Gaussian 09 GINC-KIMIK2075 CBGUSER 000259321 EM64L-G09RevD.01 21-Feb-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 184.10789999999997 0 1 AuxInfo=1/0/N:9,10,13,6,7,12,8,11,14,5,4,1,2,3/E:(1,2)/CRV:8.3,9.3,12.1,14.1/rA:32O1OO1NNCCCCCC3CCC3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5s6;s7;s7;s1s4s8;s4;s12;s2s3s12;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s12;s4;s5;s5;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28752.inp" -scrdir="/scratch/" chk=000259321.chk nprocshared=4 mem=3GB #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 000259321 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 12 12 12 13 13 13 11 14 32 14 11 12 26 8 27 28 7 8 15 16 9 10 17 11 18 19 20 21 22 23 24 13 14 25 29 30 31 1.2198 1.3758 0.9945 1.205 1.3971 1.4731 1.0238 1.4884 1.0176 1.0167 1.5453 1.5402 1.1096 1.1053 1.5335 1.5335 1.1226 1.5435 1.128 1.0961 1.0953 1.0949 1.0963 1.0943 1.0959 1.5275 1.5348 1.1354 1.0981 1.0994 1.0981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 11 11 12 8 8 27 7 7 7 8 8 15 6 6 6 9 9 10 5 5 5 6 6 11 7 7 7 19 19 20 7 7 7 22 22 23 1 1 4 4 4 4 13 13 14 12 12 12 29 29 30 2 2 3 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 32 12 26 26 27 28 28 8 15 16 15 16 16 9 10 17 10 17 17 6 11 18 11 18 18 19 20 21 20 21 21 22 23 24 23 24 24 4 8 8 13 14 25 14 25 25 29 30 31 30 31 31 3 12 12 112.7269 120.7142 121.4691 116.9739 111.0287 110.4957 107.1168 112.6494 108.6698 109.5367 109.6163 109.9495 106.2062 111.4313 109.8038 107.8896 110.4962 108.9142 108.2086 113.6809 108.5846 107.7081 110.5446 109.1349 106.9342 110.9473 111.6777 111.8397 107.2383 107.1923 107.7067 111.2713 112.1278 111.0532 107.7682 107.0201 107.3593 120.6501 123.9088 115.329 111.3642 110.3285 108.9981 108.4715 110.2077 107.3903 111.4322 110.6674 112.3171 107.2208 107.7819 107.1798 120.0922 111.146 128.7475 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 32 32 12 12 26 26 11 11 11 26 26 26 27 27 27 28 28 28 8 8 8 15 15 15 16 16 16 7 7 7 15 15 15 16 16 16 6 6 6 10 10 10 17 17 17 6 6 6 9 9 9 17 17 17 5 5 6 6 18 18 4 4 4 14 14 14 25 25 25 4 4 13 13 25 25 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 11 11 11 11 12 12 12 12 12 12 8 8 8 8 8 8 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 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 3 12 1 8 1 8 13 14 25 13 14 25 6 11 18 6 11 18 9 10 17 9 10 17 9 10 17 5 11 18 5 11 18 5 11 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 1 4 1 4 1 4 29 30 31 29 30 31 29 30 31 2 3 2 3 2 3 -1.7287 179.531 -3.3591 -179.6569 -172.5291 11.173 125.3123 -114.175 3.5122 -65.0471 55.4656 173.1528 52.5375 -70.9497 173.5864 -66.1696 170.3432 54.8793 -66.8525 170.3858 52.6608 171.481 48.7193 -69.0057 55.8552 -66.9065 175.3685 163.2655 -74.3221 43.0186 -75.6064 46.806 164.1467 40.7895 163.202 -79.4574 177.5427 57.963 -62.8278 -60.0935 -179.6732 59.536 58.6391 -60.9406 178.2686 -60.5795 60.2055 -179.6857 176.1079 -63.1071 57.0018 56.947 177.7319 -62.1592 137.7022 -46.1356 12.3549 -171.4829 -106.3327 69.8295 -178.4541 -59.245 60.4966 59.9472 179.1564 -61.1021 -57.3584 61.8508 -178.4077 -41.7284 139.6691 80.5035 -98.099 -160.402 20.9955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 192 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 32 32 32 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= 7260 NPrTT= 36394 LenC2= 6607 LenP2D= 21699. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 2.58D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00048 0.00092 0.00160 0.00205 0.00324 0.00335 0.00413 0.00418 0.00612 0.01154 0.01995 0.02941 0.03142 0.03354 0.03573 0.03685 0.03869 0.04612 0.04720 0.04808 0.04865 0.04976 0.05353 0.05462 0.05494 0.05540 0.05633 0.05671 0.05817 0.05902 0.06429 0.06941 0.09020 0.12553 0.12851 0.15088 0.15579 0.15919 0.15982 0.15995 0.16007 0.16024 0.16029 0.16054 0.16104 0.16236 0.16296 0.16557 0.17432 0.18327 0.18867 0.20205 0.21054 0.22581 0.23004 0.25047 0.26578 0.27359 0.27824 0.28560 0.29193 0.29343 0.29984 0.30321 0.30929 0.31081 0.32593 0.32948 0.33058 0.33464 0.33616 0.33876 0.33943 0.34056 0.34126 0.34168 0.34251 0.34275 0.34552 0.34893 0.37196 0.41760 0.43129 0.44763 0.44929 0.47623 0.48640 0.49234 0.84861 1.00642 RFO step: Lambda=-1.74555501D-08. 1 2 3 0.00165153 0.00000192 0.00000000 0.00000109 0.00000005 0.00000005 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 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 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 2.40860 2.65401 1.88101 2.35948 2.59486 2.76292 1.95049 2.81623 1.94254 1.93661 2.93737 2.94254 2.09801 2.10071 2.92444 2.92319 2.08840 2.93548 2.09333 2.08953 2.09016 2.09471 2.09037 2.09479 2.08968 2.94261 2.87964 2.09394 2.08466 2.08258 2.08637 1.90473 2.11877 2.01476 2.14955 1.96647 1.98114 1.93528 2.04171 1.90030 1.89032 1.89023 1.86835 1.86544 1.95382 1.91097 1.87401 1.92562 1.89681 1.90121 1.97852 1.91453 1.86408 1.95833 1.89442 1.84664 1.92931 1.95948 1.93739 1.86719 1.87978 1.88741 1.94086 1.93985 1.93661 1.88351 1.88112 1.87934 2.14971 2.15190 1.98145 1.96337 1.96238 1.88456 1.90747 1.86718 1.87411 1.92622 1.88979 1.93299 1.90493 1.90482 1.90475 2.12924 1.97074 2.18262 -0.00588 -3.11228 0.00526 -3.11998 -3.12107 0.03687 1.40650 -2.71415 -0.64985 -1.75156 0.41098 2.47528 0.68079 -1.52334 2.76629 -1.53727 2.54179 0.54824 -1.10652 3.03551 0.97390 3.02767 0.88651 -1.17510 1.00525 -1.13590 3.08568 2.87297 -1.22950 0.80491 -1.25606 0.92465 2.95907 0.74969 2.93040 -1.31837 -3.11293 1.08680 -1.02807 -0.98012 -3.06357 1.10474 1.10332 -0.98013 -3.09500 -1.02381 1.07502 -3.11744 3.10153 -1.08283 1.00790 1.02076 3.11959 -1.07287 2.92095 -0.23701 0.70542 -2.45254 -1.35751 1.76771 -3.11245 -1.02842 1.05939 0.97805 3.06207 -1.13330 -1.04585 1.03817 3.12598 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0.00005 0.00001 0.00000 0.00006 0.00003 -0.00001 -0.00003 -0.00006 -0.00003 0.00004 -0.00001 0.00000 -0.00009 -0.00004 -0.00008 0.00045 0.00042 0.00153 0.00162 0.00154 0.00100 0.00108 0.00101 0.00134 0.00132 0.00139 0.00154 0.00152 0.00159 -0.00104 -0.00099 -0.00092 -0.00096 -0.00091 -0.00085 -0.00107 -0.00102 -0.00095 -0.00136 -0.00136 -0.00139 -0.00144 -0.00145 -0.00147 -0.00127 -0.00127 -0.00130 -0.00062 -0.00071 -0.00063 -0.00061 -0.00070 -0.00062 -0.00064 -0.00073 -0.00065 -0.00023 -0.00023 -0.00025 -0.00017 -0.00017 -0.00020 -0.00027 -0.00027 -0.00029 -0.00141 -0.00138 -0.00163 -0.00159 -0.00155 -0.00152 -0.00019 -0.00016 -0.00018 -0.00030 -0.00028 -0.00029 -0.00034 -0.00031 -0.00033 0.00037 0.00028 0.00050 0.00041 0.00056 0.00047 -0.00001 0.00003 0.00001 0.00000 0.00000 -0.00003 -0.00002 0.00003 0.00003 0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00000 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00001 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0.00008 0.00007 0.00006 0.00008 0.00007 0.00060 0.00059 0.00067 0.00067 0.00060 0.00060 -0.00004 0.00006 0.00002 -0.00003 0.00004 -0.00006 -0.00001 0.00006 0.00005 0.00005 0.00003 -0.00006 -0.00004 0.00000 0.00002 -0.00002 0.00001 -0.00003 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00009 0.00001 0.00000 0.00001 0.00000 -0.00007 0.00002 -0.00004 0.00001 -0.00014 -0.00023 -0.00014 -0.00030 0.00001 -0.00002 0.00012 0.00015 0.00006 0.00000 0.00003 -0.00005 -0.00005 0.00015 -0.00009 0.00039 -0.00016 -0.00023 -0.00006 0.00000 0.00002 -0.00001 0.00009 -0.00002 0.00002 -0.00002 -0.00007 0.00001 -0.00005 0.00002 0.00001 0.00002 0.00000 0.00001 0.00002 -0.00003 0.00009 0.00012 -0.00024 0.00000 -0.00002 0.00004 -0.00002 0.00007 0.00001 0.00001 -0.00001 -0.00006 -0.00005 0.00008 -0.00002 0.00000 -0.00010 0.00005 0.00006 0.00060 0.00061 0.00162 0.00178 0.00175 0.00103 0.00119 0.00116 0.00242 0.00232 0.00249 0.00293 0.00283 0.00300 -0.00067 -0.00063 -0.00052 -0.00062 -0.00059 -0.00047 -0.00069 -0.00065 -0.00054 -0.00159 -0.00155 -0.00155 -0.00170 -0.00165 -0.00165 -0.00149 -0.00144 -0.00144 -0.00009 -0.00017 -0.00014 -0.00008 -0.00016 -0.00013 -0.00013 -0.00020 -0.00017 -0.00009 -0.00010 -0.00013 -0.00008 -0.00010 -0.00012 -0.00018 -0.00020 -0.00022 -0.00201 -0.00202 -0.00236 -0.00236 -0.00234 -0.00235 -0.00003 0.00002 0.00000 -0.00024 -0.00019 -0.00022 -0.00028 -0.00023 -0.00025 0.00097 0.00087 0.00117 0.00107 0.00117 0.00107 2.40856 2.65408 1.88103 2.35945 2.59490 2.76286 1.95048 2.81629 1.94259 1.93666 2.93740 2.94248 2.09797 2.10071 2.92446 2.92317 2.08841 2.93545 2.09335 2.08954 2.09018 2.09471 2.09036 2.09479 2.08968 2.94259 2.87973 2.09395 2.08466 2.08259 2.08637 1.90466 2.11879 2.01471 2.14956 1.96633 1.98091 1.93514 2.04141 1.90031 1.89029 1.89035 1.86850 1.86551 1.95382 1.91100 1.87396 1.92557 1.89696 1.90113 1.97891 1.91436 1.86385 1.95828 1.89441 1.84666 1.92930 1.95957 1.93737 1.86721 1.87976 1.88734 1.94086 1.93979 1.93663 1.88352 1.88113 1.87934 2.14972 2.15192 1.98142 1.96347 1.96250 1.88432 1.90747 1.86716 1.87415 1.92620 1.88986 1.93301 1.90495 1.90481 1.90468 2.12919 1.97082 2.18259 -0.00588 -3.11238 0.00532 -3.11992 -3.12047 0.03747 1.40812 -2.71237 -0.64811 -1.75052 0.41217 2.47644 0.68320 -1.52102 2.76879 -1.53434 2.54462 0.55124 -1.10719 3.03487 0.97338 3.02704 0.88592 -1.17557 1.00456 -1.13656 3.08514 2.87138 -1.23105 0.80336 -1.25775 0.92301 2.95742 0.74820 2.92896 -1.31981 -3.11302 1.08663 -1.02821 -0.98020 -3.06373 1.10461 1.10320 -0.98033 -3.09517 -1.02390 1.07492 -3.11757 3.10145 -1.08292 1.00778 1.02058 3.11939 -1.07310 2.91894 -0.23903 0.70306 -2.45491 -1.35985 1.76537 -3.11247 -1.02840 1.05938 0.97781 3.06188 -1.13352 -1.04613 1.03794 3.12573 -0.17906 2.99889 2.01440 -1.09083 -2.24931 0.92864 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000007 0.008653 0.001651 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.703624e-08 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 1 2 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 12 12 12 13 13 13 11 14 32 14 11 12 26 8 27 28 7 8 15 16 9 10 17 11 18 19 20 21 22 23 24 13 14 25 29 30 31 1.2746 1.4044 0.9954 1.2486 1.3731 1.4621 1.0322 1.4903 1.0279 1.0248 1.5544 1.5571 1.1102 1.1116 1.5475 1.5469 1.1051 1.5534 1.1077 1.1057 1.1061 1.1085 1.1062 1.1085 1.1058 1.5572 1.5238 1.1081 1.1032 1.1021 1.1041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 11 11 12 8 8 27 7 7 7 8 8 15 6 6 6 9 9 10 5 5 5 6 6 11 7 7 7 19 19 20 7 7 7 22 22 23 1 1 4 4 4 4 13 13 14 12 12 12 29 29 30 2 2 3 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 32 12 26 26 27 28 28 8 15 16 15 16 16 9 10 17 10 17 17 6 11 18 11 18 18 19 20 21 20 21 21 22 23 24 23 24 24 4 8 8 13 14 25 14 25 25 29 30 31 30 31 31 3 12 12 109.1329 121.3966 115.437 123.1603 112.6704 113.5109 110.8832 116.9815 108.8791 108.3072 108.302 107.0486 106.8821 111.9456 109.4903 107.3729 110.3297 108.6792 108.9315 113.3606 109.6943 106.8038 112.2042 108.542 105.8047 110.5411 112.27 111.0042 106.9823 107.7035 108.1408 111.2029 111.145 110.9593 107.9169 107.78 107.6783 123.1694 123.2949 113.5287 112.493 112.4362 107.9775 109.29 106.9816 107.3786 110.3642 108.2768 110.7523 109.1446 109.1381 109.134 121.9965 112.9148 125.0548 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 32 32 12 12 26 26 11 11 11 26 26 26 27 27 27 28 28 28 8 8 8 15 15 15 16 16 16 7 7 7 15 15 15 16 16 16 6 6 6 10 10 10 17 17 17 6 6 6 9 9 9 17 17 17 5 5 6 6 18 18 4 4 4 14 14 14 25 25 25 4 4 13 13 25 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 11 11 11 11 12 12 12 12 12 12 8 8 8 8 8 8 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 13 13 13 13 13 13 13 13 13 14 14 14 14 14 3 12 1 8 1 8 13 14 25 13 14 25 6 11 18 6 11 18 9 10 17 9 10 17 9 10 17 5 11 18 5 11 18 5 11 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 1 4 1 4 1 4 29 30 31 29 30 31 29 30 31 2 3 2 3 2 -0.337 -178.3206 0.3016 -178.7619 -178.8241 2.1123 80.5863 -155.5096 -37.2338 -100.3568 23.5474 141.8231 39.0061 -87.2809 158.4968 -88.0791 145.6339 31.4116 -63.3991 173.9217 55.8004 173.4724 50.7932 -67.3281 57.5968 -65.0824 176.7963 164.6091 -70.4454 46.118 -71.9667 52.9788 169.5422 42.9541 167.8996 -75.537 -178.3576 62.2693 -58.9041 -56.1567 -175.5298 63.2968 63.2158 -56.1573 -177.3307 -58.6601 61.5941 -178.6163 177.7044 -62.0415 57.7481 58.4851 178.7392 -61.4712 167.3581 -13.5797 40.4174 -140.5204 -77.7796 101.2826 -178.3301 -58.9243 60.6984 56.0381 175.4439 -64.9334 -59.9229 59.4829 179.1055 -10.3149 171.7741 115.3497 -62.5613 -128.9429 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.10789999999997 AuxInfo=1/0/N:9,10,13,6,7,12,8,11,14,5,4,1,2,3/E:(1,2)/CRV:8.3,9.3,12.1,14.1/rA:32O1OO1NNCCCCCC3CCC3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5s6;s7;s7;s1s4s8;s4;s12;s2s3s12;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s12;s4;s5;s5;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.560063 0.000000 4.451115 2.237704 0.000000 2.275319 2.715730 3.551773 0.000000 3.522623 4.336902 5.666812 2.820819 0.000000 2.809795 6.070993 6.673465 3.803728 2.535533 0.000000 3.078216 7.055158 7.434458 4.503505 3.883906 1.545322 0.000000 2.443555 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3.811597 0.000000 4.905763 8.801075 9.127003 6.456099 5.199847 2.788171 2.193922 4.269187 2.817254 1.094343 5.098296 7.527627 8.516713 8.468330 2.974654 2.636983 3.098213 4.537099 3.180823 3.824703 2.638632 1.769662 0.000000 4.682240 9.039067 9.097819 6.506503 5.986124 3.484185 2.181688 4.729587 2.753304 1.095861 5.161643 7.357260 8.184443 8.486869 3.684114 3.809183 2.520585 4.832491 2.557338 3.769166 3.097556 1.762413 1.764687 0.000000 2.309041 3.325552 2.657904 2.132632 4.719750 4.961880 5.297204 4.093365 6.159484 6.364373 2.560371 1.135441 2.195571 2.164873 4.805260 5.974275 4.485860 4.502522 6.636075 5.773045 7.047611 6.122133 7.212116 6.865461 0.000000 3.193799 2.452437 3.917295 1.023795 2.508198 4.133613 4.999993 2.652602 5.413467 6.380042 2.119730 2.141539 2.824956 2.742102 4.414680 4.753216 4.731088 2.850964 6.220739 4.724880 5.985458 6.480958 6.880595 7.110826 3.041849 0.000000 3.631093 4.320183 5.470143 3.189908 1.017575 2.715393 4.211933 2.082712 4.922151 5.162086 2.763444 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8.752662 9.606546 6.173789 5.510194 3.530967 2.195083 4.217875 1.105734 2.760201 4.850988 7.172469 7.383505 8.565001 4.354246 3.783992 2.536304 3.774032 0.000000 3.674746 7.369995 8.389733 4.843705 4.144598 2.871132 2.217125 2.922716 1.106063 3.518916 3.661191 5.938956 6.079944 7.284855 3.898613 3.181096 2.517060 2.182789 1.777765 0.000000 4.838426 8.267545 9.523381 5.896796 4.504056 2.826299 2.203031 3.555892 1.108470 2.826231 4.699020 7.145560 7.555353 8.369927 3.804493 2.573932 3.100933 3.126383 1.787956 1.793194 0.000000 4.310155 7.947547 8.728368 5.827826 5.227168 2.778095 2.203225 4.224003 3.511893 1.106174 4.627218 6.727859 7.627768 7.805847 2.461992 3.167713 2.518852 4.755535 3.777273 4.384064 3.848189 0.000000 5.159736 8.618051 9.731893 6.439735 5.177269 2.802278 2.204262 4.303597 2.817842 1.108515 5.211967 7.579955 8.379541 8.677078 3.026705 2.604810 3.104370 4.558542 3.131608 3.855121 2.651816 1.790777 0.000000 4.834360 9.047163 9.778068 6.652255 6.037631 3.506526 2.199867 4.827302 2.779151 1.105809 5.310911 7.563727 8.168079 8.827817 3.714148 3.804585 2.534270 4.969785 2.538948 3.787574 3.170234 1.787032 1.787766 0.000000 2.547688 3.206123 2.735193 2.089382 4.578719 4.947516 5.506568 4.114362 6.443538 6.564657 2.620120 1.108063 2.158802 2.135078 4.669242 5.918249 4.812317 4.701162 7.068812 6.068799 7.223702 6.273381 7.348875 7.166690 0.000000 3.211662 2.299694 3.950725 1.032154 2.062258 3.840981 4.992093 2.486163 5.607574 6.241155 2.041658 2.203157 3.184378 2.702210 3.910599 4.384609 4.862516 3.031366 6.557261 5.114350 6.003296 6.225600 6.639284 7.100764 2.983239 0.000000 4.077506 4.108731 5.986106 3.021583 1.027945 2.665595 4.202842 2.111519 4.934571 5.077931 2.952123 4.363567 5.506880 4.796957 2.637387 2.668035 4.581152 2.960667 6.002863 4.842275 4.950840 5.051986 5.117272 6.122093 4.745828 2.459590 0.000000 4.505232 4.804630 6.756037 3.492969 1.024810 3.028099 4.336204 2.118890 4.515411 5.442061 3.340660 4.923914 5.673071 5.511375 3.567826 2.792856 4.831263 2.287390 5.613759 4.182131 4.376721 5.746600 5.380214 6.385657 5.518788 2.834030 1.690545 0.000000 4.152213 3.929623 2.805711 3.455325 6.006963 6.785772 7.199109 5.621712 7.738478 8.473550 4.211866 2.199372 1.103156 2.729767 6.796147 7.706068 6.452225 5.796202 8.275224 7.064476 8.561985 8.384787 9.270896 8.952561 2.494560 4.130132 6.460082 6.733774 0.000000 2.816846 4.377151 4.061341 2.742732 5.022486 5.459256 5.682872 4.326942 6.057124 7.044376 3.000221 2.171547 1.102053 3.457474 5.674225 6.388951 4.944127 4.312565 6.551476 5.337232 6.913295 7.120549 7.838134 7.461179 2.459413 3.554051 5.638684 5.686451 1.796909 0.000000 4.057063 3.433575 3.433853 2.795389 4.930634 6.158856 6.735662 4.755073 7.041114 8.158044 3.675299 2.204999 1.104060 2.808465 6.384521 6.916503 6.202218 4.739925 7.706569 6.233247 7.718250 8.240865 8.803312 8.727943 3.088506 3.151782 5.559915 5.469891 1.798472 1.797529 0.000000 5.788913 0.995390 2.395216 3.632969 4.939981 6.799119 8.012210 5.662311 8.811732 9.075197 4.951533 3.300639 4.235936 1.969684 6.511787 7.297697 7.766467 6.285363 9.734437 8.351553 9.208705 8.795106 9.489448 9.965121 3.978413 3.254993 4.848077 5.580176 4.502215 5.209053 4.130302 0.000000 1.4265779 0.2781376 0.2599494 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= 171 171 171 171 171 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 7260 NPrTT= 36394 LenC2= 6575 LenP2D= 21577. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 2.92D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 170 170 170 170 170 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -687.643954537279 -687.581211802456 0.062742734823 -687.904197544503 -0.322985742047 -687.837122337317 0.067075207187 -688.029707350580 -0.192585013263 -688.075229083029 -0.045521732450 -688.075514204844 -0.000285121815 -688.075901181039 -0.000386976195 -688.075920441748 -0.000019260709 -688.075921947272 -0.000001505525 -688.075910577628 0.000011369645 -688.075910787996 -0.000000210368 -688.075910756466 0.000000031530 -688.075910869739 -0.000000113273 -688.075910885798 -0.000000016059 -688.075910886181 -0.000000000383 -688.075910886198 -0.000000000017 -688.075910886213 -0.000000000015 -688.075910886 18 6.853386855860e+02 -3.501541683701e+03 1.181476635414e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199858. IVT= 113654 IEndB= 113654 NGot= 402653184 MDV= 281225855 LenX= 281225855 LenY= 281194438 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.14659315e-01 -6.73404535e-01 1.44024770e+00 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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.016479473 0.028276213 -0.063543178 -0.003360725 -0.013782836 0.028525295 0.032827909 0.002295519 -0.063167428 0.000228755 0.001205393 -0.002867316 0.002680207 0.007451712 0.005420700 0.000844131 0.005181687 -0.005729136 0.003432338 0.004165388 -0.005956296 0.000678637 -0.002824377 0.006644134 0.000440662 0.003513126 0.000112409 0.000903078 0.004285205 -0.003680485 0.022359707 -0.019038306 0.057924546 -0.006397681 -0.000978004 -0.013616833 0.003131074 0.011323742 0.005509193 -0.028281347 0.006490154 0.035130518 0.002009404 0.000819201 0.000935353 -0.001456432 -0.000602197 0.004203184 -0.006330754 -0.007375430 0.003306238 0.003751286 -0.009396430 -0.008100834 -0.002509859 0.005872023 -0.001088913 0.003663443 0.002193973 0.005539811 -0.005298996 -0.006250390 0.002406238 0.002877256 -0.002441256 -0.005236013 -0.004878666 -0.006252256 0.004085936 -0.003689480 0.006013610 -0.000648205 0.003313202 -0.009629845 0.017160015 -0.005969075 -0.003743849 -0.000842323 0.005302179 -0.005838021 -0.009802764 -0.004665093 -0.002362201 0.011274665 0.003735036 0.000856155 -0.003079228 -0.003634991 0.001184365 -0.000939912 0.001276505 -0.003960645 0.002936163 -0.000502236 0.003348580 -0.002815533 0.063543178 0.014322068 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -688.092898086825 -688.092927494815 -0.000029407990 -688.092927323193 0.000000171622 -688.092927609250 -0.000000286057 -688.092927660668 -0.000000051418 -688.092927665906 -0.000000005238 -688.092927666392 -0.000000000486 -688.092927666461 -0.000000000068 -688.092927666469 -0.000000000009 -688.092927666 9 6.847772862834e+02 -3.484096693696e+03 1.173143674236e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199858. IVT= 113654 IEndB= 113654 NGot= 402653184 MDV= 281225855 LenX= 281225855 LenY= 281194438 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= 15576 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 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 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0.27257 0.51032 0.29314 0.51112 0.27401 0.50365 0.21594 0.46528 0.14085 0.49896 0.21833 0.50051 0.21242 0.50788 0.25176 0.50749 0.23069 0.50937 0.27675 0.47088 0.14261 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 O O O N N C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.287919 -0.430645 -0.225163 -0.393774 -0.635995 -0.399903 -0.045494 -0.241948 -0.719897 -0.716304 0.206799 -0.110958 -0.675399 0.160682 0.198967 0.191019 0.279215 0.243367 0.219196 0.212788 0.197473 0.215852 0.196539 0.214870 0.280412 0.393869 0.282711 0.287067 0.240364 0.261821 0.213881 0.386509 0.00000 -3.93719486e-01 -1.49067640e+00 1.10544965e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0007 -3.7889 2.8098 4.8221 -90.2170 -80.5727 -85.2364 -1.8926 3.1526 0.5665 -4.8750 4.7693 0.1057 -1.8926 3.1526 0.5665 -15.8569 -62.8314 -24.3143 27.3124 -41.7829 26.0087 -2.1206 -18.1815 -3.9334 5.6499 -4854.0633 -655.4950 -426.9367 -36.0034 217.4836 92.4223 17.7691 44.3871 14.1933 -739.0422 -872.9681 -185.9676 -9.0440 6.2649 59.9072 0 -688.0929277 5.116E-9 1.214E-5 -3.6244487,3.5458924,0.0785564,-1.4070677,2.3438925,0.4211574 C01 [X(C9H18N2O3)] -0.3937195 -1.4906764 1.1054496 @ -0.000001907 -0.000000330 -0.000003889 0.000007016 -0.000012925 0.000003288 -0.000014987 -0.000006512 0.000013591 0.000009298 0.000018981 -0.000043158 0.000029338 -0.000002790 0.000014226 -0.000003943 -0.000006092 -0.000010557 0.000015774 -0.000004626 0.000001387 -0.000006718 0.000025052 -0.000021105 -0.000004402 0.000001475 0.000004469 -0.000001328 -0.000001078 -0.000007024 -0.000012483 -0.000019113 0.000013219 -0.000025264 -0.000044604 -0.000000510 0.000027607 0.000045288 0.000013678 0.000017734 0.000013707 0.000008926 0.000000171 -0.000000029 0.000004194 -0.000003682 -0.000001335 -0.000001936 -0.000000086 0.000000362 0.000000597 -0.000002604 0.000000532 0.000002529 -0.000003561 -0.000004116 -0.000007670 -0.000003767 0.000001354 -0.000005119 -0.000000156 -0.000000681 -0.000002808 -0.000001459 -0.000007403 -0.000003136 0.000003369 -0.000001088 0.000001989 0.000001515 -0.000004110 -0.000004982 -0.000013705 0.000008843 0.000013321 0.000005478 0.000010240 0.000015358 -0.000001276 -0.000003032 -0.000003268 -0.000011309 -0.000000007 0.000003036 -0.000003347 -0.000006028 -0.000002617 -0.000003227 -0.000004910 0.000000826 -0.000006201 0.000004230 -0.000000765 0.000008113 0.000000744 0.000003912 184.10789999999997 AuxInfo=1/0/N:9,10,13,6,7,12,8,11,14,5,4,1,2,3/E:(1,2)/CRV:8.3,9.3,12.1,14.1/rA:32O1OO1NNCCCCCC3CCC3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5s6;s7;s7;s1s4s8;s4;s12;s2s3s12;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s12;s4;s5;s5;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000259321 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C9H18N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 184.10789999999997 0 1 AuxInfo=1/0/N:9,10,13,6,7,12,8,11,14,5,4,1,2,3/E:(1,2)/CRV:8.3,9.3,12.1,14.1/rA:32O1OO1NNCCCCCC3CCC3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5s6;s7;s7;s1s4s8;s4;s12;s2s3s12;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s12;s4;s5;s5;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29864.inp" -scrdir="/scratch/" chk=000259321-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000259321 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000593 0.000105 0.098652 0.030473 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -9.527444e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 938.0827882079 176 408 176 55 55 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 32 32 32 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 0 184.10789999999997 AuxInfo=1/0/N:9,10,13,6,7,12,8,11,14,5,4,1,2,3/E:(1,2)/CRV:8.3,9.3,12.1,14.1/rA:32O1OO1NNCCCCCC3CCC3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5s6;s7;s7;s1s4s8;s4;s12;s2s3s12;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s12;s4;s5;s5;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.831163 0.000000 5.176083 2.321580 0.000000 2.329195 2.640044 3.665977 0.000000 3.689510 4.105127 5.935673 2.626638 0.000000 2.991471 5.894205 7.143575 3.701534 2.546734 0.000000 3.111483 7.065883 8.000194 4.618324 3.947914 1.554389 0.000000 2.492246 4.716496 6.081100 2.449810 1.490282 1.557124 2.652739 0.000000 3.961811 7.840719 8.871224 5.326759 4.431980 2.570802 1.547548 3.203643 0.000000 4.323059 8.177390 9.070097 5.883808 5.072545 2.532480 1.546884 3.973395 2.539906 0.000000 1.274575 3.967242 4.840567 1.373140 2.488828 2.581827 3.282168 1.553388 4.041832 4.592124 0.000000 2.837953 2.441544 2.463058 1.462076 4.068592 4.962748 5.687495 3.837939 6.450187 6.894984 2.472846 0.000000 3.368003 3.484861 3.067983 2.510857 4.978658 5.827310 6.300449 4.587249 6.780281 7.640344 3.253058 1.557161 0.000000 4.268600 1.404443 1.248584 2.482013 4.696155 6.014069 6.947549 4.885696 7.772155 8.072806 3.738242 1.523841 2.512885 0.000000 3.076206 5.666954 6.814759 3.721544 2.885026 1.110220 2.183003 2.177836 3.517125 2.682719 2.750993 4.844707 5.930638 5.760296 0.000000 4.067606 6.441568 7.931951 4.469923 2.644496 1.111646 2.176559 2.162261 2.776798 2.792555 3.505469 5.828560 6.706434 6.760428 1.784703 0.000000 2.347043 6.807910 7.440240 4.278595 4.280836 2.159464 1.105134 2.846954 2.170646 2.173346 2.913714 5.124731 5.640023 6.477670 2.528951 3.072099 0.000000 2.883952 5.327384 6.653644 3.003637 2.098222 2.179164 2.800204 1.107742 2.780403 4.264897 2.139494 4.318675 4.719054 5.461564 3.080579 2.582936 3.023814 0.000000 4.525360 8.752662 9.606546 6.173789 5.510193 3.530967 2.195082 4.217875 1.105735 2.760200 4.850988 7.172468 7.383505 8.565001 4.354246 3.783992 2.536304 3.774031 0.000000 3.674747 7.369996 8.389733 4.843705 4.144598 2.871132 2.217124 2.922717 1.106062 3.518915 3.661191 5.938956 6.079944 7.284856 3.898613 3.181095 2.517059 2.182789 1.777764 0.000000 4.838426 8.267545 9.523381 5.896795 4.504055 2.826300 2.203030 3.555892 1.108470 2.826231 4.699020 7.145559 7.555353 8.369927 3.804493 2.573932 3.100933 3.126383 1.787956 1.793193 0.000000 4.310155 7.947547 8.728368 5.827826 5.227168 2.778094 2.203225 4.224003 3.511893 1.106174 4.627218 6.727859 7.627769 7.805847 2.461992 3.167713 2.518853 4.755535 3.777272 4.384064 3.848189 0.000000 5.159737 8.618051 9.731892 6.439735 5.177269 2.802277 2.204262 4.303597 2.817843 1.108514 5.211967 7.579955 8.379541 8.677078 3.026706 2.604810 3.104370 4.558542 3.131608 3.855121 2.651816 1.790777 0.000000 4.834360 9.047163 9.778068 6.652255 6.037631 3.506526 2.199867 4.827302 2.779151 1.105810 5.310911 7.563727 8.168079 8.827817 3.714148 3.804585 2.534271 4.969785 2.538948 3.787573 3.170234 1.787032 1.787766 0.000000 2.547687 3.206124 2.735193 2.089382 4.578719 4.947516 5.506568 4.114362 6.443538 6.564657 2.620119 1.108063 2.158802 2.135078 4.669242 5.918248 4.812317 4.701162 7.068811 6.068799 7.223701 6.273380 7.348875 7.166690 0.000000 3.211662 2.299695 3.950725 1.032154 2.062258 3.840981 4.992093 2.486163 5.607574 6.241155 2.041657 2.203157 3.184379 2.702210 3.910599 4.384608 4.862516 3.031366 6.557261 5.114350 6.003296 6.225600 6.639284 7.100763 2.983239 0.000000 4.077506 4.108732 5.986106 3.021583 1.027945 2.665595 4.202842 2.111519 4.934571 5.077930 2.952123 4.363567 5.506880 4.796957 2.637387 2.668034 4.581152 2.960667 6.002862 4.842275 4.950839 5.051986 5.117272 6.122093 4.745827 2.459590 0.000000 4.505233 4.804630 6.756037 3.492969 1.024810 3.028099 4.336203 2.118890 4.515411 5.442061 3.340660 4.923914 5.673072 5.511375 3.567827 2.792855 4.831263 2.287391 5.613759 4.182131 4.376721 5.746599 5.380214 6.385657 5.518788 2.834030 1.690544 0.000000 4.152213 3.929623 2.805711 3.455326 6.006963 6.785772 7.199110 5.621712 7.738478 8.473551 4.211867 2.199372 1.103156 2.729767 6.796147 7.706067 6.452225 5.796202 8.275223 7.064476 8.561984 8.384787 9.270896 8.952561 2.494560 4.130133 6.460082 6.733774 0.000000 2.816846 4.377151 4.061342 2.742732 5.022486 5.459257 5.682872 4.326942 6.057124 7.044376 3.000222 2.171547 1.102053 3.457474 5.674225 6.388951 4.944127 4.312565 6.551475 5.337233 6.913295 7.120549 7.838134 7.461179 2.459414 3.554051 5.638684 5.686451 1.796909 0.000000 4.057063 3.433576 3.433853 2.795389 4.930634 6.158856 6.735662 4.755073 7.041114 8.158044 3.675298 2.204999 1.104060 2.808465 6.384521 6.916502 6.202217 4.739925 7.706568 6.233247 7.718249 8.240865 8.803312 8.727943 3.088506 3.151782 5.559915 5.469891 1.798472 1.797528 0.000000 5.788913 0.995389 2.395216 3.632969 4.939981 6.799119 8.012210 5.662311 8.811732 9.075197 4.951532 3.300640 4.235936 1.969684 6.511786 7.297696 7.766467 6.285363 9.734436 8.351553 9.208705 8.795106 9.489447 9.965121 3.978413 3.254992 4.848077 5.580176 4.502215 5.209053 4.130302 0.000000 C9H18N2O3 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 0 184.10789999999997 AuxInfo=1/0/N:9,10,13,6,7,12,8,11,14,5,4,1,2,3/E:(1,2)/CRV:8.3,9.3,12.1,14.1/rA:32O1OO1NNCCCCCC3CCC3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5s6;s7;s7;s1s4s8;s4;s12;s2s3s12;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s12;s4;s5;s5;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4265776 0.2781376 0.2599494 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= 7260 NPrTT= 36394 LenC2= 6575 LenP2D= 21577. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 2.92D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 170 170 170 170 170 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -687.665316638857 -687.787871409541 -0.122554770684 -687.829588445569 -0.041717036029 -687.311209633098 0.518378812471 -688.060009073432 -0.748799440335 -688.086512875626 -0.026503802193 -688.092009767805 -0.005496892179 -688.092875468837 -0.000865701032 -688.092900901629 -0.000025432792 -688.092906702634 -0.000005801005 -688.092921601677 -0.000014899043 -688.092921821957 -0.000000220280 -688.092921854518 -0.000000032561 -688.092921919013 -0.000000064495 -688.092921923908 -0.000000004896 -688.092921924642 -0.000000000734 -688.092921924680 -0.000000000038 -688.092921924679 0.000000000001 -688.092921925 18 6.847773260152e+02 -3.484096582124e+03 1.173143545977e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200154. IVT= 113950 IEndB= 113950 NGot= 402653184 MDV= 281225559 LenX= 281225559 LenY= 281194142 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= 15576 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124095590. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 6.72D-15 1.01D-09 XBig12= 1.51D+02 5.64D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 6.72D-15 1.01D-09 XBig12= 7.58D+01 2.74D+00. 96 vectors produced by pass 2 Test12= 6.72D-15 1.01D-09 XBig12= 1.11D-01 6.75D-02. 96 vectors produced by pass 3 Test12= 6.72D-15 1.01D-09 XBig12= 6.62D-05 6.80D-04. 49 vectors produced by pass 4 Test12= 6.72D-15 1.01D-09 XBig12= 5.00D-09 7.93D-06. 4 vectors produced by pass 5 Test12= 6.72D-15 1.01D-09 XBig12= 4.95D-13 6.60D-08. 1 vectors produced by pass 6 Test12= 6.72D-15 1.01D-09 XBig12= 2.14D-16 1.48D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 438 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 153.196 -2.854 117.196 1.744 2.274 97.166 218.975 -6.216 213.082 8.562 18.346 157.551 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1430.100S 2018-02-21T05:18:17.000+01:00 -18.82404 -18.77647 -18.72389 -14.01395 -13.99610 -10.04804 -9.98889 -9.96230 -9.94319 -9.89395 -9.89366 -9.88887 -9.87565 -9.87353 -1.02853 -0.94810 -0.93699 -0.84546 -0.81774 -0.72089 -0.71190 -0.65216 -0.62060 -0.60586 -0.58435 -0.55056 -0.51410 -0.49811 -0.49126 -0.46023 -0.43298 -0.42546 -0.41790 -0.40485 -0.39946 -0.39315 -0.37923 -0.37195 -0.35888 -0.35044 -0.34232 -0.33563 -0.33116 -0.32755 -0.32090 -0.31192 -0.30237 -0.28733 -0.28564 -0.27642 -0.26951 -0.24593 -0.21516 -0.21110 -0.18534 -0.06144 -0.01712 0.02520 0.05081 0.08607 0.09901 0.10121 0.10979 0.11554 0.11768 0.12394 0.12786 0.13468 0.14280 0.15406 0.15521 0.16147 0.16499 0.16787 0.17688 0.17935 0.18688 0.19458 0.20106 0.21035 0.21550 0.21926 0.22490 0.23565 0.23918 0.24749 0.25738 0.27758 0.28596 0.29369 0.30394 0.31400 0.32309 0.32461 0.33724 0.34793 0.35417 0.36098 0.36649 0.37692 0.38586 0.39974 0.40675 0.41076 0.43093 0.44276 0.46487 0.46604 0.47651 0.49126 0.50504 0.50775 0.53282 0.53792 0.54831 0.57415 0.58172 0.59962 0.62702 0.65442 0.66629 0.70046 0.72047 0.74196 0.75313 0.78638 0.81458 0.82481 0.83509 0.85674 0.87608 0.89187 0.92063 0.93075 0.95573 0.95908 0.96329 0.97263 0.98282 1.00592 1.02431 1.05897 1.06235 1.07689 1.09853 1.11335 1.13228 1.14041 1.14307 1.18385 1.20636 1.22177 1.26120 1.27352 1.30831 1.34824 1.40309 1.45922 1.52819 1.59161 1.68062 1.71991 22.37670 22.44384 22.52191 22.57876 22.61665 22.62258 22.64235 22.66767 22.68985 31.46910 31.52994 41.43698 41.52388 41.57700 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 O O O N N C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.287845 -0.430660 -0.225163 -0.393708 -0.635941 -0.399692 -0.045290 -0.242121 -0.719761 -0.716550 0.206570 -0.110853 -0.675413 0.160665 0.198916 0.190946 0.279155 0.243433 0.219148 0.212737 0.197433 0.215890 0.196566 0.214918 0.280422 0.393862 0.282702 0.287083 0.240354 0.261821 0.213867 0.386510 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 O O O N N C C C C C C C C C -0.287845 -0.044149 -0.225163 0.000153 -0.066156 -0.009829 0.233865 0.001312 -0.090443 -0.089176 0.206570 0.169569 0.040628 0.160665 0.00000 3.07656164e-01 1.76793671e+00 6.15925323e-01 1.53195816e+02 -2.85433806e+00 1.17196341e+02 1.74397530e+00 2.27439858e+00 9.71657456e+01 -19.9247 -7.2041 -1.9830 -0.0004 -0.0003 0.0003 13.9220 18.1851 33.3988 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -12.2793 17.5909 33.3471 48.7772 69.6579 90.6614 124.1010 149.6262 199.6590 210.4041 227.9941 241.2358 252.9749 261.1049 276.3631 301.6108 320.1855 367.5392 398.7918 414.0440 449.7529 496.4196 517.3257 546.9893 585.8526 613.2274 697.5746 710.9021 729.4922 783.7463 817.5683 841.5583 868.0537 902.3229 915.0355 921.1002 949.7453 956.5276 1007.4378 1041.3611 1065.3883 1078.9009 1092.0616 1109.6338 1139.1440 1161.6838 1168.4196 1179.7297 1190.4387 1215.3815 1272.3598 1282.4962 1299.6933 1305.9717 1330.0967 1334.8477 1353.4081 1358.7703 1376.4847 1377.9090 1392.2416 1451.9271 1458.3046 1465.8130 1472.9176 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