Gaussian 09 GINC-KIMIK2026 CBGUSER 000200192 EM64L-G09RevD.01 5-Nov-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 250.18739999999985 0 1 AuxInfo=1/0/N:20,8,6,7,13,15,16,12,17,18,10,4,5,9,14,11,19,3,1,2/E:(3,4)(6,7)(9,10)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,19.1/rA:43O1ONCCCCCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s1s10;s11;s12;s13;s14;s14;s15;s16;s2s17s18;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4128.inp" -scrdir="/scratch/" chk=000200192.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 000200192 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 20 20 20 11 19 20 4 5 9 6 21 22 7 23 24 8 25 26 8 27 28 29 30 10 31 32 11 33 34 12 13 35 14 36 15 16 17 37 18 38 19 39 19 40 41 42 43 1.2166 1.3731 1.4491 1.5008 1.5011 1.4993 1.5379 1.1115 1.1112 1.538 1.1119 1.1111 1.5338 1.1045 1.1085 1.5337 1.1087 1.1046 1.1054 1.1062 1.5375 1.1112 1.1136 1.5109 1.1084 1.1127 1.4832 1.3443 1.0872 1.4627 1.1025 1.4126 1.4071 1.3871 1.0921 1.3954 1.0921 1.412 1.088 1.4018 1.0847 1.0937 1.0937 1.0983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 4 4 5 3 3 3 6 6 21 3 3 3 7 7 23 4 4 4 8 8 25 5 5 5 8 8 27 6 6 6 7 7 29 3 3 3 10 10 31 9 9 9 11 11 33 1 1 10 11 11 13 12 12 14 13 13 15 14 14 17 14 14 18 15 15 19 16 16 19 2 2 17 2 2 2 41 41 42 2 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 20 5 9 9 6 21 22 21 22 22 7 23 24 23 24 24 8 25 26 25 26 26 8 27 28 27 28 28 7 29 30 29 30 30 10 31 32 31 32 32 11 33 34 33 34 34 10 12 12 13 35 35 14 36 36 15 16 16 17 37 37 18 38 38 19 39 39 19 40 40 17 18 18 41 42 43 42 43 43 118.0633 110.9502 110.8976 110.6511 109.9095 112.6713 107.7887 109.8609 109.5326 106.9804 109.8569 107.6998 112.7319 109.3863 109.8996 107.1647 111.0115 109.7226 109.298 110.5827 109.5572 106.5601 111.1401 109.2393 109.659 109.5699 110.5861 106.5297 109.8494 110.1998 110.1765 110.1867 110.1759 106.1962 108.485 113.7861 109.98 109.9857 108.7336 105.7587 111.8091 110.5665 109.1984 110.16 110.1743 104.6934 122.4007 122.342 115.2573 120.7146 116.6195 122.6658 125.6397 118.9104 115.4498 122.0247 119.0715 118.9037 121.0092 119.5098 119.4809 121.2603 119.7305 119.0092 118.724 121.8414 119.4347 118.4547 119.9755 121.5698 112.6949 125.6572 121.6479 110.3289 110.3294 101.6893 112.0685 110.9854 110.9798 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 19 19 19 5 5 5 9 9 9 4 4 4 9 9 9 4 4 4 5 5 5 3 3 3 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 3 3 3 31 31 31 32 32 32 9 9 33 33 34 34 1 1 10 10 11 11 35 35 12 12 36 36 13 13 16 16 13 13 15 15 14 14 37 37 14 14 38 38 15 15 39 39 16 16 40 40 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 20 20 20 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 17 18 41 42 43 6 21 22 6 21 22 7 23 24 7 23 24 10 31 32 10 31 32 8 25 26 8 25 26 8 25 26 8 27 28 8 27 28 8 27 28 7 29 30 7 29 30 7 29 30 6 29 30 6 29 30 6 29 30 11 33 34 11 33 34 11 33 34 1 12 1 12 1 12 13 35 13 35 14 36 14 36 15 16 15 16 17 37 17 37 18 38 18 38 19 39 19 39 19 40 19 40 2 18 2 18 2 17 2 17 179.874 -0.1123 62.231 -62.1399 -179.9513 59.868 -63.0121 179.186 -176.7364 60.3835 -57.4184 -59.7257 -178.7846 63.2084 176.7373 57.6783 -60.3287 84.122 -38.6421 -157.0703 -152.3106 84.9253 -33.5029 -57.5616 179.9067 63.3977 66.9588 -55.5728 -172.0818 -175.8075 61.6609 -54.8481 57.3833 -63.6355 179.9619 175.402 54.3832 -62.0193 -67.2043 171.7769 55.3744 55.1711 176.7546 -66.3838 177.2031 -61.2135 55.6482 -65.6354 55.948 172.8097 -55.1361 -176.7274 66.4192 65.6884 -55.903 -172.7564 -177.1776 61.2311 -55.6223 173.0543 -63.8101 50.8678 -61.9092 61.2264 175.9044 53.463 176.5986 -68.7235 0.2582 -179.7765 -123.1076 56.8577 121.8838 -58.1509 0.3907 -179.552 -179.5747 0.4827 -179.9822 0.1431 -0.0431 -179.9178 4.504 -175.5988 -175.6175 4.2797 179.9892 0.109 0.0918 -179.7884 179.9294 0.0073 -0.1702 179.9077 0.027 -179.9378 179.9073 -0.0575 0.1252 -179.9106 -179.9521 0.0121 179.9396 -0.0734 -0.0947 179.8923 179.9834 -0.0018 0.0198 -179.9654 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 243 258 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 43 43 43 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= 13861 NPrTT= 69867 LenC2= 10414 LenP2D= 32648. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 6.15D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 243 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00150 0.00269 0.00462 0.00511 0.00550 0.00721 0.00941 0.01042 0.01072 0.01574 0.01752 0.01937 0.01983 0.02012 0.02048 0.02050 0.02061 0.02087 0.02098 0.02111 0.02120 0.02152 0.02204 0.02842 0.02988 0.03370 0.03933 0.04016 0.04222 0.04407 0.04498 0.04884 0.04982 0.05101 0.05367 0.05443 0.05834 0.06045 0.06648 0.07851 0.07940 0.07982 0.08461 0.08850 0.08991 0.09202 0.09250 0.09407 0.09956 0.10614 0.11943 0.12148 0.12572 0.13060 0.14992 0.15484 0.15885 0.15974 0.15998 0.16000 0.16006 0.16011 0.16040 0.16063 0.16389 0.18669 0.20876 0.21273 0.21976 0.22146 0.22325 0.23017 0.23892 0.24089 0.24372 0.24867 0.25047 0.25502 0.27134 0.27526 0.28152 0.28327 0.28760 0.29059 0.31023 0.31561 0.31885 0.32099 0.32223 0.32331 0.32380 0.32461 0.32468 0.32706 0.32733 0.32752 0.32851 0.33047 0.33109 0.33180 0.33223 0.33409 0.33577 0.33682 0.33884 0.34391 0.34443 0.34579 0.34685 0.35050 0.35377 0.35612 0.37245 0.38999 0.40755 0.41632 0.44344 0.44966 0.45613 0.47755 0.51023 0.56374 0.85217 RFO step: Lambda=-4.03480267D-09. 1 2 0.00041649 0.00000014 0.00000005 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 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 2.40408 2.64065 2.77284 2.80827 2.81100 2.80514 2.91486 2.12489 2.08883 2.91404 2.09008 2.12346 2.92029 2.09253 2.09255 2.91968 2.09250 2.09220 2.09115 2.09759 2.90542 2.11586 2.08754 2.89592 2.09551 2.09902 2.80587 2.59403 2.07457 2.76283 2.08078 2.70326 2.68961 2.64463 2.06950 2.66269 2.07260 2.68815 2.06762 2.67972 2.06690 2.09170 2.09168 2.07758 2.05647 1.93889 1.96935 1.94278 1.94373 1.93259 1.89817 1.90403 1.91365 1.87018 1.94210 1.88680 1.93909 1.92237 1.90107 1.87115 1.93383 1.90846 1.89752 1.93302 1.90998 1.87989 1.93133 1.89730 1.90945 1.91124 1.93303 1.88045 1.91706 1.93017 1.90857 1.93112 1.90840 1.86772 1.96536 1.95637 1.89047 1.91213 1.88257 1.85182 1.97591 1.95879 1.89586 1.88998 1.89193 1.84585 2.12288 2.13374 2.02644 2.11384 2.04178 2.12755 2.23804 2.01093 2.03421 2.15524 2.07548 2.05246 2.11569 2.09127 2.07623 2.12888 2.07464 2.07966 2.09512 2.12231 2.06576 2.07912 2.08832 2.11575 2.00982 2.17826 2.09511 1.94053 1.94026 1.83339 1.91567 1.91623 1.91624 3.13842 -0.00267 1.07148 -1.06845 -3.14001 1.01998 -1.10191 3.13073 -3.06742 1.09387 -0.95667 -1.02450 -3.13761 1.09699 3.04819 0.93508 -1.11350 1.24174 -0.92386 -2.96103 -2.84775 1.26984 -0.76734 -0.98482 -3.12028 1.11480 1.15359 -0.98186 -3.02997 -3.08649 1.06124 -0.98686 0.99289 -1.10661 3.12737 3.08503 0.98553 -1.06367 -1.15061 3.03307 0.98387 0.94356 3.07999 -1.15077 3.06464 -1.08212 0.97030 -1.14863 0.98780 3.04022 -0.94740 -3.08327 1.14703 1.14375 -0.99212 -3.04500 -3.06803 1.07928 -0.97360 2.87179 -1.26526 0.76935 -1.22156 0.92458 2.95919 0.78678 2.93291 -1.31566 -0.10245 3.05557 -2.28619 0.87184 2.00221 -1.12295 -0.00911 3.13865 3.11594 -0.01949 -3.13491 0.00436 0.00021 3.13948 -0.00348 3.13627 3.14047 -0.00297 3.13947 -0.00133 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-0.00004 -0.00001 0.00004 0.00003 0.00003 0.00010 0.00011 0.00009 0.00019 0.00020 0.00018 -0.00008 -0.00006 -0.00006 -0.00015 -0.00012 -0.00013 0.00014 0.00017 0.00012 0.00018 0.00021 0.00017 -0.00003 -0.00001 0.00001 -0.00004 -0.00002 0.00000 -0.00007 -0.00004 -0.00002 -0.00005 -0.00009 -0.00008 -0.00004 -0.00007 -0.00006 -0.00007 -0.00010 -0.00009 -0.00009 -0.00008 -0.00010 -0.00008 -0.00007 -0.00010 -0.00009 -0.00008 -0.00010 0.00013 0.00013 0.00014 0.00016 0.00016 0.00017 0.00013 0.00013 0.00014 0.00043 0.00049 0.00046 0.00044 0.00050 0.00047 0.00045 0.00050 0.00047 -0.00031 -0.00030 -0.00034 -0.00033 -0.00032 -0.00031 -0.00008 -0.00009 -0.00009 -0.00010 0.00006 0.00004 0.00007 0.00005 0.00014 0.00010 0.00015 0.00012 0.00000 -0.00002 0.00003 0.00001 -0.00001 0.00004 -0.00004 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00002 0.00002 -0.00002 -0.00002 0.00002 -0.00001 0.00003 0.00000 -0.00003 0.00000 -0.00003 0.00000 2.40408 2.64064 2.77284 2.80821 2.81098 2.80509 2.91488 2.12489 2.08883 2.91403 2.09008 2.12347 2.92029 2.09254 2.09255 2.91968 2.09250 2.09221 2.09115 2.09760 2.90542 2.11588 2.08753 2.89590 2.09551 2.09903 2.80587 2.59402 2.07457 2.76286 2.08077 2.70326 2.68960 2.64463 2.06950 2.66270 2.07260 2.68815 2.06762 2.67972 2.06690 2.09170 2.09169 2.07758 2.05648 1.93887 1.96938 1.94284 1.94370 1.93259 1.89823 1.90404 1.91362 1.87017 1.94211 1.88682 1.93909 1.92233 1.90108 1.87114 1.93385 1.90848 1.89750 1.93299 1.91002 1.87988 1.93134 1.89731 1.90945 1.91126 1.93300 1.88043 1.91710 1.93015 1.90856 1.93112 1.90840 1.86771 1.96532 1.95642 1.89048 1.91210 1.88256 1.85184 1.97594 1.95878 1.89586 1.89002 1.89189 1.84584 2.12289 2.13376 2.02641 2.11390 2.04177 2.12749 2.23799 2.01099 2.03421 2.15523 2.07549 2.05246 2.11570 2.09126 2.07622 2.12887 2.07464 2.07967 2.09511 2.12232 2.06576 2.07912 2.08832 2.11574 2.00982 2.17825 2.09511 1.94052 1.94027 1.83339 1.91568 1.91623 1.91624 3.13838 -0.00268 1.07152 -1.06842 -3.13998 1.02008 -1.10180 3.13082 -3.06723 1.09408 -0.95649 -1.02458 -3.13766 1.09693 3.04804 0.93496 -1.11363 1.24188 -0.92369 -2.96091 -2.84757 1.27005 -0.76717 -0.98485 -3.12029 1.11481 1.15355 -0.98188 -3.02997 -3.08655 1.06120 -0.98689 0.99284 -1.10670 3.12730 3.08499 0.98546 -1.06374 -1.15068 3.03297 0.98378 0.94347 3.07992 -1.15087 3.06455 -1.08219 0.97021 -1.14872 0.98772 3.04012 -0.94727 -3.08314 1.14717 1.14391 -0.99196 -3.04483 -3.06790 1.07942 -0.97346 2.87222 -1.26477 0.76982 -1.22111 0.92508 2.95967 0.78723 2.93342 -1.31518 -0.10277 3.05527 -2.28653 0.87150 2.00189 -1.12326 -0.00919 3.13856 3.11584 -0.01959 -3.13485 0.00440 0.00028 3.13953 -0.00334 3.13637 3.14062 -0.00285 3.13946 -0.00136 -0.00027 -3.14109 -3.13900 0.00174 0.00082 3.14156 -0.00052 -3.14115 3.14031 -0.00032 -0.00057 3.14060 -3.14131 -0.00014 -3.14030 0.00078 0.00036 3.14144 3.14079 -0.00025 -0.00038 -3.14141 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.001727 0.000417 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.492083e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 20 20 20 11 19 20 4 5 9 6 21 22 7 23 24 8 25 26 8 27 28 29 30 10 31 32 11 33 34 12 13 35 14 36 15 16 17 37 18 38 19 39 19 40 41 42 43 1.2722 1.3974 1.4673 1.4861 1.4875 1.4844 1.5425 1.1244 1.1054 1.542 1.106 1.1237 1.5454 1.1073 1.1073 1.545 1.1073 1.1071 1.1066 1.11 1.5375 1.1197 1.1047 1.5325 1.1089 1.1108 1.4848 1.3727 1.0978 1.462 1.1011 1.4305 1.4233 1.3995 1.0951 1.409 1.0968 1.4225 1.0941 1.418 1.0938 1.1069 1.1069 1.0994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 19 4 4 5 3 3 3 6 6 21 3 3 3 7 7 23 4 4 4 8 8 25 5 5 5 8 8 27 6 6 6 7 7 29 3 3 3 10 10 31 9 9 9 11 11 33 1 1 10 11 11 13 12 12 14 13 13 15 14 14 17 14 14 18 15 15 19 16 16 19 2 2 17 2 2 2 41 41 42 2 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 20 5 9 9 6 21 22 21 22 22 7 23 24 23 24 24 8 25 26 25 26 26 8 27 28 27 28 28 7 29 30 29 30 30 10 31 32 31 32 32 11 33 34 33 34 34 10 12 12 13 35 35 14 36 36 15 16 16 17 37 37 18 38 38 19 39 39 19 40 40 17 18 18 41 42 43 42 43 43 117.827 111.0904 112.8354 111.3131 111.3675 110.7292 108.7571 109.0928 109.6438 107.1537 111.2743 108.1056 111.1016 110.1435 108.923 107.209 110.8005 109.3468 108.7201 110.7541 109.4336 107.7097 110.6568 108.7072 109.4032 109.506 110.7546 107.7417 109.8397 110.5904 109.3529 110.6451 109.3435 107.0126 112.6066 112.092 108.316 109.5568 107.8631 106.1016 113.2112 112.2305 108.6246 108.2881 108.3997 105.7596 121.6321 122.2542 116.1067 121.1144 116.9852 121.8995 128.2301 115.2181 116.5517 123.486 118.9164 117.5975 121.22 119.8208 118.9592 121.9756 118.8684 119.156 120.0413 121.5993 118.3594 119.1247 119.6518 121.2235 115.1541 124.805 120.0409 111.1843 111.1688 105.0454 109.7599 109.7921 109.7924 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 19 19 19 5 5 5 9 9 9 4 4 4 9 9 9 4 4 4 5 5 5 3 3 3 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 3 3 3 31 31 31 32 32 32 9 9 33 33 34 34 1 1 10 10 11 11 35 35 12 12 36 36 13 13 16 16 13 13 15 15 14 14 37 37 14 14 38 38 15 15 39 39 16 16 40 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 19 19 20 20 20 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 17 18 41 42 43 6 21 22 6 21 22 7 23 24 7 23 24 10 31 32 10 31 32 8 25 26 8 25 26 8 25 26 8 27 28 8 27 28 8 27 28 7 29 30 7 29 30 7 29 30 6 29 30 6 29 30 6 29 30 11 33 34 11 33 34 11 33 34 1 12 1 12 1 12 13 35 13 35 14 36 14 36 15 16 15 16 17 37 17 37 18 38 18 38 19 39 19 39 19 40 19 40 2 18 2 18 2 17 2 179.8181 -0.1531 61.3912 -61.2176 -179.9094 58.4404 -63.135 179.3774 -175.7501 62.6744 -54.8131 -58.6997 -179.7717 62.8531 174.6482 53.5763 -63.799 71.1465 -52.9331 -169.6545 -163.164 72.7563 -43.9651 -56.4262 -178.7789 63.8733 66.096 -56.2567 -173.6045 -176.8426 60.8047 -56.5431 56.8883 -63.4041 179.1852 176.7592 56.4667 -60.944 -65.9253 173.7822 56.3715 54.0619 176.4705 -65.9345 175.5907 -62.0006 55.5944 -65.8117 56.5969 174.1919 -54.2822 -176.6583 65.7199 65.532 -56.8441 -174.4659 -175.7854 61.8384 -55.7833 164.5414 -72.4942 44.0808 -69.99 52.9744 169.5493 45.0792 168.0435 -75.3815 -5.8701 175.0714 -130.989 49.9525 114.7183 -64.3402 -0.5221 179.8312 178.53 -1.1167 -179.6169 0.2497 0.0123 179.8788 -0.1995 179.6948 179.9355 -0.1702 179.8783 -0.0765 -0.0173 -179.9721 -179.851 0.0974 0.0495 179.998 -0.0293 -179.9735 179.9259 -0.0183 -0.0341 179.9419 -179.9824 -0.0064 -179.9271 0.0455 0.0188 179.9914 179.9556 -0.0142 -0.02 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.18739999999985 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11.662871 11.240668 10.674901 11.933781 13.173423 13.063615 12.761076 9.253178 9.253893 7.137715 7.322728 4.736120 5.636103 2.503165 5.006515 0.000000 7.205467 2.790692 10.956453 11.498829 12.048982 12.832098 13.339278 13.839714 9.684710 8.485127 7.125346 5.948151 4.654339 3.459357 3.926728 2.169461 3.459685 1.093754 2.194345 2.596099 11.771034 10.816105 11.787623 12.342732 13.316511 12.705678 13.234475 14.150434 14.775251 14.159454 9.823259 9.602135 8.598765 8.666679 6.317084 4.725463 5.021823 2.484491 4.350519 0.000000 9.288567 2.133557 12.803409 13.160185 13.999965 14.455205 15.244011 15.591053 11.588410 10.290922 9.050319 7.741308 6.580835 5.217652 5.130841 4.231137 4.100299 2.882268 2.778380 1.106881 13.409396 12.362441 13.845445 14.281560 14.812067 14.315961 15.140829 16.118362 16.500453 15.900275 11.681615 11.646062 10.212563 10.463324 7.877059 6.846000 6.126368 4.756571 4.518858 2.390864 0.000000 9.282108 2.133358 12.748639 13.241368 13.914444 14.466006 15.099671 15.564418 11.591710 10.275371 9.042093 7.734902 6.576442 5.214360 5.127204 4.229327 4.097450 2.881658 2.776919 1.106871 13.621778 12.472864 13.662084 14.315810 14.915396 14.210359 14.877421 15.961765 16.428870 15.981081 11.844439 11.544828 10.336510 10.279855 7.869504 6.842437 6.122007 4.755222 4.515859 2.392440 1.810735 0.000000 10.403945 2.049208 13.639984 13.961590 14.897563 15.150918 16.040294 16.356010 12.535825 11.145167 10.021222 8.623086 7.582236 6.136979 5.711085 5.366085 4.429010 3.965416 3.326049 1.099408 14.317485 13.102377 14.756662 15.282462 15.485885 14.897990 15.834997 16.959990 17.197467 16.756720 12.745092 12.625673 11.040171 11.163075 8.583470 8.004290 6.583445 6.055443 4.476859 3.690216 1.804992 1.804988 0.000000 1.3512965 0.0751794 0.0720398 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= 228 228 228 228 228 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 13861 NPrTT= 69867 LenC2= 10293 LenP2D= 32318. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 6.49D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 228 228 228 228 228 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -865.237478348874 -865.369097730242 -0.131619381368 -865.520574570290 -0.151476840048 -862.987451357961 2.533123212329 -865.359393040258 -2.371941682297 -865.597605188322 -0.238212148064 -865.606654392437 -0.009049204115 -865.608242108184 -0.001587715747 -865.608510412378 -0.000268304194 -865.608517356597 -0.000006944219 -865.608582552593 -0.000065195995 -865.608581462454 0.000001090139 -865.608583364184 -0.000001901731 -865.608583445626 -0.000000081442 -865.608583481077 -0.000000035451 -865.608583482543 -0.000000001466 -865.608583482736 -0.000000000193 -865.608583482714 0.000000000022 -865.608583482696 0.000000000018 -865.608583483 19 8.619106627948e+02 -4.796360612957e+03 1.678553480362e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255395. IVT= 203136 IEndB= 203136 NGot= 939524096 MDV= 477803190 LenX= 477803190 LenY= 477742233 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.30029763e+00 5.21457076e-01 -9.11720561e-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 41 42 43 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007572726 -0.076135620 -0.018406206 0.006736537 0.008001304 0.002654365 -0.005699693 -0.014005607 -0.010617220 0.006889382 0.006014960 0.011096031 0.005380974 0.006828087 0.009135842 0.001883570 0.005777591 -0.002932756 -0.002475429 -0.003606978 0.004971347 -0.004975509 0.003326002 0.000925265 0.000346884 0.006674918 0.010579517 -0.008971915 0.001009567 0.001398536 0.012435632 0.068585235 0.015280321 -0.020643795 0.003414801 0.001304779 0.026033885 -0.009619166 -0.002018522 -0.012012015 -0.008096452 -0.002308715 -0.004811734 0.008533006 0.002452542 -0.000884879 -0.006886512 -0.001628901 -0.005549157 -0.000513896 -0.000269943 0.004922628 -0.002685813 -0.001024289 -0.002026704 0.009580619 0.002996384 0.003880194 0.012504697 0.004111595 -0.002077924 -0.005109084 -0.002601778 -0.002334815 -0.001597567 0.000125248 -0.000121801 0.001532011 -0.003142147 -0.001181769 -0.002016211 -0.005377160 -0.000392745 0.000570333 -0.002509356 0.000661531 -0.001729335 0.000134156 0.001512228 -0.000186319 -0.001373155 -0.001560412 -0.001922434 0.000015949 -0.000879549 0.000949518 0.000453159 0.000423689 -0.002021099 -0.001925071 -0.002309096 0.000259405 -0.002148106 -0.001248968 0.005448524 -0.001828714 0.002145554 -0.000202314 -0.000966466 0.000078373 -0.002193002 -0.001761928 0.000566782 0.006067045 0.001301677 -0.004193938 0.002130521 -0.000096025 -0.000629189 0.001553081 0.000785801 -0.001702878 -0.002636075 -0.000833112 0.002196894 0.002939373 0.001025454 0.005089480 -0.003304220 -0.001168536 0.003249933 -0.004670310 -0.006916530 0.003336043 -0.007797794 0.002735776 0.006486450 -0.004764790 -0.001629108 0.076135620 0.010764696 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -865.620274674826 -865.620329195297 -0.000054520471 -865.620329276754 -0.000000081457 -865.620329448232 -0.000000171478 -865.620329505365 -0.000000057132 -865.620329520010 -0.000000014645 -865.620329520486 -0.000000000477 -865.620329520587 -0.000000000100 -865.620329520615 -0.000000000029 -865.620329521 9 8.611896537651e+02 -4.767207996827e+03 1.664351084646e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255395. IVT= 203136 IEndB= 203136 NGot= 939524096 MDV= 477803190 LenX= 477803190 LenY= 477742233 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= 30381 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 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 -18.808564 -18.736453 -13.976138 -9.980919 -9.974286 -9.962668 -9.924149 -9.921924 -9.920435 -9.920227 -9.919417 -9.916778 -9.906763 -9.904987 -9.904869 -9.903610 -9.894058 -9.883620 -9.883121 -9.881488 -0.984220 -0.929221 -0.828974 -0.792524 -0.731255 -0.715942 -0.697021 -0.688887 -0.674046 -0.667917 -0.645596 -0.597541 -0.568675 -0.564572 -0.550203 -0.535277 -0.512341 -0.491691 -0.480615 -0.467046 -0.446940 -0.436824 -0.429716 -0.425615 -0.414267 -0.412039 -0.397100 -0.391375 -0.390034 -0.386246 -0.378583 -0.370901 -0.365156 -0.355228 -0.353864 -0.347871 -0.332825 -0.331785 -0.326155 -0.321786 -0.312391 -0.307137 -0.298289 -0.292357 -0.291717 -0.288224 -0.272361 -0.262328 -0.260171 -0.248203 -0.240862 -0.195213 -0.190076 -0.153466 -0.098373 -0.050772 -0.024196 0.031309 0.031375 0.080207 0.083029 0.087461 0.092106 0.099819 0.102670 0.108368 0.111416 0.115270 0.123554 0.131394 0.132937 0.137954 0.144981 0.148340 0.157028 0.157791 0.160066 0.163906 0.165648 0.170109 0.175469 0.185233 0.191459 0.195183 0.197197 0.201696 0.208410 0.208645 0.210404 0.220021 0.220145 0.220980 0.229788 0.237893 0.247307 0.252139 0.259621 0.261489 0.268811 0.271685 0.279815 0.283284 0.286955 0.288917 0.296552 0.300325 0.307009 0.310531 0.314007 0.329834 0.330984 0.341212 0.343078 0.348736 0.352840 0.355249 0.363532 0.372492 0.374969 0.378463 0.383598 0.389128 0.393514 0.399389 0.405826 0.408418 0.422877 0.424296 0.427181 0.431001 0.438933 0.442865 0.449513 0.468413 0.477362 0.480348 0.489129 0.495793 0.498080 0.508567 0.523879 0.526776 0.545540 0.557451 0.576981 0.577081 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 41 H 1S 2S 42 H 1S 2S 43 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13254 0.85918 0.97446 0.87045 1.34023 1.05398 0.97147 0.46114 0.21740 0.36389 1.13234 0.85935 0.94655 0.90014 0.96055 1.16655 1.30092 0.14919 0.36641 0.47536 1.15943 0.83084 0.83113 0.76819 0.90856 0.94821 1.14575 0.07016 0.10172 0.31089 1.17434 0.81420 0.73101 0.62898 0.91613 0.85104 0.85926 0.12002 0.09967 0.15062 1.17435 0.81419 0.73161 0.62433 0.82984 0.86838 0.92406 0.06501 0.13287 0.20293 1.17429 0.81423 0.72368 0.62494 0.85913 0.88392 0.91580 0.06237 0.15428 0.18723 1.17429 0.81423 0.72378 0.62351 0.88566 0.87941 0.89393 0.11572 0.11358 0.16767 1.17431 0.81428 0.72432 0.61254 0.88164 0.87551 0.89585 0.15028 0.11046 0.15848 1.17432 0.81418 0.73104 0.62814 0.81171 0.88748 0.93381 0.02065 0.11158 0.22989 1.17425 0.81409 0.72458 0.65535 0.87100 0.89600 0.91821 0.09221 0.17768 0.22628 1.17465 0.81383 0.78814 0.36296 0.93439 0.85469 0.66460 0.04868 0.00612 0.17835 1.17436 0.81395 0.74825 0.55333 0.90967 0.92415 0.78559 0.02809 0.11878 0.27416 1.17445 0.81388 0.76082 0.55843 0.92459 0.96230 0.70024 -0.00999 0.17494 0.21304 1.17434 0.81396 0.75461 0.42049 0.91191 0.91007 0.79133 -0.13373 -0.35374 0.21437 1.17439 0.81400 0.75298 0.55754 0.93441 0.92507 0.74807 0.12280 0.09115 0.23710 1.17441 0.81396 0.75302 0.57768 0.91765 0.94042 0.74217 0.07444 0.16004 0.24083 1.17435 0.81406 0.74908 0.55449 0.90986 0.93741 0.78007 0.03109 0.16605 0.24531 1.17431 0.81409 0.74396 0.54532 0.93546 0.90339 0.80177 0.10088 0.06801 0.28206 1.17449 0.81400 0.77896 0.32215 0.78864 0.93601 0.79589 -0.06642 -0.06472 0.19761 1.17435 0.81431 0.74889 0.68942 0.78799 0.87996 0.96719 0.12441 0.16374 0.18629 0.50965 0.32405 0.51982 0.27471 0.51726 0.26731 0.51029 0.32321 0.51408 0.29631 0.51222 0.28490 0.51223 0.28459 0.51401 0.29522 0.51575 0.27230 0.51307 0.29839 0.51065 0.30140 0.51240 0.24983 0.51039 0.25904 0.50285 0.24684 0.51590 0.26713 0.50957 0.22247 0.51692 0.25023 0.51485 0.24772 0.51107 0.23542 0.51508 0.24051 0.51134 0.26307 0.51132 0.26292 0.51258 0.23808 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.244734 -0.257361 -0.074879 -0.345285 -0.367589 -0.399866 -0.391772 -0.397660 -0.342810 -0.549638 0.173592 -0.330346 -0.272701 0.496377 -0.357520 -0.394630 -0.361786 -0.369242 0.323393 -0.536561 0.166303 0.205464 0.215434 0.166494 0.189607 0.202884 0.203180 0.190763 0.211949 0.188535 0.187955 0.237767 0.230569 0.250314 0.216971 0.267960 0.232844 0.237428 0.253508 0.244403 0.225586 0.225756 0.249344 0.00000 1.48838117e+00 5.94282653e-01 -1.28941439e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7831 1.5105 -0.3277 4.0867 -78.5044 -122.7054 -124.5544 -12.0659 2.9805 -1.4899 30.0837 -14.1173 -15.9663 -12.0659 2.9805 -1.4899 350.8959 9.4611 -10.4930 28.4347 -78.0045 -3.9820 2.1057 -3.6454 -0.3374 3.9409 -14434.3447 -1030.0105 -268.7949 -310.3525 -0.2821 70.0704 7.3602 -99.7487 14.4350 -3133.2185 -3093.6850 -218.4292 -17.7675 -40.5552 32.5443 0 -865.6203295 7.257E-9 5.166E-6 22.3664584,-10.4958902,-11.8705683,-8.9707102,2.215955,-1.1076955 C01 [X(C17H23N1O2)] 1.4883812 0.5942827 -0.1289414 @ 0.000001357 0.000005343 0.000001852 -0.000007484 -0.000002353 -0.000005482 0.000004722 0.000000123 -0.000017891 0.000012090 -0.000021539 0.000013327 0.000000146 0.000005862 0.000006129 -0.000008302 -0.000005810 0.000005737 0.000006128 -0.000002803 0.000001639 0.000004900 -0.000003842 0.000000522 -0.000015635 0.000004865 0.000013707 0.000004477 -0.000003181 -0.000005926 -0.000004118 -0.000007107 0.000006748 -0.000001904 -0.000001986 -0.000001817 -0.000013728 -0.000005782 0.000000230 0.000009024 0.000006344 -0.000001706 0.000001427 0.000001259 -0.000000448 -0.000003046 -0.000000836 0.000002110 -0.000005388 0.000005869 -0.000002540 0.000000221 0.000004408 -0.000001814 0.000011375 0.000008349 -0.000003168 -0.000001032 0.000004410 -0.000002596 -0.000000606 -0.000003837 0.000001124 -0.000004132 0.000000599 -0.000002795 -0.000001861 -0.000000429 0.000003758 0.000001255 -0.000003894 0.000002688 -0.000004231 -0.000001629 -0.000001329 0.000002856 -0.000000003 -0.000000848 -0.000001085 -0.000002428 0.000003889 -0.000001936 -0.000002572 0.000003583 -0.000000835 -0.000001147 0.000001861 -0.000002645 -0.000004028 0.000001327 0.000003581 -0.000003949 -0.000004334 0.000001297 0.000001886 0.000002490 -0.000002507 0.000001307 0.000001073 0.000002775 -0.000000773 0.000004649 0.000002967 0.000003377 -0.000003318 0.000006004 0.000003039 0.000000206 -0.000000979 0.000001921 -0.000004206 0.000000622 0.000001787 -0.000000742 0.000000055 0.000002668 -0.000005390 0.000002804 0.000002829 -0.000001547 -0.000000114 0.000004103 -0.000004513 0.000001214 0.000004681 -0.000001725 0.000000269 0.000004898 -0.000004514 250.18739999999985 AuxInfo=1/0/N:20,8,6,7,13,15,16,12,17,18,10,4,5,9,14,11,19,3,1,2/E:(3,4)(6,7)(9,10)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,19.1/rA:43O1ONCCCCCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s1s10;s11;s12;s13;s14;s14;s15;s16;s2s17s18;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000200192 EM64L-G09RevD.01 5-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C17H23NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.18739999999985 0 1 AuxInfo=1/0/N:20,8,6,7,13,15,16,12,17,18,10,4,5,9,14,11,19,3,1,2/E:(3,4)(6,7)(9,10)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,19.1/rA:43O1ONCCCCCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s1s10;s11;s12;s13;s14;s14;s15;s16;s2s17s18;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25106.inp" -scrdir="/scratch/" chk=000200192-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 000200192 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000257 0.000047 0.085468 0.026324 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.000576e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1376.0468946130 246 572 246 74 74 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 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.18739999999985 AuxInfo=1/0/N:20,8,6,7,13,15,16,12,17,18,10,4,5,9,14,11,19,3,1,2/E:(3,4)(6,7)(9,10)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,19.1/rA:43O1ONCCCCCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s1s10;s11;s12;s13;s14;s14;s15;s16;s2s17s18;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.574075 0.000000 4.265539 11.634090 0.000000 5.179315 11.929057 1.486074 0.000000 5.040279 12.919283 1.487516 2.451942 0.000000 6.599083 13.105118 2.501599 1.542477 2.928547 0.000000 6.485012 14.036361 2.501029 2.929619 1.542044 2.529010 0.000000 7.179768 14.321580 2.953325 2.541715 2.538888 1.545354 1.545027 0.000000 2.827786 10.567154 1.484415 2.474692 2.453837 3.839365 3.824199 4.360139 0.000000 2.451902 9.147437 2.514348 3.109323 3.813667 4.455528 4.985601 5.355574 1.537481 0.000000 1.272186 8.087408 3.864875 4.575799 4.955702 5.969297 6.271796 6.785438 2.563096 1.532455 0.000000 2.416459 6.655457 5.066016 5.570161 6.292148 6.895315 7.505596 7.901043 3.914411 2.560393 1.484805 0.000000 2.874815 5.708753 6.306171 6.884749 7.433755 8.240498 8.715581 9.193427 5.050290 3.838809 2.489057 1.372699 0.000000 4.332950 4.246826 7.612537 8.085217 8.807396 9.387847 10.032401 10.442554 6.427034 5.110810 3.889079 2.550624 1.462028 0.000000 5.316227 3.676241 7.974653 8.261045 9.293238 9.448014 10.386589 10.646792 6.961959 5.502190 4.583843 3.102864 2.547878 1.430501 0.000000 5.110028 3.751597 8.788501 9.345361 9.891194 10.688534 11.180479 11.674517 7.519786 6.319195 4.958677 3.794688 2.485073 1.423278 2.440992 0.000000 6.660665 2.380336 9.349063 9.590629 10.680681 10.737395 11.747247 11.977249 8.358998 6.890668 5.977429 4.499511 3.822890 2.465805 1.399477 2.815971 0.000000 6.508043 2.495110 10.068043 10.556197 11.219400 11.861515 12.470240 12.916252 8.843576 7.575040 6.283546 5.017548 3.794624 2.476912 2.833062 1.409034 2.460497 0.000000 7.177124 1.397374 10.317594 10.664895 11.576759 11.882389 12.728668 13.053894 9.213360 7.819770 6.712575 5.299466 4.314252 2.853094 2.444445 2.437458 1.422506 1.418045 0.000000 9.375940 1.467324 12.732228 13.106602 13.956452 14.335280 15.136463 15.496583 11.586409 10.230771 9.050382 7.685880 6.586073 5.162151 4.896084 4.302493 3.728714 2.894796 2.453560 0.000000 5.355256 12.306774 2.157705 1.124442 2.750682 2.185924 3.360803 2.831786 2.776516 3.593196 4.897865 5.950701 7.197194 8.425710 8.676771 9.630361 10.008011 10.861673 11.030819 13.445008 0.000000 5.018511 11.061743 2.118171 1.105361 3.402329 2.178854 3.927026 3.498510 2.676117 2.719968 4.188965 4.940573 6.288452 7.376445 7.415086 8.693193 8.705180 9.834775 9.838463 12.285425 1.794255 0.000000 4.753449 12.820453 2.111532 3.397156 1.106025 3.927194 2.185377 3.500952 2.629010 3.960519 4.861831 6.242958 7.270795 8.669714 9.269374 9.662582 10.655014 11.012093 11.462436 13.788944 3.746556 4.215331 0.000000 5.222568 13.321540 2.163086 2.753996 1.123689 3.356801 2.182761 2.824181 2.764762 4.252673 5.279223 6.670444 7.756749 9.161339 9.717634 10.194097 11.112928 11.545798 11.963793 14.321741 2.574238 3.755814 1.794817 0.000000 7.330603 13.440265 3.450253 2.176481 3.925687 1.107318 3.499589 2.197048 4.643269 5.124132 6.627960 7.440993 8.794826 9.869534 9.825702 11.199836 11.068133 12.322799 12.261461 14.708663 2.484472 2.513319 4.970090 4.165958 0.000000 6.748537 12.852792 2.772568 2.168359 3.344475 1.107330 2.811314 2.180135 4.122477 4.496540 6.018107 6.823834 8.180176 9.258017 9.228825 10.587125 10.481747 11.713768 11.664578 14.112551 3.094696 2.475935 4.159080 4.045467 1.788384 0.000000 6.626944 13.836138 2.767349 3.339987 2.167793 2.809897 1.107303 2.180764 4.102808 5.038989 6.325885 7.460651 8.673703 9.933477 10.222574 11.099592 11.552230 12.350894 12.556896 14.955228 4.044471 4.152478 2.482864 3.092130 3.833852 2.638728 0.000000 7.154721 14.973875 3.450653 3.928704 2.176699 3.499610 1.107143 2.196635 4.623276 5.907065 7.094335 8.398257 9.552636 10.908713 11.341989 12.000123 12.714070 13.319243 13.647572 16.033115 4.173367 4.971702 2.522486 2.482574 4.357927 3.833749 1.788586 0.000000 8.208157 15.156612 3.951199 3.506530 3.504831 2.194417 2.194827 1.106589 5.399989 6.315798 7.773128 8.835276 10.146551 11.359583 11.493477 12.617514 12.797930 13.833545 13.915650 16.363420 3.846285 4.345311 4.350863 3.838751 2.559815 2.505206 2.508415 2.559210 0.000000 7.381030 14.731918 3.379106 2.828545 2.823358 2.181076 2.180668 1.109999 4.598248 5.721984 7.084073 8.257164 9.515563 10.797544 11.062297 11.994095 12.405485 13.259490 13.447609 15.879121 2.660299 3.836678 3.835922 2.649352 2.501832 3.093380 3.093855 2.502487 1.781965 0.000000 2.960294 10.804344 2.169636 2.720433 2.850987 4.187686 4.276674 4.635606 1.119668 2.184031 2.900238 4.241466 5.275180 6.658631 7.260227 7.684429 8.646349 9.019337 9.445955 11.781819 2.549734 2.966500 3.158126 2.704090 4.832577 4.711155 4.789456 4.967291 5.731544 4.607132 0.000000 2.525399 10.708535 2.110554 3.406083 2.560392 4.609537 4.003545 4.874838 1.104677 2.150841 2.673894 4.118382 5.075582 6.503503 7.201340 7.468800 8.594627 8.832834 9.332324 11.639944 3.711625 3.718843 2.251978 2.920201 5.519571 4.811244 4.202097 4.635382 5.878714 5.141486 1.777649 0.000000 3.204433 9.018506 2.911045 2.948195 4.323256 4.306168 5.369934 5.425758 2.209874 1.108896 2.155123 2.738603 4.064262 5.179004 5.363324 6.467506 6.709614 7.638451 7.740724 10.174226 3.332056 2.241281 4.703464 4.653193 4.754388 4.414779 5.493893 6.352586 6.364375 5.724211 2.509951 3.088982 0.000000 3.121343 9.154183 2.641780 3.320857 3.955470 4.389928 4.898702 5.334632 2.165276 1.110751 2.157951 2.846938 4.132519 5.280461 5.521309 6.535534 6.869606 7.725122 7.867559 10.285811 4.084046 2.894185 4.028273 4.644917 5.127763 4.157589 4.708540 5.868805 6.177862 5.901027 3.089456 2.575359 1.769883 0.000000 3.362320 6.553654 5.116247 5.403004 6.477023 6.612366 7.538923 7.774143 4.201780 2.687006 2.211139 1.097813 2.163828 2.865737 2.877840 4.262080 4.239157 5.295910 5.283310 7.732081 5.878171 4.608832 6.559829 6.930516 7.061106 6.449177 7.429966 8.512743 8.640607 8.195011 4.607340 4.605635 2.546698 2.746328 0.000000 2.480228 6.269727 6.454849 7.180447 7.416751 8.587723 8.789697 9.392104 5.088141 4.137937 2.623570 2.093968 1.101101 2.188415 3.502931 2.655274 4.654127 4.063375 4.881840 6.952415 7.410644 6.727994 7.140841 7.659031 9.209808 8.601495 8.806633 9.533926 10.384883 9.652944 5.223609 4.923811 4.539798 4.547997 3.095760 0.000000 5.221835 4.534498 7.312353 7.484056 8.695283 8.593477 9.694964 9.858432 6.437675 4.921793 4.277276 2.828584 2.794747 2.191743 1.095131 3.439600 2.154526 3.928123 3.431306 5.850253 7.953749 6.578707 8.762691 9.161991 8.922903 8.336599 9.509672 10.693156 10.662891 10.307346 6.791499 6.799590 4.662824 4.859528 2.236493 3.877190 0.000000 4.825678 4.652385 8.806523 9.476465 9.787000 10.867899 11.145174 11.737888 7.458980 6.424416 4.953037 4.050683 2.678832 2.176222 3.435952 1.096774 3.912744 2.166584 3.429353 4.960202 9.702156 8.931304 9.475645 10.028450 11.439076 10.827105 11.112181 11.891276 12.715601 12.009206 7.563844 7.281399 6.698313 6.726783 4.746168 2.376449 4.349563 0.000000 7.485874 2.554103 9.808024 9.932905 11.193393 10.984599 12.167053 12.299044 8.933486 7.422830 6.682204 5.199710 4.725393 3.465869 2.181817 3.909766 1.094139 3.439698 2.167778 4.019017 10.389030 8.982812 11.235603 11.662871 11.240668 10.674900 11.933781 13.173423 13.063615 12.761076 9.253178 9.253893 7.137715 7.322728 4.736119 5.636103 2.503165 5.006515 0.000000 7.205467 2.790692 10.956453 11.498829 12.048983 12.832099 13.339278 13.839714 9.684710 8.485127 7.125346 5.948152 4.654340 3.459357 3.926728 2.169461 3.459686 1.093754 2.194345 2.596098 11.771033 10.816105 11.787623 12.342733 13.316512 12.705678 13.234476 14.150434 14.775252 14.159454 9.823259 9.602135 8.598765 8.666679 6.317084 4.725464 5.021823 2.484492 4.350519 0.000000 9.288567 2.133556 12.803409 13.160184 13.999964 14.455205 15.244011 15.591053 11.588410 10.290922 9.050319 7.741308 6.580835 5.217651 5.130840 4.231137 4.100299 2.882267 2.778379 1.106880 13.409395 12.362441 13.845444 14.281560 14.812067 14.315961 15.140828 16.118362 16.500453 15.900275 11.681614 11.646062 10.212562 10.463324 7.877058 6.846000 6.126368 4.756571 4.518857 2.390864 0.000000 9.282109 2.133357 12.748639 13.241368 13.914445 14.466007 15.099672 15.564419 11.591710 10.275371 9.042093 7.734902 6.576443 5.214360 5.127204 4.229327 4.097450 2.881658 2.776919 1.106871 13.621778 12.472864 13.662084 14.315811 14.915397 14.210359 14.877422 15.961766 16.428871 15.981082 11.844439 11.544828 10.336510 10.279855 7.869504 6.842437 6.122007 4.755224 4.515859 2.392440 1.810734 0.000000 10.403945 2.049208 13.639984 13.961590 14.897563 15.150917 16.040293 16.356010 12.535825 11.145167 10.021222 8.623087 7.582236 6.136979 5.711085 5.366085 4.429010 3.965415 3.326049 1.099408 14.317484 13.102377 14.756661 15.282462 15.485885 14.897989 15.834998 16.959990 17.197467 16.756720 12.745091 12.625673 11.040171 11.163074 8.583469 8.004290 6.583444 6.055444 4.476858 3.690216 1.804992 1.804988 0.000000 C17H23NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.18739999999985 AuxInfo=1/0/N:20,8,6,7,13,15,16,12,17,18,10,4,5,9,14,11,19,3,1,2/E:(3,4)(6,7)(9,10)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,19.1/rA:43O1ONCCCCCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s1s10;s11;s12;s13;s14;s14;s15;s16;s2s17s18;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3512963 0.0751794 0.0720398 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= 13861 NPrTT= 69867 LenC2= 10293 LenP2D= 32318. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 6.49D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 228 228 228 228 228 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -865.259877254641 -865.382923589749 -0.123046335108 -865.487950428504 -0.105026838755 -862.923698270449 2.564252158055 -865.369948732313 -2.446250461864 -865.608634537183 -0.238685804870 -865.616270930439 -0.007636393256 -865.619532355030 -0.003261424591 -865.620111557795 -0.000579202765 -865.620121826801 -0.000010269006 -865.620123965535 -0.000002138735 -865.620323094511 -0.000199128976 -865.620323270705 -0.000000176194 -865.620323289463 -0.000000018757 -865.620323452328 -0.000000162866 -865.620323472030 -0.000000019701 -865.620323473029 -0.000000001000 -865.620323473243 -0.000000000214 -865.620323473273 -0.000000000030 -865.620323473 19 8.611896895740e+02 -4.767208029927e+03 1.664351122266e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469255807. IVT= 203548 IEndB= 203548 NGot= 939524096 MDV= 477802778 LenX= 477802778 LenY= 477741821 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= 30381 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523416 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469065007. 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.27D-14 1.00D-09 XBig12= 1.11D+03 2.98D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.27D-14 1.00D-09 XBig12= 3.70D+02 3.98D+00. 129 vectors produced by pass 2 Test12= 1.27D-14 1.00D-09 XBig12= 1.29D+00 9.25D-02. 129 vectors produced by pass 3 Test12= 1.27D-14 1.00D-09 XBig12= 1.01D-03 2.68D-03. 73 vectors produced by pass 4 Test12= 1.27D-14 1.00D-09 XBig12= 8.92D-08 2.50D-05. 7 vectors produced by pass 5 Test12= 1.27D-14 1.00D-09 XBig12= 4.47D-12 2.39D-07. 2 vectors produced by pass 6 Test12= 1.27D-14 1.00D-09 XBig12= 1.40D-15 3.40D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 598 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 231.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 391.976 15.582 183.559 2.516 2.505 117.463 648.773 54.877 371.081 11.883 13.868 194.699 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2872S Sun Nov 5 13:02:23 2017 -18.80856 -18.73645 -13.97614 -9.98092 -9.97428 -9.96267 -9.92415 -9.92192 -9.92043 -9.92022 -9.91941 -9.91678 -9.90677 -9.90498 -9.90487 -9.90361 -9.89406 -9.88362 -9.88312 -9.88148 -0.98422 -0.92922 -0.82898 -0.79252 -0.73125 -0.71594 -0.69702 -0.68889 -0.67405 -0.66792 -0.64560 -0.59754 -0.56867 -0.56457 -0.55020 -0.53528 -0.51234 -0.49169 -0.48061 -0.46705 -0.44694 -0.43682 -0.42972 -0.42561 -0.41427 -0.41204 -0.39710 -0.39137 -0.39003 -0.38625 -0.37858 -0.37090 -0.36515 -0.35523 -0.35386 -0.34787 -0.33283 -0.33179 -0.32615 -0.32179 -0.31239 -0.30714 -0.29829 -0.29236 -0.29172 -0.28822 -0.27236 -0.26233 -0.26017 -0.24820 -0.24086 -0.19521 -0.19008 -0.15347 -0.09837 -0.05077 -0.02419 0.03131 0.03138 0.08021 0.08303 0.08746 0.09211 0.09982 0.10267 0.10837 0.11142 0.11527 0.12355 0.13139 0.13294 0.13795 0.14498 0.14834 0.15702 0.15779 0.16007 0.16391 0.16565 0.17011 0.17547 0.18523 0.19146 0.19519 0.19720 0.20170 0.20841 0.20865 0.21040 0.22002 0.22015 0.22098 0.22979 0.23790 0.24731 0.25214 0.25963 0.26151 0.26882 0.27169 0.27982 0.28329 0.28696 0.28892 0.29657 0.30032 0.30701 0.31054 0.31401 0.32984 0.33099 0.34122 0.34308 0.34874 0.35285 0.35525 0.36353 0.37250 0.37498 0.37847 0.38360 0.38913 0.39352 0.39939 0.40583 0.40842 0.42288 0.42430 0.42718 0.43101 0.43893 0.44287 0.44952 0.46842 0.47736 0.48035 0.48913 0.49579 0.49808 0.50856 0.52388 0.52678 0.54554 0.55745 0.57698 0.57708 0.59856 0.60537 0.63406 0.65105 0.65707 0.70129 0.71280 0.72547 0.74625 0.76823 0.77086 0.79291 0.80730 0.82113 0.84981 0.85065 0.85665 0.87720 0.89767 0.89886 0.92286 0.93097 0.94137 0.94712 0.96565 0.96993 0.99336 1.00118 1.01674 1.02425 1.03326 1.03428 1.03740 1.04640 1.05952 1.07244 1.08381 1.10060 1.11876 1.12323 1.14131 1.14952 1.15186 1.17419 1.20567 1.21583 1.22000 1.23772 1.26019 1.26602 1.32393 1.32990 1.39177 1.43644 1.43727 1.46758 1.48524 1.60064 1.66997 1.76879 22.29124 22.45785 22.49986 22.50042 22.50945 22.55936 22.57708 22.58934 22.59627 22.62326 22.66138 22.67805 22.68093 22.69216 22.71536 22.75426 22.77908 31.56858 41.54111 41.55463 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.244747 -0.257364 -0.074901 -0.345236 -0.367545 -0.400008 -0.391835 -0.397499 -0.342883 -0.549638 0.173640 -0.330370 -0.272695 0.496377 -0.357499 -0.394640 -0.361775 -0.369257 0.323425 -0.536577 0.166306 0.205451 0.215433 0.166485 0.189632 0.202924 0.203184 0.190759 0.211927 0.188502 0.187978 0.237775 0.230567 0.250320 0.216974 0.267957 0.232838 0.237417 0.253499 0.244397 0.225593 0.225760 0.249345 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 O O N C C C C C C C C C C C C C C C C C -0.244747 -0.257364 -0.074901 0.026522 0.014373 -0.007452 0.002108 0.002931 0.082869 -0.068750 0.173640 -0.113396 -0.004738 0.496377 -0.124660 -0.157223 -0.108276 -0.124860 0.323425 0.164121 0.00000 1.48099499e+00 6.12637335e-01 -1.28870507e-01 3.91976186e+02 1.55820266e+01 1.83558659e+02 2.51609072e+00 2.50531600e+00 1.17462941e+02 -4.4313 -0.0013 -0.0003 0.0007 5.6201 11.4020 22.5254 31.4381 32.6939 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.3228 27.0133 32.5771 47.8438 60.4739 81.6588 90.6462 112.9917 148.5508 155.1217 161.4188 194.1006 210.6473 235.0706 244.0927 249.8998 269.0811 302.4854 372.4559 375.1581 395.3037 420.0360 433.6640 443.0088 450.5561 488.8356 507.8628 537.9874 551.1251 559.6058 632.2941 665.9104 732.1353 739.1508 766.2596 785.7796 806.1634 814.4048 833.4339 838.1672 853.4174 856.7248 876.8637 907.4135 931.7547 948.3839 958.8274 969.6004 983.2495 989.9516 998.7066 1011.0160 1030.8751 1043.0739 1056.3778 1079.0216 1108.4829 1112.6761 1114.0005 1118.3807 1126.2456 1151.9006 1156.7616 1157.6890 1168.0250 1181.0176 1215.7691 1223.3038 1243.8865 1258.0801 1264.8742 1279.9234 1284.5917 1295.1305 1295.8416 1317.4466 1325.2264 1330.2097 1340.2994 1345.8373 1349.0034 1371.1064 1382.1859 1394.1060 1433.3566 1434.0095 1437.0745 1452.1315 1460.8215 1462.0687 1466.7934 1467.9381 1470.5572 1471.9153 1481.3208 1502.2916 1552.8418 1569.2390 1620.1537 1641.5111 2810.0791 2822.8655 2864.7062 2963.4532 2966.0692 2966.2132 2983.5316 2983.9793 3012.2169 3022.3757 3028.0372 3034.2164 3043.8355 3048.9334 3053.1704 3056.8572 3088.9648 3116.5504 3130.0585 3131.7514 3142.2973 3167.1360 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