Gaussian 09 GINC-KIMIK2030 CBGUSER 000231329 EM64L-G09RevD.01 3-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 242.17199999999985 0 1 AuxInfo=1/0/N:18,19,11,12,9,10,17,14,7,8,15,16,13,6,4,3,5,2,1/E:(1,2)/CRV:7.3,8.3,11.3,12.3,13.3,14.2,15.2,16.2/rA:38ONN2N2NN2CCCCCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s1s7;s7;s8;s9;s10s11;s2s4;s2s3;s3s13;s5s6s15;s4s6;s5;s5;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s1;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25026.inp" -scrdir="/scratch/" chk=000231329.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 000231329 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 15 17 18 18 18 19 19 19 8 31 7 13 14 14 15 13 17 16 18 19 16 17 8 9 20 10 21 11 22 23 12 24 25 12 26 27 28 29 15 30 16 32 33 34 35 36 37 38 1.4248 0.9842 1.4775 1.3985 1.4308 1.3389 1.4047 1.3763 1.3608 1.3655 1.479 1.479 1.3917 1.3652 1.5579 1.5391 1.129 1.5378 1.1137 1.5345 1.1068 1.1078 1.5312 1.1065 1.1078 1.5351 1.107 1.1079 1.1071 1.1076 1.44 1.0793 1.4361 1.1035 1.1081 1.108 1.0993 1.1099 1.1026 1.103 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 7 7 13 14 13 16 16 18 16 2 2 2 8 8 9 1 1 1 7 7 10 7 7 7 11 11 22 8 8 8 12 12 24 9 9 9 12 12 26 10 10 10 11 11 28 2 2 4 2 2 3 3 3 13 5 5 6 4 4 6 5 5 5 33 33 34 5 5 5 36 36 37 1 2 2 2 3 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 31 13 14 14 15 17 18 19 19 17 8 9 20 9 20 20 7 10 21 10 21 21 11 22 23 22 23 23 12 24 25 24 25 25 12 26 27 26 27 27 11 28 29 28 29 29 4 15 15 3 30 30 13 16 16 6 15 15 6 32 32 33 34 35 34 35 35 36 37 38 37 38 38 112.2122 124.5628 129.1884 106.0515 106.2315 112.8154 121.0024 122.192 116.7121 119.558 110.6218 111.2849 106.8352 110.1364 108.6578 109.2052 111.6956 109.3949 102.4507 109.6415 111.7469 111.7404 109.9059 110.8181 110.0176 109.7949 110.1915 106.05 110.9631 110.1426 108.9613 110.6866 110.7503 105.1727 111.5123 109.6165 109.9546 109.9294 109.8773 105.7915 111.5317 109.7473 109.8742 109.8295 109.9208 105.7762 128.6815 106.1406 125.1763 112.0602 122.0017 125.935 109.4875 133.5469 116.9644 118.2809 123.9876 117.7278 127.7572 116.6937 115.5489 110.598 110.968 111.2219 106.7147 108.6028 108.5903 111.4465 110.2817 110.6312 107.5452 107.4556 109.3788 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 31 31 31 13 13 13 14 14 14 7 7 14 14 7 7 13 13 15 15 14 14 17 17 13 13 18 18 19 19 16 16 16 19 19 19 16 16 16 18 18 18 17 17 16 16 2 2 2 9 9 9 20 20 20 2 2 2 8 8 8 20 20 20 1 1 1 7 7 7 21 21 21 7 7 7 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 9 9 9 26 26 26 27 27 27 2 2 4 4 3 3 13 13 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 8 8 8 7 7 7 7 7 7 13 13 13 13 14 14 14 14 14 14 15 15 13 13 17 17 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 16 16 17 17 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 7 10 21 8 9 20 8 9 20 4 15 4 15 3 30 3 30 2 30 13 16 2 15 6 32 6 15 6 15 33 34 35 33 34 35 36 37 38 36 37 38 5 15 4 32 1 10 21 1 10 21 1 10 21 11 22 23 11 22 23 11 22 23 12 24 25 12 24 25 12 24 25 12 26 27 12 26 27 12 26 27 11 28 29 11 28 29 11 28 29 10 28 29 10 28 29 10 28 29 3 16 3 16 5 6 5 6 39.7408 -81.8328 159.4899 -90.7088 146.5154 27.3898 83.4551 -39.3208 -158.4463 -3.5446 176.8971 -178.8405 1.6012 -176.7198 3.883 -1.7185 178.8843 1.0483 -179.5831 0.0105 179.5825 -179.1266 0.3544 -0.1732 -179.991 178.1517 -2.5653 1.7845 -178.9325 60.4127 -57.8208 -178.8218 -123.0287 118.7378 -2.2633 -6.768 -126.139 112.7217 176.7177 57.3467 -63.7926 179.4916 0.1632 -0.0799 179.7396 56.0357 177.4667 -58.0763 179.4775 -59.0915 65.3655 -60.9442 60.4868 -175.0562 -178.3145 60.1509 -56.8065 58.631 -62.9036 -179.861 -60.6142 177.8512 60.8938 179.9977 57.0778 -57.8069 57.193 -65.7269 179.3883 -67.2678 169.8123 54.9275 -56.6278 -178.5954 65.5072 65.5166 -56.451 -172.3484 -178.0317 60.0006 -55.8968 -55.4934 -177.4376 66.6542 67.1118 -54.8324 -170.7406 -176.6415 61.4143 -54.4939 55.1866 177.0833 -66.9342 176.9733 -61.13 54.8525 -66.993 54.9037 170.8862 -1.0518 179.2962 179.37 -0.2819 1.1677 -179.5455 -179.285 0.0017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 228 228 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 59109 LenC2= 10268 LenP2D= 33195. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.34D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00138 0.00154 0.00459 0.00520 0.00593 0.00607 0.00781 0.00887 0.01490 0.01608 0.01688 0.01727 0.01864 0.01949 0.02017 0.02120 0.02515 0.03311 0.03560 0.03765 0.03971 0.04242 0.04412 0.04766 0.04781 0.04812 0.04945 0.05203 0.05450 0.05635 0.05887 0.06572 0.07230 0.07329 0.07395 0.07480 0.07504 0.07826 0.07926 0.08315 0.08356 0.08788 0.08995 0.10911 0.11968 0.14236 0.15245 0.15747 0.15755 0.15984 0.16010 0.16015 0.16064 0.16157 0.16369 0.17450 0.19268 0.20747 0.22792 0.24138 0.24479 0.24806 0.24909 0.25109 0.25401 0.26711 0.27569 0.27848 0.28455 0.28737 0.29965 0.30874 0.31596 0.32235 0.32572 0.32719 0.32728 0.32829 0.32837 0.32884 0.32900 0.32912 0.32927 0.32964 0.33207 0.33324 0.33352 0.33430 0.33580 0.33839 0.34350 0.34767 0.34898 0.36206 0.37967 0.38880 0.40960 0.43580 0.45213 0.47914 0.48693 0.49750 0.50722 0.52289 0.52919 0.54513 0.57996 1.29244 RFO step: Lambda=-8.24295625D-08. 1 2 0.00099585 0.00000073 0.00000063 0.00000033 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 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 2.74363 1.94462 2.85550 2.64877 2.65901 2.53722 2.66483 2.58490 2.57702 2.59458 2.78539 2.78560 2.61909 2.56179 2.96697 2.93146 2.09788 2.92141 2.11056 2.91501 2.09696 2.09256 2.91010 2.09362 2.08771 2.91422 2.09112 2.09561 2.09057 2.09692 2.69403 2.04885 2.72328 2.06657 2.07815 2.09317 2.09285 2.07600 2.09196 2.09207 1.92765 2.23775 2.20697 1.83537 1.82562 1.97039 2.15434 2.11107 2.01777 2.09369 1.96298 1.89427 1.86855 1.96870 1.85321 1.91290 1.96514 1.81873 1.95277 1.94604 1.86709 1.91510 1.96508 1.90465 1.91382 1.88951 1.91352 1.87494 1.99875 1.86488 1.86914 1.91484 1.95087 1.85817 1.92470 1.90292 1.92010 1.93911 1.90894 1.86727 1.91116 1.91700 1.92990 1.92914 1.91144 1.86490 2.23203 1.86166 2.18935 1.98665 2.14121 2.15532 1.91546 2.32581 2.04189 2.05121 2.18408 2.04790 2.22306 2.03039 2.02973 1.92974 1.91613 1.91535 1.90652 1.90919 1.88634 1.90053 1.91942 1.91989 1.91549 1.91518 1.89336 -0.89648 -3.00809 1.20716 -0.88419 -3.07485 1.14486 2.35464 0.16399 -1.89949 0.09961 -3.05949 -3.12298 0.00110 3.06393 -0.08104 0.00145 3.13967 -0.00334 -3.14153 0.00394 3.13783 3.13578 0.01478 -0.00476 3.14114 3.14071 0.00148 0.00176 -3.13747 0.00579 -2.09895 2.11335 -3.13831 1.04013 -1.03075 -0.00581 -2.10529 2.09357 3.13823 1.03874 -1.04558 -3.13254 0.00687 -0.00588 3.13141 1.29657 -2.94949 -0.85560 -2.83707 -0.79995 1.29394 -0.74166 1.29546 -2.89383 3.07717 0.97870 -1.07060 0.88987 -1.20860 3.02528 -1.17087 3.01385 0.96455 2.99155 0.86744 -1.11812 0.86724 -1.25687 3.04076 -1.19810 2.96098 0.97542 -1.00559 -3.13905 1.10150 1.10158 -1.03188 -3.07452 -3.14117 1.00855 -1.03409 -0.98544 -3.10695 1.12230 1.11111 -1.01040 -3.06434 -3.11500 1.04668 -1.00726 1.02785 -3.14116 -1.09106 3.13985 -1.02916 1.02094 -1.08591 1.02827 3.07837 -0.00317 -3.13847 3.12146 -0.01384 0.00782 -3.13141 3.14128 0.00204 -0.00005 0.00004 0.00002 0.00005 0.00000 0.00002 0.00000 0.00001 -0.00002 -0.00003 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00003 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00003 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00003 0.00002 -0.00004 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 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-0.00018 -0.00017 -0.00021 -0.00012 -0.00002 -0.00010 0.00002 0.00010 0.00002 0.00014 0.00004 -0.00004 0.00008 0.00048 0.00041 0.00051 0.00036 0.00028 0.00038 0.00034 0.00026 0.00036 0.00014 0.00013 0.00017 0.00014 0.00013 0.00017 0.00008 0.00006 0.00011 -0.00003 -0.00002 0.00001 0.00006 0.00007 0.00010 -0.00004 -0.00003 0.00000 -0.00027 -0.00031 -0.00028 -0.00024 -0.00028 -0.00025 -0.00029 -0.00033 -0.00030 0.00005 0.00009 -0.00018 -0.00014 0.00010 0.00025 0.00006 0.00020 -0.00006 0.00003 0.00002 0.00004 -0.00003 0.00007 0.00001 0.00002 0.00000 -0.00008 0.00004 0.00001 -0.00001 0.00000 -0.00013 0.00009 -0.00002 0.00002 -0.00002 -0.00004 -0.00001 0.00001 -0.00007 -0.00002 0.00002 0.00001 0.00002 -0.00003 0.00002 -0.00003 -0.00003 -0.00002 0.00008 0.00003 -0.00001 -0.00009 0.00006 0.00003 -0.00003 -0.00001 0.00017 -0.00028 0.00026 0.00000 0.00003 -0.00003 0.00012 0.00000 -0.00012 0.00006 0.00008 -0.00002 -0.00009 -0.00041 0.00025 0.00021 0.00029 -0.00005 -0.00019 -0.00020 -0.00003 0.00019 0.00026 -0.00021 0.00005 0.00008 -0.00010 -0.00009 0.00008 0.00007 -0.00010 0.00003 0.00000 -0.00010 0.00003 -0.00002 0.00004 -0.00002 -0.00001 -0.00003 -0.00008 0.00002 0.00005 -0.00002 0.00008 -0.00004 -0.00008 0.00004 0.00003 -0.00003 0.00016 -0.00013 -0.00004 0.00003 0.00001 -0.00002 0.00009 -0.00006 0.00000 -0.00004 0.00004 0.00013 -0.00014 0.00017 0.00037 -0.00050 -0.00004 0.00009 -0.00005 0.00006 0.00001 -0.00020 0.00008 0.00264 0.00276 0.00267 -0.00171 -0.00122 -0.00142 -0.00146 -0.00097 -0.00116 0.00039 -0.00022 0.00020 -0.00041 0.00016 -0.00034 0.00038 -0.00012 -0.00017 0.00033 -0.00010 -0.00021 -0.00079 -0.00007 0.00019 -0.00006 -0.00055 -0.00111 -0.00017 -0.00073 -0.00018 -0.00064 -0.00061 -0.00053 -0.00099 -0.00097 -0.00018 -0.00023 -0.00034 0.00017 0.00012 0.00001 -0.00074 -0.00023 -0.00004 0.00021 -0.00046 -0.00047 -0.00038 -0.00073 -0.00075 -0.00065 -0.00054 -0.00056 -0.00046 0.00022 0.00010 0.00030 0.00042 0.00030 0.00050 0.00022 0.00010 0.00030 0.00104 0.00089 0.00102 0.00084 0.00069 0.00081 0.00088 0.00073 0.00086 0.00016 0.00018 0.00020 0.00011 0.00013 0.00015 0.00000 0.00002 0.00004 -0.00011 -0.00005 -0.00004 0.00007 0.00013 0.00014 -0.00004 0.00003 0.00004 -0.00055 -0.00059 -0.00060 -0.00056 -0.00061 -0.00062 -0.00061 -0.00066 -0.00067 0.00033 0.00042 -0.00026 -0.00017 0.00099 0.00043 0.00088 0.00032 2.74357 1.94464 2.85552 2.64882 2.65898 2.53729 2.66484 2.58492 2.57702 2.59450 2.78543 2.78561 2.61907 2.56179 2.96684 2.93155 2.09786 2.92144 2.11055 2.91497 2.09696 2.09258 2.91003 2.09360 2.08773 2.91423 2.09114 2.09558 2.09059 2.09689 2.69400 2.04883 2.72337 2.06659 2.07814 2.09309 2.09291 2.07602 2.09193 2.09206 1.92782 2.23747 2.20723 1.83537 1.82566 1.97035 2.15446 2.11107 2.01765 2.09374 1.96306 1.89425 1.86847 1.96829 1.85347 1.91312 1.96543 1.81868 1.95258 1.94584 1.86706 1.91528 1.96534 1.90443 1.91387 1.88959 1.91341 1.87485 1.99884 1.86495 1.86904 1.91487 1.95087 1.85807 1.92473 1.90291 1.92015 1.93909 1.90893 1.86724 1.91108 1.91701 1.92994 1.92913 1.91151 1.86486 2.23195 1.86170 2.18938 1.98662 2.14136 2.15520 1.91543 2.32584 2.04190 2.05119 2.18416 2.04783 2.22306 2.03034 2.02977 1.92987 1.91599 1.91552 1.90690 1.90869 1.88630 1.90062 1.91937 1.91995 1.91551 1.91497 1.89345 -0.89384 -3.00532 1.20983 -0.88590 -3.07607 1.14344 2.35319 0.16302 -1.90065 0.10001 -3.05971 -3.12278 0.00069 3.06409 -0.08138 0.00183 3.13955 -0.00352 -3.14120 0.00384 3.13762 3.13499 0.01471 -0.00457 3.14107 3.14016 0.00037 0.00159 -3.13821 0.00562 -2.09958 2.11275 -3.13885 1.03914 -1.03172 -0.00599 -2.10552 2.09323 3.13839 1.03887 -1.04556 -3.13329 0.00665 -0.00592 3.13163 1.29612 -2.94996 -0.85598 -2.83780 -0.80070 1.29329 -0.74220 1.29490 -2.89430 3.07739 0.97880 -1.07030 0.89029 -1.20830 3.02578 -1.17064 3.01395 0.96485 2.99259 0.86833 -1.11711 0.86808 -1.25618 3.04157 -1.19722 2.96171 0.97627 -1.00542 -3.13887 1.10170 1.10170 -1.03175 -3.07437 -3.14117 1.00857 -1.03405 -0.98555 -3.10699 1.12226 1.11117 -1.01027 -3.06420 -3.11503 1.04671 -1.00722 1.02731 3.14144 -1.09166 3.13929 -1.02977 1.02032 -1.08652 1.02761 3.07770 -0.00284 -3.13805 3.12120 -0.01401 0.00881 -3.13098 -3.14103 0.00236 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000012 0.005384 0.000996 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.014927e-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 1 1 2 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 15 17 18 18 18 19 19 19 8 31 7 13 14 14 15 13 17 16 18 19 16 17 8 9 20 10 21 11 22 23 12 24 25 12 26 27 28 29 15 30 16 32 33 34 35 36 37 38 1.4519 1.029 1.5111 1.4017 1.4071 1.3426 1.4102 1.3679 1.3637 1.373 1.474 1.4741 1.386 1.3556 1.5701 1.5513 1.1102 1.5459 1.1169 1.5426 1.1097 1.1073 1.54 1.1079 1.1048 1.5421 1.1066 1.1089 1.1063 1.1096 1.4256 1.0842 1.4411 1.0936 1.0997 1.1077 1.1075 1.0986 1.107 1.1071 -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 = 0.0 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 8 7 7 13 14 13 16 16 18 16 2 2 2 8 8 9 1 1 1 7 7 10 7 7 7 11 11 22 8 8 8 12 12 24 9 9 9 12 12 26 10 10 10 11 11 28 2 2 4 2 2 3 3 3 13 5 5 6 4 4 6 5 5 5 33 33 34 5 5 5 36 36 37 1 2 2 2 3 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 31 13 14 14 15 17 18 19 19 17 8 9 20 9 20 20 7 10 21 10 21 21 11 22 23 22 23 23 12 24 25 24 25 25 12 26 27 26 27 27 11 28 29 28 29 29 4 15 15 3 30 30 13 16 16 6 15 15 6 32 32 33 34 35 34 35 35 36 37 38 37 38 38 110.446 128.2135 126.4499 105.1592 104.6003 112.8948 123.4347 120.9556 115.6095 119.9593 112.4705 108.5336 107.0603 112.798 106.1814 109.6013 112.5942 104.2057 111.8855 111.4999 106.9765 109.727 112.5908 109.1282 109.6539 108.2609 109.6364 107.4261 114.52 106.8498 107.0941 109.712 111.7765 106.4651 110.2769 109.0295 110.0139 111.1029 109.3739 106.9864 109.5017 109.8358 110.5749 110.5318 109.5173 106.8507 127.886 106.6653 125.4405 113.8267 122.682 123.491 109.7479 133.259 116.9917 117.5258 125.1383 117.3358 127.3719 116.3325 116.2951 110.5661 109.7861 109.7417 109.2356 109.3884 108.0792 108.8923 109.9747 110.0017 109.7495 109.7316 108.4818 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 31 31 31 13 13 13 14 14 14 7 7 14 14 7 7 13 13 15 15 14 14 17 17 13 13 18 18 19 19 16 16 16 19 19 19 16 16 16 18 18 18 17 17 16 16 2 2 2 9 9 9 20 20 20 2 2 2 8 8 8 20 20 20 1 1 1 7 7 7 21 21 21 7 7 7 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 9 9 9 26 26 26 27 27 27 2 2 4 4 3 3 13 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 8 8 8 7 7 7 7 7 7 13 13 13 13 14 14 14 14 14 14 15 15 13 13 17 17 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 16 16 17 17 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 7 10 21 8 9 20 8 9 20 4 15 4 15 3 30 3 30 2 30 13 16 2 15 6 32 6 15 6 15 33 34 35 33 34 35 36 37 38 36 37 38 5 15 4 32 1 10 21 1 10 21 1 10 21 11 22 23 11 22 23 11 22 23 12 24 25 12 24 25 12 24 25 12 26 27 12 26 27 12 26 27 11 28 29 11 28 29 11 28 29 10 28 29 10 28 29 10 28 29 3 16 3 16 5 6 5 -51.3643 -172.3506 69.1651 -50.6606 -176.1758 65.5956 134.9111 9.3959 -108.8327 5.7075 -175.2959 -178.9336 0.063 175.5502 -4.6434 0.0834 179.8897 -0.1916 -179.9962 0.2257 179.7841 179.6669 0.8468 -0.2727 179.9738 179.9492 0.0846 0.1006 -179.764 0.332 -120.2609 121.0863 -179.812 59.5951 -59.0577 -0.333 -120.6244 119.9528 179.8071 59.5157 -59.9071 -179.4816 0.3938 -0.3369 179.4167 74.2881 -168.9936 -49.0225 -162.5521 -45.8338 74.1373 -42.4939 74.2244 -165.8045 176.3088 56.0753 -61.3411 50.9857 -69.2478 173.3358 -67.0857 172.6808 55.2644 171.403 49.7005 -64.0637 49.6892 -72.0133 174.2225 -68.646 169.6514 55.8873 -57.6159 -179.8545 63.1111 63.1161 -59.1224 -176.1568 -179.9759 57.7855 -59.2488 -56.4615 -178.0148 64.303 63.6617 -57.8916 -175.5737 -178.4761 59.9706 -57.7116 58.8917 180.0249 -62.513 179.9002 -58.9666 58.4955 -62.2178 58.9154 176.3775 -0.1817 -179.8208 178.8462 -0.7929 0.4483 -179.4166 -180.0181 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 242.17199999999985 AuxInfo=1/0/N:18,19,11,12,9,10,17,14,7,8,15,16,13,6,4,3,5,2,1/E:(1,2)/CRV:7.3,8.3,11.3,12.3,13.3,14.2,15.2,16.2/rA:38ONN2N2NN2CCCCCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s1s7;s7;s8;s9;s10s11;s2s4;s2s3;s3s13;s5s6s15;s4s6;s5;s5;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s1;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.899156 0.000000 4.602836 2.297547 0.000000 3.298791 2.501149 3.646326 0.000000 6.402705 4.742720 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8.737733 9.102800 10.266636 10.560083 11.009209 5.592262 6.429118 4.478994 3.203538 4.859982 2.764571 1.107017 8.253521 8.598818 9.091047 8.957031 10.510860 10.745814 11.252094 10.784259 12.077690 11.016621 7.306437 7.447853 5.384699 3.760997 3.134915 2.564538 1.803949 0.000000 8.316357 6.700639 5.181610 5.810287 2.124829 3.530758 8.141877 8.535173 9.085846 10.079740 10.542955 10.804146 5.586313 6.422009 4.474440 3.200011 4.849375 2.767964 1.107076 8.482597 8.177628 8.883745 9.104117 10.490322 10.427657 11.218524 10.927755 11.888840 10.648562 7.298477 7.354085 5.370767 3.765093 2.573518 3.132889 1.803799 1.796694 0.000000 0.9535267 0.2005546 0.1696965 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= 222 222 222 222 222 MxSgAt= 38 MxSgA2= 38. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 59109 LenC2= 10247 LenP2D= 33074. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.27D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 221 221 221 221 221 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -854.350645007489 -854.386312545596 -0.035667538107 -854.594512693859 -0.208200148263 -854.613181584119 -0.018668890260 -854.644407824008 -0.031226239889 -854.647279241993 -0.002871417985 -854.647828221077 -0.000548979084 -854.647875313431 -0.000047092354 -854.647880503109 -0.000005189678 -854.647815734689 0.000064768420 -854.647815788412 -0.000000053723 -854.647816128809 -0.000000340397 -854.647816294905 -0.000000166096 -854.647816313980 -0.000000019075 -854.647816314962 -0.000000000982 -854.647816315153 -0.000000000191 -854.647816315179 -0.000000000026 -854.647816315171 0.000000000008 -854.647816315 18 8.506412820565e+02 -4.926404597646e+03 1.753191781109e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956365. IVT= 177314 IEndB= 177314 NGot= 939524096 MDV= 598572112 LenX= 598572112 LenY= 598519687 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.34883076e-01 7.30872803e-01 -7.86988250e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.017017659 -0.007738253 0.022889275 -0.008923713 0.004700874 0.000801148 -0.001252485 0.009744797 0.000166657 0.013125235 0.006285078 -0.000704760 -0.013139663 0.002850260 0.002301877 0.000612472 0.002553303 -0.000202330 -0.000900999 0.003090871 -0.000181977 0.005520568 -0.002297355 -0.005418313 -0.002542853 -0.000874794 -0.008135734 0.005907569 0.004893183 0.005145536 0.005962806 0.002612480 -0.006541209 0.011339120 -0.000778213 -0.000607806 -0.013380776 -0.001791185 0.001050106 0.001291896 -0.024459529 0.000855474 0.011462555 -0.005098998 -0.000898333 0.004040677 -0.009944831 -0.000771914 -0.005502736 0.000853951 0.000444780 0.007972657 0.003576062 -0.001970923 0.001982141 -0.009747081 -0.000665297 -0.001068946 0.010529522 0.005243170 0.003736346 -0.001113868 -0.008811249 0.000885985 0.000227653 0.002521056 -0.000920946 -0.000823702 0.000927299 -0.002955215 -0.001267263 -0.002957921 -0.001992694 0.001355463 -0.000411664 -0.000150244 0.000424467 -0.000131181 -0.001248058 -0.001175237 0.000978163 0.000374953 0.000155046 -0.000419252 -0.001413296 0.001287635 0.000018344 0.001822686 0.004476165 -0.000878053 -0.002900762 -0.005566047 -0.004287067 0.001152422 0.005745107 -0.000675585 -0.000737082 -0.000256443 0.002749137 -0.001180876 -0.000845682 -0.002048517 -0.003068427 -0.004509146 0.000661028 0.005658672 0.007252365 -0.000607647 -0.001266847 0.002993168 -0.001112887 -0.001284482 0.002680179 0.001686571 0.024459529 0.005728020 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -854.659869568352 -854.659891476493 -0.000021908141 -854.659891456653 0.000000019841 -854.659891576970 -0.000000120318 -854.659891625291 -0.000000048321 -854.659891633196 -0.000000007905 -854.659891633815 -0.000000000619 -854.659891633841 -0.000000000026 -854.659891633874 -0.000000000033 -854.659891634 9 8.506345314394e+02 -4.923442447427e+03 1.751568318699e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956365. IVT= 177314 IEndB= 177314 NGot= 939524096 MDV= 598572112 LenX= 598572112 LenY= 598519687 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= 26106 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 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 -18.707189 -14.071929 -14.046149 -14.012014 -14.007171 -13.998852 -9.997972 -9.981414 -9.970485 -9.968561 -9.955623 -9.944617 -9.941338 -9.924640 -9.923748 -9.913046 -9.901442 -9.893083 -9.882958 -0.959314 -0.911955 -0.888710 -0.878012 -0.831362 -0.805285 -0.751015 -0.713843 -0.683805 -0.663979 -0.660103 -0.645297 -0.593102 -0.591789 -0.578818 -0.542884 -0.522149 -0.505520 -0.500208 -0.481970 -0.461892 -0.450528 -0.438822 -0.430627 -0.419860 -0.411932 -0.409510 -0.399297 -0.394377 -0.388703 -0.383502 -0.362001 -0.359542 -0.355984 -0.352450 -0.342380 -0.338268 -0.326670 -0.316387 -0.309093 -0.294836 -0.287015 -0.279831 -0.273780 -0.248969 -0.246380 -0.238705 -0.229429 -0.202392 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13230 0.85949 0.93670 0.92168 1.11190 1.03221 1.30929 0.29086 0.34195 0.52956 1.15927 0.83091 0.83075 0.73513 0.98321 0.99900 1.08171 0.13538 0.11782 0.34396 1.15981 0.83024 0.88567 0.78159 0.98705 1.02079 0.90207 0.04849 0.21400 0.25714 1.15961 0.83048 0.86545 0.77158 1.06797 0.97426 0.93263 0.21789 0.11720 0.26592 1.15914 0.83115 0.81820 0.69734 0.95519 0.99924 1.12729 0.07811 0.12685 0.33983 1.15967 0.83042 0.87844 0.73211 1.09068 0.93382 0.92842 0.21820 0.05591 0.28408 1.17443 0.81404 0.73535 0.57536 0.72613 0.91761 0.92572 -0.00679 0.09320 0.10750 1.17446 0.81412 0.73893 0.54238 0.87920 0.78622 0.87036 0.08350 0.05046 0.14438 1.17426 0.81421 0.71981 0.66139 0.87775 0.87688 0.91459 0.06424 0.15230 0.17144 1.17429 0.81416 0.72480 0.62550 0.84711 0.88735 0.93011 0.09277 0.13149 0.20564 1.17429 0.81421 0.72059 0.64774 0.85298 0.91955 0.88583 0.09620 0.18085 0.12177 1.17429 0.81428 0.72208 0.62578 0.90661 0.88870 0.86492 0.16555 0.13078 0.09751 1.17426 0.81406 0.76526 0.25776 0.86911 0.88159 0.84623 0.00494 0.00261 0.14625 1.17439 0.81417 0.77856 0.44841 0.88427 0.85323 0.83900 0.10973 0.14292 0.20241 1.17421 0.81396 0.74815 0.41311 0.91251 0.85251 0.87124 -0.00936 0.12037 0.20062 1.17439 0.81405 0.77388 0.26423 0.88233 0.85880 0.80972 0.01850 0.00779 0.15307 1.17444 0.81421 0.78098 0.46328 0.83965 0.92476 0.79896 0.19917 0.16590 0.19001 1.17423 0.81434 0.73096 0.72705 0.99515 0.78770 0.91437 0.22107 0.09944 0.18166 1.17424 0.81435 0.73278 0.70714 0.81118 0.95353 0.92780 0.11284 0.20315 0.18996 0.50973 0.23852 0.51477 0.30266 0.51230 0.28299 0.51509 0.27177 0.51019 0.27824 0.51266 0.26174 0.51435 0.28044 0.51271 0.28925 0.51463 0.27842 0.51316 0.29543 0.51461 0.20759 0.44787 0.16136 0.51591 0.23324 0.50137 0.18024 0.51034 0.26735 0.51043 0.26778 0.50232 0.19999 0.51047 0.26717 0.51042 0.26686 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O N N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.465927 -0.217133 -0.086842 -0.202987 -0.132336 -0.111746 -0.062545 -0.084020 -0.426882 -0.433217 -0.414004 -0.390489 0.237930 -0.247084 -0.097309 0.243247 -0.351366 -0.645968 -0.626971 0.251747 0.182576 0.204711 0.213139 0.211565 0.225601 0.205212 0.198041 0.206947 0.191415 0.277797 0.390769 0.250849 0.318388 0.222315 0.221790 0.297691 0.222369 0.222727 0.00000 -4.07178900e-01 1.36596498e+00 -7.26934040e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0349 3.4719 -1.8477 4.0669 -93.9712 -119.6510 -114.3119 4.8314 -6.1691 2.8549 15.3401 -10.3396 -5.0005 4.8314 -6.1691 2.8549 -95.9354 6.7968 -6.6543 -24.0059 44.8534 -13.9486 -5.9365 2.2150 -5.5667 4.2207 -6136.8682 -1127.4714 -579.3245 22.3698 172.6200 191.1881 249.8883 197.5209 260.1724 -1344.7426 -1221.3722 -276.6388 116.2563 23.6833 54.0106 0 -854.6598916 4.178E-9 2.322E-5 11.4050157,-7.6872615,-3.7177542,3.5920609,-4.5866066,2.1225434 C01 [X(C13H19N5O1)] -0.4071789 1.365965 -0.726934 @ 0.000066639 0.000045576 0.000024293 0.000014764 0.000045083 0.000014868 -0.000024457 0.000005418 0.000009740 -0.000036905 -0.000013093 0.000009355 0.000036415 -0.000046448 -0.000024038 0.000012194 0.000011225 0.000007356 -0.000010007 -0.000057448 0.000013472 -0.000013152 0.000008360 0.000003286 0.000059893 -0.000008803 0.000029439 -0.000006019 0.000026940 -0.000057208 -0.000021449 -0.000009366 -0.000013562 -0.000008943 0.000001516 0.000001879 0.000003531 -0.000036617 -0.000028023 0.000040858 -0.000028446 -0.000040075 0.000014786 -0.000009413 -0.000012272 -0.000051817 0.000041075 0.000064210 0.000004525 0.000023643 0.000012519 -0.000006518 0.000019111 0.000064369 -0.000010753 0.000027097 -0.000023638 -0.000014374 -0.000003075 0.000003576 -0.000013793 -0.000005915 -0.000000330 -0.000021196 -0.000004599 -0.000013658 0.000009350 0.000002439 -0.000013316 0.000009392 0.000002892 0.000014971 -0.000000257 -0.000002379 0.000004187 -0.000000006 0.000000702 -0.000011090 0.000004158 0.000004169 -0.000000172 0.000007818 0.000004526 -0.000004518 0.000009152 -0.000000867 -0.000010883 -0.000022775 0.000003155 0.000001264 -0.000034221 0.000011611 -0.000002235 0.000007480 -0.000007827 0.000008603 -0.000018469 -0.000009413 -0.000040102 -0.000008888 -0.000028841 -0.000013444 0.000012755 0.000011143 -0.000030201 -0.000008186 -0.000003736 0.000024883 0.000010631 -0.000003872 0.000008814 0.000007843 -0.000015524 0.000017680 242.17199999999985 AuxInfo=1/0/N:18,19,11,12,9,10,17,14,7,8,15,16,13,6,4,3,5,2,1/E:(1,2)/CRV:7.3,8.3,11.3,12.3,13.3,14.2,15.2,16.2/rA:38ONN2N2NN2CCCCCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s1s7;s7;s8;s9;s10s11;s2s4;s2s3;s3s13;s5s6s15;s4s6;s5;s5;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s1;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000231329 EM64L-G09RevD.01 3-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C13H19N5O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.17199999999985 0 1 AuxInfo=1/0/N:18,19,11,12,9,10,17,14,7,8,15,16,13,6,4,3,5,2,1/E:(1,2)/CRV:7.3,8.3,11.3,12.3,13.3,14.2,15.2,16.2/rA:38ONN2N2NN2CCCCCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s1s7;s7;s8;s9;s10s11;s2s4;s2s3;s3s13;s5s6s15;s4s6;s5;s5;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s1;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24334.inp" -scrdir="/scratch/" chk=000231329-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 000231329 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000272 0.000070 0.077390 0.028008 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.913282e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1466.5797248764 228 532 228 70 70 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.17199999999985 AuxInfo=1/0/N:18,19,11,12,9,10,17,14,7,8,15,16,13,6,4,3,5,2,1/E:(1,2)/CRV:7.3,8.3,11.3,12.3,13.3,14.2,15.2,16.2/rA:38ONN2N2NN2CCCCCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s1s7;s7;s8;s9;s10s11;s2s4;s2s3;s3s13;s5s6s15;s4s6;s5;s5;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s1;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.170494 0.000000 5.294498 2.304118 0.000000 2.628961 2.488083 3.636694 0.000000 6.764115 4.765749 3.199156 4.247669 0.000000 5.024239 4.109013 3.790070 2.437561 2.358992 0.000000 2.514870 1.511066 3.750903 3.180229 6.237113 5.294756 0.000000 1.451867 2.561626 4.778912 3.215698 6.853967 5.533342 1.570053 0.000000 3.866070 2.485940 4.205424 4.652359 7.138624 6.578274 1.551261 2.599800 0.000000 2.366325 3.915165 6.149316 4.669424 8.388122 7.042920 2.575687 1.545946 2.956827 0.000000 4.245030 3.878081 5.743854 5.714277 8.616984 7.858076 2.573783 3.017046 1.542559 2.516998 0.000000 3.781808 4.362441 6.396804 5.752596 9.032327 8.016551 3.011481 2.595662 2.531107 1.539961 1.542140 0.000000 3.213787 1.401670 2.319372 1.367872 3.743254 2.724855 2.620760 3.187766 3.853888 4.696465 5.157901 5.453165 0.000000 4.559620 1.407089 1.342641 3.570997 4.437959 4.520128 2.605697 3.793453 2.868086 5.023390 4.409254 5.132490 2.230715 0.000000 4.623612 2.267860 1.410166 2.482939 2.497892 2.414953 3.747433 4.486987 4.671713 5.987966 6.128013 6.567949 1.425619 2.178482 0.000000 5.400335 3.613762 2.617373 2.877906 1.372990 1.385961 5.022141 5.557898 6.072315 7.094221 7.491208 7.831825 2.444184 3.606039 1.441099 0.000000 3.806293 3.632410 4.110343 1.363700 3.605310 1.355643 4.518346 4.528881 5.952042 5.972142 7.068403 7.091594 2.276435 4.446002 2.726769 2.373860 0.000000 7.604828 5.116424 3.037521 5.262288 1.473962 3.745866 6.624349 7.439243 7.238774 8.925857 8.773073 9.341500 4.433044 4.380149 3.014994 2.507543 4.879184 0.000000 7.692436 6.078025 4.667865 5.103163 1.474075 2.771957 7.499777 7.976756 8.509708 9.519387 9.954552 10.286732 4.912583 5.880092 3.838185 2.477917 4.126182 2.494739 0.000000 2.601170 2.121330 4.250480 3.280875 6.526927 5.438338 1.110151 2.160781 2.189590 2.890466 2.879892 3.473877 2.946870 3.213478 4.118313 5.288862 4.583218 6.993690 7.725687 0.000000 2.136391 2.693280 4.603270 3.396594 6.628615 5.460649 2.176337 1.116863 2.930407 2.191557 3.506252 2.925678 3.244463 3.718181 4.365165 5.405373 4.587928 7.159464 7.750731 3.057831 0.000000 4.296709 2.685537 4.046455 4.928870 7.036812 6.670938 2.183095 2.912995 1.109667 3.362094 2.164155 2.775544 4.020159 2.767671 4.656591 6.059281 6.159447 7.029043 8.430108 3.098329 2.808538 0.000000 4.664799 2.736107 4.026183 5.052567 7.069777 6.761980 2.188174 3.548546 1.107337 3.960825 2.180303 3.492257 4.098984 2.730488 4.694730 6.114086 6.278575 7.021033 8.479544 2.492103 3.926826 1.787045 0.000000 2.473499 4.293214 6.590117 4.842694 8.742840 7.274842 2.875327 2.147165 3.374309 1.107898 2.784434 2.179413 5.001649 5.474014 6.353680 7.416586 6.131406 9.342495 9.836026 2.749578 3.075491 4.050015 4.198504 0.000000 2.599112 4.688164 6.866984 5.071126 8.885071 7.401061 3.507406 2.148142 3.959278 1.104768 3.495968 2.203251 5.287034 5.828207 6.590128 7.582311 6.273659 9.509055 9.930644 3.868744 2.455022 4.185113 5.006613 1.772505 0.000000 5.326791 4.654844 6.253362 6.689678 9.281415 8.729058 3.519732 4.041015 2.171891 3.492195 1.106572 2.198073 6.006443 4.915227 6.832752 8.240639 8.027008 9.285059 10.668804 3.865445 4.373387 2.478029 2.489308 3.796665 4.364858 0.000000 4.324170 4.237430 6.184750 5.859000 8.948097 8.064731 2.850877 3.372761 2.186358 2.768073 1.108947 2.177748 5.426534 4.882732 6.468691 7.785983 7.207665 9.174002 10.247968 2.712605 4.125637 3.088571 2.515066 2.574190 3.790554 1.780805 0.000000 4.539690 5.431845 7.484756 6.715252 10.119422 9.034434 4.026731 3.539039 3.498576 2.179794 2.190607 1.106280 6.502263 6.205838 7.650826 8.902391 8.050986 10.440547 11.360424 4.324849 3.913742 3.781661 4.343155 2.501325 2.544302 2.541356 2.515841 0.000000 4.206265 4.496379 6.318491 5.980713 8.969474 8.100254 3.392755 2.898799 2.789374 2.191765 2.180116 1.109640 5.583459 5.103421 6.574666 7.836014 7.268685 9.203068 10.235505 4.118728 2.791097 2.572405 3.795222 3.103899 2.543161 2.524515 3.094185 1.779565 0.000000 5.182190 2.191562 2.141193 4.573291 5.339596 5.597940 2.907370 4.184826 2.557367 5.171645 4.046156 4.954450 3.270701 1.084204 3.228145 4.630506 5.515741 5.057599 6.805787 3.546960 4.106376 2.323767 2.199979 5.653979 6.040378 4.325574 4.602180 5.977374 4.870242 0.000000 1.029047 2.812458 4.692506 1.630043 5.831189 4.008541 2.667520 2.051990 4.173488 3.292320 4.854986 4.593565 2.449033 4.181693 3.829156 4.461604 2.779573 6.759401 6.703493 2.738273 2.501075 4.555779 4.833022 3.412603 3.576693 5.916507 4.950265 5.442115 4.935480 4.974863 0.000000 4.012892 4.552366 5.202525 2.092518 4.443785 2.084985 5.230161 5.005872 6.730989 6.330181 7.710249 7.594501 3.269171 5.482551 3.820087 3.342097 1.093579 5.808109 4.681514 5.199477 5.119601 6.989578 7.128096 6.402538 6.496942 8.722638 7.780923 8.480318 7.821558 6.537891 3.044621 0.000000 7.124105 4.369541 2.130613 4.998302 2.126207 3.995468 5.854352 6.784655 6.313970 8.215752 7.856093 8.501587 3.948560 3.447680 2.548394 2.619361 4.908199 1.099711 3.435325 6.276993 6.513831 6.076140 6.045630 8.657458 8.862883 8.304137 8.289770 9.595567 8.352169 4.023530 6.368830 5.935147 0.000000 8.234763 5.814625 3.727214 5.956228 2.122454 4.360809 7.318437 8.020798 7.869638 9.505186 9.400199 9.880913 5.157120 5.037452 3.768904 3.223498 5.524670 1.107660 2.762500 7.801529 7.603329 7.523498 7.719073 10.016212 10.016359 9.869538 9.896165 10.986602 9.629678 5.646584 7.408445 6.406931 1.799692 0.000000 8.364874 5.827305 3.743210 5.967800 2.121765 4.363483 7.307747 8.238708 7.894954 9.706158 9.424891 10.108919 5.166216 5.052952 3.777847 3.227452 5.532697 1.107489 2.757688 7.556230 8.056908 7.772851 7.551945 10.040793 10.349302 9.913861 9.743006 11.194873 10.039230 5.664359 7.502432 6.416200 1.801255 1.792993 0.000000 7.252469 6.084532 5.062110 4.678492 2.104383 2.241123 7.405359 7.723244 8.566223 9.249415 9.936515 10.158992 4.786364 6.140063 3.980713 2.539773 3.514096 3.419870 1.098571 7.566805 7.547755 8.558079 8.630181 9.511503 9.587392 10.735956 10.176726 11.202353 10.162460 7.145265 6.237636 3.864454 4.225113 3.750096 3.744916 0.000000 8.443869 6.707763 5.188248 5.821521 2.124444 3.536502 8.128354 8.737733 9.102801 10.266636 10.560082 11.009208 5.592262 6.429118 4.478994 3.203537 4.859982 2.764571 1.107017 8.253521 8.598818 9.091048 8.957030 10.510860 10.745814 11.252093 10.784259 12.077689 11.016621 7.306437 7.447853 5.384699 3.760997 3.134915 2.564538 1.803949 0.000000 8.316356 6.700638 5.181611 5.810287 2.124829 3.530758 8.141877 8.535173 9.085846 10.079740 10.542955 10.804145 5.586313 6.422009 4.474439 3.200011 4.849375 2.767964 1.107076 8.482597 8.177628 8.883745 9.104116 10.490322 10.427657 11.218524 10.927755 11.888839 10.648562 7.298478 7.354085 5.370767 3.765093 2.573518 3.132889 1.803798 1.796695 0.000000 C13H19N5O 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 0 242.17199999999985 AuxInfo=1/0/N:18,19,11,12,9,10,17,14,7,8,15,16,13,6,4,3,5,2,1/E:(1,2)/CRV:7.3,8.3,11.3,12.3,13.3,14.2,15.2,16.2/rA:38ONN2N2NN2CCCCCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s1s7;s7;s8;s9;s10s11;s2s4;s2s3;s3s13;s5s6s15;s4s6;s5;s5;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s1;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9535267 0.2005546 0.1696965 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= 11628 NPrTT= 59109 LenC2= 10247 LenP2D= 33074. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.27D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 222 222 222 222 222 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -854.363321687799 -854.013951990560 0.349369697239 -854.461774508563 -0.447822518003 -854.639488075820 -0.177713567257 -854.636755762079 0.002732313741 -854.657912658705 -0.021156896626 -854.659607147322 -0.001694488617 -854.659795249171 -0.000188101849 -854.659832650849 -0.000037401678 -854.659837381576 -0.000004730727 -854.659889128823 -0.000051747247 -854.659889053557 0.000000075266 -854.659889529620 -0.000000476064 -854.659889611439 -0.000000081819 -854.659889645925 -0.000000034486 -854.659889648103 -0.000000002178 -854.659889648165 -0.000000000062 -854.659889648229 -0.000000000064 -854.659889648 18 8.506345809406e+02 -4.923442689598e+03 1.751568494133e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956745. IVT= 177694 IEndB= 177694 NGot= 939524096 MDV= 598571732 LenX= 598571732 LenY= 598519307 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= 26106 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523484 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346790266. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.11D-14 1.00D-09 XBig12= 5.20D+02 1.58D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.11D-14 1.00D-09 XBig12= 2.74D+02 3.64D+00. 114 vectors produced by pass 2 Test12= 1.11D-14 1.00D-09 XBig12= 5.55D-01 7.97D-02. 114 vectors produced by pass 3 Test12= 1.11D-14 1.00D-09 XBig12= 3.00D-04 1.34D-03. 70 vectors produced by pass 4 Test12= 1.11D-14 1.00D-09 XBig12= 3.24D-08 1.80D-05. 9 vectors produced by pass 5 Test12= 1.11D-14 1.00D-09 XBig12= 2.55D-12 1.70D-07. 2 vectors produced by pass 6 Test12= 1.11D-14 1.00D-09 XBig12= 7.38D-16 2.28D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 537 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 271.862 -1.553 176.944 5.183 -3.351 106.162 453.392 -14.752 350.796 19.535 -16.865 182.214 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2994.200S Wed Jan 3 14:38:31 2018 -18.70719 -14.07194 -14.04614 -14.01201 -14.00718 -13.99885 -9.99796 -9.98141 -9.97049 -9.96855 -9.95563 -9.94462 -9.94134 -9.92464 -9.92375 -9.91305 -9.90144 -9.89307 -9.88295 -0.95932 -0.91195 -0.88871 -0.87801 -0.83136 -0.80528 -0.75102 -0.71384 -0.68380 -0.66398 -0.66010 -0.64530 -0.59310 -0.59179 -0.57882 -0.54288 -0.52215 -0.50552 -0.50021 -0.48197 -0.46189 -0.45053 -0.43882 -0.43062 -0.41986 -0.41193 -0.40951 -0.39930 -0.39437 -0.38870 -0.38350 -0.36200 -0.35954 -0.35598 -0.35245 -0.34238 -0.33826 -0.32667 -0.31638 -0.30909 -0.29483 -0.28701 -0.27983 -0.27378 -0.24897 -0.24638 -0.23871 -0.22943 -0.20239 -0.19083 -0.18532 -0.06539 -0.04276 -0.01408 0.05662 0.07473 0.08268 0.08742 0.09087 0.09376 0.09751 0.10365 0.10968 0.11789 0.11949 0.12523 0.13234 0.14015 0.14156 0.14282 0.15549 0.16405 0.16614 0.16902 0.17303 0.17523 0.17877 0.18195 0.19008 0.20071 0.20355 0.20423 0.20697 0.20954 0.21447 0.21740 0.22836 0.23690 0.23812 0.24801 0.25790 0.26487 0.26929 0.27127 0.27841 0.28825 0.29456 0.29617 0.30194 0.30605 0.31111 0.31710 0.31894 0.32144 0.32424 0.33541 0.34875 0.35859 0.36368 0.36875 0.37995 0.38555 0.39191 0.40413 0.41579 0.41820 0.42989 0.43461 0.44756 0.45191 0.45417 0.46508 0.47431 0.48326 0.50006 0.51416 0.52823 0.53895 0.54792 0.57679 0.58217 0.60506 0.60715 0.61893 0.62484 0.65330 0.66794 0.67609 0.69452 0.69952 0.71491 0.74960 0.76866 0.78405 0.79818 0.82020 0.83744 0.84513 0.85814 0.87033 0.88414 0.92088 0.93594 0.94137 0.95330 0.95988 0.96625 0.98055 1.00122 1.01400 1.02212 1.04258 1.05617 1.07287 1.08598 1.10838 1.11128 1.11799 1.11982 1.14213 1.14520 1.15812 1.17563 1.18162 1.20068 1.20916 1.22720 1.26171 1.27108 1.30132 1.33761 1.34243 1.37337 1.40393 1.43414 1.47510 1.50074 1.51522 1.58661 1.80481 22.35758 22.45423 22.47059 22.50210 22.54302 22.57907 22.58648 22.58917 22.60061 22.64110 22.67265 22.68345 22.72160 31.47985 31.48998 31.52665 31.55594 31.57717 41.60823 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O N N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.465940 -0.217054 -0.086765 -0.203229 -0.132583 -0.111970 -0.062649 -0.084124 -0.426672 -0.433058 -0.414036 -0.390442 0.238090 -0.247149 -0.097560 0.243656 -0.351256 -0.646010 -0.626899 0.251789 0.182641 0.204659 0.213087 0.211520 0.225558 0.205225 0.198040 0.206927 0.191383 0.277834 0.390802 0.250874 0.318414 0.222327 0.221809 0.297671 0.222381 0.222709 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 O N N N N N C C C C C C C C C C C C C -0.075139 -0.217054 -0.086765 -0.203229 -0.132583 -0.111970 0.189140 0.098517 -0.008925 0.004020 -0.010771 0.007867 0.238090 0.030685 -0.097560 0.243656 -0.100382 0.116541 0.115862 0.00000 4.22871820e-01 -1.54239470e+00 4.70072785e-02 2.71861784e+02 -1.55337750e+00 1.76943613e+02 5.18286033e+00 -3.35128681e+00 1.06161857e+02 -6.0421 -0.0009 0.0000 0.0003 5.4263 6.9805 23.1153 42.9751 81.6069 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.6660 42.9605 81.5927 90.7258 124.0771 127.1466 139.6949 161.8207 179.9684 221.3977 234.5610 243.0391 265.1401 296.4873 314.1106 333.0114 374.3486 382.0147 386.7008 422.5434 437.8057 452.4442 505.9194 542.6614 549.4245 590.3699 614.2983 638.6676 658.7519 677.4142 743.3666 781.1465 784.6875 809.9381 848.4591 856.4233 870.9702 888.1029 894.6808 900.5028 930.1369 945.4761 958.4683 1014.0695 1031.6667 1048.2646 1063.5777 1065.5592 1096.7260 1098.4833 1112.0642 1117.3491 1128.6937 1150.0422 1153.7230 1183.4524 1198.4428 1207.5169 1240.7022 1241.7114 1243.1208 1269.1084 1290.4710 1297.2078 1299.2140 1314.2404 1325.6436 1338.7006 1339.3714 1342.3866 1354.4949 1362.2061 1371.2473 1389.6518 1409.6271 1428.6580 1445.3487 1461.4836 1463.6905 1466.8030 1474.9550 1477.4150 1480.2447 1485.8728 1499.9225 1506.1434 1531.4658 1533.3587 1601.9209 2838.8317 2901.5397 2958.6734 2965.8416 2969.9193 2972.5663 2977.2332 2985.4759 2994.3947 3030.4907 3034.0687 3038.4925 3043.2000 3046.3342 3064.2848 3099.9889 3130.2127 3165.6166 3269.9997 4.8959 3.9550 2.8010 3.0560 1.2885 3.8884 1.7353 1.9753 2.7633 5.0048 3.5748 3.7456 3.7398 4.5296 4.1341 1.7494 3.1887 3.0931 4.0700 3.8673 3.3478 3.9486 4.5253 2.2829 3.3682 5.9379 6.2276 4.6646 9.8642 7.0325 2.8858 4.5064 2.4596 1.6499 1.7976 4.7844 1.7443 1.2053 2.4639 3.2750 1.4121 2.0689 2.4385 3.6037 2.7422 2.0487 1.5274 1.5163 4.5516 1.2148 2.6301 2.4147 2.5761 1.3671 2.2679 2.0688 2.4929 1.5877 1.3330 1.8284 2.1990 1.8891 1.3252 1.3110 3.0024 1.4666 1.4698 2.0323 1.5085 1.4773 2.1217 1.5169 4.8215 1.7766 1.2263 2.9260 1.3999 1.3019 1.0857 1.0942 1.0813 1.2283 1.1024 1.0463 1.0504 1.9528 1.3383 5.0078 4.9670 1.0754 1.0819 1.0350 1.0606 1.0365 1.0646 1.0627 1.0817 1.0648 1.1000 1.1007 1.0962 1.1014 1.1019 1.1009 1.1020 1.0971 1.0925 1.0973 0.0015 0.0043 0.0110 0.0148 0.0117 0.0370 0.0200 0.0305 0.0527 0.1445 0.1159 0.1304 0.1549 0.2346 0.2403 0.1143 0.2633 0.2659 0.3586 0.4068 0.3781 0.4762 0.6824 0.3961 0.5991 1.2194 1.3846 1.1210 2.5221 1.9014 0.9396 1.6201 0.8923 0.6377 0.7624 2.0675 0.7796 0.5601 1.1620 1.5647 0.7198 1.0897 1.3198 2.1834 1.7196 1.3264 1.0180 1.0144 3.2256 0.8637 1.9164 1.7762 1.9336 1.0653 1.7786 1.7071 2.1096 1.3639 1.2090 1.6610 2.0022 1.7927 1.3003 1.2998 2.9859 1.4925 1.5218 2.1459 1.5944 1.5685 2.2934 1.6584 5.3415 2.0214 1.4357 3.5187 1.7231 1.6383 1.3705 1.3871 1.3859 1.5797 1.4232 1.3610 1.3924 2.6100 1.8493 6.9372 7.5097 5.1063 5.3663 5.3380 5.4968 5.3866 5.5424 5.5498 5.6805 5.6252 5.9522 5.9698 5.9631 6.0098 6.0248 6.0907 6.2395 6.3332 6.4501 6.9129 1.8572 0.6720 0.1745 0.3936 1.0713 3.5171 5.0368 1.1755 1.0909 2.4221 2.8957 2.1402 1.1244 0.6919 1.1098 0.3233 5.8120 13.6585 2.2250 0.7972 7.7306 2.7613 1.3000 6.5034 0.3142 3.1443 2.9336 16.7021 4.1338 15.7414 10.6635 9.3678 5.1904 11.5477 13.8304 5.6148 13.5075 107.5600 0.5522 11.2042 2.2540 23.1836 6.0468 105.1978 30.2762 4.8732 0.0464 10.3404 6.7165 0.0098 5.6161 7.5536 7.8739 0.0136 83.7000 93.1790 18.3738 34.0018 4.1334 8.7501 1.2679 4.7743 9.9863 10.5839 69.3372 2.6042 1.4600 6.5570 3.3903 13.5271 30.2094 41.2419 93.0783 5.4690 21.8158 11.8987 2.4962 1.3518 7.5487 5.9651 23.3476 35.0951 0.4823 3.7436 34.6324 114.6988 58.0038 111.0497 641.6172 1434.0813 114.8612 84.1667 41.0686 144.9571 31.3149 32.3085 11.5263 26.4178 42.0567 43.8341 56.5860 27.5854 60.3373 46.0857 10.0764 0.9731 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