Gaussian 09 GINC-KIMIK2025 CBGUSER 000108014 EM64L-G09RevD.01 31-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 360.18719999999973 0 1 AuxInfo=1/0/N:27,26,18,12,19,25,24,15,14,17,23,22,13,21,20,16,11,10,9,8,4,7,6,5,3,2,1/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,22.1,23.1/rA:39OOOOOO1O1OOCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;s3;s1s2s10;s10;s10;s1s4s12;s2s13;s5s13;s16;s15;s17s18;s6s17;s7s19;s20;s21s22;s8s22;s9s23;s24;s25s26;s11;s12;s12;s14;s3;s18;s4;s5;s26;s27;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25190.inp" -scrdir="/scratch/" chk=000108014.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000108014 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 16 16 16 16 16 16 16 16 16 12 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 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 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 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 7 8 8 9 9 10 10 10 11 12 12 12 13 13 14 15 16 17 17 18 18 19 20 21 22 22 23 24 25 26 26 27 11 14 11 15 10 32 14 34 16 35 20 21 24 38 25 39 11 12 13 28 14 29 30 15 16 31 18 17 19 20 19 33 21 22 23 23 24 25 26 27 27 36 37 1.4394 1.4331 1.4489 1.3699 1.4146 0.9718 1.4228 0.9706 1.3601 0.971 1.2249 1.2248 1.3637 0.9687 1.3635 0.9685 1.5344 1.5151 1.4833 1.0959 1.52 1.0975 1.0934 1.3845 1.3849 1.094 1.3821 1.4026 1.4056 1.4775 1.4011 1.0849 1.4775 1.4769 1.4768 1.3961 1.4002 1.4002 1.3951 1.3951 1.3933 1.0869 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 11 11 10 14 16 24 25 3 3 3 11 11 12 1 1 1 2 2 10 10 10 10 14 14 29 10 10 15 1 1 1 4 4 12 2 2 13 5 5 13 16 16 19 15 15 19 17 17 18 6 6 17 7 7 19 20 20 23 21 21 22 8 8 22 9 9 23 24 24 27 25 25 26 1 2 3 4 5 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 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 25 25 25 26 26 26 27 27 27 14 15 32 34 35 38 39 11 12 13 12 13 13 2 10 28 10 28 28 14 29 30 29 30 30 15 16 16 4 12 31 12 31 31 13 18 18 13 17 17 19 20 20 19 33 33 18 21 21 17 22 22 19 23 23 23 24 24 22 25 25 22 26 26 23 27 27 27 36 36 26 37 37 109.2791 104.7984 108.7755 108.9697 110.0925 110.8353 110.9396 111.1498 113.1745 109.6375 103.8385 99.8582 118.0925 111.3096 107.7888 107.7272 109.7275 107.7582 112.5498 103.5983 109.2219 114.5973 108.9624 112.6882 107.6321 109.6676 129.5893 120.7286 111.4518 106.6757 108.3289 112.2475 106.9598 111.159 113.7669 124.1451 122.0878 118.5315 123.0666 118.3942 120.4641 119.2215 120.3142 117.8937 120.0814 122.0242 120.4298 120.3142 119.256 120.4482 120.4068 119.145 120.4339 120.4209 119.1452 120.5382 119.5557 119.9062 120.5431 119.5602 119.8967 123.0539 116.94 120.0061 122.8554 117.1306 120.014 120.0915 120.4192 119.4893 120.0856 120.4154 119.499 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 14 14 14 11 11 11 15 15 15 11 11 32 32 32 34 34 34 35 35 38 38 39 39 3 3 3 12 12 12 13 13 13 3 3 3 11 11 11 13 13 13 3 3 11 11 12 12 10 10 10 29 29 29 30 30 30 10 10 16 16 10 10 15 15 2 2 13 13 5 5 13 13 16 16 20 20 16 16 19 19 15 15 33 33 17 17 18 18 6 6 17 17 7 7 19 19 20 20 24 24 20 20 23 23 21 21 22 22 8 8 22 22 9 9 23 23 24 24 36 36 1 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 5 5 8 8 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 11 11 11 14 14 14 11 11 11 15 15 10 10 10 14 14 14 16 16 24 24 25 25 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 2 10 28 4 12 31 1 10 28 13 18 11 12 13 1 12 31 13 17 22 26 23 27 1 2 28 1 2 28 1 2 28 14 29 30 14 29 30 14 29 30 15 16 15 16 15 16 1 4 31 1 4 31 1 4 31 2 18 2 18 5 17 5 17 19 33 19 33 19 20 19 20 18 21 18 21 6 22 6 22 17 21 17 21 7 23 7 23 23 24 23 24 22 25 22 25 21 25 21 25 8 26 8 26 9 27 9 27 27 36 27 36 26 37 26 37 25 37 25 37 117.2018 -3.1739 -124.8679 -102.1516 20.6924 140.4398 -104.976 14.2499 137.1123 -8.1119 172.0661 137.3444 20.948 -113.2074 92.3202 -27.2735 -149.4459 -13.4262 165.5459 0.1838 -179.8011 -0.053 179.9928 -137.4159 101.2179 -18.7649 -15.4193 -136.7855 103.2317 106.9279 -14.4382 -134.4211 147.441 31.4393 -89.3854 26.7999 -89.2018 149.9736 -82.5519 161.4465 40.6218 -107.3273 71.2709 9.4701 -171.9317 121.0593 -60.3424 -29.7612 92.5837 -147.6625 86.4238 -151.2312 -31.4775 -154.1835 -31.8386 87.9152 -1.3615 178.4646 179.8952 -0.2787 0.4282 -178.5926 178.8926 -0.1283 -179.7112 -0.0164 0.481 -179.8241 -178.6588 1.1568 0.3147 -179.8697 -0.1076 179.8574 -179.9212 0.0438 0.1305 -179.9052 179.9464 -0.0893 -0.2851 179.7495 -179.9737 0.0609 -179.9801 0.0136 -0.0147 179.979 -179.9578 0.0221 0.0779 -179.9423 179.9684 -0.0273 -0.0252 179.979 -0.0211 179.9746 179.9991 -0.0052 0.0464 -179.9691 -179.9736 0.0109 0.0377 179.9907 -179.9581 -0.0051 179.9792 -0.0176 -0.0062 179.997 179.9654 -0.0288 0.0098 -179.9845 -0.0041 179.9902 179.9927 -0.013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 234 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 39 39 39 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= 17391 NPrTT= 91554 LenC2= 14468 LenP2D= 46100. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 1.15D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00178 0.00501 0.00681 0.01028 0.01168 0.01396 0.01468 0.01631 0.01755 0.01791 0.01808 0.01869 0.01935 0.02049 0.02130 0.02135 0.02139 0.02159 0.02161 0.02168 0.02197 0.02206 0.02260 0.02760 0.02978 0.03318 0.03632 0.04100 0.04846 0.05034 0.05349 0.05789 0.06312 0.07334 0.07576 0.08030 0.08819 0.09439 0.09696 0.10243 0.10830 0.11117 0.14913 0.15240 0.15704 0.15982 0.16006 0.16303 0.16543 0.17565 0.17875 0.19651 0.20717 0.21604 0.22617 0.22913 0.23182 0.23625 0.24569 0.24710 0.24936 0.24998 0.25012 0.25079 0.25632 0.26145 0.27609 0.29420 0.29689 0.30275 0.31063 0.32825 0.33758 0.33885 0.34247 0.34383 0.34411 0.34617 0.35147 0.35169 0.35258 0.35445 0.37271 0.38453 0.38882 0.38988 0.40252 0.41360 0.41837 0.42918 0.43490 0.44088 0.44854 0.45291 0.45615 0.46291 0.46416 0.47694 0.48535 0.49338 0.51684 0.52122 0.52717 0.52981 0.53512 0.54715 0.65788 0.71647 0.80439 0.90565 0.95624 RFO step: Lambda=-2.43177227D-07. 1 2 3 0.00101460 0.00000156 0.00000000 0.00000194 0.00000101 0.00000101 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 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 2.67290 2.84949 2.92041 2.67071 2.77439 1.87206 2.70408 1.87947 2.61158 1.89885 2.46202 2.46477 2.58451 1.99002 2.58552 1.97585 2.96501 2.96226 2.84554 2.07777 2.94538 2.08714 2.07997 2.65458 2.65980 2.07442 2.64179 2.71730 2.72933 2.78861 2.67896 2.06331 2.81065 2.77405 2.74392 2.70478 2.69844 2.70361 2.70962 2.70304 2.63490 2.06699 2.06640 1.86410 1.84933 1.93549 1.91733 1.89136 1.84514 1.85971 2.00670 1.97392 1.88905 1.78447 1.79081 2.01272 1.93036 1.89136 1.91902 1.80544 1.87236 2.04146 1.86108 1.91588 1.95981 1.91958 1.92550 1.88224 1.90695 2.24861 2.12750 1.94214 1.81531 1.85192 2.01173 1.84128 1.99714 1.96202 2.19340 2.12775 2.08355 2.13338 2.06625 2.05659 2.13463 2.09192 2.03977 2.15619 2.08721 2.14619 2.10212 2.03462 2.13594 2.07455 2.07268 2.10019 2.10492 2.07808 2.11891 2.08151 2.08274 2.10261 2.08266 2.09791 2.12639 2.06717 2.08962 2.12071 2.07465 2.08782 2.10962 2.05607 2.11749 2.09864 2.06407 2.12048 1.35371 -0.61394 -2.86482 -1.59442 0.58191 2.69452 -2.41972 -0.39780 1.77058 0.21674 -2.93087 1.16212 -0.87876 -3.13116 0.87318 -1.18809 2.87405 -0.24337 2.89359 0.00495 -3.13738 -0.00021 3.14053 -1.76412 2.46964 0.41604 0.38176 -1.66767 2.56191 2.47266 0.42323 -1.63037 2.15381 0.07505 -2.01851 -0.01409 -2.09285 2.09678 -1.94216 2.26226 0.16871 -2.44454 0.71407 -0.31607 2.84254 1.60824 -1.51634 -0.32604 1.80489 -2.33843 1.75031 -2.40194 -0.26208 -2.45869 -0.32776 1.81211 0.06984 -3.06599 -3.08736 0.05999 -0.09953 3.04652 3.06098 -0.07616 -3.14136 0.00532 -0.00633 3.14036 -3.09639 0.03460 0.04061 -3.11159 0.01099 3.12751 -3.12026 -0.00375 0.02651 -3.12043 -3.12589 0.01035 -0.02842 3.13735 3.10830 -0.00912 3.14041 -0.00360 -0.02471 3.11447 3.12653 -0.00804 -0.00990 3.13871 -3.13981 0.00078 0.00420 -3.13839 0.00260 -3.13798 3.13717 -0.00342 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-0.00005 -0.00006 0.00005 0.00000 0.00003 -0.00009 0.00005 0.00010 -0.00013 0.00003 -0.00001 -0.00005 0.00006 -0.00003 0.00000 0.00002 -0.00154 -0.00123 -0.00154 0.00142 0.00137 0.00138 -0.00085 -0.00092 -0.00095 0.00065 0.00024 0.00063 0.00111 0.00071 -0.00519 -0.00496 -0.00483 0.00069 0.00001 -0.00007 -0.00014 -0.00007 0.00001 0.00097 0.00101 0.00126 0.00057 0.00060 0.00085 0.00084 0.00088 0.00113 0.00000 0.00068 0.00062 0.00037 0.00104 0.00099 0.00031 0.00099 0.00093 -0.00057 0.00053 -0.00061 0.00049 -0.00071 0.00038 -0.00106 -0.00132 -0.00144 -0.00159 -0.00186 -0.00198 -0.00177 -0.00203 -0.00215 -0.00009 0.00031 -0.00109 -0.00070 -0.00104 -0.00039 0.00018 0.00083 0.00058 0.00083 0.00013 0.00038 0.00025 0.00007 -0.00042 -0.00059 -0.00012 -0.00031 0.00005 -0.00014 -0.00046 0.00041 -0.00064 0.00023 0.00026 0.00045 0.00002 0.00021 -0.00003 0.00004 -0.00021 -0.00014 0.00062 0.00048 -0.00022 -0.00036 0.00004 0.00020 -0.00003 0.00014 0.00012 -0.00004 0.00026 0.00010 -0.00018 -0.00011 -0.00032 -0.00025 0.00004 -0.00005 0.00020 0.00011 0.00026 0.00019 0.00019 0.00012 -0.00025 -0.00017 -0.00017 -0.00008 0.00002 -0.00007 0.00009 0.00000 2.67270 2.84953 2.92134 2.67073 2.77421 1.87206 2.70431 1.87947 2.61149 1.89877 2.46198 2.46467 2.58456 1.98975 2.58561 1.97546 2.96491 2.96245 2.84553 2.07771 2.94534 2.08720 2.07997 2.65455 2.65980 2.07441 2.64178 2.71730 2.72932 2.78852 2.67894 2.06331 2.81070 2.77411 2.74395 2.70481 2.69839 2.70355 2.70958 2.70300 2.63489 2.06699 2.06639 1.86361 1.84908 1.93565 1.91694 1.89148 1.84509 1.86002 2.00659 1.97376 1.88918 1.78425 1.79086 2.01304 1.93046 1.89141 1.91911 1.80512 1.87227 2.04162 1.86092 1.91569 1.96031 1.91918 1.92585 1.88213 1.90694 2.24862 2.12748 1.94196 1.81518 1.85235 2.01185 1.84119 1.99703 1.96206 2.19331 2.12779 2.08364 2.13327 2.06627 2.05662 2.13461 2.09191 2.03978 2.15620 2.08720 2.14616 2.10216 2.03461 2.13592 2.07459 2.07267 2.10020 2.10492 2.07806 2.11896 2.08151 2.08269 2.10256 2.08271 2.09791 2.12642 2.06709 2.08967 2.12081 2.07452 2.08785 2.10961 2.05602 2.11755 2.09861 2.06407 2.12050 1.35217 -0.61517 -2.86636 -1.59301 0.58328 2.69590 -2.42057 -0.39872 1.76962 0.21739 -2.93063 1.16275 -0.87765 -3.13045 0.86799 -1.19305 2.86921 -0.24268 2.89360 0.00488 -3.13753 -0.00028 3.14054 -1.76314 2.47064 0.41729 0.38233 -1.66707 2.56276 2.47350 0.42410 -1.62924 2.15382 0.07573 -2.01788 -0.01372 -2.09181 2.09777 -1.94185 2.26325 0.16964 -2.44511 0.71459 -0.31668 2.84302 1.60753 -1.51595 -0.32710 1.80357 -2.33987 1.74872 -2.40380 -0.26405 -2.46046 -0.32979 1.80996 0.06975 -3.06569 -3.08846 0.05929 -0.10057 3.04613 3.06116 -0.07533 -3.14078 0.00615 -0.00619 3.14074 -3.09614 0.03467 0.04019 -3.11218 0.01088 3.12720 -3.12021 -0.00389 0.02605 -3.12003 -3.12654 0.01058 -0.02815 3.13780 3.10832 -0.00891 3.14038 -0.00356 -0.02492 3.11433 3.12715 -0.00756 -0.01013 3.13835 -3.13977 0.00098 0.00418 -3.13825 0.00273 -3.13802 3.13743 -0.00332 -0.00216 3.14025 -3.13702 0.00539 -0.00053 -3.14135 3.14023 -0.00059 3.13876 -0.00212 -0.00362 3.13869 -3.13840 0.00190 0.00244 -3.14045 -0.00033 -3.14059 3.14052 0.00026 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000180 0.000020 0.007733 0.001014 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.360870e-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 7 8 8 9 9 10 10 10 11 12 12 12 13 13 14 15 16 17 17 18 18 19 20 21 22 22 23 24 25 26 26 27 11 14 11 15 10 32 14 34 16 35 20 21 24 38 25 39 11 12 13 28 14 29 30 15 16 31 18 17 19 20 19 33 21 22 23 23 24 25 26 27 27 36 37 1.4144 1.5079 1.5454 1.4133 1.4681 0.9907 1.4309 0.9946 1.382 1.0048 1.3028 1.3043 1.3677 1.0531 1.3682 1.0456 1.569 1.5676 1.5058 1.0995 1.5586 1.1045 1.1007 1.4047 1.4075 1.0977 1.398 1.4379 1.4443 1.4757 1.4176 1.0919 1.4873 1.468 1.452 1.4313 1.428 1.4307 1.4339 1.4304 1.3943 1.0938 1.0935 -DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 11 11 10 14 16 24 25 3 3 3 11 11 12 1 1 1 2 2 10 10 10 10 14 14 29 10 10 15 1 1 1 4 4 12 2 2 13 5 5 13 16 16 19 15 15 19 17 17 18 6 6 17 7 7 19 20 20 23 21 21 22 8 8 22 9 9 23 24 24 27 25 25 26 1 2 3 4 5 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 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 25 25 25 26 26 26 27 27 27 14 15 32 34 35 38 39 11 12 13 12 13 13 2 10 28 10 28 28 14 29 30 29 30 30 15 16 16 4 12 31 12 31 31 13 18 18 13 17 17 19 20 20 19 33 33 18 21 21 17 22 22 19 23 23 23 24 24 22 25 25 22 26 26 23 27 27 27 36 36 26 37 37 106.8048 105.9586 110.8956 109.855 108.3671 105.719 106.5533 114.9754 113.0972 108.2347 102.2427 102.6061 115.3205 110.6015 108.3671 109.9517 103.4442 107.2781 116.9671 106.6321 109.7719 112.2889 109.9836 110.3232 107.8445 109.2602 128.8358 121.8968 111.2767 104.0098 106.107 115.2634 105.4975 114.4277 112.4157 125.6724 121.911 119.3788 122.2334 118.3873 117.834 122.3054 119.8579 116.8702 123.5409 119.5883 122.9678 120.4425 116.5751 122.3805 118.8631 118.7557 120.3318 120.6029 119.0651 121.4049 119.2617 119.3322 120.4709 119.3275 120.2016 121.8331 118.4404 119.7266 121.5078 118.8688 119.6234 120.8725 117.804 121.3235 120.243 118.2623 121.4946 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 14 14 14 11 11 11 15 15 15 11 11 32 32 32 34 34 34 35 35 38 38 39 39 3 3 3 12 12 12 13 13 13 3 3 3 11 11 11 13 13 13 3 3 11 11 12 12 10 10 10 29 29 29 30 30 30 10 10 16 16 10 10 15 15 2 2 13 13 5 5 13 13 16 16 20 20 16 16 19 19 15 15 33 33 17 17 18 18 6 6 17 17 7 7 19 19 20 20 24 24 20 20 23 23 21 21 22 22 8 8 22 22 9 9 23 23 24 24 36 1 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 5 5 8 8 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 11 11 11 14 14 14 11 11 11 15 15 10 10 10 14 14 14 16 16 24 24 25 25 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 2 10 28 4 12 31 1 10 28 13 18 11 12 13 1 12 31 13 17 22 26 23 27 1 2 28 1 2 28 1 2 28 14 29 30 14 29 30 14 29 30 15 16 15 16 15 16 1 4 31 1 4 31 1 4 31 2 18 2 18 5 17 5 17 19 33 19 33 19 20 19 20 18 21 18 21 6 22 6 22 17 21 17 21 7 23 7 23 23 24 23 24 22 25 22 25 21 25 21 25 8 26 8 26 9 27 9 27 27 36 27 36 26 37 26 37 25 37 25 77.562 -35.1763 -164.1423 -91.3537 33.3409 154.3844 -138.6398 -22.7923 101.4466 12.4185 -167.9264 66.5845 -50.3494 -179.4024 50.0294 -68.0727 164.6707 -13.9439 165.7904 0.2836 -179.7588 -0.0119 179.9389 -101.0765 141.4997 23.8371 21.8732 -95.5507 146.7868 141.673 24.2491 -93.4134 123.4043 4.3001 -115.6519 -0.8071 -119.9113 120.1367 -111.2777 129.6182 9.6662 -140.0618 40.913 -18.1094 162.8654 92.1454 -86.8798 -18.6808 103.4125 -133.9822 100.2855 -137.6212 -15.0159 -140.8725 -18.7792 103.8262 4.0014 -175.6685 -176.893 3.4371 -5.7028 174.5527 175.3811 -4.3634 -179.9868 0.3048 -0.3624 179.9292 -177.4102 1.9823 2.3266 -178.2808 0.6299 179.193 -178.778 -0.215 1.519 -178.7876 -179.1004 0.593 -1.6281 179.7571 178.0924 -0.5224 179.9323 -0.206 -1.4157 178.446 179.1369 -0.4608 -0.5675 179.8349 -179.8979 0.0449 0.2408 -179.8164 0.1492 -179.7931 179.7466 -0.1957 -0.1135 179.9294 -179.7196 0.3233 -0.0326 -179.9829 179.9104 -0.04 179.8228 -0.1322 -0.2187 179.8263 -179.8026 0.1184 0.1491 -179.9299 -0.0199 -179.9383 179.9335 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 360.18719999999973 AuxInfo=1/0/N:27,26,18,12,19,25,24,15,14,17,23,22,13,21,20,16,11,10,9,8,4,7,6,5,3,2,1/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,22.1,23.1/rA:39OOOOOO1O1OOCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;s3;s1s2s10;s10;s10;s1s4s12;s2s13;s5s13;s16;s15;s17s18;s6s17;s7s19;s20;s21s22;s8s22;s9s23;s24;s25s26;s11;s12;s12;s14;s3;s18;s4;s5;s26;s27;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.384778 0.000000 3.529196 3.274363 0.000000 2.360042 3.725750 4.516444 0.000000 5.014793 4.663505 3.268125 4.315290 0.000000 7.092117 6.285481 5.604005 6.014611 2.551203 0.000000 7.006706 5.114742 7.052856 6.724264 6.012777 5.346773 0.000000 9.471937 8.476416 8.097380 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10.667269 10.783260 8.597711 11.637616 8.352529 7.700382 6.276801 7.129793 5.967569 5.418783 4.659110 3.950961 3.452669 3.460686 2.173239 2.175529 1.093490 11.012301 11.524923 10.148340 12.673976 11.608914 7.176404 10.479888 9.327529 2.534227 0.000000 9.324180 7.901339 6.976120 9.198133 4.226404 1.535023 6.070560 1.053072 5.991912 7.011196 8.204418 7.630333 5.829633 8.985290 6.515148 4.443515 3.693279 6.098539 4.749630 2.254406 4.820678 2.414392 3.838509 1.939033 4.640719 3.260290 4.398948 8.586121 7.941206 7.091985 9.851693 7.863210 6.917166 8.737228 5.171896 3.622636 5.382282 0.000000 9.095229 6.732782 8.750729 8.543988 7.247612 6.085536 1.570587 5.994880 1.045575 7.897683 8.036854 8.608406 6.455613 9.086160 5.713010 6.103260 4.780088 4.324526 3.709265 4.850531 2.262221 3.849164 2.423568 4.642010 1.944311 4.393571 3.261659 8.377913 9.553992 8.102989 10.157629 9.688724 3.971653 7.631937 8.018023 5.378987 3.630273 6.234691 0.000000 0.4278005 0.1079970 0.0912714 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= 282 282 282 282 282 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 17391 NPrTT= 91554 LenC2= 14247 LenP2D= 45161. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 1.20D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 279 279 279 280 280 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1368.03684459064 -1368.17507720577 -0.138232615128 -1368.34556781326 -0.170490607488 -1367.22759132825 1.117976485005 -1368.33994450117 -1.112353172914 -1368.45897584011 -0.119031338946 -1368.46169987122 -0.002724031111 -1368.46216936633 -0.000469495104 -1368.46222648740 -0.000057121076 -1368.46223641368 -0.000009926278 -1368.46223720731 -0.000000793624 -1368.46223762859 -0.000000421287 -1368.46224052843 -0.000002899833 -1368.46223299721 0.000007531212 -1368.46222244287 0.000010554343 -1368.46229506868 -0.000072625804 -1368.46231398617 -0.000018917491 -1368.46231392443 0.000000061734 -1368.46231400315 -0.000000078720 -1368.46231400488 -0.000000001723 -1368.46231400548 -0.000000000609 -1368.46231400559 -0.000000000108 -1368.46231400567 -0.000000000074 -1368.46231400562 0.000000000051 -1368.46231401 24 1.364807665561e+03 -8.271545238416e+03 3.004518950627e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281464 IEndB= 281464 NGot= 939524096 MDV= 939346003 LenX= 939346003 LenY= 939259126 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.44666765e+00 1.64653463e+00 6.26371542e-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 8 8 8 8 8 8 8 8 8 6 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 0.010307219 -0.014010439 0.006687028 0.007164853 -0.012115317 0.001491245 0.004072341 0.003844562 0.034038241 0.007483897 0.000032424 -0.019549624 -0.015590281 0.024041635 -0.004741555 0.002684093 0.088627464 -0.000988551 -0.006544899 -0.088406608 0.000050106 -0.037571080 0.005243273 -0.003872929 -0.037723569 0.003022149 -0.003889815 -0.005222299 -0.006412330 -0.009587437 0.035051867 -0.012262324 0.012410363 0.003514375 0.010610721 0.000150739 -0.001930997 0.001545516 -0.010610625 0.005268494 0.016395238 -0.020075298 -0.018325360 -0.007941709 -0.001769148 0.007438936 -0.009585496 0.005216869 -0.022213613 0.017417468 -0.004614981 -0.006231261 -0.016487085 0.000357160 0.006776663 -0.005007809 0.000593772 -0.008960564 -0.071849652 -0.000294595 -0.003502923 0.072422393 -0.000798240 0.018786518 0.009367534 0.002411073 0.019883287 -0.014340553 0.001978576 0.004394963 0.015911018 0.000268737 -0.001421394 -0.017005043 -0.000018168 -0.019750725 -0.011693037 -0.001929193 -0.016947698 0.014310257 -0.001848320 0.000079683 -0.003602810 0.003801868 0.005441878 0.001300707 0.003220051 -0.003241151 0.003709631 -0.005194948 0.003077151 -0.005765116 -0.005955212 0.007899653 0.015269743 0.006699702 -0.004367726 -0.004753808 -0.000709547 -0.020809281 -0.000134105 0.003857070 0.015121789 0.005675709 0.006311030 -0.001163409 0.005261965 -0.000156457 -0.002221674 -0.004879984 -0.000189722 0.036405220 0.008207244 0.003786322 0.032887020 -0.015963426 0.003464412 0.088627464 0.019246578 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1368.51944836380 -1368.51947652901 -0.000028165203 -1368.51947403606 0.000002492948 -1368.51947680007 -0.000002764008 -1368.51947692562 -0.000000125558 -1368.51947696298 -0.000000037352 -1368.51947697553 -0.000000012554 -1368.51947697645 -0.000000000919 -1368.51947697646 -0.000000000015 -1368.51947697654 -0.000000000075 -1368.51947698 10 1.362545927117e+03 -8.150431301675e+03 2.945666998378e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281464 IEndB= 281464 NGot= 939524096 MDV= 939346003 LenX= 939346003 LenY= 939259126 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (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 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6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13246 0.85922 0.95825 0.89475 1.10732 1.25429 1.03930 0.28512 0.42710 0.22227 1.13247 0.85916 0.95416 0.92848 0.97198 1.16354 1.25107 0.19868 0.36194 0.44288 1.13231 0.85947 0.93883 0.92899 1.08652 1.17249 1.18893 0.32667 0.42335 0.42671 1.13233 0.85945 0.94881 0.89459 1.16759 1.14763 1.13483 0.35971 0.35865 0.39929 1.13232 0.85937 0.95356 0.89730 1.15042 1.06088 1.24069 0.30829 0.29601 0.45917 1.13249 0.85921 0.96340 0.90179 1.31649 1.02862 1.03161 0.44902 0.21929 0.39581 1.13248 0.85925 0.96080 0.90156 1.30192 1.03554 1.04136 0.46106 0.23321 0.40041 1.13232 0.85939 0.94976 0.90013 1.20364 1.02731 1.21772 0.35167 0.25643 0.48111 1.13231 0.85940 0.94998 0.89873 1.21018 1.01883 1.22120 0.36450 0.24098 0.48243 1.17445 0.81371 0.73839 0.54267 0.90979 0.81056 0.79851 0.08718 0.05940 -0.00882 1.17461 0.81377 0.75959 0.59604 0.73936 0.81093 0.91708 0.07631 0.07426 0.21895 1.17427 0.81409 0.72588 0.64486 0.89677 0.89912 0.88205 0.18115 0.15607 0.15519 1.17417 0.81382 0.73864 0.41394 0.89081 0.91209 0.86217 -0.10551 0.01549 0.28666 1.17464 0.81401 0.76854 0.52023 0.95467 0.79257 0.71271 0.18290 0.06997 0.07028 1.17442 0.81371 0.77096 0.35098 0.83712 0.90068 0.80905 -0.06567 -0.04647 0.18831 1.17442 0.81371 0.76811 0.37706 0.95562 0.78826 0.78985 0.05465 0.06718 0.16343 1.17426 0.81377 0.74020 0.51248 0.89600 0.90043 0.83316 -0.04448 -0.24548 0.23035 1.17426 0.81398 0.74270 0.61145 0.89269 0.96749 0.78947 0.17631 0.22337 0.21797 1.17436 0.81372 0.75015 0.50874 0.91337 0.90795 0.77790 -0.08116 -0.36448 0.20656 1.17451 0.81365 0.77817 0.37241 0.93688 0.84365 0.72241 0.15573 0.05938 0.17693 1.17451 0.81361 0.77942 0.38381 0.94563 0.84229 0.71396 0.20342 0.06412 0.17842 1.17420 0.81379 0.73818 0.49035 0.90429 0.90723 0.84067 -0.04559 -0.15488 0.24981 1.17419 0.81378 0.73913 0.48736 0.90360 0.91177 0.84219 -0.03399 -0.17513 0.24577 1.17443 0.81382 0.77171 0.35672 0.95606 0.79979 0.77604 0.02921 0.05841 0.17619 1.17444 0.81382 0.77382 0.34795 0.95727 0.79927 0.77212 0.03152 0.04798 0.17483 1.17439 0.81403 0.75669 0.55432 0.93018 0.92801 0.75222 0.12892 0.05264 0.22550 1.17437 0.81405 0.75488 0.55378 0.93476 0.91934 0.76308 0.13459 0.04478 0.23044 0.51147 0.19351 0.50875 0.23926 0.50596 0.20750 0.51830 0.21776 0.47875 0.14966 0.50320 0.17325 0.47424 0.14540 0.46091 0.14090 0.50911 0.22391 0.50915 0.22312 0.43126 0.17833 0.43328 0.17225 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 O O O O O O O O O C 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 -0.180075 -0.264345 -0.484275 -0.402870 -0.358019 -0.297726 -0.327593 -0.379481 -0.378542 0.074166 -0.180898 -0.529432 -0.002273 -0.060507 0.266923 0.047698 0.189312 -0.609689 0.392882 -0.033716 -0.099182 0.081964 0.091325 0.087601 0.106971 -0.316902 -0.324080 0.295021 0.251988 0.286531 0.263938 0.371596 0.323547 0.380359 0.398192 0.266980 0.267726 0.390409 0.394478 0.00000 1.77232990e+00 8.17092354e-01 4.04329292e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.5048 2.0768 1.0277 5.0658 -135.7950 -171.0548 -157.3628 20.4868 9.7872 -4.8202 18.9426 -16.3173 -2.6253 20.4868 9.7872 -4.8202 -18.6505 -45.1369 17.6493 70.1448 113.1032 48.6231 -3.2890 -9.4162 -1.2846 3.2940 -10441.4274 -2500.5791 -723.3634 607.3848 387.0368 147.0468 -237.1280 228.7157 -249.7460 -2421.7612 -2073.1741 -494.6829 -152.1892 64.4265 48.8178 0 -1368.519477 7.256E-9 4.399E-5 14.0833341,-12.1315136,-1.9518205,15.2314311,7.2765162,-3.5837092 C01 [X(C18H12O9)] 1.7723299 0.8170924 0.4043293 @ -0.000015784 0.000012338 0.000071606 -0.000144368 -0.000126389 -0.000087184 0.000020158 -0.000013423 -0.000057826 -0.000043661 -0.000003682 -0.000076774 0.000013058 -0.000029147 0.000008963 0.000011240 -0.000028339 0.000004618 -0.000002628 0.000064577 0.000019524 0.000080958 0.000043656 0.000009924 0.000128726 -0.000069578 0.000009172 -0.000034730 -0.000015726 0.000035799 0.000162904 0.000140776 0.000015400 -0.000013713 -0.000017352 -0.000067979 -0.000007413 -0.000028866 0.000089621 0.000001150 0.000023664 0.000073216 0.000011884 0.000024436 0.000031640 0.000015401 0.000032207 -0.000067236 -0.000005496 0.000011483 0.000009698 -0.000007706 0.000001571 -0.000014176 0.000010387 0.000002993 -0.000000215 0.000021834 0.000036487 -0.000031300 -0.000007897 -0.000074607 -0.000005204 -0.000008692 0.000008819 0.000005894 -0.000026344 -0.000010847 0.000002473 0.000010122 -0.000030403 -0.000006150 0.000015522 0.000052959 0.000015774 0.000001847 0.000008033 0.000003197 0.000000617 -0.000007162 0.000004254 -0.000004971 -0.000010394 -0.000015582 0.000016223 -0.000007881 0.000008654 0.000006001 0.000028393 -0.000012246 -0.000011831 -0.000025962 -0.000026189 0.000003604 0.000004933 0.000003419 -0.000003158 -0.000001924 0.000015256 0.000045183 -0.000029388 0.000028617 -0.000016546 0.000006706 -0.000010995 0.000003556 0.000007302 0.000001021 0.000000863 0.000003033 0.000007232 -0.000091179 -0.000022031 -0.000008863 -0.000135124 0.000038736 0.000012946 360.18719999999973 AuxInfo=1/0/N:27,26,18,12,19,25,24,15,14,17,23,22,13,21,20,16,11,10,9,8,4,7,6,5,3,2,1/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,22.1,23.1/rA:39OOOOOO1O1OOCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;s3;s1s2s10;s10;s10;s1s4s12;s2s13;s5s13;s16;s15;s17s18;s6s17;s7s19;s20;s21s22;s8s22;s9s23;s24;s25s26;s11;s12;s12;s14;s3;s18;s4;s5;s26;s27;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000108014 EM64L-G09RevD.01 31-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C18H12O9)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 360.18719999999973 0 1 AuxInfo=1/0/N:27,26,18,12,19,25,24,15,14,17,23,22,13,21,20,16,11,10,9,8,4,7,6,5,3,2,1/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,22.1,23.1/rA:39OOOOOO1O1OOCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;s3;s1s2s10;s10;s10;s1s4s12;s2s13;s5s13;s16;s15;s17s18;s6s17;s7s19;s20;s21s22;s8s22;s9s23;s24;s25s26;s11;s12;s12;s14;s3;s18;s4;s5;s26;s27;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5426.inp" -scrdir="/scratch/" chk=000108014-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 000108014 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 16 16 16 16 16 16 16 16 16 12 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 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 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 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000317 0.000077 0.043933 0.014123 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.811502e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2473.6989223551 294 696 294 96 96 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 39 39 39 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 0 360.18719999999973 AuxInfo=1/0/N:27,26,18,12,19,25,24,15,14,17,23,22,13,21,20,16,11,10,9,8,4,7,6,5,3,2,1/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,22.1,23.1/rA:39OOOOOO1O1OOCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;s3;s1s2s10;s10;s10;s1s4s12;s2s13;s5s13;s16;s15;s17s18;s6s17;s7s19;s20;s21s22;s8s22;s9s23;s24;s25s26;s11;s12;s12;s14;s3;s18;s4;s5;s26;s27;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.434592 0.000000 3.346753 3.695239 0.000000 2.426361 3.042718 4.742890 0.000000 5.448966 4.741365 2.802035 5.856061 0.000000 7.813900 6.503265 5.462519 7.794423 2.716059 0.000000 7.532794 5.163296 7.359141 7.068135 6.154066 5.538650 0.000000 10.156090 8.582474 7.936023 9.940005 5.214580 2.499700 6.100467 0.000000 9.959690 7.629292 9.372484 9.393412 7.625491 6.104145 2.522592 5.584839 0.000000 2.420962 2.444922 1.468143 3.418504 3.032221 5.482061 6.429801 7.897006 8.605984 0.000000 1.414437 1.545417 2.561739 3.103399 4.448475 6.708523 6.486882 9.014313 8.869651 1.569017 0.000000 2.416808 3.187834 2.533442 2.525983 3.760946 6.134234 7.160616 8.524078 9.312975 1.567558 2.441751 0.000000 3.542267 2.341954 2.409641 3.989753 2.408212 4.345666 5.035167 6.635135 7.127391 1.505793 2.400103 2.596855 0.000000 1.507886 3.001470 3.602890 1.430936 5.210559 7.500139 7.572750 9.825358 9.899294 2.507027 2.346827 1.558626 3.552677 0.000000 3.494712 1.413281 3.526547 3.741768 3.705651 5.153104 4.180910 7.174724 6.525134 2.374066 2.363618 3.297638 1.404744 3.702945 0.000000 4.894212 3.670797 2.990968 5.146300 1.381989 2.944278 4.891602 5.287515 6.598781 2.628044 3.769971 3.520966 1.407507 4.743744 2.458422 0.000000 5.939682 4.239706 4.386318 5.901477 2.469288 2.436023 3.728688 4.343754 5.200408 3.891525 4.771912 4.714286 2.444008 5.786202 2.835864 1.437934 0.000000 4.808033 2.501199 4.757429 4.699907 4.268347 4.945941 2.784010 6.583398 5.165768 3.710112 3.719990 4.539448 2.450259 4.940222 1.397975 2.888324 2.514773 0.000000 5.859353 3.743933 5.071338 5.669296 3.754990 3.728507 2.423366 5.180438 4.345225 4.267379 4.707405 5.089748 2.782204 5.823795 2.399064 2.468405 1.444299 1.417644 0.000000 7.342625 5.715319 5.436061 7.225989 2.965015 1.302843 4.236852 2.869320 4.970320 5.171043 6.186250 5.904157 3.815983 7.102633 4.310661 2.552113 1.475667 3.847195 2.527002 0.000000 7.217003 4.970726 6.540670 6.846354 5.010796 4.234430 1.304300 4.945274 2.858656 5.748785 6.091805 6.514005 4.269045 7.172198 3.743346 3.841173 2.544597 2.471524 1.487330 2.932558 0.000000 8.435822 6.553249 6.800554 8.155689 4.428627 2.387204 3.691607 2.443302 3.740224 6.419633 7.264456 7.142722 4.975110 8.217231 5.149383 3.868502 2.533131 4.316466 2.901149 1.467963 2.502957 0.000000 8.384511 6.252664 7.262265 7.995720 5.254907 3.696300 2.395378 3.732578 2.442298 6.657649 7.227734 7.398837 5.155122 8.248230 4.931732 4.361785 2.924615 3.798278 2.533539 2.528489 1.452019 1.431307 0.000000 9.769499 7.959578 7.905605 9.464756 5.336314 2.796831 4.862885 1.367665 4.218424 7.660566 8.602334 8.337770 6.267850 9.497675 6.550334 5.049044 3.836563 5.744216 4.329096 2.498638 3.801614 1.427954 2.467820 0.000000 9.675969 7.457926 8.680413 9.185236 6.661958 4.868222 2.819529 4.217431 1.368198 8.050668 8.535405 8.767497 6.547591 9.546745 6.204092 5.792316 4.355294 4.959392 3.841410 3.834029 2.488017 2.481072 1.430686 2.850536 0.000000 10.890473 8.927700 9.222240 10.481214 6.726345 4.230283 5.069582 2.407149 3.684463 8.892749 9.719214 9.568748 7.449303 10.638483 7.545682 6.322332 5.008115 6.558796 5.193733 3.813046 4.291967 2.474991 2.840121 1.433869 2.449332 0.000000 10.852709 8.716563 9.560075 10.362015 7.284940 5.069018 4.249191 3.687928 2.409922 9.062991 9.693532 9.757999 7.569510 10.663102 7.404641 6.630197 5.215325 6.241343 5.006556 4.325437 3.796468 2.857739 2.473047 2.460066 1.430386 1.394331 0.000000 2.066614 2.146295 2.751065 4.117899 4.869383 7.112489 6.849134 9.388672 9.210603 2.288091 1.099507 3.402807 3.005534 3.312879 2.936832 4.258990 5.228590 4.175033 5.152689 6.604982 6.488373 7.661033 7.614661 8.982036 8.897502 10.084528 10.050957 0.000000 3.009199 4.193106 2.537825 3.350003 3.947052 6.456013 8.139589 8.894670 10.209114 2.201909 3.192386 1.104465 3.379386 2.196763 4.287382 4.080929 5.388038 5.537854 5.964487 6.437239 7.404579 7.766493 8.178063 8.867157 9.571922 10.164279 10.475381 3.980411 0.000000 3.296370 3.521772 3.257337 2.592582 3.618603 5.662914 6.731475 7.943953 8.759061 2.231031 3.213760 1.100671 2.658670 2.198284 3.325213 3.311274 4.319235 4.334210 4.711675 5.412385 6.049149 6.586171 6.853212 7.742104 8.187849 8.941147 9.136514 4.238925 1.782234 0.000000 2.096948 4.039853 4.211745 2.022873 5.992365 8.366322 8.651995 10.721989 10.965941 3.376037 3.233494 2.247100 4.562416 1.097735 4.795994 5.689211 6.794615 6.036901 6.899893 8.062613 8.249182 9.217326 9.298785 10.463069 10.601224 11.630184 11.694304 4.055578 2.405125 2.879711 0.000000 3.238060 4.203739 0.990652 4.849582 3.659310 6.358588 8.268191 8.844682 10.333299 2.043115 2.829015 2.677441 3.287144 3.536775 4.296803 3.949878 5.358342 5.601942 6.013335 6.396242 7.491028 7.775343 8.240809 8.863086 9.659499 10.192691 10.543744 2.940338 2.371410 3.580787 3.905693 0.000000 5.242115 2.835431 5.682913 5.016492 5.359494 5.881744 2.412739 7.290356 4.932330 4.569701 4.272713 5.323912 3.456732 5.463267 2.198463 3.979587 3.491700 1.091857 2.174954 4.701484 2.649666 4.909793 4.096600 6.311427 5.022239 6.934732 6.402245 4.656888 6.374345 5.134214 6.541614 6.472951 0.000000 2.554225 2.311079 4.710746 0.994573 5.609870 7.364524 6.141310 9.423112 8.510653 3.276226 2.829028 2.793046 3.522033 2.000871 2.986898 4.704114 5.293441 3.819859 4.881110 6.663434 5.998954 7.493532 7.216139 8.844300 8.368723 9.798466 9.595185 3.822485 3.797987 2.774697 2.855653 4.990292 4.050942 0.000000 4.896488 4.590658 1.932218 5.609588 1.004830 3.685318 6.824106 6.174523 8.464132 2.523093 3.980011 3.300992 2.418932 4.750393 3.808971 1.948005 3.273649 4.649172 4.404540 3.936021 5.761377 5.389332 6.141772 6.319639 7.561081 7.705879 8.237759 4.333178 3.315415 3.427602 5.441710 2.715072 5.722090 5.475292 0.000000 11.881823 9.972826 10.068337 11.470928 7.481695 4.854528 6.145654 2.606040 4.580418 9.819589 10.711293 10.472148 8.406293 11.598283 8.580408 7.215960 5.963622 7.631567 6.252902 4.668590 5.385473 3.450676 3.933507 2.171526 3.451079 1.093806 2.174007 11.069548 11.008649 9.828627 12.567998 11.025975 8.026802 10.817960 8.462612 0.000000 11.817163 9.625750 10.624115 11.270701 8.377271 6.142553 4.884905 4.580194 2.619306 10.096931 10.667269 10.783260 8.597711 11.637616 8.352529 7.700382 6.276801 7.129794 5.967570 5.418784 4.659111 3.950961 3.452669 3.460687 2.173240 2.175529 1.093490 11.012300 11.524922 10.148340 12.673976 11.608914 7.176404 10.479888 9.327529 2.534227 0.000000 9.324180 7.901339 6.976120 9.198133 4.226404 1.535023 6.070560 1.053073 5.991912 7.011196 8.204418 7.630332 5.829633 8.985290 6.515148 4.443514 3.693278 6.098539 4.749630 2.254406 4.820679 2.414393 3.838510 1.939033 4.640719 3.260290 4.398949 8.586121 7.941205 7.091985 9.851693 7.863210 6.917166 8.737228 5.171896 3.622636 5.382282 0.000000 9.095229 6.732782 8.750729 8.543988 7.247612 6.085535 1.570586 5.994880 1.045575 7.897683 8.036854 8.608405 6.455613 9.086160 5.713009 6.103260 4.780087 4.324526 3.709265 4.850531 2.262221 3.849163 2.423567 4.642010 1.944310 4.393571 3.261659 8.377913 9.553991 8.102989 10.157629 9.688724 3.971653 7.631937 8.018023 5.378987 3.630273 6.234692 0.000000 C18H12O9 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 0 360.18719999999973 AuxInfo=1/0/N:27,26,18,12,19,25,24,15,14,17,23,22,13,21,20,16,11,10,9,8,4,7,6,5,3,2,1/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,22.1,23.1/rA:39OOOOOO1O1OOCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;s3;s1s2s10;s10;s10;s1s4s12;s2s13;s5s13;s16;s15;s17s18;s6s17;s7s19;s20;s21s22;s8s22;s9s23;s24;s25s26;s11;s12;s12;s14;s3;s18;s4;s5;s26;s27;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4278005 0.1079970 0.0912714 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= 17391 NPrTT= 91554 LenC2= 14247 LenP2D= 45161. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 1.20D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 279 279 280 280 280 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1368.12404731892 -1368.24081789173 -0.116770572816 -1368.35950096503 -0.118683073303 -1365.84856010553 2.510940859507 -1368.02859473003 -2.180034624506 -1368.24709326649 -0.218498536455 -1368.49317229832 -0.246079031831 -1368.51471536982 -0.021543071502 -1368.51769855963 -0.002983189810 -1368.51898335153 -0.001284791897 -1368.51923600189 -0.000252650367 -1368.51926785522 -0.000031853322 -1368.51926816668 -0.000000311463 -1368.51947870191 -0.000210535233 -1368.51948982555 -0.000011123637 -1368.51948709127 0.000002734275 -1368.51948994057 -0.000002849299 -1368.51949007667 -0.000000136095 -1368.51949008103 -0.000000004363 -1368.51949008173 -0.000000000697 -1368.51949008176 -0.000000000035 -1368.51949008182 -0.000000000059 -1368.51949008176 0.000000000065 -1368.51949008 23 1.362545908626e+03 -8.150431434936e+03 2.945667113873e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281944 IEndB= 281944 NGot= 939524096 MDV= 939345523 LenX= 939345523 LenY= 939258646 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523408 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 120 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.90D-14 1.00D-09 XBig12= 2.65D+03 4.49D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.90D-14 1.00D-09 XBig12= 6.63D+02 2.82D+00. 117 vectors produced by pass 2 Test12= 1.90D-14 1.00D-09 XBig12= 1.90D+00 1.65D-01. 117 vectors produced by pass 3 Test12= 1.90D-14 1.00D-09 XBig12= 2.16D-03 4.36D-03. 111 vectors produced by pass 4 Test12= 1.90D-14 1.00D-09 XBig12= 5.67D-07 5.39D-05. 27 vectors produced by pass 5 Test12= 1.90D-14 1.00D-09 XBig12= 1.00D-10 6.50D-07. 3 vectors produced by pass 6 Test12= 1.90D-14 1.00D-09 XBig12= 1.69D-14 8.19D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 609 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 261.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 427.979 -1.179 243.936 15.458 7.178 113.546 948.200 35.827 674.222 66.469 36.228 190.289 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6471.500S 2017-07-31T23:26:04.000+02:00 -18.83425 -18.83198 -18.82525 -18.81115 -18.79634 -18.79348 -18.78873 -18.78063 -18.77086 -10.04587 -10.03885 -10.03007 -10.01277 -10.01116 -10.00779 -10.00417 -9.99836 -9.99428 -9.95945 -9.95322 -9.95164 -9.95120 -9.94329 -9.94103 -9.93877 -9.93778 -9.93718 -1.04232 -1.00584 -0.99448 -0.99411 -0.99204 -0.98705 -0.95793 -0.95573 -0.94932 -0.82490 -0.80585 -0.77835 -0.74625 -0.72619 -0.71335 -0.70358 -0.69375 -0.64093 -0.63372 -0.61017 -0.59946 -0.59043 -0.57336 -0.56028 -0.55367 -0.53192 -0.51456 -0.49714 -0.49351 -0.49050 -0.48257 -0.47580 -0.46866 -0.46003 -0.45812 -0.43860 -0.42489 -0.42167 -0.41588 -0.40726 -0.40083 -0.39670 -0.39280 -0.38910 -0.38731 -0.37918 -0.37553 -0.36989 -0.36701 -0.36104 -0.35674 -0.34675 -0.34199 -0.33900 -0.33014 -0.31907 -0.31789 -0.31041 -0.30339 -0.29322 -0.27925 -0.27819 -0.26019 -0.25995 -0.24129 -0.24046 -0.23147 -0.22154 -0.20274 -0.14899 -0.09688 -0.07277 -0.04848 -0.02802 -0.00964 -0.00029 0.00757 0.02525 0.03909 0.04343 0.05458 0.06241 0.07589 0.08149 0.08531 0.08716 0.09889 0.10442 0.11118 0.12053 0.12725 0.13466 0.13898 0.14198 0.14568 0.15323 0.15622 0.16457 0.17056 0.17589 0.18290 0.19164 0.19554 0.19921 0.20805 0.21575 0.22014 0.22274 0.23156 0.24056 0.24501 0.25387 0.25651 0.26161 0.26607 0.27213 0.27580 0.28176 0.28641 0.28966 0.29692 0.30089 0.30353 0.30909 0.31583 0.32376 0.32873 0.33503 0.33998 0.34282 0.34882 0.35138 0.35679 0.36152 0.36255 0.37005 0.37245 0.37795 0.38591 0.38863 0.39203 0.39610 0.40738 0.41051 0.42027 0.42402 0.43178 0.44632 0.45258 0.46081 0.46514 0.47484 0.48348 0.49186 0.49572 0.50671 0.50792 0.51489 0.51882 0.53666 0.54054 0.54589 0.56907 0.57650 0.58182 0.58885 0.60253 0.61039 0.62201 0.63498 0.63823 0.64754 0.67201 0.67724 0.70446 0.70920 0.72880 0.73573 0.75062 0.76498 0.76882 0.77953 0.78879 0.79424 0.80430 0.81307 0.82063 0.82199 0.82796 0.85524 0.86734 0.87293 0.89063 0.90067 0.90967 0.91519 0.91927 0.94232 0.95112 0.95590 0.97027 0.98210 0.99339 0.99486 1.01321 1.02136 1.02941 1.03344 1.04666 1.05919 1.05985 1.07299 1.07807 1.09449 1.11348 1.13288 1.14401 1.15090 1.16391 1.17043 1.17238 1.19606 1.22302 1.23069 1.24097 1.25615 1.27065 1.32002 1.38849 1.41505 1.44500 1.58848 1.62515 1.69777 1.70564 1.72174 1.73953 1.77231 1.81230 1.83286 22.21286 22.41338 22.42203 22.48454 22.50849 22.54050 22.55370 22.55691 22.58378 22.60717 22.61781 22.64766 22.68920 22.70843 22.71549 22.73124 22.77640 22.78474 41.44889 41.48340 41.49986 41.51114 41.51816 41.53346 41.55013 41.55619 41.55836 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 O O O O O O O O O C 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 -0.180088 -0.264335 -0.484266 -0.402898 -0.358020 -0.297718 -0.327663 -0.379456 -0.378582 0.073998 -0.180939 -0.529238 -0.001920 -0.060496 0.266687 0.047738 0.189411 -0.609646 0.392566 -0.033458 -0.098810 0.081870 0.090891 0.087497 0.107157 -0.316862 -0.324074 0.295019 0.251954 0.286473 0.263927 0.371618 0.323543 0.380343 0.398200 0.266985 0.267736 0.390399 0.394455 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O O O O O O C C C C C C C C C C C C C C C C C C -0.180088 -0.264335 -0.112648 -0.022556 0.040180 -0.297718 -0.327663 0.010943 0.015873 0.073998 0.114080 0.009190 -0.001920 0.203432 0.266687 0.047738 0.189411 -0.286103 0.392566 -0.033458 -0.098810 0.081870 0.090891 0.087497 0.107157 -0.049877 -0.056338 0.00000 -1.75357296e+00 9.21689467e-01 -2.17664873e-01 4.27979110e+02 -1.17880673e+00 2.43935781e+02 1.54579856e+01 7.17787058e+00 1.13545696e+02 -7.7834 -0.0003 -0.0001 0.0004 2.6835 4.7163 30.2255 38.1274 54.8088 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.1065 38.1074 54.8070 85.8442 99.2848 122.8807 136.3609 157.5144 166.9219 187.6666 208.2590 217.2066 236.9745 278.3931 294.5110 301.4230 331.2944 360.2961 367.4355 372.1057 379.9470 396.2126 401.6448 415.6123 422.8967 436.9003 453.4966 454.2829 471.6012 478.3141 497.7037 511.3345 551.8117 557.9047 575.8056 581.0682 610.5992 618.9596 643.7957 659.5966 691.7288 701.8651 708.1893 714.1863 733.8284 760.3980 774.1802 779.4867 800.7668 824.1692 830.2456 836.0913 844.8069 865.4692 915.5158 917.2641 951.9041 966.0515 972.1928 976.7125 1000.5380 1012.5541 1026.1722 1041.6465 1060.7199 1072.8009 1077.5586 1089.4567 1143.4247 1155.8798 1177.5727 1208.2407 1220.4005 1244.5305 1247.9641 1262.3851 1269.1744 1283.8609 1288.8432 1291.2101 1314.7260 1327.0113 1331.7747 1342.0061 1388.5766 1391.1043 1400.4088 1417.3703 1444.2098 1447.4694 1450.9486 1466.7006 1480.7069 1517.9090 1561.0968 1590.7612 1597.9729 1620.0100 1625.7767 2532.3340 2629.4727 3028.3690 3107.1856 3111.3498 3130.0500 3164.4978 3185.0700 3187.2439 3317.7497 3515.1888 3565.5550 7.6498 6.9205 6.9545 7.3260 5.8544 7.7855 10.8787 7.9566 5.5004 6.6574 7.0651 7.3663 7.8284 5.3606 6.6670 5.7640 5.8919 5.6863 2.6308 3.0197 2.2200 1.9980 3.5439 3.1603 10.1389 6.3762 6.5518 9.1868 5.3945 6.1646 4.3349 5.0161 6.5987 4.6497 5.3292 5.6557 6.6895 7.0821 7.9198 6.0581 1.5512 5.4796 6.6095 2.9467 5.8285 9.1831 6.1456 7.9992 5.4268 5.3785 4.4785 1.6059 3.2568 5.0305 2.2613 2.1803 6.8067 1.1217 1.2518 2.7912 1.0645 4.8375 3.5077 4.2723 2.7078 3.5539 2.8053 5.8902 1.2046 1.5034 1.9203 1.5643 1.7756 2.0246 1.4625 1.7669 1.3992 1.7751 2.5985 5.0605 2.1675 2.2127 2.5921 2.8850 6.0832 1.2200 4.0922 8.5795 7.5144 2.3912 1.1178 5.6125 3.0633 8.9466 2.3389 5.3466 3.3772 7.1897 8.1823 1.0739 1.0731 1.0645 1.0998 1.0911 1.0917 1.0883 1.0981 1.0933 1.0663 1.0655 1.0663 0.0041 0.0059 0.0123 0.0318 0.0340 0.0693 0.1192 0.1163 0.0903 0.1381 0.1805 0.2048 0.2590 0.2448 0.3407 0.3085 0.3810 0.4349 0.2093 0.2464 0.1888 0.1848 0.3368 0.3216 1.0683 0.7171 0.7939 1.1170 0.7069 0.8310 0.6327 0.7727 1.1838 0.8527 1.0410 1.1251 1.4694 1.5986 1.9340 1.5529 0.4373 1.5904 1.9531 0.8855 1.8493 3.1284 2.1702 2.8636 2.0503 2.1525 1.8188 0.6614 1.3695 2.2200 1.1167 1.0808 3.6339 0.6168 0.6971 1.5688 0.6279 2.9222 2.1763 2.7312 1.7950 2.4099 1.9192 4.1191 0.9279 1.1835 1.5689 1.3455 1.5581 1.8475 1.3420 1.6590 1.3279 1.7239 2.5432 4.9709 2.2074 2.2957 2.7087 3.0613 6.9107 1.3911 4.7284 10.1549 9.2343 2.9518 1.3865 7.1136 3.9571 12.1451 3.3583 7.9715 5.0810 11.1172 12.7423 4.0576 4.3716 5.7522 6.2561 6.2234 6.3016 6.4213 6.5632 6.5435 6.9154 7.7570 7.9869 0.0798 1.6017 2.3228 0.1507 0.6133 0.4552 0.6697 3.1454 7.1058 0.0111 1.3324 1.2636 0.7099 1.8484 9.2173 7.1868 1.9044 0.0582 11.0951 3.4519 10.6945 94.7693 18.9678 59.9572 8.7436 1.2864 3.9720 24.0596 24.3195 9.4480 24.2849 12.7727 21.9657 13.5071 16.4093 8.1474 17.5575 6.5264 18.7157 13.4821 42.5244 61.6137 64.5850 84.0058 6.7822 22.6404 9.8131 204.7769 13.9266 5.3983 44.5278 63.6739 26.0559 30.0410 28.3108 12.4195 16.9948 77.4730 45.9403 32.8086 120.3407 256.0698 48.2358 39.3333 161.9705 72.7774 52.0443 54.5064 52.7335 7.9739 54.1344 24.1256 49.3025 304.2938 76.0887 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