Gaussian 09 GINC-KIMIK2024 CBGUSER 000286003 EM64L-G09RevD.01 28-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 306.16959999999983 0 1 AuxInfo=1/0/N:16,17,23,20,21,12,11,14,22,19,13,18,15,10,9,8,7,6,4,5,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,9.3,10.3,12.3,15.2,16.2,17.2,20.1/rA:38OOOOO1NN2N2N2NCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;;s1;s2s11;s3s6s11;s3s12;s1s2;s15;s15;s4s5s14;s6s8;s6s7;s7s19;s9s10s21;s8s9;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;s20;s4;s23;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6224.inp" -scrdir="/scratch/" chk=000286003.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 000286003 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 16 16 16 16 16 14 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 16 16 17 17 17 19 20 21 23 11 15 12 15 13 14 18 35 18 13 19 20 20 21 19 23 22 23 22 37 38 12 13 24 14 25 26 18 27 16 17 28 29 30 31 32 33 21 34 22 36 1.4276 1.4613 1.4259 1.463 1.4502 1.4397 1.3624 1.0006 1.2093 1.4636 1.4073 1.4448 1.3306 1.4086 1.3706 1.3627 1.3833 1.3688 1.3687 1.0087 1.0078 1.5547 1.5527 1.1075 1.5473 1.108 1.1265 1.5276 1.119 1.5118 1.5096 1.1004 1.0977 1.0986 1.0989 1.0974 1.1006 1.4368 1.0888 1.4265 1.1042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 13 18 13 13 19 20 19 22 22 22 37 1 1 1 12 12 13 2 2 2 11 11 14 3 3 3 6 6 11 3 3 3 12 12 18 1 1 1 2 2 16 15 15 15 28 28 29 15 15 15 31 31 32 4 4 5 6 6 8 6 6 7 7 7 19 9 9 10 8 8 9 1 2 3 4 6 6 6 7 8 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 15 15 14 35 19 20 20 21 23 23 37 38 38 12 13 24 13 24 24 11 14 25 14 25 25 6 11 26 11 26 26 12 18 27 18 27 27 2 16 17 16 17 17 28 29 30 29 30 30 31 32 33 32 33 33 5 14 14 8 21 21 7 34 34 19 22 22 10 21 21 9 36 36 110.3389 110.2037 111.68 112.9707 124.2734 129.8126 105.7796 106.1468 113.3794 118.7673 120.2547 120.8056 118.8923 105.064 109.2883 105.4265 105.9872 116.2249 114.3514 105.28 110.2063 105.5665 105.3227 115.9415 114.1699 108.8566 107.1186 103.9619 113.1103 109.9604 113.3003 108.0125 108.2306 104.649 111.4563 112.8713 111.2391 103.8151 110.3329 107.3663 110.3579 107.5658 116.5864 112.2159 111.4317 111.2261 107.0092 106.8766 107.8212 111.0952 111.7018 111.0536 108.3654 107.125 107.3 121.2647 109.8467 128.8583 129.6 105.7435 124.6428 112.1694 121.367 126.4585 110.142 132.8888 116.9691 118.563 118.7692 122.6667 127.4705 116.7098 115.8197 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 11 11 11 15 15 15 12 12 12 14 14 14 13 13 13 35 35 19 19 19 20 20 20 13 13 20 20 13 13 19 19 21 21 20 20 23 23 19 19 23 23 22 22 37 37 38 38 1 1 1 13 13 13 24 24 24 1 1 1 12 12 12 24 24 24 2 2 2 11 11 11 25 25 25 3 3 12 12 27 27 1 1 1 2 2 2 17 17 17 1 1 1 2 2 2 16 16 16 6 6 8 8 7 7 19 19 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 6 6 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 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 19 19 19 19 21 21 21 21 11 11 11 15 15 15 12 12 12 15 15 15 13 13 13 14 14 14 18 18 13 13 13 13 13 13 19 19 19 19 20 20 20 20 20 20 21 21 19 19 23 23 22 22 23 23 22 22 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 21 21 21 21 22 22 22 22 12 13 24 2 16 17 11 14 25 1 16 17 6 11 26 12 18 27 5 14 3 11 26 3 11 26 8 21 8 21 7 34 7 34 6 34 19 22 6 21 9 36 10 21 8 36 9 21 9 21 2 14 25 2 14 25 2 14 25 3 6 26 3 6 26 3 6 26 3 18 27 3 18 27 3 18 27 4 5 4 5 4 5 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 7 22 7 22 9 10 9 10 -14.0651 99.2869 -137.3631 22.5208 -95.7197 136.2578 14.3396 -98.7677 137.4913 -22.6206 95.6027 -136.2143 108.9858 -13.642 -133.8447 14.1912 -106.6107 134.6832 -3.4886 178.3424 106.8105 -134.2471 -6.4738 -68.358 50.5844 178.3577 3.8722 -177.4465 -179.9828 -1.3015 177.2182 -2.0089 1.3658 -177.8612 -0.7954 178.3841 -0.0719 -179.964 178.9178 0.4606 -0.1776 179.7851 -179.4602 0.1829 -0.1379 179.8991 -178.7069 1.6647 -1.238 179.1336 -0.1824 116.312 -116.4307 -115.8374 0.657 127.9142 115.8997 -127.6059 -0.3487 -105.2862 134.7716 8.7632 7.4631 -112.4792 121.5125 136.8264 16.8842 -109.1242 104.4189 -136.8135 -10.7814 -8.6611 110.1066 -123.8613 -136.9864 -18.2188 107.8133 -98.8778 83.1322 142.4849 -35.5051 15.5584 -162.4316 57.2308 177.2157 -62.4417 -56.9191 63.0658 -176.5916 -179.9897 -60.0048 60.3377 56.5881 177.7194 -62.5347 167.7762 -71.0925 48.6534 -67.7192 53.4121 173.158 0.9011 -179.1876 179.6661 -0.4227 179.9579 -0.4144 0.0716 179.6993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 228 228 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 73681 LenC2= 12230 LenP2D= 38994. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.52D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00084 0.00389 0.00483 0.00537 0.00874 0.01023 0.01412 0.01595 0.01688 0.01705 0.01855 0.01961 0.02044 0.02099 0.02106 0.02125 0.02174 0.02454 0.02737 0.03760 0.04093 0.04125 0.04277 0.04790 0.04883 0.05046 0.05361 0.05668 0.05777 0.05873 0.05904 0.05923 0.06017 0.06530 0.07651 0.08013 0.08025 0.08833 0.09407 0.09466 0.10299 0.14486 0.14501 0.15028 0.15908 0.15995 0.16000 0.16000 0.16002 0.16004 0.16025 0.16078 0.16105 0.16157 0.16712 0.18354 0.21494 0.21647 0.22722 0.23245 0.23951 0.24660 0.24944 0.25000 0.25009 0.25123 0.25246 0.25599 0.27366 0.29419 0.29589 0.31166 0.31368 0.31685 0.32189 0.32831 0.32890 0.33229 0.33584 0.33633 0.33784 0.33822 0.33910 0.33960 0.34102 0.34602 0.34932 0.35102 0.36154 0.37329 0.38021 0.38943 0.40386 0.41215 0.42228 0.43620 0.44056 0.46270 0.46433 0.46730 0.47611 0.49336 0.50584 0.51233 0.51481 0.51927 0.55798 0.95495 RFO step: Lambda=-1.46423536D-07. 1 2 0.00080236 0.00000044 0.00000049 0.00000037 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 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 2.76700 2.81776 2.76893 2.82182 2.80546 2.81264 2.61993 1.88363 2.36987 2.76088 2.65748 2.67060 2.53982 2.66453 2.57307 2.58503 2.60101 2.58605 2.58633 1.92322 1.92340 2.96221 2.94241 2.07979 2.92868 2.07999 2.08654 2.89024 2.08023 2.90355 2.87944 2.08500 2.08578 2.08556 2.08438 2.08425 2.08101 2.67897 2.05648 2.69482 2.06712 1.89478 1.89767 1.92600 1.92388 2.14677 2.28154 1.85476 1.82239 1.94757 2.06731 2.09277 2.07679 2.11361 1.83640 1.96671 1.86246 1.86231 1.99006 1.94523 1.84407 1.97021 1.87155 1.84812 1.97393 1.95485 1.95921 1.86607 1.86045 2.00417 1.83795 1.93174 1.87362 1.89738 1.87011 1.95956 1.94232 1.91761 1.81157 1.94284 1.88335 1.93498 1.88765 1.99351 1.95040 1.91275 1.91521 1.89277 1.89564 1.89614 1.91993 1.92014 1.91700 1.89846 1.90362 1.90444 2.14714 1.94564 2.19038 2.23308 1.83810 2.21192 1.96991 2.12881 2.18364 1.93959 2.31316 2.03044 2.07494 2.07386 2.13438 2.23524 2.02833 2.01961 -0.34207 1.68045 -2.46224 0.49787 -1.58445 2.49827 0.25870 -1.75320 2.36876 -0.46317 1.62452 -2.46050 1.94162 -0.27107 -2.33777 0.30614 -1.81750 2.39414 -0.04033 3.09366 1.89112 -2.25583 -0.12633 -1.23250 0.90373 3.03323 0.02070 -3.13508 -3.13508 -0.00768 3.13053 0.03057 0.00463 -3.09533 0.00059 3.09901 -0.00570 3.13836 3.13131 0.00679 -0.00188 3.13975 -3.13968 0.00135 -0.00197 3.13959 -3.13775 0.00443 -0.00209 3.14009 0.05036 2.14440 -1.99170 -2.04276 0.05128 2.19837 2.08511 -2.10404 0.04305 -1.87905 2.21840 0.14058 0.12788 -2.05785 2.14752 2.31077 0.12503 -1.95279 1.79719 -2.40175 -0.24403 -0.21227 1.87197 -2.25350 -2.37140 -0.28715 1.87056 -1.66665 1.46712 2.54624 -0.60318 0.37477 -2.77464 1.03164 3.13024 -1.07222 -0.97554 1.12305 -3.07940 -3.11333 -1.01474 1.06599 1.12947 -3.06263 -0.96601 3.07893 -1.11317 0.98345 -1.04085 1.05022 -3.13634 0.00851 -3.13511 3.13614 -0.00748 -3.14136 -0.00035 0.00281 -3.13937 0.00001 0.00002 -0.00002 0.00000 -0.00005 -0.00016 0.00006 0.00002 -0.00004 -0.00002 0.00005 -0.00006 0.00003 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00002 0.00000 0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00004 -0.00005 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00003 0.00002 0.00000 -0.00003 0.00003 0.00001 0.00002 -0.00002 0.00000 -0.00003 0.00000 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00004 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-0.00059 0.00017 0.00024 -0.00036 0.00039 -0.00002 -0.00010 0.00002 -0.00006 0.00076 0.00067 0.00066 0.00070 0.00062 0.00061 0.00073 0.00065 0.00064 -0.00026 -0.00020 -0.00034 -0.00024 -0.00018 -0.00032 -0.00032 -0.00026 -0.00039 -0.00084 -0.00078 -0.00095 -0.00080 -0.00074 -0.00092 -0.00076 -0.00070 -0.00087 -0.00146 -0.00098 -0.00137 -0.00089 -0.00125 -0.00077 0.00062 0.00057 0.00058 0.00068 0.00063 0.00063 0.00062 0.00057 0.00058 -0.00025 -0.00027 -0.00021 -0.00025 -0.00028 -0.00022 -0.00027 -0.00030 -0.00024 -0.00014 -0.00011 -0.00025 -0.00022 0.00005 0.00013 0.00001 0.00009 0.00002 0.00001 0.00000 0.00004 -0.00016 -0.00053 0.00022 0.00006 -0.00006 0.00001 0.00018 -0.00013 0.00005 0.00006 0.00002 0.00002 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00022 -0.00001 0.00001 0.00013 0.00000 0.00000 -0.00001 0.00002 0.00008 0.00001 -0.00003 -0.00004 -0.00001 0.00000 -0.00002 -0.00001 -0.00005 0.00003 0.00004 0.00002 -0.00005 0.00007 0.00007 -0.00016 -0.00009 0.00014 -0.00004 -0.00003 0.00001 0.00003 -0.00002 -0.00005 0.00007 0.00003 0.00001 -0.00001 -0.00003 -0.00009 0.00009 0.00005 -0.00005 0.00005 -0.00008 -0.00003 0.00006 0.00002 -0.00008 -0.00010 -0.00007 0.00010 0.00013 -0.00009 0.00034 0.00007 -0.00026 0.00008 -0.00012 0.00001 -0.00002 -0.00005 -0.00007 0.00006 0.00006 -0.00007 -0.00002 -0.00010 0.00003 0.00010 0.00006 -0.00011 0.00002 0.00002 0.00000 0.00001 0.00006 -0.00022 0.00004 0.00019 -0.00002 0.00000 0.00002 0.00007 0.00000 -0.00005 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00004 0.00004 0.00000 -0.00041 -0.00043 -0.00032 -0.00005 0.00003 0.00000 -0.00074 -0.00065 -0.00072 0.00051 0.00046 0.00053 -0.00049 -0.00036 -0.00042 0.00076 0.00093 0.00084 0.00009 0.00062 -0.00002 -0.00017 0.00002 -0.00081 -0.00095 -0.00076 -0.00050 -0.00017 0.00012 0.00045 0.00062 0.00004 -0.00007 -0.00064 -0.00035 0.00025 0.00064 0.00037 0.00038 -0.00001 0.00027 -0.00056 0.00029 0.00015 -0.00035 0.00048 -0.00011 0.00003 -0.00008 0.00006 0.00071 0.00063 0.00063 0.00069 0.00062 0.00062 0.00066 0.00059 0.00059 -0.00024 -0.00015 -0.00033 -0.00021 -0.00013 -0.00031 -0.00029 -0.00020 -0.00038 -0.00085 -0.00064 -0.00092 -0.00083 -0.00063 -0.00091 -0.00078 -0.00057 -0.00085 -0.00141 -0.00087 -0.00136 -0.00082 -0.00119 -0.00066 0.00055 0.00053 0.00053 0.00059 0.00057 0.00057 0.00051 0.00049 0.00050 -0.00066 -0.00071 -0.00061 -0.00063 -0.00069 -0.00059 -0.00063 -0.00069 -0.00059 -0.00069 -0.00046 -0.00037 -0.00014 0.00035 0.00021 0.00006 -0.00008 2.76703 2.81777 2.76893 2.82186 2.80530 2.81211 2.62014 1.88368 2.36981 2.76090 2.65766 2.67047 2.53987 2.66459 2.57309 2.58505 2.60102 2.58607 2.58634 1.92320 1.92338 2.96199 2.94240 2.07980 2.92881 2.07999 2.08654 2.89023 2.08025 2.90364 2.87945 2.08497 2.08575 2.08554 2.08437 2.08423 2.08100 2.67891 2.05651 2.69486 2.06714 1.89473 1.89774 1.92607 1.92372 2.14668 2.28168 1.85472 1.82235 1.94758 2.06735 2.09274 2.07674 2.11368 1.83643 1.96672 1.86244 1.86227 1.98998 1.94532 1.84412 1.97016 1.87160 1.84804 1.97391 1.95490 1.95923 1.86599 1.86035 2.00410 1.83805 1.93187 1.87353 1.89772 1.87018 1.95931 1.94240 1.91749 1.81158 1.94282 1.88330 1.93491 1.88772 1.99356 1.95033 1.91273 1.91511 1.89280 1.89574 1.89620 1.91981 1.92016 1.91702 1.89846 1.90363 1.90449 2.14692 1.94567 2.19057 2.23306 1.83810 2.21194 1.96998 2.12882 2.18359 1.93960 2.31315 2.03044 2.07494 2.07384 2.13440 2.23520 2.02837 2.01962 -0.34248 1.68002 -2.46256 0.49781 -1.58442 2.49827 0.25795 -1.75385 2.36803 -0.46266 1.62498 -2.45997 1.94113 -0.27143 -2.33819 0.30690 -1.81657 2.39498 -0.04024 3.09428 1.89110 -2.25600 -0.12631 -1.23331 0.90278 3.03247 0.02020 -3.13526 -3.13496 -0.00723 3.13114 0.03061 0.00457 -3.09597 0.00024 3.09926 -0.00506 3.13873 3.13169 0.00678 -0.00161 3.13919 -3.13939 0.00150 -0.00232 3.14006 -3.13787 0.00446 -0.00218 3.14014 0.05106 2.14503 -1.99107 -2.04207 0.05190 2.19898 2.08577 -2.10345 0.04364 -1.87929 2.21825 0.14025 0.12767 -2.05798 2.14721 2.31048 0.12483 -1.95317 1.79634 -2.40239 -0.24495 -0.21311 1.87135 -2.25440 -2.37218 -0.28772 1.86971 -1.66806 1.46625 2.54488 -0.60400 0.37358 -2.77530 1.03219 3.13077 -1.07168 -0.97496 1.12362 -3.07883 -3.11282 -1.01424 1.06649 1.12882 -3.06334 -0.96662 3.07830 -1.11386 0.98286 -1.04149 1.04954 -3.13693 0.00782 -3.13558 3.13578 -0.00762 -3.14101 -0.00015 0.00287 -3.13945 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000156 0.000019 0.003417 0.000802 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.436635e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 16 16 17 17 17 19 20 21 23 11 15 12 15 13 14 18 35 18 13 19 20 20 21 19 23 22 23 22 37 38 12 13 24 14 25 26 18 27 16 17 28 29 30 31 32 33 21 34 22 36 1.4642 1.4911 1.4653 1.4932 1.4846 1.4884 1.3864 0.9968 1.2541 1.461 1.4063 1.4132 1.344 1.41 1.3616 1.3679 1.3764 1.3685 1.3686 1.0177 1.0178 1.5675 1.5571 1.1006 1.5498 1.1007 1.1042 1.5294 1.1008 1.5365 1.5237 1.1033 1.1037 1.1036 1.103 1.1029 1.1012 1.4176 1.0882 1.426 1.0939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-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 = -0.0001|-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 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 11 12 13 18 13 13 19 20 19 22 22 22 37 1 1 1 12 12 13 2 2 2 11 11 14 3 3 3 6 6 11 3 3 3 12 12 18 1 1 1 2 2 16 15 15 15 28 28 29 15 15 15 31 31 32 4 4 5 6 6 8 6 6 7 7 7 19 9 9 10 8 8 9 1 2 3 4 6 6 6 7 8 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 15 15 14 35 19 20 20 21 23 23 37 38 38 12 13 24 13 24 24 11 14 25 14 25 25 6 11 26 11 26 26 12 18 27 18 27 27 2 16 17 16 17 17 28 29 30 29 30 30 31 32 33 32 33 33 5 14 14 8 21 21 7 34 34 19 22 22 10 21 21 9 36 36 108.5627 108.7286 110.3515 110.2301 123.001 130.7229 106.27 104.4151 111.5874 118.4484 119.9066 118.9916 121.1009 105.2177 112.6842 106.711 106.7023 114.0222 111.4534 105.6574 112.8844 107.2321 105.8895 113.098 112.0044 112.2542 106.9177 106.5959 114.8303 105.3068 110.6808 107.3505 108.7119 107.1494 112.2748 111.2867 109.8709 103.7951 111.3164 107.9077 110.866 108.1545 114.2196 111.7498 109.5924 109.7332 108.4478 108.6124 108.6407 110.0037 110.016 109.836 108.7736 109.0695 109.1161 123.0222 111.4768 125.4995 127.9458 105.3152 126.7336 112.8673 121.972 125.1133 111.1302 132.5341 116.3356 118.8851 118.8237 122.2912 128.0701 116.2147 115.7152 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 11 11 11 15 15 15 12 12 12 14 14 14 13 13 13 35 35 19 19 19 20 20 20 13 13 20 20 13 13 19 19 21 21 20 20 23 23 19 19 23 23 22 22 37 37 38 38 1 1 1 13 13 13 24 24 24 1 1 1 12 12 12 24 24 24 2 2 2 11 11 11 25 25 25 3 3 12 12 27 27 1 1 1 2 2 2 17 17 17 1 1 1 2 2 2 16 16 16 6 6 8 8 7 7 19 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 6 6 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 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 19 19 19 19 21 21 21 11 11 11 15 15 15 12 12 12 15 15 15 13 13 13 14 14 14 18 18 13 13 13 13 13 13 19 19 19 19 20 20 20 20 20 20 21 21 19 19 23 23 22 22 23 23 22 22 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 21 21 21 21 22 22 22 12 13 24 2 16 17 11 14 25 1 16 17 6 11 26 12 18 27 5 14 3 11 26 3 11 26 8 21 8 21 7 34 7 34 6 34 19 22 6 21 9 36 10 21 8 36 9 21 9 21 2 14 25 2 14 25 2 14 25 3 6 26 3 6 26 3 6 26 3 18 27 3 18 27 3 18 27 4 5 4 5 4 5 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 7 22 7 22 9 10 9 -19.5991 96.2827 -141.0761 28.5257 -90.7825 143.1403 14.8223 -100.4508 135.7199 -26.5376 93.0781 -140.9761 111.2469 -15.531 -133.9446 17.5405 -104.1348 137.174 -2.311 177.2538 108.3532 -129.2498 -7.2384 -70.6172 51.7798 173.7912 1.1858 -179.6271 -179.627 -0.44 179.366 1.7513 0.2655 -177.3492 0.0337 177.56 -0.3268 179.8148 179.4108 0.3892 -0.1079 179.8942 -179.8903 0.0772 -0.1128 179.8851 -179.7801 0.2535 -0.12 179.9137 2.8853 122.8648 -114.1161 -117.0415 2.938 125.9571 119.4681 -120.5524 2.4666 -107.6619 127.1049 8.0546 7.3272 -117.906 123.0437 132.3971 7.1639 -111.8864 102.9716 -137.61 -13.982 -12.1623 107.2562 -129.1158 -135.871 -16.4526 107.1754 -95.492 84.0598 145.8885 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 306.16959999999983 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1.367938 1.368479 3.605633 5.593200 6.872560 4.384914 6.630750 7.056745 6.768457 8.201577 7.165567 2.257391 4.449811 2.716203 2.358336 0.000000 2.069302 3.195240 3.278459 5.257644 3.681348 2.594813 4.048520 4.484430 6.235939 6.692196 1.100577 2.252341 2.211159 3.272414 3.242571 4.241932 4.201403 3.901882 3.722109 2.921179 4.417014 5.710329 5.671118 0.000000 3.142004 2.077023 3.306061 3.781453 2.637720 4.086852 5.462066 6.282150 8.163358 8.461243 2.241068 1.100682 3.318043 2.211702 3.223395 4.257237 4.157823 2.595294 5.468122 4.147566 6.132877 7.540872 7.571616 2.447765 0.000000 2.537164 3.876227 2.087945 5.274864 4.734216 2.050699 4.312634 2.510376 4.897492 6.217354 2.204066 3.280356 1.104151 3.238466 3.309398 3.113051 4.654538 4.327956 2.524978 3.420815 3.883892 4.914652 3.871709 2.902671 4.209421 0.000000 3.985736 2.556103 2.096020 2.462583 3.318745 4.370087 6.167241 6.009492 8.134109 8.859663 3.306653 2.202802 3.258374 1.100811 3.438811 3.327951 4.763628 2.166918 5.537597 4.906413 6.483878 7.779897 7.324441 4.206990 2.879223 3.826127 0.000000 2.775809 2.744102 2.483248 4.960517 5.259899 4.204901 6.475341 4.827434 7.262231 8.623225 3.012693 3.029638 2.789447 2.876523 2.198758 1.103335 3.526375 4.375530 4.941681 5.353307 6.258135 7.331639 6.133917 4.100899 4.119996 2.491605 2.690751 0.000000 3.448971 2.778138 4.091414 5.927207 6.391403 5.853607 8.111252 6.491720 8.947787 10.341918 4.122968 3.794780 4.397865 3.976922 2.171735 1.103748 2.810046 5.462702 6.648009 6.922504 7.961639 9.047867 7.774966 5.150415 4.726908 4.141042 3.471366 1.790624 0.000000 2.763491 3.446421 4.073366 6.692982 6.734618 5.176913 7.458391 5.290836 7.726831 9.331503 3.740771 4.124703 3.842425 4.469133 2.173453 1.103628 2.834802 5.988814 5.687141 6.424804 7.066198 7.996150 6.486063 4.669864 5.137861 3.215489 4.350340 1.792378 1.793032 0.000000 2.720029 3.409181 5.628795 7.844370 7.376088 6.289038 8.349818 6.849017 9.118480 10.443765 4.118964 4.443341 5.066058 5.518556 2.165236 2.824419 1.103004 6.908451 6.990483 7.262341 8.196522 9.211498 8.024523 4.649965 5.062694 4.771802 5.557290 3.839555 3.161819 2.642206 0.000000 3.403981 2.718147 5.613691 7.168788 7.028215 6.826979 8.903479 7.791276 10.147656 11.323576 4.445149 4.112886 5.472987 5.098863 2.165341 2.828746 1.102936 6.423803 7.764383 7.672324 8.948762 10.107907 9.075408 5.107530 4.617580 5.418024 4.874707 3.829154 2.619784 3.205621 1.793356 0.000000 2.639148 2.653220 5.534835 7.205997 6.484497 6.157262 8.001821 7.320339 9.491330 10.443828 3.676157 3.660717 5.019713 5.027612 2.161766 3.511275 1.101224 6.190229 7.121599 6.829414 8.151893 9.321664 8.563703 3.989205 3.924643 5.115215 5.181454 4.345871 3.812703 3.828138 1.795273 1.795738 0.000000 4.613434 5.011356 3.349105 4.190503 2.223295 2.193204 2.161765 4.584407 5.607984 5.273726 3.191430 3.565790 2.948520 3.483332 5.512129 6.098024 6.745937 3.015351 3.293207 1.088243 3.236275 4.623502 5.519539 2.818170 3.475619 3.948089 4.564202 5.488090 6.915199 6.665391 7.295807 7.489479 6.617513 0.000000 6.674223 5.456304 4.017026 0.996772 2.417636 5.343755 5.940410 7.378456 8.767561 8.664907 5.438262 4.456307 5.129738 3.287634 6.581337 6.698757 7.875424 1.967586 6.458574 5.011226 6.746468 8.001117 8.439874 5.822218 4.362645 6.033752 3.446566 5.925601 6.916305 7.652222 8.734720 8.062504 8.000496 4.337016 0.000000 6.477116 8.256700 5.916425 8.756302 8.135042 4.548510 5.196299 2.095184 2.090056 4.452377 6.289726 7.577032 5.099091 7.337074 7.469008 7.027493 8.538024 7.999408 3.253229 5.490130 3.809706 3.326428 1.093872 6.455930 8.355289 4.400236 7.931390 6.448031 7.997109 6.595587 8.241670 9.382079 8.987175 6.544503 9.277688 0.000000 8.121728 9.419153 6.973637 8.370292 6.928185 4.794374 2.825551 4.847567 3.288372 1.017725 7.114710 8.117640 6.248506 7.877989 9.368594 9.604075 10.555995 7.558971 4.051703 4.162776 2.657616 2.073129 4.426828 6.645966 8.273298 6.540818 8.854991 8.899040 10.603581 9.711601 10.700033 11.481558 10.529856 4.931448 8.342658 5.351787 0.000000 8.768882 10.302153 7.737868 9.525156 8.288670 5.591894 4.126952 4.794223 2.546366 1.017817 7.964424 9.117842 6.952691 8.852498 10.027044 10.081600 11.187970 8.749521 4.479796 5.356895 3.358033 2.063839 3.907141 7.604580 9.436631 6.971529 9.757793 9.384669 11.104611 10.011735 11.175219 12.132859 11.271086 6.286610 9.599947 4.562478 1.772528 0.000000 0.4280622 0.1660024 0.1344511 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= 250 250 250 251 251 MxSgAt= 38 MxSgA2= 38. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 73681 LenC2= 12201 LenP2D= 38847. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.57D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 252 252 252 253 253 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1152.46362248652 -1152.42891212685 0.034710359667 -1152.73226093203 -0.303348805180 -1152.73193045578 0.000330476245 -1152.82454924613 -0.092618790349 -1152.82917833056 -0.004629084431 -1152.82979659481 -0.000618264246 -1152.82988060473 -0.000084009916 -1152.82989066265 -0.000010057928 -1152.83010502442 -0.000214361772 -1152.83010511644 -0.000000092017 -1152.83010517241 -0.000000055970 -1152.83010619279 -0.000001020378 -1152.83010627492 -0.000000082131 -1152.83010627660 -0.000000001684 -1152.83010627694 -0.000000000340 -1152.83010627690 0.000000000040 -1152.83010627690 0.000000000002 -1152.83010628 18 1.148470008520e+03 -6.750972003350e+03 2.422081209213e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753621. IVT= 224546 IEndB= 224546 NGot= 939524096 MDV= 363660136 LenX= 363660136 LenY= 363592095 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.07014980e+00 -6.09388061e-01 4.35648480e-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 8 8 8 8 8 7 7 7 7 7 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 0.003663352 0.023482653 0.008464876 -0.025501421 0.002318045 0.004522427 0.005058521 0.002823375 -0.019312371 -0.012906143 -0.014963301 -0.023477882 0.036927556 -0.016904229 0.055323000 0.014768240 -0.001555177 0.002342818 0.009726610 -0.005978451 0.001911871 -0.012461346 -0.001156782 0.002792711 0.001240866 -0.002865132 0.002156067 -0.005055790 -0.000056624 0.000144718 0.012553296 -0.001212601 0.001927838 -0.001287082 -0.013723585 0.002024560 0.015481308 -0.000490245 -0.001590795 -0.012818628 -0.011371809 -0.000602721 -0.004030417 0.003913079 0.002824801 -0.001166128 0.004431316 -0.014974170 -0.007093699 0.009750224 0.005205414 -0.035389414 0.017114577 -0.038252525 0.015114834 -0.000977825 0.000351568 -0.006057064 0.019269340 -0.007450836 -0.012840481 0.005916508 -0.002785221 -0.000016557 0.005919618 -0.004100141 0.002717213 -0.001790036 0.000560909 0.000879734 -0.006674953 -0.006085375 0.007458658 -0.000789795 -0.004587881 0.005783157 -0.008243686 0.015962401 0.002714472 -0.005674796 0.013756301 0.002075037 -0.002660880 0.000862769 -0.004793436 0.000073919 0.000893152 0.000804376 0.004062721 0.001431406 0.001703625 0.002465732 -0.002918885 -0.003280013 -0.000296242 -0.003358931 0.002390984 -0.003179115 0.000110421 0.002126341 -0.000565212 -0.000650997 0.000795116 0.005374509 0.001903179 -0.002265769 -0.004882638 0.004099724 -0.004133804 -0.005882874 0.005374215 0.007113896 0.004980372 -0.004798417 0.055323000 0.011229790 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1152.84840307029 -1152.84841404725 -0.000010976952 -1152.84841364584 0.000000401404 -1152.84841417734 -0.000000531501 -1152.84841419994 -0.000000022598 -1152.84841421175 -0.000000011808 -1152.84841421207 -0.000000000326 -1152.84841421215 -0.000000000073 -1152.84841421220 -0.000000000048 -1152.84841421 9 1.147859023429e+03 -6.716567024314e+03 2.405274483582e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753621. IVT= 224546 IEndB= 224546 NGot= 939524096 MDV= 363660136 LenX= 363660136 LenY= 363592095 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 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 -18.841684 -18.804749 -18.798862 -18.791621 -18.791136 -14.071509 -14.025521 -14.008699 -14.003722 -13.996960 -10.066863 -10.022375 -10.013855 -9.996174 -9.993327 -9.990502 -9.989962 -9.977779 -9.970107 -9.961877 -9.938680 -9.898609 -9.897968 -1.049743 -1.010716 -0.980518 -0.968115 -0.953299 -0.922493 -0.903749 -0.863447 -0.830683 -0.793610 -0.759580 -0.724486 -0.704103 -0.689492 -0.643853 -0.639750 -0.611319 -0.596646 -0.595039 -0.565328 -0.547680 -0.537454 -0.520821 -0.509693 -0.499222 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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 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 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 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 O 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 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 1.13244 0.85924 0.94898 0.93211 1.05635 1.03668 1.30581 0.27351 0.29116 0.42625 1.13243 0.85925 0.94775 0.93244 1.10033 0.95542 1.34439 0.35919 0.18521 0.45445 1.13248 0.85924 0.95313 0.92334 1.05596 1.19705 1.13224 0.24861 0.37952 0.35225 1.13238 0.85934 0.95778 0.88747 1.22992 1.02120 1.19269 0.47091 0.22257 0.41640 1.13253 0.85916 0.97494 0.86060 1.03276 1.27984 1.06409 0.33759 0.42235 0.28767 1.15921 0.83094 0.82979 0.70821 0.97414 1.03701 1.07778 0.08784 0.19045 0.29362 1.15984 0.83024 0.88856 0.78351 0.95301 1.01086 0.93420 0.00507 0.26123 0.26049 1.15974 0.83034 0.88582 0.73667 1.03399 0.97534 0.92388 0.10610 0.18574 0.21118 1.15972 0.83040 0.88387 0.72892 1.11649 0.90955 0.91260 0.25067 0.06999 0.20120 1.15905 0.83135 0.82083 0.73897 0.97667 1.05788 1.12149 0.19598 0.30345 0.40481 1.17445 0.81394 0.74579 0.57164 0.89162 0.72488 0.93830 0.08684 0.03648 0.18812 1.17444 0.81397 0.74581 0.56022 0.78156 0.84733 0.92589 0.07047 0.09219 0.14620 1.17446 0.81393 0.74989 0.59703 0.78758 0.88397 0.86088 -0.00390 0.14582 0.09419 1.17442 0.81389 0.74837 0.59573 0.82946 0.85067 0.88711 0.09850 0.02855 0.11456 1.17475 0.81379 0.77748 0.41882 0.71527 0.77412 0.90950 0.03609 -0.00363 0.05310 1.17421 0.81430 0.72640 0.69610 0.93705 0.93793 0.85590 0.21043 0.22059 0.11269 1.17420 0.81426 0.72800 0.69377 0.91256 0.89948 0.91891 0.18188 0.16983 0.20251 1.17468 0.81390 0.81433 0.22810 0.74283 0.89853 0.78315 0.14244 0.10579 0.08430 1.17428 0.81405 0.76955 0.25382 0.85223 0.88729 0.85506 0.01136 0.09782 0.12784 1.17443 0.81413 0.78242 0.45313 0.91710 0.82350 0.82268 0.09988 0.15009 0.18110 1.17419 0.81401 0.75244 0.37395 0.92082 0.86018 0.86537 -0.01948 0.16503 0.19374 1.17441 0.81407 0.77821 0.25118 0.89809 0.83824 0.81201 0.12383 0.03514 0.11307 1.17447 0.81423 0.78247 0.47177 0.84148 0.88376 0.82807 0.20088 0.17451 0.19202 0.51429 0.20707 0.51371 0.20991 0.50499 0.19272 0.50846 0.20461 0.51034 0.21959 0.50711 0.26896 0.50662 0.26337 0.50675 0.26854 0.50700 0.27092 0.50731 0.24834 0.50517 0.17785 0.46971 0.14200 0.51555 0.24050 0.48683 0.16905 0.48676 0.18036 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 O O O O O N N N N N 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 -0.262514 -0.270859 -0.233814 -0.390658 -0.251532 -0.189004 -0.087001 -0.048800 -0.063407 -0.610491 -0.172049 -0.158082 -0.103862 -0.141265 0.330715 -0.685606 -0.695396 0.211954 0.156706 -0.218468 -0.100235 0.161733 -0.363667 0.278643 0.276377 0.302285 0.286930 0.270070 0.223923 0.230008 0.224708 0.222077 0.244357 0.316982 0.388295 0.243952 0.344118 0.332876 0.00000 -8.74000223e-01 -5.99722962e-01 3.30086634e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2215 -1.5243 0.8390 2.8218 -119.0234 -122.9130 -138.9838 -7.1501 4.9729 1.4240 7.9500 4.0604 -12.0104 -7.1501 4.9729 1.4240 129.3751 -68.4998 -24.5514 -41.2782 -54.1212 9.2996 3.7334 0.3315 -37.7387 -0.7182 -6313.6635 -2127.8688 -794.1419 -133.5492 534.2728 434.8443 84.2146 288.0968 2.4679 -1385.5759 -1364.9708 -573.3912 -31.9075 117.3052 107.1778 0 -1152.8484142 4.123E-9 3.535E-5 5.9106044,3.0188162,-8.9294206,-5.3159443,3.6972503,1.0587062 C01[X(C13H15N5O5)] -0.8740002 -0.599723 0.3300866 @ 0.000009601 0.000013867 0.000017619 0.000023320 -0.000014566 -0.000017909 -0.000099091 -0.000027723 0.000102504 -0.000038131 -0.000031834 -0.000047294 -0.000012659 0.000009511 -0.000037883 -0.000060511 -0.000112632 0.000012905 0.000036109 0.000008433 0.000084385 -0.000013022 -0.000008626 0.000007879 -0.000008173 -0.000005294 0.000010980 0.000010295 -0.000005004 0.000016419 -0.000016078 -0.000045462 -0.000013114 0.000014361 0.000025826 0.000043348 -0.000008477 0.000032073 -0.000020395 0.000112798 0.000039224 -0.000124353 -0.000023873 0.000014936 -0.000000121 0.000000109 -0.000005475 -0.000025674 -0.000003552 -0.000008670 -0.000002774 0.000083402 0.000053962 0.000077466 0.000082049 0.000062110 0.000035325 -0.000057967 0.000052375 -0.000076295 -0.000036876 -0.000019361 -0.000051875 0.000014687 -0.000019269 -0.000032482 0.000015210 0.000030924 0.000025878 -0.000006403 0.000001101 0.000002777 -0.000002531 0.000002304 -0.000004356 -0.000006474 -0.000012058 -0.000003673 -0.000002116 -0.000004185 -0.000002821 -0.000003732 -0.000000868 0.000000796 0.000005371 -0.000003759 0.000002601 0.000000385 -0.000001147 0.000004641 0.000004668 -0.000002212 0.000001654 0.000002836 0.000007618 -0.000006237 -0.000004875 -0.000002740 -0.000005588 -0.000010927 -0.000013832 0.000014659 0.000007169 -0.000012481 0.000009100 0.000001921 -0.000008046 -0.000009490 -0.000003973 0.000005976 0.000004973 -0.000004848 0.000005005 0.000006423 306.16959999999983 AuxInfo=1/0/N:16,17,23,20,21,12,11,14,22,19,13,18,15,10,9,8,7,6,4,5,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,9.3,10.3,12.3,15.2,16.2,17.2,20.1/rA:38OOOOO1NN2N2N2NCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;;s1;s2s11;s3s6s11;s3s12;s1s2;s15;s15;s4s5s14;s6s8;s6s7;s7s19;s9s10s21;s8s9;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;s20;s4;s23;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000286003 EM64L-G09RevD.01 28-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C13H15N5O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 306.16959999999983 0 1 AuxInfo=1/0/N:16,17,23,20,21,12,11,14,22,19,13,18,15,10,9,8,7,6,4,5,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,9.3,10.3,12.3,15.2,16.2,17.2,20.1/rA:38OOOOO1NN2N2N2NCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;;s1;s2s11;s3s6s11;s3s12;s1s2;s15;s15;s4s5s14;s6s8;s6s7;s7s19;s9s10s21;s8s9;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;s20;s4;s23;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28211.inp" -scrdir="/scratch/" chk=000286003-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000286003 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 16 16 16 16 16 14 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000611 0.000112 0.073657 0.019690 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.262835e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2010.5851448099 260 612 260 84 84 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.16959999999983 AuxInfo=1/0/N:16,17,23,20,21,12,11,14,22,19,13,18,15,10,9,8,7,6,4,5,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,9.3,10.3,12.3,15.2,16.2,17.2,20.1/rA:38OOOOO1NN2N2N2NCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;;s1;s2s11;s3s6s11;s3s12;s1s2;s15;s15;s4s5s14;s6s8;s6s7;s7s19;s9s10s21;s8s9;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;s20;s4;s23;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.348404 0.000000 3.395359 3.357502 0.000000 5.874816 4.607280 3.212907 0.000000 5.013130 4.317359 3.195775 2.321608 0.000000 3.636779 4.741232 2.445679 4.867607 3.689770 0.000000 5.656284 6.675477 4.419467 5.839274 4.242840 2.297774 0.000000 4.705579 6.336746 3.957435 6.832672 6.093019 2.487267 3.646944 0.000000 6.910149 8.583368 6.038911 8.443349 7.478368 4.103935 3.781302 2.460209 0.000000 7.955750 9.402035 6.874559 8.593192 7.287605 4.692440 3.112632 4.238681 2.363800 0.000000 1.464235 2.417414 2.444125 4.730634 3.622488 2.543522 4.465185 4.286947 6.342697 7.071242 0.000000 2.409582 1.465256 2.448045 3.697701 2.963488 3.570128 5.326154 5.535587 7.601967 8.179556 1.567532 0.000000 2.515334 3.455202 1.484583 4.428404 3.651553 1.460995 3.721044 3.043160 5.183730 6.095026 1.557058 2.506894 0.000000 3.485690 2.512960 1.488386 2.411227 2.477811 3.416718 5.139007 5.320781 7.343805 7.926331 2.487819 1.549792 2.440534 0.000000 1.491097 1.493243 3.600119 5.686553 5.334737 4.672331 6.799243 5.734756 8.079515 9.205573 2.399465 2.404538 3.309816 3.355627 0.000000 2.499973 2.494997 3.410304 5.729855 5.877297 4.884211 7.160138 5.475979 7.928076 9.325140 3.218525 3.241290 3.445155 3.537484 1.536494 0.000000 2.437699 2.443240 5.120124 7.002513 6.571547 6.004531 8.041242 6.940685 9.237460 10.389286 3.624053 3.618009 4.726369 4.758377 1.523735 2.569722 0.000000 4.729586 3.732824 2.452569 1.386405 1.254083 3.782944 4.858707 5.971947 7.634394 7.782433 3.476916 2.556952 3.353723 1.529448 4.768471 5.066421 6.090817 0.000000 4.509402 5.939443 3.475456 6.020541 4.986286 1.406280 2.332168 1.361611 2.719300 3.695264 3.714264 4.892054 2.519957 4.681248 5.622907 5.632884 6.896622 5.067664 0.000000 4.543030 5.358423 3.276055 4.780423 3.133937 1.413220 1.344015 3.587978 4.524871 4.360995 3.239392 3.988871 2.612610 3.849301 5.585085 6.011971 6.858714 3.669489 2.255747 0.000000 5.624820 6.967501 4.495670 6.506218 5.216735 2.245103 1.410009 2.484492 2.412600 2.447862 4.671267 5.764589 3.655072 5.540878 6.809599 6.957155 8.054682 5.575181 1.417649 2.176704 0.000000 6.771188 8.278189 5.734933 7.791874 6.602396 3.578344 2.596212 2.870750 1.376398 1.368629 5.966226 7.135061 4.900956 6.885597 7.987572 8.026871 9.188199 6.942103 2.415990 3.587620 1.426037 0.000000 5.981096 7.696760 5.251608 7.974592 7.199494 3.622131 4.103306 1.367938 1.368479 3.605633 5.593200 6.872560 4.384915 6.630751 7.056745 6.768458 8.201577 7.165567 2.257391 4.449811 2.716202 2.358335 0.000000 2.069302 3.195240 3.278459 5.257644 3.681348 2.594813 4.048520 4.484430 6.235939 6.692197 1.100577 2.252341 2.211159 3.272414 3.242571 4.241932 4.201403 3.901882 3.722109 2.921180 4.417014 5.710330 5.671119 0.000000 3.142004 2.077023 3.306061 3.781453 2.637720 4.086852 5.462066 6.282150 8.163358 8.461243 2.241069 1.100682 3.318043 2.211702 3.223395 4.257237 4.157823 2.595294 5.468122 4.147567 6.132877 7.540872 7.571616 2.447765 0.000000 2.537163 3.876227 2.087945 5.274865 4.734216 2.050698 4.312633 2.510375 4.897491 6.217354 2.204066 3.280356 1.104151 3.238467 3.309398 3.113052 4.654538 4.327956 2.524978 3.420815 3.883892 4.914652 3.871709 2.902671 4.209421 0.000000 3.985736 2.556102 2.096021 2.462583 3.318744 4.370087 6.167240 6.009493 8.134109 8.859663 3.306653 2.202802 3.258374 1.100810 3.438811 3.327951 4.763627 2.166918 5.537596 4.906414 6.483878 7.779897 7.324441 4.206989 2.879223 3.826127 0.000000 2.775808 2.744101 2.483247 4.960517 5.259898 4.204901 6.475340 4.827433 7.262231 8.623224 3.012692 3.029638 2.789447 2.876522 2.198758 1.103336 3.526375 4.375530 4.941680 5.353306 6.258134 7.331639 6.133917 4.100899 4.119995 2.491605 2.690750 0.000000 3.448971 2.778138 4.091414 5.927207 6.391403 5.853606 8.111251 6.491719 8.947787 10.341918 4.122967 3.794781 4.397865 3.976922 2.171735 1.103748 2.810046 5.462702 6.648009 6.922504 7.961639 9.047867 7.774966 5.150414 4.726908 4.141042 3.471366 1.790625 0.000000 2.763491 3.446421 4.073366 6.692982 6.734618 5.176913 7.458391 5.290836 7.726830 9.331503 3.740771 4.124704 3.842425 4.469134 2.173453 1.103628 2.834803 5.988814 5.687141 6.424805 7.066198 7.996150 6.486064 4.669865 5.137861 3.215489 4.350340 1.792378 1.793031 0.000000 2.720030 3.409182 5.628796 7.844370 7.376089 6.289038 8.349818 6.849017 9.118480 10.443766 4.118964 4.443342 5.066059 5.518557 2.165237 2.824419 1.103005 6.908451 6.990483 7.262342 8.196523 9.211499 8.024524 4.649966 5.062695 4.771803 5.557291 3.839556 3.161819 2.642207 0.000000 3.403982 2.718147 5.613691 7.168788 7.028215 6.826979 8.903479 7.791276 10.147656 11.323577 4.445148 4.112887 5.472987 5.098863 2.165342 2.828745 1.102937 6.423803 7.764382 7.672325 8.948762 10.107907 9.075408 5.107530 4.617580 5.418024 4.874707 3.829154 2.619784 3.205621 1.793356 0.000000 2.639148 2.653221 5.534834 7.205997 6.484497 6.157261 8.001820 7.320338 9.491329 10.443828 3.676157 3.660717 5.019713 5.027612 2.161766 3.511274 1.101224 6.190229 7.121598 6.829414 8.151892 9.321664 8.563703 3.989204 3.924643 5.115215 5.181454 4.345870 3.812703 3.828138 1.795273 1.795738 0.000000 4.613434 5.011355 3.349104 4.190504 2.223295 2.193204 2.161765 4.584407 5.607984 5.273726 3.191430 3.565789 2.948519 3.483333 5.512129 6.098024 6.745936 3.015351 3.293207 1.088244 3.236275 4.623503 5.519539 2.818170 3.475619 3.948090 4.564202 5.488089 6.915199 6.665391 7.295807 7.489479 6.617512 0.000000 6.674223 5.456304 4.017026 0.996772 2.417636 5.343754 5.940409 7.378456 8.767561 8.664907 5.438262 4.456307 5.129737 3.287633 6.581337 6.698757 7.875424 1.967586 6.458574 5.011225 6.746468 8.001117 8.439873 5.822218 4.362645 6.033752 3.446566 5.925600 6.916305 7.652222 8.734720 8.062505 8.000496 4.337015 0.000000 6.477115 8.256701 5.916425 8.756302 8.135043 4.548511 5.196299 2.095184 2.090056 4.452378 6.289727 7.577033 5.099091 7.337075 7.469008 7.027494 8.538025 7.999409 3.253229 5.490131 3.809707 3.326428 1.093873 6.455931 8.355290 4.400236 7.931390 6.448031 7.997109 6.595588 8.241671 9.382079 8.987175 6.544503 9.277688 0.000000 8.121728 9.419153 6.973637 8.370292 6.928185 4.794374 2.825551 4.847567 3.288372 1.017724 7.114710 8.117640 6.248506 7.877990 9.368594 9.604075 10.555995 7.558971 4.051703 4.162775 2.657616 2.073128 4.426828 6.645967 8.273298 6.540818 8.854991 8.899039 10.603580 9.711601 10.700034 11.481558 10.529855 4.931448 8.342658 5.351786 0.000000 8.768882 10.302152 7.737867 9.525156 8.288670 5.591894 4.126951 4.794223 2.546366 1.017816 7.964423 9.117841 6.952691 8.852498 10.027043 10.081601 11.187969 8.749521 4.479796 5.356894 3.358033 2.063839 3.907140 7.604580 9.436630 6.971529 9.757792 9.384668 11.104610 10.011735 11.175220 12.132859 11.271085 6.286610 9.599946 4.562478 1.772527 0.000000 C13H15N5O5 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 0 306.16959999999983 AuxInfo=1/0/N:16,17,23,20,21,12,11,14,22,19,13,18,15,10,9,8,7,6,4,5,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,9.3,10.3,12.3,15.2,16.2,17.2,20.1/rA:38OOOOO1NN2N2N2NCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;;s1;s2s11;s3s6s11;s3s12;s1s2;s15;s15;s4s5s14;s6s8;s6s7;s7s19;s9s10s21;s8s9;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;s20;s4;s23;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4280622 0.1660024 0.1344511 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= 14196 NPrTT= 73681 LenC2= 12201 LenP2D= 38847. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.57D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 251 251 251 251 252 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1152.48755770727 -1152.60243486605 -0.114877158784 -1152.71517222422 -0.112737358173 -1151.83817500047 0.876997223751 -1152.75602534891 -0.917850348437 -1152.84040297214 -0.084377623231 -1152.84771828108 -0.007315308940 -1152.84823367770 -0.000515396617 -1152.84830841659 -0.000074738893 -1152.84833110176 -0.000022685170 -1152.84826126769 0.000069834074 -1152.84826365577 -0.000002388088 -1152.84826231586 0.000001339917 -1152.84826429911 -0.000001983254 -1152.84826437525 -0.000000076136 -1152.84826437746 -0.000000002210 -1152.84826437775 -0.000000000288 -1152.84826437786 -0.000000000111 -1152.84826437786 0.000000000000 -1152.84826438 19 1.147859770001e+03 -6.716568469353e+03 2.405275290164e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 224974 IEndB= 224974 NGot= 402653184 MDV= 402512711 LenX= 402512711 LenY= 402444670 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652540 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= 750000000 NMat= 117 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= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.48D-14 1.00D-09 XBig12= 4.39D+02 1.42D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.48D-14 1.00D-09 XBig12= 2.12D+02 3.01D+00. 114 vectors produced by pass 2 Test12= 1.48D-14 1.00D-09 XBig12= 7.42D-01 8.79D-02. 114 vectors produced by pass 3 Test12= 1.48D-14 1.00D-09 XBig12= 5.74D-04 1.95D-03. 94 vectors produced by pass 4 Test12= 1.48D-14 1.00D-09 XBig12= 1.33D-07 3.28D-05. 18 vectors produced by pass 5 Test12= 1.48D-14 1.00D-09 XBig12= 1.44D-11 2.74D-07. 3 vectors produced by pass 6 Test12= 1.48D-14 1.00D-09 XBig12= 2.86D-15 4.48D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 571 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 248.530 -0.053 186.403 -8.585 -22.406 134.825 428.128 -3.115 333.616 -34.693 -73.678 265.785 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6051.600S 2018-03-28T08:31:32.000+02:00 -18.84167 -18.80472 -18.79883 -18.79160 -18.79112 -14.07151 -14.02552 -14.00870 -14.00372 -13.99696 -10.06684 -10.02236 -10.01384 -9.99617 -9.99332 -9.99050 -9.98996 -9.97778 -9.97011 -9.96187 -9.93868 -9.89860 -9.89797 -1.04973 -1.01070 -0.98050 -0.96810 -0.95329 -0.92249 -0.90375 -0.86345 -0.83068 -0.79361 -0.75958 -0.72448 -0.70410 -0.68949 -0.64385 -0.63975 -0.61132 -0.59664 -0.59504 -0.56532 -0.54767 -0.53745 -0.52082 -0.50969 -0.49921 -0.47642 -0.46520 -0.46096 -0.45950 -0.44563 -0.43351 -0.43098 -0.42610 -0.41694 -0.41276 -0.40659 -0.39963 -0.39366 -0.38204 -0.37098 -0.36589 -0.36134 -0.35759 -0.35104 -0.34945 -0.33306 -0.32106 -0.31910 -0.31523 -0.30555 -0.29790 -0.28252 -0.26488 -0.26169 -0.24922 -0.24542 -0.23712 -0.23211 -0.22846 -0.20409 -0.19956 -0.09519 -0.06371 -0.03983 -0.01936 0.00441 0.01504 0.03267 0.05521 0.06172 0.07780 0.08380 0.08699 0.09208 0.09962 0.10303 0.10599 0.10799 0.11212 0.11657 0.12080 0.12754 0.12873 0.13424 0.14328 0.15245 0.16402 0.16638 0.17291 0.18268 0.18482 0.18803 0.19256 0.19559 0.19872 0.20626 0.22056 0.22926 0.23020 0.23620 0.24190 0.24521 0.24903 0.26036 0.26372 0.26877 0.27340 0.28065 0.28465 0.28998 0.30206 0.30650 0.31408 0.32216 0.32615 0.32950 0.33490 0.33718 0.34616 0.34839 0.35798 0.36384 0.36897 0.37498 0.38411 0.38793 0.39453 0.39641 0.40459 0.40809 0.41608 0.42277 0.43484 0.43872 0.44662 0.45377 0.47117 0.47642 0.49770 0.50505 0.51285 0.52581 0.53445 0.54277 0.56283 0.57245 0.57895 0.59375 0.60386 0.61590 0.62008 0.63902 0.65472 0.65913 0.67138 0.67611 0.68957 0.69378 0.71175 0.72534 0.73133 0.75707 0.77548 0.80044 0.80654 0.82297 0.82726 0.83227 0.84009 0.84476 0.86202 0.87281 0.89255 0.91010 0.91855 0.93339 0.94646 0.94819 0.96116 0.97446 0.98909 0.99847 1.00845 1.02907 1.04069 1.05727 1.07757 1.08532 1.10132 1.10685 1.12679 1.13742 1.15295 1.16120 1.16930 1.18852 1.21409 1.22221 1.23832 1.27920 1.29355 1.30784 1.32197 1.35213 1.39521 1.43767 1.47319 1.50791 1.55087 1.60011 1.68777 1.72146 1.77394 1.84419 22.32430 22.36397 22.41939 22.45920 22.48225 22.49846 22.54938 22.57486 22.58063 22.62115 22.63009 22.63393 22.70843 31.44886 31.47882 31.51938 31.54358 31.56497 41.41809 41.50338 41.51321 41.54538 41.57174 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 O O O O O N N N N N 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 -0.262746 -0.270985 -0.233861 -0.390653 -0.251641 -0.189194 -0.086939 -0.048922 -0.063518 -0.610533 -0.172128 -0.157880 -0.103328 -0.141483 0.331352 -0.685628 -0.695565 0.212119 0.156859 -0.218449 -0.100320 0.161856 -0.363623 0.278656 0.276241 0.302131 0.286950 0.270023 0.223909 0.229980 0.224722 0.222094 0.244352 0.316920 0.388275 0.243963 0.344121 0.332875 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 O O O O O N N N N N C C C C C C C C C C C C C -0.262746 -0.270985 -0.233861 -0.002379 -0.251641 -0.189194 -0.086939 -0.048922 -0.063518 0.066463 0.106528 0.118361 0.198802 0.145466 0.331352 0.038284 -0.004397 0.212119 0.156859 0.098470 -0.100320 0.161856 -0.119660 0.00000 -8.13337535e-01 7.19945100e-01 -2.28498686e-01 2.48530013e+02 -5.33909423e-02 1.86403037e+02 -8.58519765e+00 -2.24064724e+01 1.34824882e+02 -10.5363 -6.3640 -3.2065 -0.0007 -0.0007 0.0004 20.3426 27.0097 44.2698 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.1630 26.7425 44.2515 51.2812 79.4633 105.2788 112.3788 136.6131 159.8882 175.1979 188.6254 203.9195 227.2336 250.9890 252.3876 264.3704 278.7125 298.1734 329.5070 352.8664 379.3616 397.2563 408.9156 486.0771 509.5988 514.5476 543.3426 547.4849 561.8717 570.8715 603.1423 610.7343 622.0310 648.4591 654.4387 670.1153 686.8671 700.4377 712.8144 732.9037 736.9386 772.9923 797.9260 836.9575 847.3223 857.3831 859.4449 868.7172 896.2369 923.0350 929.4935 934.9851 952.5652 960.8999 989.1669 992.9640 1003.2874 1020.2926 1039.6998 1056.1801 1085.5629 1126.4168 1139.3891 1186.7108 1200.1429 1206.8313 1221.7196 1229.7544 1251.3147 1256.9494 1264.5223 1271.1743 1288.8210 1300.3630 1308.4687 1314.8522 1324.2367 1356.5679 1370.5399 1383.8069 1385.0570 1397.6391 1405.2288 1431.3092 1453.5308 1458.4156 1462.6702 1474.9538 1485.6779 1545.4102 1578.7870 1632.7031 1641.9837 2995.4408 3010.1979 3053.6026 3074.3875 3087.4537 3088.9098 3098.3298 3099.8190 3113.0673 3124.2690 3167.3993 3225.7719 3500.8395 3540.2156 3695.4520 6.5116 4.7336 5.6154 7.4470 5.0076 8.9384 5.3758 5.5344 5.9151 1.4919 2.1623 6.9161 4.9408 5.3859 1.1283 3.4121 5.3058 4.2746 6.6982 2.8923 4.0821 3.1660 5.6137 4.3062 8.8005 1.2317 4.6886 1.0452 4.0705 4.0133 6.4468 1.8568 3.9717 5.2446 4.8579 8.0454 5.1074 7.0356 4.6632 7.3545 4.3940 5.6461 8.7520 6.1059 8.3407 2.6892 2.0436 2.6123 5.6279 1.6514 1.4307 4.0860 2.0731 2.4114 1.3289 4.6207 6.9629 5.1101 3.0731 2.9048 2.2513 4.3310 1.8598 2.0679 2.3834 2.1026 1.4242 2.1238 1.4979 2.1350 3.3082 1.6323 1.4383 2.6511 1.6074 4.1054 1.4750 2.6788 1.7987 2.8839 1.3075 1.2154 1.3680 2.8012 1.0500 1.0536 3.6659 1.0693 1.0493 8.3233 1.8635 2.7815 8.2644 1.0355 1.0357 1.0866 1.0874 1.0889 1.0873 1.1005 1.1002 1.0996 1.1010 1.0921 1.1006 1.0640 1.0443 1.1056 0.0016 0.0020 0.0065 0.0115 0.0186 0.0584 0.0400 0.0609 0.0891 0.0270 0.0453 0.1694 0.1503 0.1999 0.0423 0.1405 0.2428 0.2239 0.4285 0.2122 0.3461 0.2944 0.5531 0.5994 1.3465 0.1921 0.8155 0.1846 0.7571 0.7706 1.3818 0.4081 0.9054 1.2994 1.2258 2.1286 1.4197 2.0337 1.3960 2.3275 1.4060 1.9877 3.2831 2.5200 3.5282 1.1647 0.8893 1.1615 2.6634 0.8290 0.7283 2.1046 1.1083 1.3118 0.7661 2.6843 4.1294 3.1342 1.9572 1.9092 1.5631 3.2377 1.4225 1.7158 2.0226 1.8043 1.2525 1.8923 1.3819 1.9874 3.1167 1.5540 1.4076 2.6412 1.6214 4.1817 1.5240 2.9045 1.9906 3.2537 1.4779 1.3988 1.5916 3.3811 1.3070 1.3203 4.6209 1.3706 1.3646 11.7120 2.7367 4.3686 13.1280 5.4745 5.5291 5.9695 6.0554 6.1158 6.1122 6.2244 6.2288 6.2787 6.3321 6.4555 6.7475 7.6832 7.7111 8.8958 0.3356 0.4562 2.0227 1.9933 3.9844 1.2668 0.3934 2.5659 2.9709 1.4656 1.9373 0.4708 4.1641 7.3345 2.2800 11.1270 3.5354 0.6767 2.4566 1.7569 1.9555 7.0858 5.5601 12.8719 3.0643 266.7340 5.8363 1.1210 0.5327 51.6649 9.9040 87.9193 15.0196 38.4551 11.6733 3.0746 39.0089 21.0008 43.6303 11.3483 17.2195 119.4466 9.0404 14.4285 6.8742 4.5015 48.3771 3.8723 49.8327 8.2441 11.6220 110.8578 11.1110 5.3001 4.2338 193.9224 29.9431 97.8533 56.8041 85.8597 114.3056 25.1094 42.5310 67.9995 69.5656 22.3853 3.2748 166.7696 7.7040 11.7312 82.7176 27.8258 12.9862 57.3680 26.6228 18.1048 11.4011 87.8597 39.8333 10.4868 46.1184 34.7960 13.0313 59.0490 5.3556 2.0883 26.8466 1.2915 13.2925 68.5626 36.7213 689.0057 140.0125 9.9547 11.9383 9.0356 5.5107 20.1857 6.2703 10.7417 5.6347 20.4727 16.6536 16.6209 31.3479 40.1746 128.5674 49.2025 8 8 8 8 8 7 7 7 7 7 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 -0.09 -0.04 0.01 -0.03 0.05 -0.05 0.01 -0.12 -0.01 0.31 -0.11 0.13 0.02 -0.04 -0.01 -0.02 -0.07 -0.07 -0.06 -0.04 -0.10 0.04 0.06 0.06 0.04 0.16 0.11 -0.02 0.14 0.03 -0.03 -0.07 -0.03 0.02 -0.01 -0.02 -0.01 -0.09 -0.05 0.05 -0.05 0.00 -0.10 0.03 -0.02 -0.14 0.04 -0.01 -0.13 0.08 -0.03 0.12 -0.07 0.03 0.00 0.00 -0.01 -0.06 -0.10 -0.12 -0.02 0.02 -0.03 0.00 0.11 0.04 0.06 0.13 0.11 -0.05 -0.10 -0.04 0.06 0.02 -0.01 0.01 -0.10 -0.07 0.04 -0.03 -0.01 -0.09 0.00 -0.02 -0.14 0.12 -0.02 -0.21 0.02 0.00 -0.18 0.06 -0.02 -0.13 0.12 -0.04 -0.11 0.08 -0.03 -0.08 -0.15 -0.17 0.37 -0.12 0.16 0.09 0.18 0.17 -0.05 0.10 -0.02 0.00 0.20 0.08 -0.02 0.08 -0.16 -0.02 -0.04 0.21 0.01 0.00 -0.02 0.15 0.05 -0.02 0.00 -0.04 -0.07 -0.03 0.00 -0.06 0.00 -0.01 -0.02 -0.07 0.01 0.00 -0.06 0.01 0.08 -0.01 -0.01 0.09 -0.06 0.10 -0.05 -0.09 0.03 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