665 7.142023 4.706711 2.614850 7.455134 6.515436 9.528668 9.784071 5.114823 3.428762 5.929741 10.529965 10.747250 3.890422 3.455519 2.171760 2.160676 5.915202 1.092668 4.775240 8.880521 10.188534 9.288329 10.456311 6.239985 10.115108 11.012865 10.295189 11.340648 4.983478 2.528478 6.046161 0.000000 12.483987 13.086788 4.393896 2.508961 10.308219 5.651466 7.266081 9.700090 7.600697 3.128301 9.251954 7.846343 10.289535 11.687189 6.996355 4.499454 5.937506 11.073007 12.584062 3.246535 2.177385 4.932373 2.973411 8.951208 4.303740 1.103363 9.278918 10.888531 11.655305 12.239598 5.323764 10.721678 11.057090 12.139603 13.488662 3.416865 6.011614 9.605728 5.066900 0.000000 12.359057 13.255713 4.290149 2.501133 10.326944 5.698086 7.376324 9.638974 7.518087 3.064343 9.247779 7.877425 10.368238 11.666630 6.984428 4.524997 6.070934 10.973970 12.732603 3.277394 2.180826 4.928406 2.939533 8.856226 4.273867 1.103291 9.403420 11.110724 11.593349 12.097308 5.547715 10.458810 11.011507 12.423522 13.599826 3.455215 6.000204 9.471744 5.020747 1.756292 0.000000 11.171272 12.057034 5.453685 3.831888 9.286118 4.868033 6.162666 8.950349 7.078566 4.174429 8.339650 6.910927 9.130639 10.703828 6.264467 3.990287 4.874753 9.739761 11.676709 2.572845 2.160315 4.848158 3.500808 8.370331 4.639692 1.103325 8.102270 9.801818 10.775593 11.139301 4.140391 9.328376 9.658584 11.352281 12.618626 2.236782 5.910674 9.145219 5.606221 1.796072 1.795593 0.000000 1.003185 1.795495 13.845379 14.022706 3.072819 7.558644 5.547972 5.255516 7.320186 13.272009 4.434981 5.369681 2.544167 2.753636 6.724062 8.983920 6.876673 2.029276 2.764700 9.793545 11.200807 9.751293 11.794968 6.580189 11.139407 12.097616 3.571704 2.380467 3.819458 2.303048 7.530022 2.866750 2.608637 3.571116 3.415448 9.450214 9.359199 7.275983 11.831539 12.799127 12.791787 11.573736 0.000000 3.557201 0.987597 14.632027 14.995639 4.044720 8.561236 6.733569 5.804559 8.003916 14.166772 5.283417 6.367691 3.923065 3.328645 7.604291 9.953549 8.025622 4.275004 2.056621 10.900815 12.272587 10.540749 12.718896 7.109776 11.928227 13.281026 4.885023 3.145902 4.150252 3.502651 8.733266 5.196175 4.742711 2.470898 2.373951 10.687488 10.012320 7.636490 12.508809 13.841999 14.086327 12.856572 2.559768 0.000000 0.6564345 0.0702938 0.0648905 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= 276 276 276 276 276 MxSgAt= 44 MxSgA2= 44. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18528 NPrTT= 95866 LenC2= 14210 LenP2D= 44246. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 3.57D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 276 276 276 276 276 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1247.73025710596 -1247.79654867263 -0.066291566663 -1241.60335931532 6.193189357307 -1247.86218679897 -6.258827483654 -1248.14521430671 -0.283027507739 -1248.00269172202 0.142522584688 -1248.17052258155 -0.167830859524 -1248.21130798715 -0.040785405606 -1248.21930533320 -0.007997346045 -1248.22259236295 -0.003287029748 -1248.22277953463 -0.000187171679 -1248.22279046504 -0.000010930418 -1248.22285920977 -0.000068744726 -1248.22286555066 -0.000006340894 -1248.22285491893 0.000010631736 -1248.22286621013 -0.000011291202 -1248.22286695612 -0.000000745992 -1248.22286696554 -0.000000009413 -1248.22286696598 -0.000000000441 -1248.22286696605 -0.000000000073 -1248.22286696606 -0.000000000009 -1248.22286697 21 1.243411601837e+03 -7.377848991835e+03 2.654388421915e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285038 IEndB= 285038 NGot= 939524096 MDV= 939343611 LenX= 939343611 LenY= 939255554 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.45948181e+00 1.27805972e+00 -2.96746557e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 8 8 8 8 7 7 7 7 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 0.019627816 -0.003852527 0.021209800 0.012847738 0.019668892 -0.018150742 -0.025785192 -0.090320850 0.021209082 -0.062159253 0.071126286 -0.018663812 0.009231486 0.002640112 0.002417510 0.011249752 0.009181205 -0.002366551 0.005006640 0.007045078 -0.001809680 0.000802547 0.002528405 -0.000561067 -0.009357261 -0.000852453 -0.000362255 0.066843962 0.009515735 -0.000692941 -0.002366409 -0.010794607 0.001852490 -0.012802527 -0.000840467 -0.000354688 -0.006927135 0.003461164 -0.015740427 -0.004379763 -0.010543743 0.010627714 0.012974903 -0.000584036 0.000723246 0.012575248 0.001848395 -0.000193891 -0.009240365 -0.021973207 0.005612712 -0.010950734 0.002349791 -0.000045626 -0.005414330 -0.008969548 -0.001602717 -0.001610709 -0.001348063 0.000320392 -0.002658711 0.002227297 -0.000699395 0.012816834 -0.010653122 0.002884888 0.019340493 -0.004508054 0.001646215 0.001149166 0.002646600 -0.000033614 -0.015872462 -0.008018143 0.001563626 -0.016654969 0.016366596 -0.004337949 0.002704875 -0.004997328 0.009627951 -0.007431428 -0.001072919 0.007786986 -0.004554408 0.008573045 -0.008399129 -0.003238726 -0.003345742 -0.006854242 0.002505763 0.002539067 -0.000610584 -0.003220443 0.001162658 -0.008117927 -0.005100874 0.002122422 -0.003377388 -0.001815740 -0.004250834 0.007970762 -0.001405492 -0.005424033 0.002473257 -0.001607197 0.001880973 -0.000397173 0.000871416 0.005596454 -0.001210496 -0.000218920 0.006886227 -0.001964084 0.000988841 0.004292643 -0.001057243 0.001113751 0.001091365 0.001244365 0.001154212 0.000432989 -0.001559790 0.007279505 0.001592312 -0.000206274 0.006852968 0.004024479 -0.006922548 0.006835135 0.001549484 0.007121237 0.090320850 0.015085564 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1248.25274903228 -1248.25277198449 -0.000022952205 -1248.25300203196 -0.000230047473 -1248.25299610899 0.000005922971 -1248.25299865651 -0.000002547522 -1248.25299732820 0.000001328308 -1248.25300950990 -0.000012181696 -1248.25300976293 -0.000000253034 -1248.25300976348 -0.000000000542 -1248.25300976393 -0.000000000452 -1248.25300976395 -0.000000000022 -1248.25300976396 -0.000000000014 -1248.25300976 12 1.242683641361e+03 -7.348924135608e+03 2.640387316361e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285038 IEndB= 285038 NGot= 939524096 MDV= 939343611 LenX= 939343611 LenY= 939255554 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.798987 -18.796733 -18.795581 -18.733304 -14.209197 -14.098318 -14.050926 -14.026093 -14.014481 -14.008625 -10.006535 -9.996353 -9.993641 -9.988819 -9.978283 -9.974938 -9.974830 -9.962616 -9.958317 -9.941377 -9.939466 -9.939376 -9.937773 -9.930539 -9.930112 -9.908484 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0.192098 0.197382 0.201567 0.205963 0.213711 0.217047 0.226653 0.230962 0.232070 0.235713 0.238123 0.239461 0.246264 0.251724 0.257550 0.264963 0.269079 0.272343 0.276890 0.281758 0.286008 0.294767 0.297661 0.303567 0.308993 0.315422 0.317015 0.323090 0.328650 0.333480 0.334808 0.340074 0.345960 0.350672 0.355256 0.357446 0.360585 0.366447 0.372104 0.376755 0.387098 0.392771 0.397465 0.400927 0.404928 0.413334 0.417147 0.432538 0.436656 0.444709 0.458789 0.471456 0.476371 0.482551 0.493604 0.498916 0.503807 0.511749 0.516972 0.543186 0.550591 0.558243 0.559029 0.573758 0.582223 0.592675 0.600842 0.614502 0.621806 0.625684 0.633660 0.647939 0.671739 0.674509 0.676749 0.677895 0.683118 0.695842 0.711579 0.715816 0.736291 0.740531 0.747245 0.770451 0.779537 0.784992 0.800664 0.822154 0.823658 0.835565 0.852327 0.858618 0.870966 0.876716 0.883479 0.903143 0.904588 0.919328 0.925013 0.936572 0.959510 0.965751 0.981448 0.993242 1.003778 1.012820 1.015029 1.052031 1.064312 1.079973 1.082886 1.085741 1.090681 1.107237 1.110902 1.119711 1.121186 1.148328 1.152313 1.162590 1.165283 1.186976 1.221966 1.226920 1.279855 1.296887 1.311927 1.314612 1.336950 1.382940 1.406444 1.414010 1.454486 1.461604 1.491614 1.510871 1.561231 1.575751 1.606957 1.751102 1.756295 22.260585 22.362685 22.450733 22.472694 22.487567 22.505664 22.536618 22.558124 22.591780 22.604556 22.620426 22.629182 22.634160 22.706821 22.717817 22.762720 31.346128 31.466453 31.488089 31.518611 31.543390 31.571660 41.433898 41.457445 41.534325 41.559545 29.119408 29.116658 29.116752 29.118375 22.046977 22.044626 22.046381 22.046181 22.045496 22.045628 15.956435 15.953224 15.956173 15.954264 15.954011 15.955791 15.960264 15.955598 15.951758 15.952908 15.953508 15.960216 15.956454 15.956491 15.953105 15.955452 2.490845 1.796063 2.537001 2.816380 1.860617 2.438183 1.979680 1.925056 1.783277 2.002970 1.908328 1.590208 1.750046 1.623727 1.731087 1.816431 1.581398 1.683298 1.712703 1.666699 1.776905 1.751404 1.574370 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1.473320 1.746507 1.807735 1.676942 2.133312 2.177799 2.325107 2.124823 1.954969 2.198616 2.142478 2.492101 2.007042 2.225092 1.837567 1.976350 1.858413 2.034230 2.676227 1.606393 2.283220 1.757185 2.293383 2.508325 2.419523 2.339084 1.807147 2.873566 2.167805 2.266054 2.745255 2.850552 2.592238 2.912589 3.010152 2.301584 2.197955 2.375041 2.215401 2.394236 2.219537 2.306128 2.395389 2.500535 2.591154 2.295115 2.333280 2.452848 2.512254 2.432608 2.304107 2.312188 2.378182 2.457758 2.444668 2.532453 2.710457 2.800528 2.866828 2.458046 2.716190 2.902569 2.803460 2.660093 2.685740 2.627490 2.828265 2.666923 2.902890 2.739099 2.734505 2.756576 2.746504 2.929257 2.723635 2.841252 2.686474 2.762545 2.675755 2.886878 2.602378 2.927572 2.913290 2.836509 2.866448 2.708035 2.942799 2.871468 2.869040 2.896633 2.756550 3.013339 2.933032 2.964333 3.049763 2.967036 3.307573 2.942916 3.500729 3.545126 3.221112 3.430660 3.837219 3.686927 3.920666 4.407272 4.792986 4.589651 5.356155 4.788361 57.410421 57.408939 57.402065 57.403796 57.398135 57.405966 57.412432 57.405376 57.405028 57.379998 57.398450 57.392291 57.389317 57.396299 57.396367 57.385096 80.066960 80.071129 80.070043 80.071033 80.069902 80.069593 105.852672 105.851227 105.848572 105.838495 1.242683641361D+03 PT36516.500S Tue Mar 6 02:56:56 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O O O N N N N 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 -0.433211 -0.436847 -0.190008 -0.187933 -0.119209 -0.281470 -0.047648 -0.098897 -0.063375 0.036186 0.217526 -0.108685 -0.431373 -0.402143 0.130683 0.490577 -0.234546 -0.325983 -0.337019 -0.567359 0.427917 -0.336071 0.168115 -0.382395 -0.398676 -0.804911 0.260345 0.282442 0.261288 0.264546 0.257065 0.238690 0.206070 0.240534 0.208498 0.231595 0.328755 0.242443 0.286338 0.255814 0.255898 0.218785 0.337401 0.340245 0.00000 -14.09832 -14.05093 -14.02609 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13231 0.85954 0.94100 0.90405 1.00689 1.27393 1.16962 0.27735 0.47263 0.42310 1.13230 0.85963 0.93485 0.91298 1.11746 1.10042 1.23361 0.34354 0.40950 0.46510 1.13276 0.85883 0.99047 0.93020 1.33932 0.90466 1.04380 0.43601 0.20592 0.36954 1.13275 0.85884 0.98967 0.93392 1.15259 1.09994 1.03737 0.33775 0.29286 0.37284 1.15917 0.83107 0.81801 0.72163 0.94861 0.98500 1.13980 0.05009 0.11017 0.36559 1.15920 0.83098 0.82900 0.73116 0.98282 1.00146 1.10546 0.10791 0.13364 0.38447 1.15981 0.83023 0.88749 0.77977 1.01141 1.01154 0.88551 0.05271 0.17190 0.27489 1.15967 0.83042 0.87736 0.73671 1.08485 0.95750 0.91054 0.19529 0.06235 0.30422 1.15973 0.83031 0.88363 0.75189 1.08555 0.95099 0.90292 0.17903 0.04668 0.27850 1.15967 0.83046 0.89389 0.65249 0.99885 0.94583 0.96100 0.17535 0.05886 0.30308 1.17438 0.81406 0.77277 0.26260 0.88495 0.87129 0.79896 0.00960 0.00291 0.16714 1.17421 0.81395 0.74747 0.42004 0.91606 0.84511 0.87258 -0.01048 0.08273 0.22685 1.17427 0.81416 0.72933 0.67469 0.99014 0.76252 0.90338 0.20713 0.06134 0.14386 1.17424 0.81420 0.72964 0.65283 0.82526 0.93326 0.90419 0.06579 0.18708 0.12211 1.17429 0.81400 0.76506 0.29155 0.86075 0.88398 0.84182 0.06183 -0.00758 0.18372 1.17439 0.81402 0.76834 0.31714 0.80677 0.96033 0.80411 -0.07502 -0.23756 0.19259 1.17436 0.81416 0.77718 0.44058 0.87851 0.86675 0.83646 0.12729 0.13062 0.20382 1.17443 0.81427 0.74326 0.59378 0.74650 0.90784 0.92420 0.07593 0.13758 0.16407 1.17446 0.81424 0.74797 0.60862 0.87181 0.76251 0.93497 0.13928 0.07868 0.16868 1.17431 0.81395 0.74485 0.59295 0.91152 0.92714 0.80002 0.11099 0.21240 0.25954 1.17443 0.81387 0.76047 0.39898 0.92214 0.90456 0.73694 -0.08716 -0.20683 0.17898 1.17433 0.81400 0.75078 0.58926 0.94464 0.92706 0.76250 0.03823 0.11498 0.22139 1.17436 0.81388 0.75869 0.43172 0.77555 0.94114 0.86127 -0.03996 -0.14889 0.21784 1.17445 0.81419 0.78298 0.47057 0.84371 0.94550 0.77238 0.22050 0.15985 0.20075 1.17438 0.81397 0.75441 0.58712 0.92752 0.95164 0.73574 0.10650 0.13168 0.21702 1.17418 0.81428 0.72616 0.72244 0.92836 0.86714 0.93939 0.18260 0.17730 0.24428 0.50438 0.20082 0.51135 0.24235 0.50136 0.21609 0.50483 0.21205 0.51384 0.22204 0.51462 0.27392 0.51399 0.29313 0.51291 0.26689 0.51389 0.27079 0.51640 0.24984 0.50139 0.16670 0.51605 0.23629 0.50546 0.20403 0.50356 0.23749 0.50381 0.24021 0.51346 0.27496 0.46280 0.15996 0.48289 0.14583 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O O O N N N N 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 -0.460423 -0.509373 -0.211510 -0.208523 -0.129136 -0.266107 -0.065258 -0.118898 -0.069230 0.020529 0.241354 -0.088493 -0.460813 -0.408608 0.130586 0.474899 -0.249736 -0.281852 -0.301221 -0.547666 0.403634 -0.337164 0.214398 -0.384868 -0.399970 -0.776143 0.294807 0.246295 0.282543 0.283118 0.264120 0.211464 0.192883 0.220195 0.215315 0.233759 0.331904 0.247658 0.290509 0.258954 0.255977 0.211578 0.377236 0.371277 0.00000 2.40773655e+00 3.13365144e-01 -1.33410473e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.1199 0.7965 -3.3910 7.0417 -176.2815 -150.0126 -153.3542 -32.6589 -21.1549 -3.5805 -16.3988 9.8702 6.5286 -32.6589 -21.1549 -3.5805 602.1518 3.7311 -12.6173 -26.3510 -32.7387 -154.2605 -12.0106 -5.9226 -11.6526 -18.6934 -19081.4738 -1897.5527 -425.0842 -1842.0934 -1614.8564 -458.8782 38.4807 -386.0200 85.2021 -3407.3199 -2905.4687 -410.9283 -117.1567 -152.6133 -159.7659 0 -1248.2530098 3.856E-9 8.751E-6 -12.1920721,7.3382349,4.8538373,-24.2811175,-15.7281765,-2.6619951 C01 [X(C16H18N6O4)] 2.4077366 0.3133651 -1.3341047 @ -0.000000813 0.000002126 -0.000001139 0.000019288 0.000004394 -0.000030779 0.000000711 0.000011026 -0.000001962 -0.000016090 0.000014238 0.000003453 0.000013653 -0.000005762 0.000013658 -0.000008170 -0.000011820 0.000008987 -0.000010362 -0.000002900 0.000010662 0.000003911 -0.000002839 -0.000005752 -0.000012295 0.000008802 -0.000003075 0.000005766 -0.000028811 0.000001890 -0.000012037 -0.000004736 -0.000005963 0.000008454 0.000006010 0.000000134 -0.000005300 -0.000013103 -0.000011817 -0.000026423 0.000011717 -0.000003563 -0.000006425 -0.000004540 0.000004933 0.000017341 0.000004459 0.000007797 0.000021485 0.000007883 -0.000021258 -0.000017463 0.000014872 0.000004829 -0.000016256 -0.000023640 0.000011721 -0.000010277 0.000000826 0.000004814 0.000009233 0.000009541 -0.000000464 0.000007111 -0.000000213 -0.000005217 0.000000706 0.000000837 0.000000571 -0.000003077 -0.000002104 0.000004996 -0.000001347 0.000006023 0.000006520 0.000003819 -0.000000287 -0.000004550 0.000006114 -0.000001489 0.000003563 0.000006674 -0.000002889 -0.000001984 0.000003934 0.000000753 -0.000000659 0.000008166 0.000000925 0.000004255 -0.000004309 -0.000003528 -0.000002863 0.000003993 0.000005617 -0.000001461 -0.000001761 -0.000003916 -0.000006156 0.000008619 0.000000061 0.000001595 -0.000009563 -0.000000217 0.000002761 -0.000000329 0.000001582 -0.000002497 -0.000001914 0.000000730 0.000005762 -0.000002129 0.000001205 0.000003984 -0.000000171 -0.000000141 0.000001622 -0.000002980 0.000002149 -0.000000087 0.000002419 0.000003257 -0.000000006 0.000003812 0.000002988 -0.000005868 0.000014721 -0.000011683 0.000004988 -0.000000439 0.000002599 0.000003625 340.2089999999998 AuxInfo=1/0/N:26,22,25,13,14,18,19,20,24,17,21,16,23,12,11,15,8,9,7,5,6,10,1,2,3,4/E:(4,5)(6,7)(23,24)(25,26)/CRV:2.3,3.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,19.2,25.1,26.1/rA:44OOO1O1NNN2N2N2NC3C3CCC3C3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3s4;s5s8;s7s11;s5;s5;s6s9s12;s6;s6s7;s1s13;s2s14;s16;s20;s16;s10s21;s8s9;s22s23;s21;s13;s13;s14;s14;s17;s18;s18;s19;s19;s20;s22;s24;s25;s26;s26;s26;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000264763 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C16H18N6O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 340.2089999999998 0 1 AuxInfo=1/0/N:26,22,25,13,14,18,19,20,24,17,21,16,23,12,11,15,8,9,7,5,6,10,1,2,3,4/E:(4,5)(6,7)(23,24)(25,26)/CRV:2.3,3.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,19.2,25.1,26.1/rA:44OOO1O1NNN2N2N2NC3C3CCC3C3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3s4;s5s8;s7s11;s5;s5;s6s9s12;s6;s6s7;s1s13;s2s14;s16;s20;s16;s10s21;s8s9;s22s23;s21;s13;s13;s14;s14;s17;s18;s18;s19;s19;s20;s22;s24;s25;s26;s26;s26;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8373.inp" -scrdir="/scratch/" chk=000264763-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000264763 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 16 16 16 16 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000269 0.000054 0.106203 0.026055 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.023176e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2217.6001426061 296 696 296 94 94 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.2089999999998 AuxInfo=1/0/N:26,22,25,13,14,18,19,20,24,17,21,16,23,12,11,15,8,9,7,5,6,10,1,2,3,4/E:(4,5)(6,7)(23,24)(25,26)/CRV:2.3,3.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,19.2,25.1,26.1/rA:44OOO1O1NNN2N2N2NC3C3CCC3C3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3s4;s5s8;s7s11;s5;s5;s6s9s12;s6;s6s7;s1s13;s2s14;s16;s20;s16;s10s21;s8s9;s22s23;s21;s13;s13;s14;s14;s17;s18;s18;s19;s19;s20;s22;s24;s25;s26;s26;s26;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.747844 0.000000 13.592012 13.867839 0.000000 13.706659 14.215798 2.273682 0.000000 3.131014 3.126757 10.895971 11.266646 0.000000 7.321455 7.741264 6.382263 6.500884 4.776355 0.000000 5.320797 5.904041 8.648932 8.553615 3.210888 2.297277 0.000000 5.267841 5.008117 9.372309 10.154093 2.363948 4.108968 3.787221 0.000000 7.197570 7.208355 6.925417 7.787207 4.271350 2.496705 3.646087 2.447347 0.000000 12.987188 13.388771 1.293834 1.294051 10.415271 5.723825 7.908909 9.127393 6.714125 0.000000 4.391410 4.416971 9.564380 10.038426 1.375766 3.619854 2.619289 1.387283 2.899153 9.134823 0.000000 5.212732 5.514881 8.487062 8.762157 2.508218 2.268209 1.414503 2.407558 2.492082 7.937502 1.442166 0.000000 2.533452 3.038208 11.463340 11.550826 1.487818 5.111826 3.033595 3.756593 5.282332 10.833554 2.510644 3.018125 0.000000 3.025860 2.463532 11.956670 12.504108 1.486833 6.079483 4.687412 2.746431 5.097710 11.581831 2.469873 3.841499 2.553942 0.000000 6.551948 6.777118 7.146066 7.607757 3.751478 1.417659 2.327903 2.711273 1.363716 6.688832 2.445992 1.426528 4.437136 4.901264 0.000000 8.726621 9.146553 4.985347 5.095605 6.171666 1.430179 3.665895 5.231726 3.134592 4.293865 4.955254 3.669781 6.540954 7.424443 2.560892 0.000000 6.613059 7.212326 7.479212 7.250778 4.446780 1.414459 1.334191 4.522482 3.589254 6.663621 3.611226 2.184927 4.367588 5.891813 2.255144 2.538332 0.000000 1.464111 3.385912 12.394339 12.382266 2.552935 6.071324 3.979639 4.746344 6.312366 11.719891 3.611049 4.101569 1.544471 3.160308 5.474782 7.467994 5.246752 0.000000 3.474541 1.486595 12.938281 13.487780 2.540382 7.076295 5.575811 3.841296 6.147463 12.570675 3.581083 4.861830 3.157052 1.532426 5.945016 8.424843 6.807220 3.869431 0.000000 9.473581 10.091476 4.795434 4.283197 7.176565 2.465158 4.297264 6.515458 4.527415 3.803878 6.071724 4.687851 7.313807 8.518073 3.809695 1.417579 2.985751 8.122280 9.511764 0.000000 10.875065 11.472228 3.694520 2.877067 8.540987 3.779011 5.709187 7.707125 5.529291 2.549412 7.387639 6.038468 8.723491 9.849387 5.034680 2.484272 4.396165 9.528306 10.844612 1.414899 0.000000 9.545113 9.758418 4.117229 4.836192 6.781255 2.473628 4.754758 5.370268 2.970351 3.766318 5.453582 4.396428 7.399130 7.866679 3.035390 1.419825 3.802222 8.395509 8.855375 2.452888 2.882281 0.000000 11.514032 11.931699 2.380912 2.394779 8.956662 4.244486 6.430543 7.762714 5.394528 1.481929 7.693848 6.469175 9.352769 10.151608 5.251009 2.814548 5.196803 10.244028 11.145888 2.416492 1.428519 2.450003 0.000000 6.537097 6.338228 8.181407 9.139770 3.612131 3.633015 4.106137 1.355649 1.367089 8.043959 2.378565 2.718788 4.887657 4.099649 2.258521 4.467966 4.451008 5.892408 5.141414 5.841396 6.887992 4.317731 6.750209 0.000000 10.913424 11.153873 2.717882 3.638812 8.180184 3.742315 6.034142 6.724424 4.291743 2.460036 6.852332 5.779593 8.769902 9.258975 4.431588 2.428774 4.959499 9.739349 10.242973 2.798213 2.481870 1.400131 1.415798 5.604234 0.000000 11.724421 12.482553 4.387857 2.739432 9.624556 4.975940 6.603772 9.021499 6.949770 3.099598 8.566919 7.165055 9.625054 10.995462 6.321462 3.844851 5.276756 10.322168 11.980806 2.515358 1.516277 4.396558 2.617451 8.291905 3.905495 0.000000 3.449130 4.058043 10.706416 10.650708 2.113134 4.328075 2.099851 3.958066 4.969103 10.000637 2.579323 2.509692 1.101258 3.463711 3.911456 5.735435 3.408549 2.162512 4.114604 6.388890 7.801776 6.719682 8.520976 4.865895 8.051389 8.633871 0.000000 2.754888 2.415275 12.137439 12.222017 2.110490 5.829850 3.750203 4.350467 5.974062 11.512157 3.214697 3.779644 1.106067 2.802309 5.167435 7.245840 5.053479 2.167544 2.819686 8.014942 9.414880 8.080447 10.039015 5.519765 9.447026 10.303369 1.790885 0.000000 4.027745 3.398161 11.520814 12.255393 2.083158 6.006498 5.010661 2.149277 4.595529 11.256668 2.469788 3.909950 3.443392 1.102266 4.693613 7.253539 6.077450 4.115635 2.150423 8.456051 9.720323 7.503778 9.871686 3.419139 8.867695 10.961168 4.195844 3.772203 0.000000 2.360358 2.610816 12.589993 13.081470 2.122504 6.671135 5.180244 3.490806 5.780518 12.187084 3.171758 4.453185 2.825389 1.104692 5.547360 8.020969 6.406714 2.844623 2.165046 9.049674 10.392964 8.522586 10.751979 4.804160 9.905940 11.483942 3.812133 3.189807 1.799712 0.000000 7.236542 7.947767 7.502323 6.946861 5.349540 2.198779 2.139043 5.601140 4.590533 6.544133 4.636587 3.236678 5.044044 6.823038 3.295279 2.857464 1.085223 5.808994 7.677737 2.768424 4.102831 4.246594 5.140979 5.521222 5.196405 4.706001 3.993932 5.663980 7.088524 7.293562 0.000000 2.070119 4.259556 11.936014 11.931251 2.798253 5.760820 3.874385 4.613037 5.994522 11.269488 3.560343 3.940794 2.192526 3.462006 5.189601 7.098686 5.027336 1.104750 4.502475 7.729779 9.106908 8.015333 9.812516 5.640311 9.326565 9.894983 2.548713 3.091528 4.225887 3.020609 5.609052 0.000000 2.120744 3.978335 12.762313 12.559098 3.464470 6.430870 4.212037 5.679230 7.034977 11.995666 4.438398 4.669593 2.148250 4.185345 6.050198 7.795433 5.406653 1.112659 4.699395 8.283590 9.683736 8.850178 10.526331 6.762370 10.153692 10.337749 2.394826 2.502713 5.171156 3.917064 5.775811 1.794440 0.000000 4.294477 2.135238 12.479634 13.046072 2.729814 6.754830 5.374568 3.759172 5.861390 12.126757 3.514778 4.664411 3.352276 2.186507 5.662554 8.058670 6.528702 4.410354 1.107756 9.159992 10.460633 8.445755 10.723540 4.939191 9.810449 11.615555 4.113044 2.869455 2.577704 3.087082 7.386443 5.085292 5.139236 0.000000 4.118686 2.128510 13.582203 14.266157 3.454345 7.923727 6.569870 4.332256 6.722124 13.295768 4.369958 5.735947 4.203961 2.151951 6.704858 9.230877 7.770204 4.752590 1.108669 10.381989 11.685765 9.544206 11.897829 5.576338 10.915993 12.875497 5.182968 3.908067 2.381874 2.549057 8.681612 5.302068 5.625671 1.808113 0.000000 9.089305 9.875257 5.770533 4.953070 7.061330 2.699066 3.975171 6.761427 5.061268 4.686828 6.105838 4.674716 6.981189 8.473634 4.102251 2.183951 2.666899 7.682057 9.450774 1.093641 2.146775 3.446728 3.401370 6.285343 3.891466 2.654389 5.985589 7.676916 8.549500 8.938402 2.105259 7.305080 7.712752 9.144675 10.384289 0.000000 9.208565 9.248585 4.760389 5.791945 6.316656 2.698774 4.797109 4.631889 2.200732 4.639333 4.950191 4.127248 7.124831 7.258304 2.709444 2.177070 4.103158 8.173746 8.228492 3.440214 3.974089 1.092080 3.447344 3.459045 2.179494 5.487760 6.582671 7.783161 6.780190 7.954468 4.766257 7.820272 8.745341 7.816500 8.831473 4.347207 0.000000 7.269703 6.920684 8.343190 9.540390 4.445859 4.556553 5.199083 2.081957 2.092217 8.372152 3.343885 3.812517 5.815652 4.642286 3.253404 5.195596 5.490320 6.772603 5.604138 6.594775 7.512649 4.776591 7.187907 1.094107 5.928475 8.966790 5.892445 6.396671 3.766682 5.317364 6.546341 6.508014 7.700923 5.416319 5.845362 7.146150 3.784841 0.000000 11.636638 11.755359 2.318093 3.903524 8.814247 4.639920 6.924665 7.142022 4.706710 2.614850 7.455133 6.515436 9.528668 9.784071 5.114823 3.428762 5.929740 10.529965 10.747249 3.890422 3.455520 2.171760 2.160676 5.915202 1.092668 4.775241 8.880520 10.188534 9.288329 10.456311 6.239984 10.115108 11.012865 10.295188 11.340647 4.983479 2.528478 6.046161 0.000000 12.483987 13.086789 4.393896 2.508960 10.308220 5.651466 7.266082 9.700090 7.600698 3.128301 9.251954 7.846343 10.289536 11.687189 6.996356 4.499455 5.937506 11.073008 12.584062 3.246536 2.177385 4.932372 2.973411 8.951209 4.303740 1.103364 9.278919 10.888531 11.655306 12.239598 5.323764 10.721679 11.057090 12.139604 13.488662 3.416866 6.011614 9.605729 5.066900 0.000000 12.359057 13.255712 4.290149 2.501133 10.326944 5.698085 7.376324 9.638973 7.518087 3.064343 9.247779 7.877424 10.368238 11.666630 6.984428 4.524997 6.070934 10.973970 12.732603 3.277394 2.180825 4.928405 2.939533 8.856226 4.273867 1.103290 9.403420 11.110724 11.593349 12.097308 5.547715 10.458810 11.011506 12.423521 13.599826 3.455215 6.000204 9.471744 5.020747 1.756292 0.000000 11.171271 12.057034 5.453685 3.831888 9.286118 4.868032 6.162665 8.950349 7.078565 4.174429 8.339650 6.910927 9.130639 10.703828 6.264467 3.990287 4.874752 9.739761 11.676708 2.572845 2.160314 4.848157 3.500808 8.370331 4.639693 1.103325 8.102270 9.801818 10.775593 11.139301 4.140391 9.328376 9.658583 11.352281 12.618626 2.236782 5.910674 9.145220 5.606221 1.796073 1.795593 0.000000 1.003185 1.795495 13.845379 14.022707 3.072819 7.558645 5.547973 5.255516 7.320187 13.272010 4.434982 5.369682 2.544167 2.753636 6.724062 8.983920 6.876674 2.029276 2.764700 9.793545 11.200808 9.751293 11.794968 6.580190 11.139408 12.097616 3.571704 2.380467 3.819459 2.303049 7.530022 2.866750 2.608638 3.571117 3.415449 9.450214 9.359200 7.275984 11.831539 12.799128 12.791787 11.573736 0.000000 3.557201 0.987597 14.632027 14.995639 4.044720 8.561236 6.733569 5.804559 8.003916 14.166772 5.283417 6.367690 3.923065 3.328644 7.604291 9.953549 8.025622 4.275004 2.056621 10.900814 12.272587 10.540748 12.718895 7.109775 11.928227 13.281026 4.885023 3.145902 4.150252 3.502651 8.733266 5.196175 4.742712 2.470898 2.373951 10.687487 10.012319 7.636490 12.508809 13.841999 14.086327 12.856572 2.559768 0.000000 C16H18N6O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.2089999999998 AuxInfo=1/0/N:26,22,25,13,14,18,19,20,24,17,21,16,23,12,11,15,8,9,7,5,6,10,1,2,3,4/E:(4,5)(6,7)(23,24)(25,26)/CRV:2.3,3.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,19.2,25.1,26.1/rA:44OOO1O1NNN2N2N2NC3C3CCC3C3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3s4;s5s8;s7s11;s5;s5;s6s9s12;s6;s6s7;s1s13;s2s14;s16;s20;s16;s10s21;s8s9;s22s23;s21;s13;s13;s14;s14;s17;s18;s18;s19;s19;s20;s22;s24;s25;s26;s26;s26;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6564345 0.0702938 0.0648905 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= 18528 NPrTT= 95866 LenC2= 14210 LenP2D= 44246. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 3.57D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 274 274 275 276 276 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1247.75564721023 -1247.81453757056 -0.058890360331 -1245.86900390463 1.945533665929 -1247.92289459785 -2.053890693226 -1247.94947070138 -0.026576103523 -1248.07077211865 -0.121301417274 -1248.14300760330 -0.072235484653 -1248.23284213968 -0.089834536372 -1248.24968977182 -0.016847632141 -1248.25229216345 -0.002602391634 -1248.25280253139 -0.000510367941 -1248.25288557195 -0.000083040559 -1248.25290060729 -0.000015035339 -1248.25296201524 -0.000061407954 -1248.25295662509 0.000005390154 -1248.25296002891 -0.000003403823 -1248.25294945259 0.000010576321 -1248.25297191146 -0.000022458871 -1248.25297283009 -0.000000918625 -1248.25297284555 -0.000000015463 -1248.25297284600 -0.000000000455 -1248.25297284635 -0.000000000345 -1248.25297284631 0.000000000038 -1248.25297285 23 1.242683968551e+03 -7.348925020965e+03 2.640387936962e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 285526 IEndB= 285526 NGot= 939524096 MDV= 939343123 LenX= 939343123 LenY= 939255066 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523356 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 640000000 NMat= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.90D-14 1.00D-09 XBig12= 1.29D+03 2.12D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.90D-14 1.00D-09 XBig12= 7.36D+02 8.87D+00. 132 vectors produced by pass 2 Test12= 1.90D-14 1.00D-09 XBig12= 2.64D+00 1.31D-01. 132 vectors produced by pass 3 Test12= 1.90D-14 1.00D-09 XBig12= 2.24D-03 3.99D-03. 104 vectors produced by pass 4 Test12= 1.90D-14 1.00D-09 XBig12= 3.98D-07 4.79D-05. 22 vectors produced by pass 5 Test12= 1.90D-14 1.00D-09 XBig12= 3.19D-11 8.20D-07. 2 vectors produced by pass 6 Test12= 1.90D-14 1.00D-09 XBig12= 6.61D-15 8.68D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 656 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 271.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 457.819 4.390 239.746 -2.711 8.788 117.607 793.079 -3.377 558.697 -1.722 38.546 192.348 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6081.200S Tue Mar 6 03:22:29 2018 -18.79898 -18.79672 -18.79557 -18.73330 -14.20919 -14.09830 -14.05091 -14.02608 -14.01448 -14.00863 -10.00654 -9.99635 -9.99364 -9.98880 -9.97828 -9.97494 -9.97483 -9.96261 -9.95831 -9.94137 -9.93946 -9.93937 -9.93776 -9.93054 -9.93011 -9.90848 -1.10595 -0.97814 -0.96044 -0.94913 -0.92187 -0.90511 -0.88541 -0.86238 -0.82161 -0.81134 -0.74560 -0.73296 -0.72767 -0.70695 -0.68021 -0.66893 -0.64325 -0.62429 -0.61040 -0.58993 -0.58030 -0.56922 -0.56608 -0.52780 -0.51733 -0.49989 -0.49387 -0.48964 -0.48316 -0.46726 -0.46326 -0.45702 -0.44443 -0.44270 -0.43416 -0.42899 -0.42119 -0.41568 -0.40947 -0.40186 -0.40027 -0.39235 -0.39039 -0.38582 -0.38050 -0.37293 -0.35921 -0.35297 -0.35117 -0.34665 -0.33929 -0.33664 -0.32944 -0.31679 -0.29386 -0.27402 -0.26619 -0.26482 -0.25725 -0.25502 -0.25324 -0.25263 -0.24401 -0.23858 -0.23298 -0.21512 -0.20885 -0.19113 -0.13670 -0.08343 -0.06811 -0.06313 -0.04348 -0.01472 0.00518 0.04814 0.06543 0.07132 0.07427 0.07881 0.08357 0.08644 0.09079 0.09576 0.09788 0.10256 0.11092 0.11256 0.11414 0.12215 0.12879 0.13168 0.14129 0.14336 0.14515 0.15490 0.15802 0.15985 0.16471 0.17094 0.17670 0.18087 0.19092 0.19211 0.19739 0.20159 0.20597 0.21375 0.21706 0.22669 0.23093 0.23208 0.23576 0.23815 0.23948 0.24626 0.25175 0.25756 0.26497 0.26912 0.27235 0.27690 0.28176 0.28604 0.29477 0.29766 0.30357 0.30902 0.31545 0.31701 0.32310 0.32870 0.33348 0.33481 0.34010 0.34598 0.35070 0.35527 0.35746 0.36059 0.36646 0.37209 0.37676 0.38708 0.39280 0.39750 0.40095 0.40492 0.41334 0.41716 0.43253 0.43665 0.44470 0.45876 0.47147 0.47635 0.48256 0.49362 0.49893 0.50382 0.51169 0.51697 0.54319 0.55060 0.55825 0.55904 0.57377 0.58223 0.59268 0.60085 0.61452 0.62184 0.62570 0.63367 0.64795 0.67176 0.67452 0.67675 0.67790 0.68312 0.69587 0.71160 0.71583 0.73631 0.74055 0.74724 0.77046 0.77954 0.78499 0.80066 0.82216 0.82366 0.83557 0.85233 0.85861 0.87097 0.87673 0.88352 0.90314 0.90459 0.91934 0.92502 0.93657 0.95953 0.96573 0.98146 0.99328 1.00375 1.01285 1.01504 1.05205 1.06434 1.07999 1.08292 1.08575 1.09068 1.10726 1.11093 1.11973 1.12119 1.14834 1.15235 1.16264 1.16531 1.18700 1.22200 1.22693 1.27986 1.29689 1.31194 1.31459 1.33695 1.38296 1.40638 1.41402 1.45448 1.46164 1.49163 1.51085 1.56124 1.57575 1.60696 1.75111 1.75629 22.26059 22.36269 22.45074 22.47270 22.48757 22.50566 22.53662 22.55813 22.59179 22.60456 22.62043 22.62919 22.63416 22.70683 22.71782 22.76273 31.34613 31.46647 31.48809 31.51862 31.54340 31.57167 41.43391 41.45745 41.53432 41.55955 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O O O N N N N 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 -0.460404 -0.509360 -0.211515 -0.208543 -0.128978 -0.266163 -0.065321 -0.118833 -0.069172 0.020476 0.241275 -0.088490 -0.460866 -0.408737 0.130571 0.474989 -0.249667 -0.281936 -0.301134 -0.547722 0.403465 -0.337214 0.214724 -0.384863 -0.400094 -0.776131 0.294830 0.246309 0.282549 0.283125 0.264165 0.211486 0.192886 0.220173 0.215305 0.233784 0.331870 0.247632 0.290539 0.258945 0.255969 0.211576 0.377227 0.371271 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 20 21 22 23 24 25 26 O O O O N N N N N N C C C C C C C C C C C C C C C C -0.083177 -0.138089 -0.211515 -0.208543 -0.128978 -0.266163 -0.065321 -0.118833 -0.069172 0.020476 0.241275 -0.088490 0.080273 0.156936 0.130571 0.474989 0.014498 0.122437 0.134345 -0.313938 0.403465 -0.005344 0.214724 -0.137231 -0.109555 -0.049641 0.00000 -2.37056052e+00 3.71237063e-01 1.38468766e+00 4.57819363e+02 4.39026087e+00 2.39746115e+02 -2.71139004e+00 8.78756553e+00 1.17606724e+02 -10.3218 -8.9757 -2.0979 0.0002 0.0008 0.0011 5.1145 14.9128 19.0705 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -8.0720 12.8261 18.9801 30.1196 46.7183 63.4452 80.7245 110.7041 131.0344 138.0008 154.8631 161.8839 194.1382 198.0704 219.9447 224.1489 239.8848 252.9438 257.2323 271.9349 281.9436 297.4409 308.4975 341.0399 343.4937 391.6759 411.8703 441.6739 447.7692 474.4318 514.5819 524.5815 540.8354 546.0116 563.9085 578.9886 594.0200 621.6076 639.8565 664.1826 668.4765 674.8788 688.1442 694.4703 731.6232 765.2909 776.4134 781.7844 801.6204 840.1404 850.1202 865.1847 867.8050 881.4162 882.0783 901.9310 931.1603 974.6168 986.2887 1009.2175 1012.4690 1027.7772 1041.7323 1048.4001 1059.7985 1069.1501 1075.4653 1096.2943 1103.1626 1141.6537 1167.8134 1169.1628 1198.6796 1205.1008 1207.9425 1211.6999 1217.8499 1253.0552 1272.1963 1283.4579 1291.9065 1296.5705 1309.8317 1344.0147 1351.0176 1356.0235 1364.1336 1371.3087 1383.4123 1389.4835 1393.6563 1405.8887 1408.4655 1415.9156 1428.0617 1441.8456 1452.2117 1454.6454 1466.4814 1469.8035 1471.9517 1472.8170 1478.9217 1492.7026 1520.0259 1575.6986 1580.8847 1619.1066 2942.1306 2972.4702 2997.2746 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