Gaussian 09 GINC-KIMIK2033 CBGUSER 000145219 EM64L-G09RevD.01 2-Oct-2017 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 192.17119999999994 0 1 AuxInfo=1/0/N:15,14,13,16,3,4,5,6,9,7,10,8,11,12,1,2/E:(1,4)(2,3)(5,6,7,8)(9,11)(10,12)(13,14)(15,16)/CRV:1.3,4.3,13.3,14.3/rA:40CCCCCCCCCCC3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s1;s2;s7;s8;s9;s10;s11;s12;s11s14;s12s13;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31606.inp" -scrdir="/scratch/" chk=000145219.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 000145219 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 16 3 4 7 17 5 6 8 18 5 19 20 6 21 22 23 24 25 26 9 27 28 10 29 30 11 31 32 12 33 34 13 15 14 16 16 35 36 15 37 38 39 40 1.5465 1.5382 1.5531 1.1264 1.5358 1.5422 1.5553 1.121 1.5325 1.1081 1.1059 1.5319 1.107 1.1086 1.1033 1.1053 1.1057 1.1022 1.5423 1.1096 1.1101 1.5474 1.1082 1.1088 1.5003 1.1106 1.1099 1.4985 1.1102 1.109 1.5237 1.3454 1.5217 1.3461 1.509 1.1095 1.1039 1.5065 1.1096 1.1041 1.0823 1.081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 3 3 3 4 4 7 5 5 5 6 6 8 1 1 1 5 5 19 1 1 1 6 6 21 2 2 2 3 3 23 2 2 2 4 4 25 1 1 1 9 9 27 2 2 2 10 10 29 7 7 7 11 11 31 8 8 8 12 12 33 9 9 13 10 10 14 11 11 11 16 16 35 12 12 12 15 15 37 11 11 14 12 12 13 1 1 1 1 1 1 2 2 2 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 9 9 9 10 10 10 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 4 7 17 7 17 17 6 8 18 8 18 18 5 19 20 19 20 20 6 21 22 21 22 22 3 23 24 23 24 24 4 25 26 25 26 26 9 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 12 33 34 33 34 34 13 15 15 14 16 16 16 35 36 35 36 36 15 37 38 37 38 38 14 39 39 13 40 40 109.278 113.5483 105.5001 117.712 105.513 104.0964 111.2921 113.3175 107.3693 111.22 107.0335 106.1988 114.3692 108.1877 109.8278 109.0864 109.21 105.8037 114.7053 109.6235 108.1195 109.0873 109.031 105.9041 112.7238 109.786 109.6167 108.6517 109.7407 106.1025 114.5239 109.3944 109.3563 109.2289 107.8183 106.1818 120.7367 108.1998 106.7378 108.5448 106.597 104.9373 120.1359 108.0028 107.4352 108.0932 106.7482 105.5307 114.2562 108.5594 109.12 109.233 109.8029 105.4958 113.9135 108.2751 108.7483 109.9468 110.1672 105.4245 118.6496 123.762 117.2829 118.5075 123.6164 117.3686 107.1373 109.3012 112.3666 111.1539 110.9153 106.0132 106.744 109.4499 112.4482 111.1847 111.106 105.9675 118.4269 123.887 117.1416 118.1284 123.9971 117.2645 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 4 4 4 7 7 7 17 17 17 3 3 3 7 7 7 17 17 17 3 3 3 4 4 4 17 17 17 6 6 6 8 8 8 18 18 18 5 5 5 8 8 8 18 18 18 5 5 5 6 6 6 18 18 18 1 1 1 19 19 19 20 20 20 1 1 1 21 21 21 22 22 22 1 1 1 27 27 27 28 28 28 2 2 2 29 29 29 30 30 30 7 7 31 31 32 32 8 8 33 33 34 34 9 9 9 15 15 15 9 9 13 13 10 10 10 16 16 16 10 10 14 14 11 11 35 35 36 36 12 12 37 37 38 38 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 5 19 20 5 19 20 5 19 20 6 21 22 6 21 22 6 21 22 9 27 28 9 27 28 9 27 28 3 23 24 3 23 24 3 23 24 4 25 26 4 25 26 4 25 26 10 29 30 10 29 30 10 29 30 2 23 24 2 23 24 2 23 24 2 25 26 2 25 26 2 25 26 11 31 32 11 31 32 11 31 32 12 33 34 12 33 34 12 33 34 13 15 13 15 13 15 14 16 14 16 14 16 16 35 36 16 35 36 14 39 14 39 15 37 38 15 37 38 13 40 13 40 12 40 12 40 12 40 11 39 11 39 11 39 52.4561 -69.3252 175.6385 -81.161 157.0577 42.0214 165.4751 43.6939 -71.3425 -49.7088 -172.8144 72.1755 81.7298 -41.3759 -156.3859 -162.7194 74.175 -40.8351 113.9152 -11.8886 -124.3596 -15.5589 -141.3626 106.1664 -131.8795 102.3167 -10.1543 49.9165 -71.3582 172.4652 176.1445 54.8697 -61.3068 -66.9115 171.8137 55.6372 -47.9948 -170.9777 73.1207 -175.3709 61.6462 -54.2554 69.038 -53.945 -169.8465 -33.9286 -158.417 88.1825 92.3376 -32.1508 -145.5513 -151.5571 83.9545 -29.4459 -54.3148 67.6029 -176.7939 66.9725 -171.1098 -55.5066 -177.8299 -55.9123 59.6909 49.5714 172.6436 -72.387 172.9643 -63.9635 51.006 -71.8157 51.2565 166.2259 -82.9296 154.9015 40.4028 42.7148 -79.4541 166.0472 155.277 33.1081 -81.3906 -50.8379 -173.4833 72.445 73.6076 -49.0378 -163.1095 -173.2835 64.0712 -50.0006 144.7682 -28.7025 -93.4322 93.0971 21.8053 -151.6655 123.7617 -47.8399 -114.5133 73.8852 1.2539 -170.3477 -123.3041 116.1571 -1.2413 50.59 -69.9488 172.6528 158.4499 -12.8316 -15.1034 173.6152 -120.3919 119.1801 1.6923 51.7361 -68.6919 173.8203 155.3055 -15.479 -16.3848 172.8307 -33.4751 137.9346 85.8787 -102.7116 -156.4412 14.9685 -34.5539 137.317 84.7556 -103.3735 -157.4797 14.3912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 240 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 40 40 40 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= 10440 NPrTT= 51768 LenC2= 10071 LenP2D= 34268. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.14D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00216 0.00396 0.00471 0.00490 0.00706 0.00940 0.01181 0.01250 0.01402 0.01526 0.01705 0.01802 0.01889 0.02137 0.02169 0.02601 0.03074 0.03262 0.03733 0.03830 0.04002 0.04160 0.04412 0.04497 0.04586 0.04663 0.04716 0.04796 0.05004 0.05199 0.05226 0.05380 0.05456 0.05610 0.05818 0.06171 0.06930 0.06999 0.07041 0.07399 0.08021 0.08423 0.08502 0.08531 0.08828 0.08982 0.09209 0.09258 0.09465 0.09580 0.09726 0.09923 0.09991 0.10080 0.10255 0.10478 0.12259 0.12949 0.13402 0.13638 0.13944 0.15397 0.15552 0.16384 0.17231 0.19564 0.20364 0.20662 0.21051 0.21700 0.23153 0.25307 0.26513 0.26876 0.27137 0.27427 0.27526 0.27777 0.28059 0.28197 0.28696 0.28876 0.29056 0.29770 0.29931 0.30817 0.31458 0.32205 0.32299 0.32400 0.32552 0.32571 0.32585 0.32622 0.32649 0.32699 0.32716 0.32755 0.32769 0.32796 0.32855 0.32927 0.32995 0.33068 0.33140 0.33148 0.33243 0.33999 0.35072 0.35347 0.35897 0.36597 0.50482 0.55381 RFO step: Lambda=-2.30203155D-07. 1 2 0.00122078 0.00000097 0.00000071 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 2.95162 2.94018 2.99525 2.10058 2.92892 2.94615 2.97497 2.10545 2.92436 2.10046 2.09625 2.92420 2.09575 2.09960 2.07730 2.09723 2.09720 2.07630 2.95526 2.09552 2.09671 2.97216 2.09652 2.09747 2.88110 2.10101 2.09562 2.88780 2.09775 2.09177 2.91649 2.56890 2.91304 2.57082 2.89178 2.10139 2.08801 2.89129 2.10110 2.08705 2.06938 2.07123 1.88928 2.04039 1.82135 2.04307 1.84643 1.79623 1.93633 1.97899 1.86657 1.96946 1.84937 1.85315 2.02158 1.86564 1.91503 1.88871 1.91176 1.85310 1.98968 1.92953 1.87529 1.91420 1.89632 1.85314 1.97912 1.89960 1.91387 1.89537 1.90467 1.86787 1.98539 1.89735 1.90347 1.90564 1.90802 1.85981 2.13985 1.88463 1.84953 1.90118 1.83084 1.83437 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0.00231 0.00328 -0.00107 -0.00153 -0.00152 -0.00198 -0.00143 -0.00189 0.00095 0.00110 0.00084 0.00007 0.00023 -0.00004 -0.00072 -0.00037 0.00026 0.00062 -0.00031 -0.00029 -0.00027 0.00013 0.00015 0.00018 0.00070 0.00083 0.00026 0.00038 -0.00028 -0.00037 -0.00016 -0.00025 -0.00020 -0.00029 -0.00041 -0.00075 -0.00053 -0.00087 -0.00038 -0.00071 2.95148 2.94014 2.99516 2.10053 2.92870 2.94591 2.97501 2.10546 2.92435 2.10046 2.09627 2.92428 2.09578 2.09951 2.07719 2.09732 2.09733 2.07627 2.95496 2.09556 2.09673 2.97214 2.09653 2.09745 2.88083 2.10095 2.09571 2.88773 2.09777 2.09177 2.91624 2.56881 2.91294 2.57082 2.89191 2.10133 2.08810 2.89111 2.10106 2.08712 2.06935 2.07122 1.88948 2.04087 1.82111 2.04271 1.84637 1.79613 1.93675 1.97873 1.86670 1.96909 1.84937 1.85326 2.02203 1.86558 1.91491 1.88842 1.91175 1.85307 1.98981 1.92956 1.87526 1.91438 1.89595 1.85317 1.97927 1.89963 1.91372 1.89564 1.90450 1.86774 1.98535 1.89727 1.90351 1.90550 1.90825 1.85981 2.13914 1.88497 1.84953 1.90130 1.83110 1.83446 2.08591 1.88060 1.89353 1.89309 1.85056 1.84664 2.04339 1.86671 1.89819 1.92485 1.88813 1.83098 2.00055 1.86603 1.90015 1.94637 1.89818 1.84589 2.08696 2.17060 2.01423 2.09737 2.15236 2.01148 1.88337 1.90096 1.95168 1.93559 1.93108 1.86157 1.88112 1.90169 1.95200 1.93304 1.93302 1.86339 2.06490 2.13142 2.07074 2.06593 2.12441 2.06986 0.89099 -1.21479 3.06631 -1.46161 2.71579 0.71372 2.85169 0.74591 -1.25617 -0.90838 -3.07459 1.19357 1.44327 -0.72294 -2.73796 -2.85213 1.26484 -0.75018 1.81273 -0.41713 -2.37559 -0.47074 -2.70061 1.62412 -2.48649 1.56683 -0.39163 0.83559 -1.27638 2.96912 3.07271 0.96074 -1.07694 -1.17383 2.99739 0.95971 -0.87302 -2.99993 1.26202 -3.11533 1.04094 -0.98030 1.14717 -0.97975 -3.00098 -0.58263 -2.75190 1.53958 1.63767 -0.53160 -2.52331 -2.62716 1.48676 -0.50495 -0.89013 1.22409 -3.02878 1.20329 -2.96568 -0.93536 -3.06709 -0.95287 1.07745 0.94640 3.06875 -1.18602 3.12075 -1.04008 0.98833 -1.14392 0.97843 3.00684 -1.29850 2.81596 0.84717 0.92428 -1.24445 3.06994 2.88111 0.71238 -1.25641 -0.88497 -3.05152 1.24499 1.27827 -0.88827 -2.87495 -3.02839 1.08826 -0.89842 2.52991 -0.44237 -1.61425 1.69665 0.37909 -2.59319 2.10374 -0.80333 -2.05622 1.31990 -0.02729 -2.93437 -2.10673 2.07386 0.02090 0.88027 -1.22233 3.00790 2.79159 -0.15526 -0.18704 -3.13389 -2.03072 2.15384 0.09800 0.89450 -1.20412 3.02322 2.71599 -0.19360 -0.20162 -3.11120 -0.67321 2.24375 1.40753 -1.95870 -2.81352 0.10344 -0.68791 2.26583 1.39083 -1.93861 -2.82834 0.12539 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000018 0.007459 0.001221 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.709921e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 16 3 4 7 17 5 6 8 18 5 19 20 6 21 22 23 24 25 26 9 27 28 10 29 30 11 31 32 12 33 34 13 15 14 16 16 35 36 15 37 38 39 40 1.5619 1.5559 1.585 1.1116 1.5499 1.559 1.5743 1.1142 1.5475 1.1115 1.1093 1.5474 1.109 1.1111 1.0993 1.1098 1.1098 1.0987 1.5639 1.1089 1.1095 1.5728 1.1094 1.1099 1.5246 1.1118 1.109 1.5282 1.1101 1.1069 1.5433 1.3594 1.5415 1.3604 1.5303 1.112 1.1049 1.53 1.1119 1.1044 1.0951 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 3 3 3 4 4 7 5 5 5 6 6 8 1 1 1 5 5 19 1 1 1 6 6 21 2 2 2 3 3 23 2 2 2 4 4 25 1 1 1 9 9 27 2 2 2 10 10 29 7 7 7 11 11 31 8 8 8 12 12 33 9 9 13 10 10 14 11 11 11 16 16 35 12 12 12 15 15 37 11 11 14 12 12 13 1 1 1 1 1 1 2 2 2 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 9 9 9 10 10 10 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 4 7 17 7 17 17 6 8 18 8 18 18 5 19 20 19 20 20 6 21 22 21 22 22 3 23 24 23 24 24 4 25 26 25 26 26 9 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 12 33 34 33 34 34 13 15 15 14 16 16 16 35 36 35 36 36 15 37 38 37 38 38 14 39 39 13 40 40 108.248 116.9056 104.3559 117.0594 105.7929 102.9164 110.9436 113.3879 106.9467 112.8417 105.9609 106.1779 115.828 106.8931 109.7229 108.2149 109.5356 106.1747 114.0001 110.5539 107.4461 109.6755 108.6509 106.177 113.3951 108.8392 109.6568 108.5969 109.1296 107.0211 113.7544 108.7101 109.0606 109.1852 109.3215 106.5594 122.6043 107.9814 105.9705 108.9295 104.8993 105.1018 119.5007 107.7626 108.4941 108.4751 106.0261 105.7966 117.0965 106.928 108.7505 110.2749 108.198 104.9166 114.6219 106.9341 108.8589 111.5212 108.7519 105.7589 119.5997 124.3557 115.3993 120.1693 123.3152 115.2511 107.9124 108.9041 111.8235 110.9133 110.6456 106.6546 107.7768 108.9666 111.8457 110.7537 110.751 106.759 118.3223 122.116 118.6409 118.3783 121.7103 118.5958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 4 4 4 7 7 7 17 17 17 3 3 3 7 7 7 17 17 17 3 3 3 4 4 4 17 17 17 6 6 6 8 8 8 18 18 18 5 5 5 8 8 8 18 18 18 5 5 5 6 6 6 18 18 18 1 1 1 19 19 19 20 20 20 1 1 1 21 21 21 22 22 22 1 1 1 27 27 27 28 28 28 2 2 2 29 29 29 30 30 30 7 7 31 31 32 32 8 8 33 33 34 34 9 9 9 15 15 15 9 9 13 13 10 10 10 16 16 16 10 10 14 14 11 11 35 35 36 36 12 12 37 37 38 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 15 15 15 15 15 5 19 20 5 19 20 5 19 20 6 21 22 6 21 22 6 21 22 9 27 28 9 27 28 9 27 28 3 23 24 3 23 24 3 23 24 4 25 26 4 25 26 4 25 26 10 29 30 10 29 30 10 29 30 2 23 24 2 23 24 2 23 24 2 25 26 2 25 26 2 25 26 11 31 32 11 31 32 11 31 32 12 33 34 12 33 34 12 33 34 13 15 13 15 13 15 14 16 14 16 14 16 16 35 36 16 35 36 14 39 14 39 15 37 38 15 37 38 13 40 13 40 12 40 12 40 12 40 11 39 11 39 11 51.1077 -69.5513 175.731 -83.6781 155.6628 40.9452 163.4535 42.7944 -71.9233 -52.0741 -176.1683 68.3813 82.6328 -41.4615 -156.9119 -163.4552 72.4505 -42.9999 103.8904 -23.8775 -136.0747 -26.9174 -154.6853 93.1176 -142.4292 89.8029 -22.3943 47.9262 -73.0549 170.1816 176.1242 55.1431 -61.6203 -67.1881 171.8308 55.0674 -50.0385 -171.9174 72.273 -178.5313 59.5898 -56.2198 65.6883 -56.1906 -172.0002 -33.3745 -157.6776 88.2076 93.8368 -30.4663 -144.5811 -150.5126 85.1842 -28.9306 -51.0769 70.0406 -173.6248 68.8666 -170.0159 -53.6813 -175.7968 -54.6793 61.6553 54.237 175.8523 -67.9305 178.8024 -59.5823 56.6349 -65.5415 56.0738 172.291 -74.3534 161.4106 48.6134 53.003 -71.233 175.9698 165.1053 40.8693 -71.9279 -50.7403 -174.8906 71.2805 73.2189 -50.9314 -164.7603 -173.5406 62.3091 -51.5198 144.8379 -25.5168 -92.636 97.0092 21.588 -148.7667 120.5969 -45.9396 -117.7254 75.738 -1.4821 -168.0187 -120.7607 118.7606 1.1497 50.4316 -70.0472 172.3419 159.9876 -8.8745 -10.7318 -179.5938 -116.3342 123.4227 5.6304 51.2434 -68.9998 173.2079 155.5745 -11.1397 -11.5664 -178.2807 -38.5561 128.5785 80.6543 -112.2111 -161.1912 5.9434 -39.391 129.865 79.7193 -111.0247 -162.0305 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.17119999999994 AuxInfo=1/0/N:15,14,13,16,3,4,5,6,9,7,10,8,11,12,1,2/E:(1,4)(2,3)(5,6,7,8)(9,11)(10,12)(13,14)(15,16)/CRV:1.3,4.3,13.3,14.3/rA:40CCCCCCCCCCC3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s1;s2;s7;s8;s9;s10;s11;s12;s11s14;s12s13;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.049884 0.000000 1.546519 2.554473 0.000000 1.538177 2.585732 2.515642 0.000000 2.587644 1.535788 1.532452 2.967278 0.000000 2.585009 1.542155 2.944664 1.531876 2.541052 0.000000 1.553066 4.003537 2.592858 2.645713 3.346790 3.419125 0.000000 4.483555 1.555349 3.948804 3.947855 2.582395 2.556108 5.174114 0.000000 2.690536 4.297816 3.748023 3.078379 3.998267 3.419388 1.542267 5.137409 0.000000 5.082484 2.688894 4.525855 4.847621 3.048321 3.516950 5.358463 1.547393 5.114416 0.000000 3.452523 3.975955 4.016017 3.711725 3.700789 3.416795 2.555496 4.395429 1.500282 3.997172 0.000000 4.719030 3.158613 4.527509 4.588183 3.305502 3.417904 4.589531 2.553388 4.022731 1.498501 2.714304 0.000000 4.513626 4.296827 5.098141 4.278617 4.501521 3.587329 3.878320 4.301103 2.600852 3.831652 1.523675 2.450400 0.000000 4.810538 4.008492 4.548635 5.137845 3.542507 4.317130 4.313501 3.745034 3.843639 2.595678 2.451408 1.521665 2.783485 0.000000 3.781061 3.994989 3.844712 4.348586 3.330454 3.951730 2.961861 4.283496 2.510855 3.587623 1.345384 2.430219 2.451724 1.506527 0.000000 4.749596 3.504821 4.969566 4.326127 3.982014 3.169987 4.540710 3.061279 3.622344 2.508162 2.440052 1.346077 1.509049 2.451658 2.828833 0.000000 1.126433 3.966857 2.142816 2.135804 3.494297 3.485450 2.129089 5.472157 3.424341 6.166446 4.427989 5.845206 5.519197 5.884988 4.778283 5.844624 0.000000 3.456334 1.121033 2.831976 2.881724 2.154832 2.155875 4.692838 2.156073 5.178908 3.532579 5.031804 4.225465 5.359808 5.085371 5.062164 4.552178 4.139442 0.000000 2.165535 2.851886 1.108142 2.810377 2.164942 3.349682 3.494365 4.300794 4.698235 5.137652 5.055379 5.371294 6.040687 5.538364 4.933004 5.800952 2.333497 2.675521 0.000000 2.185152 3.500252 1.105872 3.479191 2.164851 3.958645 2.714946 4.741074 4.025452 5.057994 4.283847 4.974525 5.558442 4.656185 3.867857 5.553845 2.545224 3.823522 1.765905 0.000000 2.176035 3.520990 3.478161 1.106995 3.957190 2.163597 2.784667 4.712319 2.851619 5.510905 3.737360 5.025386 4.154016 5.569517 4.656467 4.485756 2.556863 3.881906 3.831156 4.324050 0.000000 2.157703 2.927048 2.833477 1.108615 3.427740 2.164072 3.527355 4.344773 4.145623 5.478357 4.810563 5.455261 5.337285 6.082287 5.370929 5.251572 2.308373 2.781999 2.677577 3.836236 1.768350 0.000000 2.884914 2.173262 2.155721 3.402451 1.103298 2.878541 3.102635 2.790430 3.494469 2.689253 2.900204 2.565068 3.778765 2.496804 2.296802 3.365232 3.905539 3.075152 3.066683 2.453247 4.208140 4.118811 0.000000 3.530517 2.172554 2.171218 3.964021 1.105259 3.492844 4.305504 2.838855 5.036062 3.219594 4.634134 3.826945 5.407451 3.979479 4.034228 4.729815 4.292251 2.448586 2.467668 2.495499 5.001449 4.246592 1.765021 0.000000 3.518876 2.175608 3.921990 2.164460 3.488469 1.105698 4.401507 2.804604 4.259445 3.962523 4.262743 4.009948 4.105390 5.133189 4.908768 3.559211 4.267269 2.434761 4.130159 4.981741 2.514802 2.432122 3.893315 4.314286 0.000000 2.911467 2.172498 3.422428 2.143531 2.888216 1.102173 3.221260 2.743168 2.770739 3.238817 2.509513 2.711192 2.489489 3.594513 3.214641 2.213944 3.925423 3.069773 4.086106 4.271216 2.406650 3.051436 2.793460 3.895522 1.765392 0.000000 2.172463 4.223912 2.556188 3.470665 3.205851 4.011674 1.109569 5.283385 2.167544 5.244892 2.677835 4.503311 4.166671 3.907195 2.560262 4.738901 2.742636 4.958497 3.563743 2.268518 3.806329 4.302368 2.773910 3.988433 5.080047 3.780830 0.000000 2.153448 4.986209 3.323327 3.238609 4.333326 4.296416 1.110090 6.232222 2.142182 6.467145 3.431521 5.670432 4.713217 5.331652 3.906833 5.536906 2.155769 5.562741 4.047745 3.300941 3.148588 3.953869 4.168992 5.241668 5.188035 4.160716 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AuxInfo=1/0/N:15,14,13,16,3,4,5,6,9,7,10,8,11,12,1,2/E:(1,4)(2,3)(5,6,7,8)(9,11)(10,12)(13,14)(15,16)/CRV:1.3,4.3,13.3,14.3/rA:40CCCCCCCCCCC3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s1;s2;s7;s8;s9;s10;s11;s12;s11s14;s12s13;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.093879 0.000000 1.561928 2.588774 0.000000 1.555876 2.601671 2.526318 0.000000 2.634481 1.549918 1.547502 2.992583 0.000000 2.602650 1.559036 2.961961 1.547422 2.561310 0.000000 1.585017 4.111568 2.681883 2.678945 3.496702 3.453360 0.000000 4.557791 1.574287 3.997539 4.002846 2.611087 2.610456 5.326230 0.000000 2.762097 4.364793 3.792309 3.198641 4.072199 3.465246 1.563855 5.234627 0.000000 5.175337 2.718576 4.564830 4.943390 3.070936 3.595472 5.549417 1.572801 5.229442 0.000000 3.512022 4.032222 4.021010 3.838792 3.737729 3.483200 2.634789 4.488226 1.524612 4.098536 0.000000 4.829036 3.210391 4.567677 4.731621 3.336046 3.521719 4.777335 2.609921 4.133457 1.528157 2.805491 0.000000 4.618070 4.362875 5.133672 4.465130 4.538094 3.699793 3.973562 4.380570 2.651568 3.891296 1.543342 2.484226 0.000000 4.863544 4.036945 4.528133 5.232655 3.540113 4.375832 4.467586 3.809294 3.906514 2.660684 2.482423 1.541512 2.759596 0.000000 3.777593 3.980041 3.764405 4.397993 3.285463 3.957531 3.066302 4.319491 2.551792 3.644937 1.359405 2.481397 2.455540 1.530004 0.000000 4.827525 3.537246 4.988010 4.457953 3.993611 3.251159 4.648496 3.108796 3.675406 2.543559 2.485230 1.360421 1.530265 2.452794 2.845167 0.000000 1.111582 3.986118 2.129836 2.144238 3.504919 3.497217 2.129684 5.518675 3.511959 6.230541 4.487989 5.937562 5.635436 5.916177 4.762326 5.920980 0.000000 3.469515 1.114155 2.859221 2.845702 2.156451 2.151099 4.764956 2.167285 5.228204 3.555319 5.074864 4.271729 5.425848 5.105185 5.030625 4.586672 4.127843 0.000000 2.164271 2.890883 1.111516 2.800600 2.169230 3.377068 3.555229 4.349613 4.749456 5.173921 5.073783 5.418214 6.099563 5.521878 4.858254 5.837778 2.297356 2.714751 0.000000 2.199898 3.535975 1.109285 3.496331 2.184794 3.972801 2.810656 4.789020 4.046758 5.085596 4.250676 4.986641 5.549997 4.601084 3.753222 5.541732 2.538632 3.860704 1.775646 0.000000 2.205061 3.550049 3.504078 1.109024 4.014134 2.186336 2.825406 4.793595 3.056441 5.664183 3.964861 5.249309 4.454156 5.756669 4.809808 4.704792 2.570031 3.836925 3.815581 4.362600 0.000000 2.166043 2.881871 2.796524 1.111059 3.376945 2.174540 3.560997 4.332496 4.277265 5.502895 4.922250 5.546947 5.521371 6.121737 5.375487 5.362431 2.326361 2.676784 2.611419 3.811786 1.775099 0.000000 2.951434 2.170475 2.165209 3.455785 1.099261 2.895107 3.295350 2.802108 3.581289 2.695795 2.937807 2.570880 3.787832 2.484257 2.262103 3.347789 3.941405 3.063438 3.067450 2.463195 4.316957 4.101565 0.000000 3.566899 2.188872 2.179922 3.971560 1.109807 3.516281 4.466378 2.870138 5.119167 3.244145 4.682940 3.860113 5.448956 3.992427 4.007017 4.751040 4.282319 2.450721 2.450351 2.521821 5.037746 4.157994 1.776028 0.000000 3.545071 2.184551 3.954321 2.180562 3.508463 1.109792 4.422235 2.836786 4.300774 4.023563 4.329657 4.101387 4.223622 5.189793 4.919238 3.639365 4.296156 2.435972 4.179976 5.010584 2.510859 2.473147 3.902453 4.335882 0.000000 2.908390 2.180962 3.407164 2.174122 2.892829 1.098730 3.231544 2.811330 2.785176 3.339428 2.566660 2.835434 2.607219 3.662622 3.226511 2.315501 3.921852 3.062075 4.084047 4.246574 2.488549 3.079370 2.798314 3.914490 1.770284 0.000000 2.197074 4.489929 2.702691 3.552231 3.513226 4.173045 1.108904 5.626047 2.190993 5.639303 2.843076 4.871480 4.353342 4.237347 2.809149 4.998935 2.648143 5.171795 3.655055 2.393644 3.876567 4.349172 3.161920 4.314385 5.226211 3.930341 0.000000 2.170504 5.039088 3.458769 3.157287 4.492186 4.225497 1.109533 6.326331 2.137520 6.631154 3.503500 5.835852 4.761699 5.517311 4.065026 5.587645 2.179202 5.575439 4.140917 3.520367 3.012686 3.897767 4.384482 5.433208 5.076882 4.070372 1.761203 0.000000 5.005582 2.185150 4.737659 4.141597 3.508776 2.627508 5.735606 1.109432 5.444934 2.193272 4.753023 2.958379 4.332845 4.377988 4.859771 3.009910 5.954149 2.648384 5.062449 5.624264 4.739033 4.466439 3.672131 3.913610 2.439940 2.764287 6.201068 6.665509 0.000000 5.259674 2.195195 4.466528 4.736084 3.081855 3.470750 6.186875 1.109934 6.251219 2.160914 5.528122 3.513249 5.470341 4.608279 5.224276 4.156999 6.125065 2.298839 4.604545 5.219554 5.609170 4.851991 3.464992 2.954763 3.583600 3.855331 6.417709 7.175925 1.770092 0.000000 3.622567 5.471706 4.696654 4.173403 5.090309 4.555602 2.166628 6.307682 1.111807 6.185728 2.176081 4.968842 3.187134 4.538077 3.130383 4.463719 4.174181 6.329351 5.649932 4.780606 3.874322 5.214415 4.532229 6.098748 5.340846 3.848905 2.562054 2.297279 6.501233 7.332367 0.000000 2.954453 4.334017 4.184201 2.849598 4.419330 3.111358 2.188690 5.190045 1.108955 5.400324 2.147150 4.381353 2.686180 4.516267 3.369078 3.640307 3.654529 5.119602 5.001879 4.673221 2.397323 3.915873 4.098668 5.521013 3.720557 2.443963 3.098251 2.533483 5.187231 6.232372 1.760866 0.000000 6.231895 3.611079 5.646150 5.867542 4.138299 4.423398 6.597221 2.173260 6.155090 1.110080 4.953746 2.193663 4.467287 3.386394 4.558888 2.996114 7.286295 4.314336 6.195631 6.183002 6.528447 6.384437 3.802773 4.210674 4.639811 4.149872 6.714727 7.667388 2.424587 2.462551 7.078181 6.246645 0.000000 5.335169 3.061849 4.442866 5.373781 2.930136 4.207959 5.725646 2.196464 5.615734 1.106916 4.489751 2.155942 4.577643 2.674053 3.718437 3.412562 6.337190 3.794168 5.026650 4.773671 6.210483 5.874383 2.534244 2.773229 4.783882 4.055808 5.616530 6.829538 3.088643 2.418451 6.539487 5.963077 1.767762 0.000000 5.574082 5.351877 6.033582 5.546401 5.406567 4.798336 4.746137 5.214995 3.356203 4.455528 2.174977 2.955046 1.112009 2.912577 2.813667 2.189318 6.571228 6.439098 7.047940 6.319440 5.508257 6.614326 4.533399 6.237474 5.309352 3.710662 4.970139 5.482855 5.184576 6.264949 3.598861 3.531008 4.892518 5.064067 0.000000 4.767591 4.722786 5.551061 4.368668 5.116058 3.726484 4.146727 4.849572 2.723822 4.639159 2.206952 3.381032 1.104925 3.843470 3.390305 2.180572 5.697188 5.692081 6.437673 6.078924 4.101215 5.408239 4.530828 6.108681 4.047218 2.662787 4.752265 4.752048 4.594326 5.956005 3.171031 2.334665 5.160067 5.436807 1.778120 0.000000 5.819979 5.072054 5.595606 6.167724 4.651074 5.292957 5.227655 4.693819 4.440404 3.393372 2.944203 2.174071 2.903447 1.111852 2.186944 2.803328 6.861752 6.153033 6.612095 5.613362 6.576665 7.109207 3.591851 5.081989 6.030987 4.460642 4.975456 6.207706 5.131450 5.486310 4.874157 5.044536 3.856835 3.461150 2.621002 3.996428 0.000000 5.161892 4.198023 4.499005 5.681841 3.441403 4.871373 4.924915 3.944468 4.666839 2.738909 3.381646 2.205225 3.844194 1.104422 2.181297 3.388938 6.156838 5.160672 5.419337 4.418981 6.356261 6.456172 2.439879 3.591939 5.728607 4.354495 4.513732 5.993955 4.718459 4.524459 5.311670 5.357787 3.462671 2.295171 4.004336 4.912386 1.778796 0.000000 3.553863 4.251178 3.364378 4.526813 3.191938 4.373093 2.816714 4.822888 2.826415 4.261362 2.151742 3.356382 3.488346 2.268534 1.095071 3.873653 4.399175 5.188134 4.458044 3.056295 5.030067 5.416253 2.256719 3.795498 5.430575 3.848565 2.192634 3.770000 5.512160 5.611208 3.302157 3.805931 5.251347 4.095724 3.841909 4.334179 2.952737 2.450465 0.000000 5.195256 3.569034 5.426416 4.495147 4.414752 3.142325 5.229770 2.981656 4.288555 2.805179 3.353182 2.149320 2.269050 3.484474 3.866349 1.096050 6.249630 4.478612 6.137566 6.138944 4.666603 5.286377 4.000572 5.161591 3.182027 2.354527 5.738923 6.104261 2.495868 3.988610 5.119610 3.983428 3.024872 3.849945 2.961795 2.447681 3.838324 4.330093 4.851758 0.000000 0.7011119 0.5794596 0.4300173 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= 208 208 208 208 208 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 10440 NPrTT= 51768 LenC2= 10056 LenP2D= 34068. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.06D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 208 208 208 208 208 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -622.760644599036 -622.845853285777 -0.085208686742 -623.139029386719 -0.293176100942 -623.142858479071 -0.003829092352 -623.145200022041 -0.002341542970 -623.145763583567 -0.000563561526 -623.145829653860 -0.000066070293 -623.145837373519 -0.000007719658 -623.145766515045 0.000070858473 -623.145767092435 -0.000000577390 -623.145767069022 0.000000023413 -623.145767120952 -0.000000051930 -623.145767129139 -0.000000008188 -623.145767129626 -0.000000000487 -623.145767129616 0.000000000010 -623.145767129624 -0.000000000008 -623.145767130 16 6.202874337218e+02 -3.886794562935e+03 1.422766247968e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953194. IVT= 150918 IEndB= 150918 NGot= 939524096 MDV= 703135463 LenX= 703135463 LenY= 703091758 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.10981825e-01 4.79095237e-02 2.18830236e-02 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.017109430 0.004082579 -0.003689041 -0.000559972 0.004024995 0.002392996 -0.004938889 0.002988285 -0.004372898 -0.006136977 0.001226996 0.006916008 0.003953156 -0.000640616 -0.004734488 0.001748006 -0.007250822 0.003886444 -0.005580903 -0.012982201 -0.006667008 0.001294581 0.013552307 0.005093780 -0.005938711 -0.009371200 0.003343485 0.008612348 0.010404026 -0.005602136 -0.000876389 -0.009119935 0.009501774 0.011484465 0.003318898 -0.010038579 0.004420260 -0.006098899 0.000757253 0.006044062 -0.003974965 -0.001928335 0.005095048 -0.001637300 -0.008551983 0.004753666 -0.006138621 0.005807507 0.008409316 0.002197084 -0.000064899 0.001357805 -0.004151155 -0.000477390 -0.000547909 0.002111277 0.000994264 -0.001248146 -0.001238365 -0.001583007 -0.001454789 0.000397008 0.002176866 -0.001217055 0.000762136 -0.000810723 -0.001101280 0.000813862 0.001479741 -0.000358484 0.002276108 -0.002146671 0.000455216 0.001635205 0.001781814 -0.000327025 0.004087116 -0.000375930 -0.002115329 -0.001195847 0.002043458 0.000926871 -0.000093869 0.000118388 -0.000751586 0.000555191 0.001123778 0.002027042 0.001164072 -0.000066375 -0.002720503 -0.000846840 0.001202334 0.001726653 -0.001714944 -0.001230803 -0.000816706 0.003883294 0.000045833 0.000545330 -0.001716028 0.001163115 0.001098838 -0.002079797 -0.000492848 -0.001239079 0.000422804 0.000417450 0.002285045 -0.000638641 0.000506201 -0.000930757 0.000857165 0.000338697 -0.008120509 0.000460230 -0.004552322 -0.002147280 0.009669408 0.006294246 0.017109430 0.004630619 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -623.155262459899 -623.155279505636 -0.000017045737 -623.155279263678 0.000000241958 -623.155279600628 -0.000000336950 -623.155279634953 -0.000000034324 -623.155279637128 -0.000000002175 -623.155279637497 -0.000000000369 -623.155279637510 -0.000000000013 -623.155279637485 0.000000000024 -623.155279637 9 6.196158199880e+02 -3.854635287950e+03 1.407091454297e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953194. IVT= 150918 IEndB= 150918 NGot= 939524096 MDV= 703135463 LenX= 703135463 LenY= 703091758 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= 21736 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 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 -9.893874 -9.893768 -9.893037 -9.892936 -9.891720 -9.891155 -9.890142 -9.886836 -9.886729 -9.885010 -9.881117 -9.880613 -9.879228 -9.878781 -9.870289 -9.870138 -0.764355 -0.738377 -0.716226 -0.671369 -0.668059 -0.658475 -0.650094 -0.607170 -0.583641 -0.552684 -0.535786 -0.531250 -0.503739 -0.469371 -0.461932 -0.423994 -0.418187 -0.410508 -0.402043 -0.392127 -0.389036 -0.376474 -0.371611 -0.365094 -0.352286 -0.343066 -0.340019 -0.334622 -0.321422 -0.318047 -0.313253 -0.312968 -0.307858 -0.287276 -0.282381 -0.276186 -0.269015 -0.268029 -0.266562 -0.247787 -0.237300 -0.235693 -0.191971 -0.181529 -0.025573 0.003304 0.078646 0.082622 0.087801 0.100432 0.103029 0.108304 0.117972 0.124524 0.129802 0.131153 0.136700 0.140031 0.141715 0.144391 0.155522 0.161251 0.168640 0.175136 0.177034 0.178153 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57.383790 57.372427 57.382932 57.393768 57.391912 57.386544 6.196158199880D+02 PT2781.200S Mon Oct 2 22:00:48 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.016612 0.029173 -0.506817 -0.480890 -0.447495 -0.472069 -0.451232 -0.430679 -0.581191 -0.595573 0.515253 0.530520 -0.649365 -0.661295 -0.435946 -0.463526 0.191004 0.174105 0.194767 0.199083 0.187447 0.198117 0.255242 0.188651 0.192879 0.256496 0.203097 0.191832 0.197569 0.194113 0.212070 0.205018 0.208487 0.202270 0.226944 0.220576 0.229722 0.216217 0.265117 0.273697 0.00000 -9.89115 -9.89014 -9.88684 -9.88673 -9.88501 -9.88112 -9.88061 -9.87923 -9.87878 -9.87029 -9.87014 -0.76436 -0.73838 -0.71623 -0.67137 -0.66806 -0.65847 -0.65009 -0.60717 -0.58364 -0.55268 -0.53579 -0.53125 -0.50374 -0.46937 -0.46193 -0.42399 -0.41819 -0.41051 -0.40204 -0.39213 -0.38904 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6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.17438 0.81410 0.71906 0.61300 0.89865 0.83784 0.85409 0.06861 0.02088 -0.02272 1.17436 0.81411 0.72132 0.57499 0.85923 0.88100 0.85785 0.03332 0.06346 -0.00881 1.17432 0.81416 0.72142 0.65410 0.87397 0.88770 0.88391 0.14654 0.15976 0.16849 1.17430 0.81418 0.72015 0.65985 0.87585 0.89865 0.87689 0.13673 0.16742 0.13753 1.17426 0.81412 0.71934 0.66491 0.88272 0.91000 0.87572 0.09975 0.16129 0.13912 1.17428 0.81411 0.72004 0.65902 0.87959 0.90254 0.88002 0.10744 0.16488 0.16841 1.17435 0.81416 0.72310 0.65733 0.87458 0.86042 0.89815 0.14775 0.12088 0.16399 1.17435 0.81416 0.72299 0.66480 0.84507 0.88744 0.89874 0.06013 0.18356 0.17983 1.17428 0.81416 0.72127 0.69196 0.85315 0.90878 0.90323 0.11303 0.17406 0.21793 1.17429 0.81418 0.72200 0.69511 0.88784 0.86052 0.91255 0.15867 0.12172 0.22583 1.17446 0.81401 0.75259 0.39348 0.86261 0.78686 0.89823 -0.12347 0.14307 -0.18287 1.17446 0.81400 0.75225 0.39601 0.76799 0.87819 0.89961 0.18357 -0.14687 -0.20320 1.17427 0.81416 0.72123 0.71093 0.89283 0.88218 0.90240 0.20595 0.14534 0.19216 1.17427 0.81415 0.72181 0.70569 0.88916 0.89182 0.89578 0.16420 0.21823 0.17613 1.17439 0.81400 0.74093 0.55697 0.86346 0.80669 0.92786 0.14192 0.22981 0.15660 1.17439 0.81402 0.74087 0.55708 0.79378 0.86863 0.93392 0.25908 0.11634 0.16279 0.51992 0.29859 0.51734 0.31455 0.51420 0.29700 0.51507 0.29291 0.51489 0.29740 0.51407 0.29882 0.52025 0.22367 0.51555 0.30152 0.51593 0.29647 0.52016 0.22338 0.51483 0.29077 0.51657 0.29731 0.51483 0.28982 0.51528 0.29142 0.51046 0.28101 0.51397 0.28044 0.51088 0.28150 0.51563 0.28333 0.50561 0.27020 0.51468 0.26579 0.50596 0.26684 0.51495 0.26810 0.51799 0.22753 0.51758 0.22731 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 C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.022113 0.029187 -0.484375 -0.461565 -0.441226 -0.470322 -0.434714 -0.431070 -0.571856 -0.572723 0.481032 0.483987 -0.641446 -0.651218 -0.412625 -0.420907 0.181493 0.168115 0.188798 0.192020 0.187712 0.187112 0.256080 0.182933 0.187602 0.256461 0.194400 0.186119 0.195351 0.193304 0.208535 0.205586 0.207612 0.201039 0.224190 0.219527 0.227203 0.216948 0.254480 0.255107 0.00000 -2.18325172e-01 8.86527094e-02 3.31042571e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5549 0.2253 0.0841 0.6048 -100.3779 -98.4477 -96.9249 1.4799 -0.5718 -1.3470 -1.7944 0.1358 1.6586 1.4799 -0.5718 -1.3470 4.6441 -4.5944 -0.2754 4.1080 -4.2970 -3.4133 8.5805 -4.0236 4.3371 -0.7543 -2016.8842 -1584.9792 -723.6914 -33.1603 -11.3420 -23.6503 -8.6764 6.7638 8.7882 -575.9731 -460.9641 -389.5963 6.1358 4.6981 -2.4729 0 -623.1552796 3.02E-9 2.932E-5 -1.3340684,0.1009631,1.2331053,1.1002581,-0.4251406,-1.0014282 C01 [X(C16H24)] -0.2183252 0.0886527 0.0331043 @ 0.000031639 0.000031595 -0.000007060 -0.000098158 -0.000047876 -0.000023546 -0.000006586 -0.000032761 0.000024194 -0.000001685 -0.000047910 -0.000014191 0.000051930 0.000004945 0.000018600 0.000042417 0.000022570 -0.000035927 0.000038032 -0.000072607 -0.000061701 0.000014506 -0.000012550 -0.000001506 -0.000041388 0.000041711 -0.000011161 0.000024692 -0.000010552 -0.000004146 0.000038452 0.000028803 -0.000076295 -0.000038321 -0.000025314 -0.000002082 -0.000051975 -0.000091284 -0.000044549 -0.000043135 -0.000040406 0.000055162 0.000025902 0.000016041 0.000053291 0.000050882 0.000029308 -0.000001496 0.000011975 -0.000002410 -0.000021673 -0.000012628 0.000005364 0.000002063 0.000022773 0.000008961 -0.000010776 0.000012675 -0.000010507 -0.000000738 -0.000017322 -0.000004173 -0.000015230 0.000020917 0.000000301 -0.000035618 -0.000006548 0.000040200 0.000009086 -0.000000132 0.000015157 -0.000010969 -0.000022916 0.000020936 0.000027312 -0.000016416 0.000026145 -0.000004829 0.000022962 -0.000005966 -0.000007180 -0.000008355 0.000012853 -0.000009155 -0.000012582 -0.000021299 0.000004557 -0.000013756 -0.000016281 -0.000007377 0.000030145 0.000020972 0.000028404 0.000010026 0.000018600 0.000017652 -0.000020491 0.000009198 0.000047195 0.000013584 -0.000009437 0.000009659 -0.000016346 0.000039787 0.000020968 -0.000018361 0.000010891 0.000043293 -0.000007712 0.000020896 0.000031576 0.000007091 0.000017955 -0.000004531 0.000020726 0.000009862 0.000015944 -0.000036514 -0.000001718 0.000002779 192.17119999999994 AuxInfo=1/0/N:15,14,13,16,3,4,5,6,9,7,10,8,11,12,1,2/E:(1,4)(2,3)(5,6,7,8)(9,11)(10,12)(13,14)(15,16)/CRV:1.3,4.3,13.3,14.3/rA:40CCCCCCCCCCC3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s1;s2;s7;s8;s9;s10;s11;s12;s11s14;s12s13;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000145219 EM64L-G09RevD.01 2-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C16H24)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.17119999999994 0 1 AuxInfo=1/0/N:15,14,13,16,3,4,5,6,9,7,10,8,11,12,1,2/E:(1,4)(2,3)(5,6,7,8)(9,11)(10,12)(13,14)(15,16)/CRV:1.3,4.3,13.3,14.3/rA:40CCCCCCCCCCC3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s1;s2;s7;s8;s9;s10;s11;s12;s11s14;s12s13;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17795.inp" -scrdir="/scratch/" chk=000145219-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 000145219 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000633 0.000139 0.059013 0.021553 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.905270e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1204.7727103497 208 480 208 60 60 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 40 40 40 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 0 192.17119999999994 AuxInfo=1/0/N:15,14,13,16,3,4,5,6,9,7,10,8,11,12,1,2/E:(1,4)(2,3)(5,6,7,8)(9,11)(10,12)(13,14)(15,16)/CRV:1.3,4.3,13.3,14.3/rA:40CCCCCCCCCCC3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s1;s2;s7;s8;s9;s10;s11;s12;s11s14;s12s13;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.093879 0.000000 1.561928 2.588775 0.000000 1.555876 2.601672 2.526319 0.000000 2.634481 1.549919 1.547502 2.992583 0.000000 2.602649 1.559037 2.961961 1.547422 2.561310 0.000000 1.585018 4.111569 2.681883 2.678945 3.496703 3.453360 0.000000 4.557791 1.574286 3.997539 4.002846 2.611087 2.610455 5.326230 0.000000 2.762097 4.364793 3.792309 3.198640 4.072199 3.465246 1.563855 5.234627 0.000000 5.175337 2.718576 4.564831 4.943390 3.070936 3.595472 5.549418 1.572801 5.229442 0.000000 3.512022 4.032223 4.021011 3.838792 3.737729 3.483201 2.634789 4.488227 1.524612 4.098537 0.000000 4.829036 3.210391 4.567677 4.731621 3.336046 3.521718 4.777335 2.609921 4.133456 1.528157 2.805492 0.000000 4.618070 4.362875 5.133672 4.465130 4.538095 3.699794 3.973563 4.380570 2.651568 3.891296 1.543343 2.484226 0.000000 4.863544 4.036945 4.528134 5.232655 3.540113 4.375832 4.467586 3.809295 3.906514 2.660685 2.482423 1.541513 2.759596 0.000000 3.777593 3.980041 3.764406 4.397993 3.285463 3.957531 3.066302 4.319491 2.551792 3.644938 1.359405 2.481397 2.455539 1.530004 0.000000 4.827525 3.537247 4.988010 4.457953 3.993611 3.251159 4.648496 3.108796 3.675406 2.543559 2.485230 1.360420 1.530264 2.452794 2.845167 0.000000 1.111582 3.986118 2.129836 2.144239 3.504919 3.497217 2.129684 5.518675 3.511959 6.230542 4.487990 5.937562 5.635437 5.916177 4.762326 5.920980 0.000000 3.469514 1.114155 2.859221 2.845703 2.156451 2.151099 4.764956 2.167285 5.228204 3.555319 5.074864 4.271729 5.425848 5.105186 5.030626 4.586673 4.127843 0.000000 2.164271 2.890883 1.111516 2.800601 2.169230 3.377068 3.555229 4.349612 4.749456 5.173921 5.073783 5.418214 6.099564 5.521878 4.858254 5.837778 2.297356 2.714750 0.000000 2.199898 3.535975 1.109285 3.496332 2.184794 3.972801 2.810656 4.789020 4.046757 5.085597 4.250676 4.986641 5.549997 4.601084 3.753222 5.541732 2.538633 3.860704 1.775647 0.000000 2.205061 3.550050 3.504079 1.109023 4.014135 2.186337 2.825406 4.793595 3.056441 5.664183 3.964861 5.249309 4.454157 5.756670 4.809808 4.704792 2.570031 3.836925 3.815581 4.362600 0.000000 2.166043 2.881871 2.796524 1.111059 3.376945 2.174539 3.560997 4.332495 4.277265 5.502895 4.922251 5.546947 5.521372 6.121737 5.375487 5.362431 2.326361 2.676783 2.611419 3.811786 1.775099 0.000000 2.951434 2.170475 2.165209 3.455786 1.099260 2.895107 3.295351 2.802108 3.581289 2.695796 2.937808 2.570881 3.787833 2.484258 2.262104 3.347789 3.941406 3.063437 3.067450 2.463194 4.316958 4.101565 0.000000 3.566898 2.188871 2.179922 3.971560 1.109807 3.516280 4.466378 2.870138 5.119166 3.244145 4.682940 3.860113 5.448956 3.992426 4.007017 4.751040 4.282319 2.450721 2.450351 2.521821 5.037746 4.157993 1.776027 0.000000 3.545071 2.184552 3.954321 2.180562 3.508463 1.109792 4.422235 2.836786 4.300773 4.023563 4.329657 4.101386 4.223622 5.189793 4.919237 3.639365 4.296156 2.435972 4.179976 5.010583 2.510859 2.473146 3.902453 4.335881 0.000000 2.908390 2.180962 3.407165 2.174121 2.892829 1.098730 3.231544 2.811330 2.785176 3.339428 2.566660 2.835433 2.607219 3.662622 3.226510 2.315501 3.921853 3.062076 4.084047 4.246574 2.488550 3.079371 2.798315 3.914489 1.770284 0.000000 2.197075 4.489930 2.702691 3.552231 3.513225 4.173045 1.108904 5.626047 2.190993 5.639303 2.843076 4.871480 4.353342 4.237347 2.809148 4.998934 2.648144 5.171795 3.655055 2.393644 3.876567 4.349172 3.161920 4.314385 5.226210 3.930341 0.000000 2.170505 5.039089 3.458770 3.157287 4.492186 4.225498 1.109533 6.326331 2.137520 6.631155 3.503499 5.835852 4.761699 5.517311 4.065026 5.587645 2.179203 5.575439 4.140917 3.520367 3.012687 3.897768 4.384482 5.433208 5.076882 4.070373 1.761203 0.000000 5.005581 2.185150 4.737659 4.141596 3.508776 2.627508 5.735606 1.109432 5.444933 2.193272 4.753023 2.958379 4.332845 4.377988 4.859771 3.009910 5.954149 2.648384 5.062448 5.624264 4.739033 4.466439 3.672131 3.913610 2.439940 2.764287 6.201068 6.665509 0.000000 5.259674 2.195194 4.466527 4.736084 3.081855 3.470750 6.186875 1.109934 6.251218 2.160913 5.528122 3.513249 5.470341 4.608279 5.224276 4.156999 6.125065 2.298840 4.604544 5.219554 5.609170 4.851991 3.464992 2.954763 3.583600 3.855331 6.417709 7.175926 1.770092 0.000000 3.622568 5.471707 4.696655 4.173403 5.090309 4.555603 2.166628 6.307682 1.111808 6.185728 2.176081 4.968842 3.187135 4.538078 3.130383 4.463719 4.174182 6.329352 5.649933 4.780606 3.874322 5.214416 4.532230 6.098748 5.340846 3.848905 2.562054 2.297279 6.501233 7.332367 0.000000 2.954454 4.334018 4.184202 2.849597 4.419331 3.111359 2.188690 5.190046 1.108955 5.400324 2.147151 4.381353 2.686180 4.516267 3.369077 3.640307 3.654529 5.119603 5.001879 4.673222 2.397323 3.915873 4.098669 5.521013 3.720557 2.443963 3.098251 2.533483 5.187231 6.232372 1.760866 0.000000 6.231895 3.611078 5.646151 5.867542 4.138300 4.423398 6.597222 2.173261 6.155090 1.110080 4.953747 2.193663 4.467287 3.386395 4.558889 2.996115 7.286296 4.314336 6.195631 6.183002 6.528447 6.384437 3.802773 4.210674 4.639811 4.149872 6.714727 7.667389 2.424587 2.462550 7.078182 6.246646 0.000000 5.335168 3.061848 4.442866 5.373781 2.930136 4.207958 5.725646 2.196465 5.615733 1.106916 4.489751 2.155942 4.577643 2.674053 3.718437 3.412561 6.337190 3.794168 5.026650 4.773670 6.210483 5.874383 2.534243 2.773229 4.783882 4.055808 5.616529 6.829538 3.088643 2.418451 6.539487 5.963076 1.767762 0.000000 5.574082 5.351877 6.033582 5.546401 5.406567 4.798336 4.746137 5.214995 3.356203 4.455528 2.174977 2.955046 1.112009 2.912577 2.813666 2.189318 6.571229 6.439098 7.047940 6.319439 5.508257 6.614326 4.533400 6.237474 5.309352 3.710661 4.970139 5.482855 5.184576 6.264949 3.598861 3.531008 4.892518 5.064066 0.000000 4.767591 4.722786 5.551061 4.368667 5.116059 3.726485 4.146727 4.849572 2.723822 4.639159 2.206952 3.381032 1.104925 3.843470 3.390305 2.180573 5.697189 5.692081 6.437673 6.078923 4.101215 5.408239 4.530829 6.108681 4.047218 2.662787 4.752265 4.752048 4.594326 5.956005 3.171031 2.334664 5.160068 5.436807 1.778120 0.000000 5.819979 5.072053 5.595606 6.167723 4.651073 5.292957 5.227655 4.693819 4.440403 3.393373 2.944203 2.174072 2.903447 1.111851 2.186944 2.803328 6.861752 6.153033 6.612095 5.613361 6.576666 7.109207 3.591851 5.081988 6.030987 4.460641 4.975456 6.207706 5.131450 5.486310 4.874157 5.044536 3.856836 3.461150 2.621002 3.996428 0.000000 5.161892 4.198023 4.499005 5.681841 3.441403 4.871373 4.924915 3.944469 4.666839 2.738909 3.381647 2.205226 3.844195 1.104422 2.181298 3.388939 6.156839 5.160672 5.419336 4.418981 6.356262 6.456172 2.439880 3.591938 5.728607 4.354495 4.513733 5.993956 4.718459 4.524458 5.311671 5.357788 3.462671 2.295171 4.004336 4.912386 1.778796 0.000000 3.553863 4.251178 3.364379 4.526813 3.191938 4.373093 2.816715 4.822888 2.826415 4.261362 2.151742 3.356382 3.488346 2.268534 1.095071 3.873652 4.399176 5.188134 4.458044 3.056295 5.030067 5.416253 2.256719 3.795497 5.430574 3.848565 2.192635 3.770001 5.512159 5.611207 3.302158 3.805931 5.251348 4.095723 3.841909 4.334179 2.952736 2.450465 0.000000 5.195256 3.569034 5.426416 4.495147 4.414753 3.142326 5.229770 2.981656 4.288555 2.805179 3.353183 2.149320 2.269050 3.484474 3.866349 1.096050 6.249630 4.478612 6.137566 6.138944 4.666603 5.286377 4.000573 5.161591 3.182027 2.354527 5.738922 6.104261 2.495868 3.988611 5.119610 3.983428 3.024872 3.849945 2.961794 2.447681 3.838324 4.330094 4.851757 0.000000 C16H24 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 0 192.17119999999994 AuxInfo=1/0/N:15,14,13,16,3,4,5,6,9,7,10,8,11,12,1,2/E:(1,4)(2,3)(5,6,7,8)(9,11)(10,12)(13,14)(15,16)/CRV:1.3,4.3,13.3,14.3/rA:40CCCCCCCCCCC3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s1;s2;s7;s8;s9;s10;s11;s12;s11s14;s12s13;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7011118 0.5794596 0.4300173 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= 10440 NPrTT= 51768 LenC2= 10056 LenP2D= 34068. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.06D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 208 208 208 208 208 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -622.796193496262 -622.880908757675 -0.084715261412 -623.149516052147 -0.268607294472 -623.152807053322 -0.003291001175 -623.154524629745 -0.001717576424 -623.155097414509 -0.000572784764 -623.155193828443 -0.000096413934 -623.155194899388 -0.000001070945 -623.155259223364 -0.000064323976 -623.155259729914 -0.000000506550 -623.155259643322 0.000000086593 -623.155259762983 -0.000000119661 -623.155259770485 -0.000000007503 -623.155259771067 -0.000000000581 -623.155259771201 -0.000000000134 -623.155259771200 0.000000000000 -623.155259771 16 6.196158675227e+02 -3.854635123753e+03 1.407091286110e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953546. IVT= 151270 IEndB= 151270 NGot= 939524096 MDV= 703135111 LenX= 703135111 LenY= 703091406 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= 21736 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523484 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240813802. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 8.88D-15 1.00D-09 XBig12= 2.04D+02 5.84D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 8.88D-15 1.00D-09 XBig12= 1.86D+01 9.01D-01. 120 vectors produced by pass 2 Test12= 8.88D-15 1.00D-09 XBig12= 4.18D-02 1.78D-02. 120 vectors produced by pass 3 Test12= 8.88D-15 1.00D-09 XBig12= 1.27D-05 3.11D-04. 52 vectors produced by pass 4 Test12= 8.88D-15 1.00D-09 XBig12= 7.66D-10 2.03D-06. 3 vectors produced by pass 5 Test12= 8.88D-15 1.00D-09 XBig12= 4.35D-14 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 535 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 163.778 -6.949 157.989 3.784 -6.130 148.748 254.511 -15.284 261.075 19.859 -28.947 302.591 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3633.100S Mon Oct 2 22:16:07 2017 -9.89388 -9.89378 -9.89306 -9.89294 -9.89172 -9.89116 -9.89014 -9.88684 -9.88673 -9.88500 -9.88111 -9.88063 -9.87921 -9.87878 -9.87030 -9.87012 -0.76436 -0.73838 -0.71623 -0.67137 -0.66806 -0.65848 -0.65009 -0.60717 -0.58364 -0.55269 -0.53579 -0.53125 -0.50374 -0.46937 -0.46193 -0.42400 -0.41819 -0.41051 -0.40204 -0.39213 -0.38904 -0.37647 -0.37161 -0.36510 -0.35228 -0.34307 -0.34002 -0.33462 -0.32142 -0.31804 -0.31325 -0.31297 -0.30786 -0.28728 -0.28238 -0.27619 -0.26902 -0.26803 -0.26656 -0.24779 -0.23730 -0.23569 -0.19197 -0.18154 -0.02558 0.00330 0.07865 0.08262 0.08780 0.10043 0.10303 0.10830 0.11797 0.12452 0.12980 0.13115 0.13670 0.14004 0.14172 0.14439 0.15552 0.16124 0.16864 0.17515 0.17703 0.17815 0.18736 0.19219 0.19327 0.19523 0.19898 0.20287 0.20635 0.21183 0.21766 0.22910 0.23046 0.23508 0.23753 0.24276 0.24912 0.25825 0.27141 0.27293 0.27993 0.28260 0.30159 0.30600 0.31771 0.32197 0.32621 0.32999 0.33912 0.34309 0.34416 0.34768 0.35964 0.36681 0.37233 0.38466 0.39479 0.40372 0.40654 0.41731 0.43070 0.43763 0.44029 0.45056 0.46148 0.46963 0.47980 0.48857 0.49506 0.50420 0.50764 0.51482 0.51691 0.53099 0.53871 0.54867 0.55839 0.58025 0.59978 0.60369 0.62296 0.62856 0.66110 0.68200 0.69844 0.71694 0.73894 0.76079 0.77676 0.78632 0.79616 0.83276 0.85416 0.87415 0.89731 0.92147 0.93985 0.95747 0.97528 0.98696 1.00528 1.01215 1.02895 1.03936 1.05385 1.05983 1.07172 1.08701 1.09569 1.11107 1.13553 1.14648 1.15213 1.15904 1.16221 1.16989 1.18116 1.19464 1.21459 1.23602 1.27126 1.29548 1.33205 1.35169 1.37339 1.41257 1.44872 1.47488 1.47991 1.52133 1.54146 1.59158 22.41016 22.48998 22.52664 22.59287 22.62901 22.63934 22.64597 22.65937 22.67359 22.68297 22.70107 22.70515 22.72148 22.73204 22.75316 22.77348 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 C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.022059 0.028897 -0.484356 -0.461070 -0.441163 -0.470180 -0.434895 -0.430868 -0.571849 -0.572769 0.481054 0.484112 -0.641140 -0.651523 -0.412830 -0.421179 0.181494 0.168196 0.188764 0.192034 0.187573 0.187002 0.256045 0.182927 0.187526 0.256396 0.194439 0.186176 0.195335 0.193234 0.208546 0.205573 0.207617 0.201061 0.224181 0.219530 0.227260 0.217023 0.254602 0.255167 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 C C C C C C C C C C C C C C C C 0.203553 0.197093 -0.103557 -0.086495 -0.002192 -0.026258 -0.054280 -0.042300 -0.157730 -0.164090 0.481054 0.484112 -0.197429 -0.207240 -0.158228 -0.166013 0.00000 -2.01028865e-01 -1.22651677e-01 -3.35908241e-02 1.63778054e+02 -6.94910811e+00 1.57989104e+02 3.78354085e+00 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