Gaussian 09 GINC-KIMIK2034 CBGUSER 000189452 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 328.1437999999998 0 1 AuxInfo=1/0/N:24,23,16,22,20,21,14,18,19,12,11,13,17,15,6,10,8,9,7,4,3,5,1,2/CRV:2.3,4.3,5.3,6.3,8.3,9.3,13.3,16.1/rA:42OOOOOOOOOO1CCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s3;s4s11;s5s11;s1s12;s1s2s13;s6s14;s2;s17;s7s17;s8s18;s9s19;s10s18;s20s21;s22;s11;s12;s13;s14;s15;s16;s16;s3;s4;s5;s6;s23;s7;s24;s24;s24;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14917.inp" -scrdir="/scratch/" chk=000189452.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 000189452 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 16 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 20 21 22 23 24 24 24 14 15 15 17 11 32 12 33 13 34 16 35 19 37 20 41 21 42 22 12 13 25 14 26 15 27 16 28 29 30 31 18 19 20 22 21 23 23 24 36 38 39 40 1.4453 1.4452 1.4385 1.3913 1.4347 0.9847 1.4257 0.9811 1.4194 0.9924 1.4271 0.9832 1.3754 1.016 1.3691 0.9944 1.3555 1.009 1.2185 1.5489 1.5492 1.1121 1.5411 1.1203 1.5441 1.1249 1.5366 1.1134 1.1136 1.1053 1.111 1.4101 1.3971 1.4069 1.4926 1.4233 1.4064 1.395 1.4908 1.0873 1.1009 1.1037 1.1002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 15 11 12 13 16 19 20 21 3 3 3 12 12 13 4 4 4 11 11 14 5 5 5 11 11 15 1 1 1 12 12 16 1 1 1 2 2 13 6 6 6 14 14 30 2 2 18 17 17 20 7 7 17 8 8 18 9 9 19 10 10 18 20 20 21 22 22 22 38 38 39 1 2 3 4 5 6 7 8 9 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 15 17 32 33 34 35 37 41 42 12 13 25 13 25 25 11 14 26 14 26 26 11 15 27 15 27 27 12 16 28 16 28 28 2 13 29 13 29 29 14 30 31 30 31 31 18 19 19 20 22 22 17 21 21 18 23 23 19 23 23 18 24 24 21 36 36 38 39 40 39 40 40 113.6016 116.1501 109.9247 111.7948 112.6282 110.1562 108.6448 112.3192 111.0268 107.02 102.9608 109.1678 114.6781 111.7714 110.6879 109.7819 110.4027 102.5279 112.8134 109.3204 111.5054 108.8618 110.1206 103.1991 112.9998 109.414 111.7661 107.6982 104.3321 109.0855 112.5863 112.2618 110.4812 100.8856 112.9894 109.7021 104.7121 112.3925 115.1776 109.8577 110.3938 103.413 111.4814 111.1229 110.2904 122.7595 115.0793 121.9488 116.5429 121.3529 122.101 123.8559 116.5677 119.5728 116.1039 120.5898 123.302 121.8678 118.1208 120.0093 120.754 122.3589 116.8847 118.5773 121.9558 119.4668 111.3968 111.5568 111.7695 106.6535 107.539 107.6683 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 14 14 14 17 17 17 15 15 32 32 32 33 33 33 34 34 34 35 35 35 37 37 41 41 42 42 3 3 3 13 13 13 25 25 25 3 3 3 12 12 12 25 25 25 4 4 4 11 11 11 26 26 26 5 5 5 11 11 11 27 27 27 1 1 1 12 12 12 28 28 28 2 2 19 19 2 2 18 18 17 17 22 22 17 17 20 20 7 7 17 17 8 8 18 18 9 9 19 19 10 10 10 18 18 18 1 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 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 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 14 14 14 15 15 15 15 15 15 17 17 11 11 11 12 12 12 13 13 13 16 16 16 19 19 20 20 21 21 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 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 24 24 12 16 28 2 13 29 1 13 29 18 19 12 13 25 11 14 26 11 15 27 14 30 31 17 21 18 23 19 23 4 14 26 4 14 26 4 14 26 5 15 27 5 15 27 5 15 27 1 16 28 1 16 28 1 16 28 1 2 29 1 2 29 1 2 29 6 30 31 6 30 31 6 30 31 20 22 20 22 7 21 7 21 8 23 8 23 10 24 10 24 9 23 9 23 21 36 21 36 20 36 20 36 38 39 40 38 39 40 65.8204 -174.3359 -56.2662 -171.6336 -60.3789 69.6211 -86.3895 156.1141 30.3888 -76.7994 108.4061 66.3514 -172.4162 -54.7842 -68.987 56.0009 174.903 91.8446 -32.5505 -151.9936 -69.8026 53.541 171.5104 -11.5099 169.1834 177.4739 -1.7991 0.6854 -179.8401 -81.245 155.1677 30.4936 165.2526 41.6652 -83.0088 38.2276 -85.3598 149.9662 87.227 -150.0946 -24.8741 -156.9052 -34.2268 90.9938 -29.3277 93.3507 -141.4287 -178.4431 67.0901 -58.3443 -55.1999 -169.6667 64.8989 68.2718 -46.195 -171.6294 164.0556 -87.0701 36.8917 42.0813 150.9556 -85.0826 -81.8572 27.017 150.9788 91.4194 -31.2839 -154.7568 -152.0861 85.2106 -38.2623 -25.6896 -148.3929 88.1342 -172.0377 8.6 2.4048 -176.9575 -7.037 172.25 178.122 -2.591 179.6638 -1.085 -0.9791 178.2721 52.0809 -127.3737 -127.2457 53.2997 0.1675 -179.2973 -179.1705 1.3648 179.1842 -0.7409 -0.0347 -179.9598 -179.5693 0.3577 -0.0847 179.8423 -120.1021 120.8369 0.2292 59.343 -59.718 179.6743 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 233 252 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 42 42 42 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= 16290 NPrTT= 83994 LenC2= 13998 LenP2D= 43853. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 1.99D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 233 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00309 0.00312 0.00370 0.00608 0.00742 0.00916 0.01139 0.01330 0.01342 0.01368 0.01651 0.01928 0.01982 0.02025 0.02033 0.02049 0.02086 0.02095 0.02125 0.02280 0.02369 0.02801 0.02912 0.03064 0.03558 0.04054 0.04562 0.04702 0.04837 0.04893 0.04998 0.05402 0.05469 0.05840 0.06115 0.06774 0.07201 0.07305 0.07364 0.07411 0.07756 0.08311 0.09599 0.11379 0.11621 0.12217 0.13368 0.13888 0.15030 0.15193 0.15780 0.15914 0.15997 0.16005 0.16065 0.16111 0.16250 0.16582 0.17002 0.17355 0.18050 0.19124 0.19747 0.21241 0.22252 0.23296 0.23602 0.24707 0.24951 0.25046 0.25148 0.25328 0.26287 0.27015 0.27028 0.28133 0.28229 0.29436 0.31043 0.31559 0.32041 0.32188 0.32292 0.32487 0.32679 0.33116 0.33131 0.33426 0.33502 0.33655 0.33827 0.34759 0.35152 0.36760 0.38236 0.39076 0.40157 0.40737 0.41104 0.41532 0.42438 0.42520 0.43680 0.44361 0.45582 0.46168 0.46493 0.46909 0.48500 0.48957 0.50302 0.50469 0.50747 0.51156 0.53063 0.53434 0.62460 0.85464 0.92584 1.56306 RFO step: Lambda=-2.71726054D-07. 1 2 0.00058699 0.00000045 0.00000042 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 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 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 2.81638 2.82573 2.72076 2.68906 2.75907 1.87702 2.79187 1.87797 2.73544 1.90621 2.76834 1.87408 2.64164 1.94712 2.65639 1.86961 2.62014 1.88328 2.40227 2.92620 2.90995 2.11087 2.91204 2.08525 2.91148 2.09807 2.89214 2.10570 2.10011 2.09743 2.08144 2.71174 2.66192 2.70323 2.83182 2.68812 2.67039 2.65054 2.87374 2.06990 2.08256 2.08745 2.08178 1.96059 2.07062 1.87683 1.90311 1.91110 1.92204 1.93926 1.92761 1.88770 1.90674 1.87389 1.93509 1.99360 1.88647 1.86826 1.90858 1.95327 1.81163 1.95805 1.91008 1.91642 1.87858 1.88330 1.96980 1.95007 1.90154 1.88166 1.85107 1.86847 1.89591 2.00662 1.93877 1.89855 1.84614 1.95891 1.89479 1.87658 1.94547 1.94036 1.95606 1.95551 1.83950 1.90908 1.90160 1.89966 2.06889 2.07097 2.13528 2.02908 2.10971 2.14440 2.19697 2.00722 2.07817 2.06151 2.08827 2.13285 2.07911 2.10003 2.10396 2.12570 2.06270 2.09463 2.08688 2.12392 2.07237 1.95872 1.91773 1.88722 1.85971 1.93613 1.90389 1.13801 -2.99462 -0.94723 -3.10542 -1.06398 1.08793 -1.55945 2.62753 0.49677 -2.11611 1.15818 0.89162 3.06233 -1.18562 -1.08168 1.09895 -3.11867 3.07356 0.96644 -1.11080 -1.17317 0.98066 3.04402 -0.16242 3.02362 3.09995 -0.00646 0.01563 -3.11188 -1.14766 2.95767 0.82599 3.03675 0.85890 -1.27278 0.95953 -1.21832 2.93318 1.37404 -2.84454 -0.76739 -2.79212 -0.72753 1.34963 -0.70463 1.35997 -2.84606 3.10927 1.04836 -1.11698 -1.02095 -3.08186 1.03598 1.10712 -0.95379 -3.11913 2.87390 -1.38615 0.74779 0.81212 2.83526 -1.31399 -1.27678 0.74636 2.88030 1.32344 -0.85627 -2.93093 -2.90864 1.19484 -0.87982 -0.72221 -2.90193 1.30660 -3.01189 0.13060 -0.00815 3.13434 -0.07900 3.01651 -3.08258 0.01293 -3.11248 -0.00702 0.02820 3.13366 0.50077 -2.62122 -2.63987 0.52133 -0.02960 3.09787 -3.13000 -0.00253 3.12204 -0.02413 0.01712 -3.12905 3.11521 -0.02195 -0.01209 3.13394 -2.49529 1.72210 -0.35418 0.62740 -1.43839 2.76851 0.00002 0.00006 -0.00005 -0.00004 0.00000 0.00001 -0.00001 0.00000 0.00011 -0.00001 0.00003 0.00001 -0.00009 -0.00020 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00001 0.00003 0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00003 -0.00001 0.00003 0.00002 -0.00002 -0.00002 0.00001 -0.00004 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00003 -0.00001 0.00001 0.00004 0.00002 -0.00010 0.00002 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00001 0.00000 0.00000 0.00003 -0.00001 0.00005 -0.00006 0.00000 -0.00001 -0.00011 0.00012 -0.00008 0.00007 0.00002 0.00002 -0.00002 0.00000 0.00002 0.00000 -0.00002 -0.00007 0.00000 0.00006 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00002 -0.00001 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0.00003 0.00024 0.00023 0.00033 0.00032 0.00031 0.00041 -0.00001 -0.00002 0.00007 -0.00010 0.00005 -0.00012 -0.00031 -0.00016 -0.00033 -0.00011 0.00004 -0.00012 -0.00024 -0.00006 -0.00030 -0.00032 -0.00014 -0.00038 -0.00021 -0.00003 -0.00027 0.00014 0.00001 0.00029 -0.00004 -0.00017 0.00011 -0.00009 -0.00023 0.00005 -0.00071 -0.00062 -0.00059 -0.00090 -0.00082 -0.00079 -0.00064 -0.00056 -0.00053 -0.00011 -0.00033 0.00013 -0.00009 -0.00021 0.00003 -0.00049 -0.00025 0.00007 0.00008 0.00030 0.00030 0.00024 0.00036 0.00000 0.00012 0.00036 0.00037 0.00015 0.00016 -0.00016 0.00000 -0.00016 0.00001 0.00005 -0.00011 0.00004 -0.00012 -0.00131 -0.00137 -0.00102 -0.00142 -0.00149 -0.00114 0.00019 0.00027 -0.00015 0.00000 0.00001 0.00005 0.00002 0.00001 0.00021 -0.00007 0.00007 0.00001 -0.00015 -0.00044 0.00001 0.00001 0.00007 0.00004 0.00000 -0.00004 -0.00012 0.00005 0.00004 0.00001 0.00004 0.00006 -0.00004 -0.00007 -0.00001 -0.00001 0.00002 -0.00008 0.00007 0.00001 0.00004 -0.00001 -0.00008 0.00003 -0.00011 0.00000 -0.00008 0.00000 0.00003 -0.00006 0.00017 -0.00016 0.00008 0.00013 0.00015 -0.00003 0.00017 0.00009 -0.00015 0.00011 -0.00017 -0.00012 0.00004 0.00030 -0.00009 0.00007 0.00002 -0.00004 0.00021 -0.00016 0.00007 -0.00001 -0.00002 0.00008 0.00012 -0.00024 -0.00018 -0.00011 -0.00005 0.00013 0.00010 0.00009 -0.00001 -0.00017 -0.00006 -0.00003 0.00022 0.00005 -0.00013 0.00003 0.00000 -0.00003 0.00027 -0.00015 0.00021 -0.00016 -0.00002 0.00000 -0.00018 0.00018 -0.00010 0.00009 0.00002 -0.00012 0.00008 0.00003 0.00002 0.00002 -0.00004 -0.00011 0.00006 0.00005 0.00001 -0.00003 0.00003 0.00015 -0.00041 0.00016 0.00021 0.00012 -0.00025 0.00018 0.00017 0.00018 0.00009 -0.00004 -0.00014 -0.00002 0.00019 0.00001 0.00025 -0.00001 -0.00214 -0.00232 -0.00199 -0.00053 -0.00060 -0.00074 -0.00004 -0.00018 0.00014 0.00027 0.00017 0.00001 0.00001 -0.00023 -0.00010 -0.00006 0.00005 0.00002 0.00035 0.00036 0.00045 0.00041 0.00042 0.00051 0.00008 0.00009 0.00018 -0.00018 -0.00010 -0.00027 -0.00038 -0.00030 -0.00047 -0.00020 -0.00012 -0.00029 -0.00026 -0.00008 -0.00038 -0.00036 -0.00017 -0.00047 -0.00023 -0.00005 -0.00035 0.00024 0.00013 0.00041 0.00012 0.00000 0.00028 0.00007 -0.00005 0.00024 -0.00056 -0.00049 -0.00046 -0.00078 -0.00072 -0.00069 -0.00049 -0.00042 -0.00039 -0.00017 -0.00040 0.00010 -0.00013 -0.00020 0.00005 -0.00049 -0.00024 0.00015 0.00012 0.00039 0.00035 0.00038 0.00066 0.00014 0.00042 0.00037 0.00040 0.00015 0.00018 -0.00022 -0.00002 -0.00018 0.00002 0.00005 -0.00014 0.00003 -0.00016 -0.00165 -0.00174 -0.00129 -0.00192 -0.00201 -0.00156 2.81657 2.82600 2.72061 2.68906 2.75908 1.87706 2.79189 1.87798 2.73565 1.90614 2.76841 1.87409 2.64149 1.94669 2.65640 1.86962 2.62021 1.88333 2.40227 2.92617 2.90983 2.11091 2.91208 2.08526 2.91152 2.09813 2.89211 2.10564 2.10010 2.09742 2.08147 2.71166 2.66199 2.70324 2.83186 2.68811 2.67032 2.65057 2.87363 2.06990 2.08248 2.08745 2.08181 1.96054 2.07079 1.87667 1.90319 1.91124 1.92219 1.93923 1.92778 1.88779 1.90658 1.87400 1.93492 1.99347 1.88651 1.86857 1.90849 1.95333 1.81165 1.95801 1.91029 1.91626 1.87865 1.88329 1.96978 1.95015 1.90166 1.88142 1.85089 1.86836 1.89586 2.00674 1.93887 1.89864 1.84613 1.95874 1.89473 1.87655 1.94569 1.94041 1.95593 1.95554 1.83950 1.90906 1.90187 1.89951 2.06910 2.07081 2.13527 2.02907 2.10953 2.14459 2.19687 2.00730 2.07819 2.06139 2.08835 2.13288 2.07913 2.10005 2.10392 2.12559 2.06276 2.09467 2.08689 2.12389 2.07240 1.95887 1.91732 1.88738 1.85993 1.93625 1.90364 1.13819 -2.99446 -0.94705 -3.10534 -1.06402 1.08779 -1.55948 2.62772 0.49678 -2.11586 1.15817 0.88949 3.06001 -1.18761 -1.08220 1.09836 -3.11941 3.07352 0.96627 -1.11066 -1.17290 0.98082 3.04403 -0.16240 3.02339 3.09985 -0.00652 0.01568 -3.11185 -1.14731 2.95803 0.82644 3.03716 0.85932 -1.27228 0.95961 -1.21823 2.93335 1.37386 -2.84465 -0.76766 -2.79250 -0.72783 1.34916 -0.70483 1.35984 -2.84635 3.10900 1.04828 -1.11736 -1.02131 -3.08204 1.03551 1.10689 -0.95384 -3.11947 2.87415 -1.38602 0.74820 0.81224 2.83526 -1.31370 -1.27671 0.74631 2.88053 1.32289 -0.85676 -2.93139 -2.90942 1.19412 -0.88051 -0.72270 -2.90235 1.30621 -3.01206 0.13020 -0.00805 3.13421 -0.07920 3.01656 -3.08308 0.01269 -3.11233 -0.00691 0.02858 3.13401 0.50115 -2.62056 -2.63973 0.52175 -0.02923 3.09827 -3.12985 -0.00235 3.12182 -0.02415 0.01694 -3.12903 3.11527 -0.02208 -0.01206 3.13377 -2.49694 1.72037 -0.35547 0.62549 -1.44040 2.76695 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000201 0.000027 0.003168 0.000587 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.424587e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 20 21 22 23 24 24 24 14 15 15 17 11 32 12 33 13 34 16 35 19 37 20 41 21 42 22 12 13 25 14 26 15 27 16 28 29 30 31 18 19 20 22 21 23 23 24 36 38 39 40 1.4904 1.4953 1.4398 1.423 1.46 0.9933 1.4774 0.9938 1.4475 1.0087 1.4649 0.9917 1.3979 1.0304 1.4057 0.9894 1.3865 0.9966 1.2712 1.5485 1.5399 1.117 1.541 1.1035 1.5407 1.1102 1.5305 1.1143 1.1113 1.1099 1.1015 1.435 1.4086 1.4305 1.4985 1.4225 1.4131 1.4026 1.5207 1.0953 1.102 1.1046 1.1016 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 15 11 12 13 16 19 20 21 3 3 3 12 12 13 4 4 4 11 11 14 5 5 5 11 11 15 1 1 1 12 12 16 1 1 1 2 2 13 6 6 6 14 14 30 2 2 18 17 17 20 7 7 17 8 8 18 9 9 19 10 10 18 20 20 21 22 22 22 38 38 39 1 2 3 4 5 6 7 8 9 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 15 17 32 33 34 35 37 41 42 12 13 25 13 25 25 11 14 26 14 26 26 11 15 27 15 27 27 12 16 28 16 28 28 2 13 29 13 29 29 14 30 31 30 31 31 18 19 19 20 22 22 17 21 21 18 23 23 19 23 23 18 24 24 21 36 36 38 39 40 39 40 40 112.3337 118.6378 107.5344 109.0399 109.4982 110.1247 111.1116 110.4439 108.1573 109.2479 107.3663 110.8724 114.2248 108.0868 107.0437 109.3535 111.9139 103.7987 112.1877 109.4397 109.8029 107.6346 107.9051 112.8614 111.7305 108.95 107.8111 106.0588 107.0555 108.6279 114.9707 111.0832 108.7791 105.7759 112.237 108.5636 107.52 111.4675 111.1744 112.0738 112.0425 105.3956 109.3824 108.9535 108.8423 118.5388 118.6577 122.3427 116.2575 120.8773 122.8652 125.8772 115.005 119.0703 118.1156 119.6491 122.2032 119.1242 120.3227 120.5481 121.7937 118.1839 120.0132 119.5694 121.6919 118.7382 112.2266 109.878 108.1295 106.5536 110.9323 109.085 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 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 15 15 15 14 14 14 17 17 17 15 15 32 32 32 33 33 33 34 34 34 35 35 35 37 37 41 41 42 42 3 3 3 13 13 13 25 25 25 3 3 3 12 12 12 25 25 25 4 4 4 11 11 11 26 26 26 5 5 5 11 11 11 27 27 27 1 1 1 12 12 12 28 28 28 2 2 19 19 2 2 18 18 17 17 22 22 17 17 20 20 7 7 17 17 8 8 18 18 9 9 19 19 10 10 10 18 18 1 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 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 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 14 14 14 15 15 15 15 15 15 17 17 11 11 11 12 12 12 13 13 13 16 16 16 19 19 20 20 21 21 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 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 24 12 16 28 2 13 29 1 13 29 18 19 12 13 25 11 14 26 11 15 27 14 30 31 17 21 18 23 19 23 4 14 26 4 14 26 4 14 26 5 15 27 5 15 27 5 15 27 1 16 28 1 16 28 1 16 28 1 2 29 1 2 29 1 2 29 6 30 31 6 30 31 6 30 31 20 22 20 22 7 21 7 21 8 23 8 23 10 24 10 24 9 23 9 23 21 36 21 36 20 36 20 36 38 39 40 38 39 65.2033 -171.5793 -54.2724 -177.9275 -60.9615 62.3336 -89.3499 150.5464 28.4626 -121.2443 66.3588 51.0863 175.4586 -67.9313 -61.9754 62.9655 -178.6867 176.102 55.373 -63.6442 -67.2177 56.1874 174.4097 -9.3058 173.2405 177.6143 -0.37 0.8955 -178.2973 -65.7561 169.4622 47.3257 173.9931 49.2114 -72.9251 54.9769 -69.8048 168.0587 78.7268 -162.9804 -43.9682 -159.977 -41.6841 77.3281 -40.3726 77.9203 -163.0675 178.148 60.0664 -63.9983 -58.4962 -176.5778 59.3575 63.4334 -54.6482 -178.7129 164.6624 -79.4203 42.8453 46.5312 162.4485 -75.2859 -73.1541 42.7632 165.0288 75.8277 -49.0605 -167.9298 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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|-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 0 328.1437999999998 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9.010270 3.878004 2.614948 5.061571 3.106081 5.302129 1.520719 4.498141 0.000000 3.414057 4.235812 2.131100 2.656916 2.472955 5.197699 5.713176 8.322040 8.000476 5.040636 1.117022 2.172445 2.151111 2.872967 2.914027 4.299197 5.266289 6.104666 5.884815 7.341416 7.164904 6.018648 7.805274 7.412168 0.000000 2.685970 4.336632 2.604641 2.044018 4.286155 4.219265 5.127478 9.193417 7.807216 6.289110 2.180090 1.103468 2.947335 2.178172 3.359614 2.809661 5.558016 6.768708 5.823594 7.984208 7.222025 6.981731 8.187080 8.337690 3.080780 0.000000 2.858117 2.494933 2.529044 4.301068 2.139333 5.785143 4.855983 7.057004 7.208022 3.634829 2.171237 2.979333 1.110248 3.538761 2.157037 4.787442 3.907120 4.688346 4.821781 6.083074 6.188546 4.449544 6.722255 5.661597 3.058114 2.914614 0.000000 2.126911 3.995326 4.209923 2.815354 4.169015 2.599765 3.896466 7.967857 6.154948 5.855506 2.828582 2.202643 3.297202 1.114290 2.674369 2.163776 4.598855 5.806941 4.536435 6.735288 5.706849 6.375589 6.700017 7.894415 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7.775290 7.547666 9.125772 8.936962 7.518651 9.642601 8.766356 2.428456 2.706087 3.450491 4.382327 4.937407 5.286075 4.979952 0.000000 4.048780 5.822777 3.297915 0.993781 4.825632 4.394953 6.334435 10.155160 8.738867 7.267864 2.661829 2.031806 4.068678 2.711868 4.420369 3.394395 6.784861 7.895463 6.977369 9.011029 8.237670 8.104341 9.166280 9.564097 2.416651 2.882197 4.716871 2.611493 4.433447 4.110526 2.957399 2.854963 0.000000 4.016806 2.637012 3.879138 5.722840 1.008723 6.825108 5.344142 5.620931 7.070649 1.721139 3.302712 4.559067 2.021783 4.745620 2.562676 6.201765 3.473374 3.597713 4.736364 4.963099 5.827314 2.897141 5.923404 4.105682 3.423620 4.966030 2.448619 4.746598 2.708737 6.443587 6.873380 4.798764 5.734440 0.000000 2.784326 4.622940 6.520701 4.931904 6.312470 0.991720 2.548984 7.969572 4.492340 7.120162 5.238548 4.220506 5.227936 2.743426 4.028025 2.032063 4.702962 6.074026 3.827117 6.584002 4.658323 7.154204 5.998355 8.566898 5.455655 4.510623 5.633960 2.906249 4.064626 2.408254 2.892584 6.752730 5.055259 6.562443 0.000000 6.598272 5.331671 9.946251 10.172011 7.625931 7.644296 4.533546 2.699639 2.639977 5.834252 8.745797 8.908658 7.545925 7.777408 6.221253 8.262291 3.915011 3.486728 3.436669 2.196131 2.155097 4.766635 1.095346 5.171378 8.833090 9.231441 7.817369 7.630133 5.958268 8.388248 9.292254 10.716997 10.142185 6.956445 6.738295 0.000000 1.560055 2.486884 5.661984 5.178668 4.814032 2.995739 1.030373 6.133522 3.710963 5.112979 4.423665 3.933499 3.788982 2.727901 2.402741 3.045913 2.606337 4.032871 2.013297 4.743236 3.265778 5.058489 4.457336 6.425656 4.844352 4.098700 4.021781 3.115567 2.765607 3.050581 4.136268 6.203965 5.417257 4.814099 2.264789 5.395076 0.000000 6.882342 4.564954 8.424092 10.013847 5.894918 9.419369 6.297158 2.607121 6.400326 3.250041 7.809317 8.603575 6.276398 8.237388 5.835660 9.264714 4.022143 2.793203 5.034162 2.988130 5.118608 2.189743 4.255834 1.102044 8.118865 8.708763 6.123442 8.364164 6.021845 9.195803 10.257881 9.398045 10.156316 4.908274 8.689067 4.833109 6.509059 0.000000 7.277453 5.034208 8.504737 10.124425 5.667565 9.745199 6.870506 2.461710 6.900592 2.986498 7.846844 8.819788 6.395814 8.467150 6.026320 9.642478 4.451205 3.067190 5.537333 3.204949 5.581531 2.162207 4.589902 1.104629 7.920956 9.123660 6.501764 8.376882 5.925986 9.768992 10.566829 9.452579 10.102977 4.676537 9.089379 5.104987 7.051019 1.768723 0.000000 6.977404 4.677993 7.592576 9.580285 5.025229 9.765635 7.035441 3.862160 7.626950 2.494375 7.196716 8.255423 5.719705 8.177552 5.705340 9.404235 4.578191 3.483979 5.862688 4.168827 6.261495 2.137463 5.552275 1.101631 7.448379 8.403507 5.577149 8.271465 5.888865 9.404576 10.293886 8.575419 9.687886 4.034801 9.176154 6.260317 7.005771 1.815368 1.797101 0.000000 7.514731 5.682811 10.107937 10.923558 7.414182 9.181111 6.017634 0.989355 4.793818 5.069054 9.082277 9.611894 7.717457 8.749951 6.707650 9.551190 4.413581 3.266652 4.666795 1.981503 3.864363 3.889519 2.468753 3.697206 9.125902 9.955280 7.946386 8.577319 6.440478 9.695255 10.565939 10.976758 10.865290 6.558324 8.347429 2.302218 6.651459 3.411558 3.287498 4.771126 0.000000 4.644260 4.737770 8.717621 8.050465 7.344782 4.583971 2.123184 5.634417 0.996591 6.733588 7.410461 6.954228 6.646673 5.558751 5.126939 5.457356 3.809368 4.655856 2.407698 4.376161 1.943406 6.126128 3.231045 7.162905 7.626916 7.178383 6.920222 5.584546 5.045901 5.507984 6.453163 9.270165 8.132974 7.077387 3.615655 3.603551 3.124648 6.952466 7.506297 8.066605 5.675519 0.000000 0.3469976 0.1609402 0.1130236 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= 265 265 265 265 265 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 16290 NPrTT= 83994 LenC2= 13802 LenP2D= 43083. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 1.99D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 265 265 265 265 265 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1294.46629450362 -1294.61909463271 -0.152800129088 -1294.84024384043 -0.221149207727 -1294.86036674939 -0.020122908958 -1294.90308359317 -0.042716843775 -1294.90756256445 -0.004478971285 -1294.90774190232 -0.000179337871 -1294.90776540841 -0.000023506087 -1294.90777007709 -0.000004668676 -1294.90773333043 0.000036746652 -1294.90773398830 -0.000000657864 -1294.90773386837 0.000000119933 -1294.90773414706 -0.000000278690 -1294.90773416031 -0.000000013257 -1294.90773416070 -0.000000000383 -1294.90773416077 -0.000000000073 -1294.90773416081 -0.000000000045 -1294.90773416 17 1.290447405180e+03 -7.636608537089e+03 2.752125614809e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509953. IVT= 250474 IEndB= 250474 NGot= 939524096 MDV= 208640972 LenX= 208640972 LenY= 208564355 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.10672675e+00 2.11757222e-01 7.94110711e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008359693 0.011356589 -0.004876959 -0.001334842 -0.014881703 -0.003707850 0.014405642 -0.013214138 -0.017515640 0.031922865 0.006296589 0.008371887 -0.008837755 -0.032523785 0.004445412 -0.010950741 0.015768260 0.021798107 0.027134000 0.006672432 -0.007544213 -0.028416673 -0.015408264 0.017550753 0.004202187 0.035020833 -0.014981393 0.060873229 -0.011499015 0.040719726 -0.006080343 0.013754244 -0.011460147 -0.012542760 -0.000931495 -0.001710344 0.004860811 0.006981710 0.002767911 0.012248466 0.010596378 -0.012848353 0.007210044 0.001774426 -0.014043022 0.016662389 -0.004127556 0.005643646 -0.008992961 0.006270541 0.001141197 -0.000460202 0.002939350 -0.002546676 -0.018202007 -0.001399542 0.006174400 0.002175131 0.010272448 -0.007515158 0.010474993 -0.016772861 0.003730393 -0.055623424 0.007779186 -0.032547351 0.003775081 -0.006207874 0.000807776 -0.009318472 -0.020481508 -0.001967168 -0.005902377 0.004828138 0.004940780 -0.010247295 -0.005535119 0.006079660 0.001549615 0.010757350 0.014295276 0.005137045 0.001551545 0.002003631 0.003453201 -0.001802818 -0.005097963 0.003023742 -0.005172469 -0.005877241 -0.003627871 -0.004536290 -0.005222455 0.005244076 0.000565817 0.001244471 -0.002464849 -0.003127866 0.007380816 -0.002403212 0.000717677 -0.001357825 -0.005651946 -0.000466287 -0.000580697 -0.004511304 0.001958358 0.000905693 -0.012818081 0.005658916 -0.000872774 0.000218274 0.002894402 -0.003770608 0.001000641 0.003447817 -0.000803777 0.003916650 0.000299658 0.001917051 0.005730628 -0.001979981 -0.000916152 -0.008471902 -0.008094094 0.005845181 0.060873229 0.013304710 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1294.95327270714 -1294.95329318937 -0.000020482235 -1294.95329127368 0.000001915692 -1294.95329372957 -0.000002455889 -1294.95329379829 -0.000000068717 -1294.95329381413 -0.000000015842 -1294.95329381533 -0.000000001197 -1294.95329381546 -0.000000000131 -1294.95329381544 0.000000000021 -1294.95329382 9 1.289279882161e+03 -7.571180430436e+03 2.719686027364e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509953. IVT= 250474 IEndB= 250474 NGot= 939524096 MDV= 208640972 LenX= 208640972 LenY= 208564355 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= 38226 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.822990 -18.819712 -18.819407 -18.814002 -18.801955 -18.796791 -18.776812 -18.764600 -18.763953 -18.739293 -10.033776 -10.006864 -10.001925 -9.998002 -9.995363 -9.989991 -9.987799 -9.980300 -9.970778 -9.966933 -9.964911 -9.941431 -9.932305 -9.895118 -1.026156 -1.003568 -0.999050 -0.975750 -0.969827 -0.963770 -0.957172 -0.942299 -0.936326 -0.914153 -0.804044 -0.741614 -0.729727 -0.718193 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0.95650 1.31037 1.17375 0.15604 0.44941 0.37582 1.13236 0.85942 0.94801 0.92279 0.97671 1.19306 1.26545 0.20740 0.43589 0.47582 1.13238 0.85943 0.94752 0.92530 1.08649 1.32880 1.01323 0.38444 0.52726 0.22232 1.13230 0.85947 0.93975 0.92411 1.13167 1.10785 1.21345 0.32862 0.35266 0.45703 1.13236 0.85948 0.94725 0.90631 0.99139 1.20459 1.23968 0.21476 0.46034 0.47519 1.13221 0.85956 0.93153 0.91348 1.05426 1.12917 1.29113 0.26959 0.40519 0.52634 1.13230 0.85944 0.94694 0.90474 0.99754 1.16388 1.29609 0.22105 0.40478 0.51133 1.13230 0.85944 0.94955 0.89820 1.17097 0.99726 1.28937 0.36874 0.24110 0.50823 1.13244 0.85929 0.96196 0.87943 1.07879 1.30439 1.01238 0.22397 0.43721 0.37258 1.17442 0.81399 0.73943 0.55002 0.82572 0.81805 0.90977 0.08920 0.05114 0.14120 1.17444 0.81399 0.74117 0.55840 0.74753 0.88741 0.91609 0.06210 0.08376 0.22412 1.17439 0.81399 0.74120 0.54902 0.86647 0.77782 0.92328 0.07294 0.03298 0.15427 1.17448 0.81392 0.74810 0.54783 0.74479 0.90831 0.88826 0.05023 0.00880 0.12670 1.17463 0.81382 0.76472 0.56276 0.80958 0.76121 0.89161 0.02232 0.05672 0.16572 1.17437 0.81417 0.74040 0.63717 0.87302 0.80702 0.91972 0.15037 0.08766 0.18491 1.17437 0.81385 0.75985 0.34612 0.77878 0.91916 0.84710 -0.03984 -0.02709 0.19805 1.17425 0.81393 0.74060 0.48848 0.88383 0.89365 0.85901 -0.14892 -0.03961 0.24928 1.17427 0.81399 0.75590 0.32736 0.85111 0.86108 0.87203 0.07543 0.09089 0.21839 1.17444 0.81386 0.76844 0.37038 0.83902 0.87058 0.81624 -0.06975 -0.02641 0.18845 1.17440 0.81393 0.77343 0.31770 0.94125 0.78777 0.81700 -0.00405 -0.02054 0.18856 1.17466 0.81380 0.79319 0.35658 0.85518 0.91050 0.67931 0.03282 0.06692 0.14012 1.17422 0.81414 0.73688 0.55595 0.92419 0.89441 0.85235 0.21241 0.13953 0.27751 1.17420 0.81425 0.73009 0.70638 0.91520 0.90147 0.92106 0.16589 0.18679 0.21409 0.50991 0.28983 0.51205 0.21306 0.50669 0.24799 0.51033 0.26462 0.51040 0.25136 0.51006 0.27797 0.51041 0.23954 0.48331 0.16365 0.48640 0.17648 0.45315 0.16714 0.48594 0.16429 0.50724 0.24322 0.43783 0.13988 0.50591 0.25606 0.50037 0.23953 0.50572 0.24855 0.48102 0.14986 0.46732 0.13914 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 O O O O O O O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.375973 -0.271619 -0.416911 -0.427157 -0.446907 -0.431336 -0.512458 -0.438076 -0.415152 -0.262437 -0.112950 -0.209016 -0.106356 -0.011428 -0.023092 -0.388818 0.229630 0.085514 -0.040446 0.254744 0.210542 0.176930 -0.581585 -0.729418 0.200256 0.274893 0.245321 0.225048 0.238239 0.211972 0.250048 0.353037 0.337118 0.379707 0.349772 0.249541 0.422290 0.238026 0.260100 0.245740 0.369127 0.393539 0.00000 -1.27431066e+00 9.05372791e-01 4.38815999e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2390 2.3012 1.1154 4.1268 -116.9220 -163.5295 -138.8344 12.3948 3.8944 -1.0108 22.8400 -23.7676 0.9276 12.3948 3.8944 -1.0108 -160.7916 -2.4103 -5.7470 -67.6716 -27.8245 48.7151 12.8834 0.1913 -41.3285 -9.6831 -6437.5609 -3869.9507 -300.6196 -304.9851 -79.3689 -395.1312 -140.9308 -109.1843 -78.2706 -2054.4424 -1194.6017 -677.5577 -55.0897 -87.1240 -114.2551 0 -1294.9532938 7.969E-9 4.004E-5 16.9809734,-17.6706062,0.6896328,9.2152457,2.8953665,-0.7515153 C01 [X(C14H18O10)] -1.2743107 0.9053728 0.438816 @ 0.000004702 0.000053307 -0.000037040 0.000012362 0.000025760 0.000066863 0.000003179 -0.000014034 0.000016885 -0.000019692 -0.000007326 0.000001952 -0.000051940 -0.000084527 0.000015699 -0.000023144 0.000003812 -0.000004407 0.000163409 -0.000107520 -0.000008137 -0.000004145 0.000019020 0.000013165 -0.000015107 0.000005656 -0.000005326 0.000007676 0.000026500 0.000015973 -0.000066110 -0.000009747 0.000015426 0.000030068 -0.000038268 -0.000028583 0.000116433 0.000106508 -0.000011418 0.000002498 0.000036260 0.000041984 -0.000112790 -0.000034292 -0.000037449 0.000028717 -0.000036584 -0.000008928 0.000052415 -0.000084520 -0.000070514 -0.000038896 0.000022108 0.000009035 0.000008368 0.000074800 -0.000008955 0.000003445 0.000059276 -0.000001983 0.000025621 -0.000015066 -0.000002256 -0.000024427 -0.000054601 0.000012413 -0.000008207 -0.000038665 -0.000005689 0.000030415 0.000030019 -0.000031095 0.000024209 -0.000004374 0.000014689 -0.000003380 0.000017553 -0.000007106 -0.000015268 0.000002100 -0.000014428 0.000000594 0.000003010 -0.000021797 0.000020245 -0.000001378 0.000010440 0.000003888 -0.000002121 0.000000403 0.000003909 0.000025196 -0.000012690 0.000010837 0.000026802 -0.000009117 0.000003371 0.000013709 0.000001359 0.000008517 -0.000009396 0.000025490 -0.000012772 0.000005489 -0.000000686 0.000003150 -0.000005605 0.000001245 -0.000203255 0.000026821 0.000035783 0.000009648 -0.000009481 0.000018794 0.000036968 -0.000009282 0.000013050 -0.000010131 -0.000015729 0.000001532 -0.000010795 -0.000010203 0.000004929 0.000005416 0.000009014 -0.000009505 328.1437999999998 AuxInfo=1/0/N:24,23,16,22,20,21,14,18,19,12,11,13,17,15,6,10,8,9,7,4,3,5,1,2/CRV:2.3,4.3,5.3,6.3,8.3,9.3,13.3,16.1/rA:42OOOOOOOOOO1CCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s3;s4s11;s5s11;s1s12;s1s2s13;s6s14;s2;s17;s7s17;s8s18;s9s19;s10s18;s20s21;s22;s11;s12;s13;s14;s15;s16;s16;s3;s4;s5;s6;s23;s7;s24;s24;s24;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000189452 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C14H18O10)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 328.1437999999998 0 1 AuxInfo=1/0/N:24,23,16,22,20,21,14,18,19,12,11,13,17,15,6,10,8,9,7,4,3,5,1,2/CRV:2.3,4.3,5.3,6.3,8.3,9.3,13.3,16.1/rA:42OOOOOOOOOO1CCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s3;s4s11;s5s11;s1s12;s1s2s13;s6s14;s2;s17;s7s17;s8s18;s9s19;s10s18;s20s21;s22;s11;s12;s13;s14;s15;s16;s16;s3;s4;s5;s6;s23;s7;s24;s24;s24;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16201.inp" -scrdir="/scratch/" chk=000189452-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 000189452 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 16 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000568 0.000098 0.028533 0.008131 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.714047e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2267.2612141801 276 648 276 91 91 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 42 42 42 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 0 328.1437999999998 AuxInfo=1/0/N:24,23,16,22,20,21,14,18,19,12,11,13,17,15,6,10,8,9,7,4,3,5,1,2/CRV:2.3,4.3,5.3,6.3,8.3,9.3,13.3,16.1/rA:42OOOOOOOOOO1CCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s3;s4s11;s5s11;s1s12;s1s2s13;s6s14;s2;s17;s7s17;s8s18;s9s19;s10s18;s20s21;s22;s11;s12;s13;s14;s15;s16;s16;s3;s4;s5;s6;s23;s7;s24;s24;s24;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.340836 0.000000 4.137646 4.751618 0.000000 3.758610 5.604729 2.934697 0.000000 3.741773 2.990010 2.986904 4.840523 0.000000 3.044133 5.156980 6.275797 4.307559 6.433284 0.000000 2.565014 2.914116 6.629868 6.156154 5.488471 3.457015 0.000000 6.852436 4.886279 9.221587 10.191771 6.504155 8.765262 5.620878 0.000000 5.186436 4.854472 9.129073 8.697492 7.456645 5.447964 2.689028 4.856119 0.000000 4.817283 2.742275 5.522527 7.241716 2.723399 7.588014 5.343624 4.094633 6.503137 0.000000 2.898700 3.761581 1.460040 2.469163 2.411872 5.042954 5.370132 8.251869 7.827958 4.893178 0.000000 2.422069 4.165909 2.453591 1.477396 3.793353 3.866005 4.943447 8.862719 7.545394 5.966216 1.548480 0.000000 2.520588 2.404617 2.417659 3.864824 1.447532 5.323846 4.619959 6.851548 6.924515 3.453810 1.539880 2.593415 0.000000 1.490363 3.695317 3.824202 2.501335 4.182620 2.484644 3.671050 8.104848 6.198796 5.860478 2.564112 1.540984 3.003349 0.000000 1.495310 1.439765 3.779784 4.292874 2.416686 4.325107 3.146253 5.938820 5.412408 3.406039 2.549848 2.926167 1.540687 2.480088 0.000000 2.429293 4.762295 5.031562 3.066737 5.688055 1.464940 3.849411 9.003413 6.272928 7.188764 3.954147 2.590012 4.437948 1.530457 3.787492 0.000000 3.159426 1.422989 6.083541 6.677197 4.004551 5.413943 2.499265 3.718043 3.701776 2.964309 4.979338 5.294663 3.687692 4.505095 2.462042 5.396658 0.000000 4.518515 2.456670 6.896209 7.847838 4.389182 6.790535 3.803662 2.432590 4.254054 2.422592 5.910612 6.478527 4.497291 5.813601 3.559584 6.797796 1.434993 0.000000 3.192519 2.435509 6.846562 6.872860 5.113697 4.681394 1.397894 4.228448 2.421936 4.356754 5.617179 5.568514 4.565436 4.457475 3.106131 4.987931 1.408625 2.491229 0.000000 5.549060 3.733466 8.272899 9.009738 5.747659 7.394366 4.215719 1.405698 3.704553 3.682132 7.214655 7.670567 5.860043 6.823143 4.777485 7.646497 2.433471 1.430486 2.822982 0.000000 4.568767 3.731807 8.233167 8.195224 6.308863 5.577442 2.378792 3.715420 1.386518 5.142801 6.983648 6.939573 5.915278 5.744244 4.465206 6.138921 2.440264 2.867695 1.422492 2.433178 0.000000 5.150880 2.888849 6.576214 8.055349 3.863212 7.762981 5.050493 2.906400 5.752392 1.271228 5.831155 6.708379 4.343451 6.365676 3.906946 7.545849 2.551856 1.498535 3.857366 2.572634 4.366122 0.000000 5.580811 4.237023 8.862392 9.167628 6.576814 6.884692 3.681606 2.436837 2.419380 4.878146 7.680296 7.875066 6.460368 6.802891 5.149623 7.375706 2.819904 2.489522 2.453352 1.413112 1.402603 3.873588 0.000000 6.601373 4.284667 7.796427 9.491233 5.112229 9.220211 6.323920 2.771082 6.655538 2.398896 7.201156 8.136372 5.697848 7.854889 5.390279 9.010270 3.878004 2.614947 5.061571 3.106081 5.302129 1.520719 4.498142 0.000000 3.414057 4.235812 2.131100 2.656915 2.472955 5.197698 5.713176 8.322040 8.000476 5.040636 1.117021 2.172445 2.151111 2.872966 2.914027 4.299197 5.266290 6.104667 5.884815 7.341417 7.164904 6.018649 7.805275 7.412168 0.000000 2.685970 4.336632 2.604642 2.044019 4.286155 4.219265 5.127478 9.193417 7.807215 6.289110 2.180090 1.103468 2.947335 2.178172 3.359614 2.809661 5.558016 6.768708 5.823594 7.984208 7.222025 6.981731 8.187080 8.337690 3.080780 0.000000 2.858116 2.494933 2.529044 4.301068 2.139332 5.785143 4.855982 7.057004 7.208022 3.634829 2.171237 2.979333 1.110248 3.538761 2.157037 4.787442 3.907121 4.688346 4.821780 6.083074 6.188546 4.449544 6.722255 5.661597 3.058113 2.914614 0.000000 2.126911 3.995326 4.209924 2.815354 4.169015 2.599765 3.896466 7.967856 6.154947 5.855506 2.828582 2.202644 3.297202 1.114290 2.674370 2.163776 4.598854 5.806941 4.536434 6.735288 5.706849 6.375588 6.700017 7.894415 2.691307 3.111181 4.093587 0.000000 2.128167 2.116397 4.295455 4.550421 2.564468 4.334334 3.316219 5.723821 5.256862 3.478793 2.945912 3.392309 2.201296 2.737886 1.111332 4.060831 2.598374 3.536642 3.139034 4.610837 4.327671 3.958593 4.941021 5.477328 2.881272 4.081486 3.084459 2.457361 0.000000 2.574459 4.771125 5.195365 3.548444 5.997973 2.144383 3.859841 9.138127 6.354171 7.348399 4.292766 2.910799 4.626878 2.168336 4.035286 1.109911 5.476744 6.900674 5.061392 7.765335 6.234800 7.645586 7.493129 9.042990 4.873862 2.696113 4.718552 3.074338 4.557051 0.000000 3.380150 5.716197 5.155657 2.663182 6.238554 2.053288 4.929702 10.009044 7.283427 8.011322 4.230245 2.761713 5.034548 2.156512 4.615368 1.101452 6.415828 7.792911 6.052010 8.669543 7.187078 8.467937 8.415407 9.948310 4.472604 3.018158 5.419383 2.583188 4.819504 1.798543 0.000000 4.646802 5.588872 0.993274 2.482798 3.860290 6.366784 7.200469 10.110049 9.748097 6.467623 1.998037 2.539009 3.279604 4.029838 4.502778 5.070976 6.893559 7.775290 7.547666 9.125773 8.936962 7.518651 9.642602 8.766356 2.428456 2.706088 3.450491 4.382328 4.937407 5.286075 4.979952 0.000000 4.048780 5.822777 3.297916 0.993781 4.825632 4.394952 6.334435 10.155160 8.738866 7.267864 2.661828 2.031806 4.068678 2.711868 4.420370 3.394395 6.784861 7.895464 6.977369 9.011029 8.237670 8.104341 9.166280 9.564097 2.416651 2.882198 4.716870 2.611493 4.433447 4.110526 2.957399 2.854963 0.000000 4.016807 2.637012 3.879139 5.722840 1.008723 6.825109 5.344143 5.620930 7.070649 1.721139 3.302713 4.559068 2.021784 4.745620 2.562677 6.201766 3.473375 3.597714 4.736364 4.963099 5.827315 2.897141 5.923404 4.105682 3.423621 4.966030 2.448619 4.746599 2.708738 6.443588 6.873381 4.798765 5.734440 0.000000 2.784326 4.622940 6.520701 4.931904 6.312470 0.991720 2.548984 7.969572 4.492339 7.120162 5.238548 4.220506 5.227936 2.743426 4.028025 2.032063 4.702962 6.074027 3.827117 6.584002 4.658324 7.154204 5.998355 8.566898 5.455655 4.510622 5.633959 2.906248 4.064626 2.408253 2.892584 6.752730 5.055259 6.562444 0.000000 6.598272 5.331671 9.946252 10.172012 7.625931 7.644297 4.533546 2.699640 2.639977 5.834253 8.745798 8.908658 7.545925 7.777408 6.221253 8.262291 3.915011 3.486729 3.436670 2.196131 2.155097 4.766635 1.095346 5.171379 8.833090 9.231441 7.817369 7.630133 5.958269 8.388249 9.292255 10.716998 10.142185 6.956445 6.738295 0.000000 1.560055 2.486884 5.661984 5.178669 4.814032 2.995739 1.030373 6.133522 3.710962 5.112979 4.423666 3.933499 3.788982 2.727902 2.402741 3.045913 2.606336 4.032871 2.013296 4.743236 3.265778 5.058488 4.457336 6.425656 4.844352 4.098700 4.021781 3.115567 2.765607 3.050582 4.136269 6.203966 5.417258 4.814099 2.264789 5.395076 0.000000 6.882342 4.564953 8.424092 10.013847 5.894918 9.419369 6.297158 2.607121 6.400326 3.250040 7.809317 8.603575 6.276397 8.237387 5.835659 9.264714 4.022143 2.793202 5.034163 2.988130 5.118607 2.189742 4.255834 1.102043 8.118864 8.708763 6.123442 8.364164 6.021845 9.195803 10.257881 9.398045 10.156316 4.908274 8.689067 4.833109 6.509059 0.000000 7.277453 5.034208 8.504737 10.124425 5.667564 9.745199 6.870506 2.461710 6.900592 2.986498 7.846845 8.819787 6.395814 8.467149 6.026319 9.642478 4.451205 3.067190 5.537333 3.204948 5.581530 2.162206 4.589902 1.104629 7.920956 9.123659 6.501763 8.376882 5.925986 9.768992 10.566829 9.452579 10.102977 4.676536 9.089379 5.104987 7.051019 1.768722 0.000000 6.977404 4.677993 7.592576 9.580285 5.025229 9.765635 7.035441 3.862160 7.626950 2.494375 7.196716 8.255423 5.719704 8.177551 5.705340 9.404235 4.578192 3.483980 5.862688 4.168827 6.261495 2.137464 5.552275 1.101631 7.448379 8.403507 5.577149 8.271465 5.888865 9.404577 10.293886 8.575419 9.687886 4.034800 9.176155 6.260318 7.005771 1.815368 1.797101 0.000000 7.514730 5.682810 10.107937 10.923558 7.414182 9.181110 6.017634 0.989356 4.793818 5.069055 9.082277 9.611894 7.717456 8.749950 6.707649 9.551189 4.413580 3.266652 4.666795 1.981503 3.864362 3.889519 2.468753 3.697206 9.125902 9.955280 7.946386 8.577318 6.440478 9.695255 10.565939 10.976758 10.865290 6.558324 8.347429 2.302218 6.651458 3.411559 3.287498 4.771126 0.000000 4.644259 4.737770 8.717621 8.050465 7.344782 4.583971 2.123184 5.634417 0.996591 6.733588 7.410461 6.954228 6.646672 5.558751 5.126938 5.457356 3.809368 4.655856 2.407698 4.376162 1.943407 6.126127 3.231045 7.162905 7.626916 7.178383 6.920222 5.584545 5.045901 5.507984 6.453163 9.270165 8.132974 7.077388 3.615655 3.603551 3.124647 6.952466 7.506297 8.066605 5.675518 0.000000 C14H18O10 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 0 328.1437999999998 AuxInfo=1/0/N:24,23,16,22,20,21,14,18,19,12,11,13,17,15,6,10,8,9,7,4,3,5,1,2/CRV:2.3,4.3,5.3,6.3,8.3,9.3,13.3,16.1/rA:42OOOOOOOOOO1CCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s3;s4s11;s5s11;s1s12;s1s2s13;s6s14;s2;s17;s7s17;s8s18;s9s19;s10s18;s20s21;s22;s11;s12;s13;s14;s15;s16;s16;s3;s4;s5;s6;s23;s7;s24;s24;s24;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3469976 0.1609402 0.1130236 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= 16290 NPrTT= 83994 LenC2= 13802 LenP2D= 43083. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 1.99D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 265 265 265 265 265 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1294.52350338604 -1294.66071378420 -0.137210398158 -1294.84321809842 -0.182504314221 -1291.83223520345 3.010982894973 -1294.59844875650 -2.766213553046 -1294.93385547038 -0.335406713883 -1294.95031671361 -0.016461243226 -1294.95270980963 -0.002393096020 -1294.95322392896 -0.000514119333 -1294.95324468338 -0.000020754424 -1294.95324600183 -0.000001318445 -1294.95328252521 -0.000036523383 -1294.95328284737 -0.000000322162 -1294.95328293561 -0.000000088241 -1294.95328309652 -0.000000160912 -1294.95328311139 -0.000000014866 -1294.95328311231 -0.000000000923 -1294.95328311246 -0.000000000144 -1294.95328311253 -0.000000000075 -1294.95328311 19 1.289280001697e+03 -7.571180746457e+03 2.719686247467e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741510409. IVT= 250930 IEndB= 250930 NGot= 939524096 MDV= 208640516 LenX= 208640516 LenY= 208563899 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= 38226 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523396 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741271954. 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.68D-14 1.00D-09 XBig12= 5.92D+02 1.34D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.68D-14 1.00D-09 XBig12= 2.25D+02 2.77D+00. 126 vectors produced by pass 2 Test12= 1.68D-14 1.00D-09 XBig12= 9.33D-01 6.96D-02. 126 vectors produced by pass 3 Test12= 1.68D-14 1.00D-09 XBig12= 8.46D-04 1.87D-03. 99 vectors produced by pass 4 Test12= 1.68D-14 1.00D-09 XBig12= 1.33D-07 2.81D-05. 11 vectors produced by pass 5 Test12= 1.68D-14 1.00D-09 XBig12= 1.19D-11 2.66D-07. 2 vectors produced by pass 6 Test12= 1.68D-14 1.00D-09 XBig12= 2.85D-15 4.84D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 616 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 253.951 0.697 229.099 -6.388 -1.956 110.795 410.093 14.613 470.856 -21.072 -0.049 196.069 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4744.800S 2017-10-17T14:15:41.000+02:00 -18.82297 -18.81971 -18.81940 -18.81400 -18.80195 -18.79678 -18.77681 -18.76459 -18.76398 -18.73929 -10.03377 -10.00687 -10.00193 -9.99800 -9.99536 -9.98999 -9.98780 -9.98029 -9.97077 -9.96693 -9.96490 -9.94143 -9.93231 -9.89512 -1.02616 -1.00357 -0.99905 -0.97575 -0.96983 -0.96376 -0.95718 -0.94230 -0.93632 -0.91415 -0.80404 -0.74161 -0.72972 -0.71819 -0.69612 -0.67039 -0.65194 -0.62110 -0.59994 -0.59019 -0.58226 -0.55367 -0.54690 -0.53944 -0.51341 -0.50227 -0.49397 -0.48926 -0.47568 -0.47477 -0.46351 -0.45780 -0.44739 -0.42802 -0.42328 -0.41382 -0.40651 -0.40300 -0.39852 -0.39455 -0.38797 -0.38405 -0.37344 -0.36874 -0.36681 -0.35824 -0.35358 -0.34691 -0.33465 -0.33092 -0.32591 -0.32318 -0.31447 -0.30945 -0.30073 -0.29129 -0.28983 -0.28418 -0.26771 -0.26192 -0.25737 -0.24163 -0.22898 -0.22632 -0.21644 -0.20716 -0.19996 -0.09940 -0.05046 -0.01899 -0.01732 0.00768 0.00811 0.01905 0.03816 0.04402 0.06082 0.06562 0.07573 0.07878 0.08643 0.08971 0.09560 0.10438 0.10875 0.11430 0.11878 0.12895 0.13499 0.14393 0.14892 0.15556 0.15826 0.16425 0.16516 0.17408 0.18024 0.18234 0.18817 0.18929 0.19801 0.20242 0.20995 0.21389 0.22315 0.23229 0.24040 0.24645 0.24776 0.25639 0.26104 0.27005 0.28534 0.28615 0.29153 0.29540 0.30210 0.30630 0.31482 0.32441 0.33571 0.33842 0.33909 0.34404 0.35670 0.36806 0.37010 0.37171 0.38145 0.38235 0.38478 0.39094 0.39307 0.39806 0.40097 0.41391 0.41891 0.42792 0.43593 0.44457 0.45434 0.45923 0.48182 0.48611 0.49505 0.50723 0.52192 0.54430 0.54864 0.55322 0.56920 0.57755 0.58863 0.60391 0.61516 0.63394 0.64007 0.64592 0.66122 0.67009 0.67885 0.68472 0.70679 0.72022 0.72690 0.74423 0.74739 0.75606 0.76306 0.78877 0.80218 0.81482 0.82128 0.83455 0.83743 0.84661 0.85733 0.86444 0.86824 0.88114 0.89394 0.90505 0.91410 0.93203 0.93774 0.94912 0.96609 0.97339 0.98159 0.99340 1.01550 1.02466 1.03349 1.04827 1.05482 1.06128 1.07585 1.08761 1.09620 1.10331 1.10672 1.11306 1.12405 1.13167 1.14082 1.14702 1.17078 1.18186 1.19771 1.21525 1.23838 1.28823 1.29743 1.30279 1.34331 1.37699 1.42664 1.47196 1.61200 1.63978 1.65871 1.67808 1.72224 1.73799 1.75924 1.76954 1.81739 1.87827 22.23644 22.38918 22.49710 22.50327 22.53379 22.55337 22.56455 22.58080 22.62453 22.62593 22.64185 22.64623 22.67087 22.76196 41.45697 41.46639 41.47582 41.51148 41.51431 41.52249 41.53178 41.54417 41.56120 41.60730 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 O O O O O O O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.376013 -0.271665 -0.416948 -0.427146 -0.446879 -0.431348 -0.512493 -0.438060 -0.415164 -0.262453 -0.112994 -0.208952 -0.106187 -0.011286 -0.023251 -0.388811 0.229553 0.085380 -0.040337 0.254698 0.210701 0.176912 -0.581528 -0.729398 0.200291 0.274807 0.245238 0.225032 0.238289 0.211966 0.250039 0.353045 0.337115 0.379729 0.349777 0.249582 0.422261 0.238025 0.260088 0.245739 0.369124 0.393521 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O O O O O O O C C C C C C C C C C C C C C -0.376013 -0.271665 -0.063903 -0.090031 -0.067150 -0.081570 -0.090232 -0.068936 -0.021644 -0.262453 0.087298 0.065855 0.139051 0.213746 0.215038 0.073194 0.229553 0.085380 -0.040337 0.254698 0.210701 0.176912 -0.331946 0.014454 0.00000 1.04708577e+00 1.15586415e+00 -4.51415793e-01 2.53950915e+02 6.97187258e-01 2.29098625e+02 -6.38785577e+00 -1.95644009e+00 1.10795088e+02 -4.6414 0.0006 0.0010 0.0010 3.8037 5.6080 21.4077 36.4883 61.3127 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.3483 36.4665 61.3109 69.8663 78.2779 87.3601 101.3892 114.4509 126.8458 153.4267 157.7433 166.1157 199.3365 201.9613 228.7056 240.4146 241.7728 270.7896 275.1141 294.8906 317.5241 325.4847 330.4791 338.8262 343.5132 349.0809 357.3547 372.4206 378.4226 410.3946 423.3566 434.7965 448.5420 457.7284 466.9464 525.1064 532.6848 553.2699 554.8544 569.7946 582.4991 594.4458 622.9748 642.6386 648.4925 668.0082 692.7651 736.1397 743.3240 819.4894 825.0040 841.4510 853.5502 907.2783 937.4429 941.0599 963.1764 984.1698 996.2862 1017.9618 1023.0503 1024.7918 1027.9908 1041.9103 1059.2449 1071.3842 1088.2325 1106.5368 1117.6806 1154.4757 1169.0234 1173.3292 1179.6447 1190.8923 1203.8735 1236.7488 1242.0998 1254.8777 1265.6411 1269.1218 1285.6327 1309.4908 1321.3546 1330.6840 1341.6453 1347.0853 1354.0634 1369.1482 1372.5593 1377.5743 1380.3736 1410.0751 1426.1536 1437.8276 1439.6636 1446.8499 1459.6180 1471.5604 1544.1486 1567.2192 1616.5800 1633.3018 2825.7455 2912.6228 2945.9379 2975.2643 2981.9172 2993.6846 3001.9648 3072.5723 3094.1073 3100.1715 3126.4781 3151.6365 3241.6556 3481.7504 3521.0364 3531.1116 3546.1690 3579.4755 6.4364 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