Gaussian 09 GINC-KIMIK2027 CBGUSER 000225493 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 242.18699999999984 0 1 AuxInfo=1/0/N:11,9,8,15,16,13,7,12,14,10,17,6,4,5,2,3,1/E:(15,16)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1/rA:32SO1O1OO1NCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s1;s7;s8;s6;s9;s10;s10;s12;s13;s14s15;s4s5s14;s7;s7;s8;s8;s9;s9;s6;s11;s11;s11;s12;s13;s15;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24098.inp" -scrdir="/scratch/" chk=000225493.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 000225493 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 32 16 16 16 16 14 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 4 4 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 2 3 6 7 17 32 17 10 24 8 18 19 9 20 21 11 22 23 12 13 25 26 27 14 28 15 29 16 17 16 30 31 1.444 1.4392 1.7388 1.7493 1.3787 0.9957 1.2093 1.4143 1.0305 1.532 1.1115 1.113 1.5366 1.1105 1.1127 1.5261 1.1076 1.1084 1.4077 1.4167 1.097 1.0965 1.0963 1.3999 1.0966 1.3917 1.0884 1.3979 1.487 1.4004 1.091 1.0909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 6 17 1 1 10 1 1 1 8 8 18 7 7 7 9 9 20 8 8 8 11 11 22 6 6 12 9 9 9 25 25 26 10 10 14 10 10 15 12 12 16 13 13 16 14 14 15 4 4 5 1 1 1 1 1 1 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 3 6 7 6 7 7 32 10 24 24 8 18 19 18 19 19 9 20 21 20 21 21 11 22 23 22 23 23 12 13 13 25 26 27 26 27 27 14 28 28 15 29 29 16 17 17 16 30 30 15 31 31 5 14 14 120.9499 102.2321 110.6577 108.8187 109.9762 102.2916 112.1476 125.9928 117.6577 115.1552 110.1469 111.7969 112.1692 109.5556 109.2987 103.6729 111.362 110.339 110.1594 109.3294 109.2641 106.2487 111.2747 110.0785 109.9428 109.7753 109.6684 105.9626 121.6259 118.6451 119.6904 111.7362 111.1312 111.8711 107.1893 107.3503 107.3078 118.9842 121.9818 118.9809 120.0279 120.1509 119.8212 121.6052 117.6615 120.7295 120.6724 119.7336 119.594 118.9967 120.1623 120.8364 119.2898 111.2201 129.4858 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 7 7 2 2 2 3 3 3 6 6 6 32 32 1 1 24 24 1 1 1 18 18 18 19 19 19 7 7 7 20 20 20 21 21 21 8 8 8 22 22 22 23 23 23 6 6 13 13 6 6 12 12 10 10 28 28 10 10 29 29 12 12 17 17 12 12 16 16 13 13 30 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 6 6 6 6 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 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 17 17 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 10 24 10 24 10 24 8 18 19 8 18 19 8 18 19 5 14 12 13 12 13 9 20 21 9 20 21 9 20 21 11 22 23 11 22 23 11 22 23 25 26 27 25 26 27 25 26 27 14 28 14 28 15 29 15 29 16 17 16 17 16 30 16 30 15 31 15 31 4 5 4 5 14 31 14 31 -168.7386 -1.8821 -39.7006 127.1559 76.636 -116.5075 79.0717 -42.9815 -158.9483 -57.1368 -179.1899 64.8433 -172.6346 65.3123 -50.6545 1.1618 -179.5189 -1.8276 -179.5594 -168.9711 13.2972 178.0487 -60.3479 56.6511 -58.581 63.0224 -179.9787 54.3838 175.9872 -67.0138 179.6015 57.6707 -58.6957 57.413 -64.5178 179.1158 -58.4806 179.5886 63.2221 60.0702 179.7514 -60.3258 -177.8232 -58.142 61.7808 -61.792 57.8892 177.812 -175.8988 6.7798 1.8097 -175.5117 176.727 -3.3503 -1.0498 178.873 -1.3627 177.9319 176.0401 -4.6653 -0.2082 179.7756 179.8688 -0.1474 0.1206 -179.1069 -179.1527 1.6199 158.0791 -22.6901 -22.6198 156.611 0.6749 179.897 -179.3089 -0.0868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 173 192 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= 9316 NPrTT= 46761 LenC2= 8184 LenP2D= 25921. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.54D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00042 0.00084 0.00313 0.00354 0.00394 0.00511 0.00831 0.01743 0.01846 0.01953 0.01966 0.01997 0.02039 0.02087 0.02117 0.02126 0.02151 0.02234 0.03713 0.03719 0.04221 0.04503 0.04836 0.04863 0.05051 0.05547 0.05566 0.06362 0.08078 0.08202 0.08553 0.08873 0.10445 0.11683 0.11706 0.11928 0.12084 0.13655 0.15002 0.15692 0.15969 0.15997 0.16003 0.16007 0.16011 0.16189 0.16420 0.19936 0.21116 0.21984 0.22039 0.22382 0.23135 0.23518 0.23635 0.23930 0.24963 0.25327 0.25678 0.27760 0.29203 0.29830 0.30866 0.32317 0.32350 0.32500 0.32617 0.32787 0.33020 0.33989 0.34078 0.34098 0.34127 0.34536 0.34714 0.34727 0.35182 0.40279 0.41477 0.42812 0.43473 0.44403 0.45797 0.45819 0.47169 0.48753 0.49585 0.62980 0.98248 0.99542 RFO step: Lambda=-5.55714769D-08. 1 2 3 0.00191930 0.00000207 0.00000000 0.00000162 0.00000011 0.00000011 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 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 D76 3.08440 3.07623 3.78805 3.64810 2.65232 1.87952 2.37081 2.68862 1.96583 2.88809 2.08187 2.08243 2.93275 2.09130 2.09124 2.91807 2.09418 2.09405 2.67921 2.69349 2.08930 2.08780 2.08928 2.66933 2.06794 2.66506 2.07342 2.68353 2.81340 2.66689 2.06885 2.06526 2.11676 1.85067 1.89597 1.92930 1.89095 1.74358 1.89796 2.00034 1.74124 1.96426 1.91874 1.79817 1.79860 1.99760 1.99166 1.93779 1.92928 1.91748 1.91660 1.91269 1.91035 1.87669 1.94737 1.91257 1.91108 1.91429 1.91367 1.86294 2.07467 2.12777 2.08013 1.93708 1.93840 1.93903 1.88297 1.88111 1.88285 2.09741 2.10759 2.07809 2.10017 2.08578 2.09721 2.10223 2.05240 2.12848 2.10155 2.08833 2.09315 2.08429 2.08403 2.11487 2.12269 1.96413 2.19636 -2.24857 -0.14637 0.07633 2.17853 2.06581 -2.11518 1.16311 -0.97327 -2.99044 -1.16790 2.97891 0.96174 3.09655 0.96017 -1.05700 0.00747 -3.13633 -1.25981 1.91977 3.04961 -0.05400 3.13181 -1.03836 1.02229 -1.13790 0.97512 3.03577 1.12144 -3.04873 -0.98808 -3.13772 1.02187 -1.01595 1.02960 -1.09399 -3.13180 -1.02449 3.13511 1.09729 1.03898 3.13364 -1.05375 -3.12161 -1.02695 1.06884 -1.08130 1.01336 3.10916 -3.09684 0.03002 0.00782 3.13468 3.07083 -0.06384 -0.03266 3.11586 0.01239 3.14139 -3.11471 0.01428 0.03745 -3.12366 -3.11111 0.01096 -0.00796 3.13627 -3.13639 0.00784 3.12531 -0.01861 -0.02908 3.11019 -0.01697 3.12194 -3.13899 -0.00008 -0.00003 0.00003 0.00009 -0.00002 -0.00003 -0.00001 -0.00002 -0.00005 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00003 0.00001 -0.00004 0.00001 0.00005 -0.00003 0.00000 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00013 0.00061 0.00002 -0.00011 -0.00002 0.00002 -0.00014 0.00001 -0.00010 -0.00001 0.00002 0.00004 0.00000 0.00002 -0.00002 -0.00003 0.00003 0.00008 0.00003 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00003 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00041 0.00026 0.00045 -0.00004 -0.00031 0.00000 0.00017 -0.00038 0.00006 0.00011 -0.00008 -0.00002 0.00017 -0.00006 -0.00014 0.00010 -0.00001 0.00001 0.00003 -0.00010 -0.00004 -0.00004 0.00000 0.00006 -0.00006 0.00006 -0.00003 -0.00002 0.00010 -0.00009 -0.00005 0.00002 0.00004 0.00000 0.00001 -0.00002 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0.00013 -0.00011 0.00010 -0.00013 -0.00002 0.00008 -0.00012 -0.00002 -0.00013 -0.00014 0.00010 0.00010 -0.00001 0.00003 -0.00011 -0.00007 0.00011 0.00009 0.00021 0.00019 0.00009 0.00004 0.00009 0.00005 -0.00008 0.00012 0.00132 -0.00006 -0.00010 -0.00001 0.00000 -0.00019 0.00004 -0.00004 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00002 -0.00001 0.00009 0.00006 0.00000 0.00000 0.00000 -0.00004 0.00001 -0.00003 0.00000 0.00001 0.00003 0.00001 0.00000 0.00000 -0.00002 -0.00040 0.00022 0.00048 -0.00001 -0.00033 0.00008 0.00005 -0.00057 -0.00004 0.00016 -0.00007 -0.00005 0.00010 -0.00001 -0.00014 0.00004 0.00004 0.00002 -0.00002 -0.00004 -0.00004 0.00001 0.00005 -0.00004 -0.00003 0.00004 -0.00003 -0.00002 0.00011 -0.00010 0.00006 -0.00001 0.00000 -0.00003 0.00001 -0.00002 0.00006 -0.00010 0.00004 0.00004 -0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00003 -0.00001 0.00002 -0.00001 0.00002 0.00001 -0.00003 -0.00139 -0.00178 -0.00137 -0.00175 -0.00137 -0.00176 0.00017 0.00001 0.00021 0.00003 -0.00013 0.00007 -0.00035 -0.00051 -0.00031 -0.00003 -0.00002 -0.00048 -0.00048 0.00024 0.00024 -0.00078 -0.00075 -0.00076 -0.00070 -0.00067 -0.00068 -0.00082 -0.00079 -0.00080 -0.00094 -0.00094 -0.00091 -0.00100 -0.00100 -0.00097 -0.00092 -0.00092 -0.00089 -0.00028 -0.00030 -0.00033 -0.00023 -0.00024 -0.00028 -0.00027 -0.00028 -0.00031 -0.00002 -0.00011 -0.00002 -0.00011 0.00003 0.00000 0.00003 -0.00001 0.00001 0.00001 0.00009 0.00010 -0.00003 -0.00004 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00010 0.00012 0.00011 0.00012 0.00001 0.00000 0.00003 0.00001 3.08432 3.07635 3.78937 3.64804 2.65222 1.87952 2.37081 2.68844 1.96587 2.88805 2.08187 2.08245 2.93274 2.09130 2.09127 2.91805 2.09420 2.09404 2.67930 2.69355 2.08930 2.08780 2.08928 2.66929 2.06795 2.66502 2.07342 2.68354 2.81344 2.66690 2.06885 2.06526 2.11674 1.85026 1.89618 1.92979 1.89094 1.74324 1.89804 2.00039 1.74067 1.96422 1.91891 1.79810 1.79855 1.99770 1.99165 1.93765 1.92932 1.91752 1.91662 1.91266 1.91030 1.87665 1.94738 1.91263 1.91104 1.91426 1.91371 1.86290 2.07465 2.12789 2.08003 1.93714 1.93838 1.93902 1.88294 1.88112 1.88283 2.09747 2.10749 2.07812 2.10022 2.08575 2.09720 2.10223 2.05241 2.12848 2.10156 2.08833 2.09312 2.08428 2.08405 2.11486 2.12271 1.96414 2.19633 -2.24996 -0.14815 0.07496 2.17677 2.06443 -2.11694 1.16328 -0.97326 -2.99023 -1.16786 2.97879 0.96181 3.09621 0.95967 -1.05731 0.00744 -3.13635 -1.26029 1.91929 3.04985 -0.05375 3.13103 -1.03911 1.02153 -1.13859 0.97445 3.03509 1.12062 -3.04952 -0.98888 -3.13866 1.02093 -1.01685 1.02860 -1.09499 -3.13278 -1.02541 3.13419 1.09640 1.03869 3.13334 -1.05408 -3.12184 -1.02720 1.06857 -1.08157 1.01308 3.10884 -3.09686 0.02990 0.00780 3.13457 3.07086 -0.06384 -0.03263 3.11585 0.01240 3.14140 -3.11462 0.01438 0.03743 -3.12370 -3.11110 0.01096 -0.00796 3.13628 -3.13640 0.00784 3.12541 -0.01849 -0.02898 3.11030 -0.01696 3.12194 -3.13896 -0.00007 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000013 0.006681 0.001920 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.951536e-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 R32 1 1 1 1 4 4 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 2 3 6 7 17 32 17 10 24 8 18 19 9 20 21 11 22 23 12 13 25 26 27 14 28 15 29 16 17 16 30 31 1.6322 1.6279 2.0045 1.9305 1.4035 0.9946 1.2546 1.4228 1.0403 1.5283 1.1017 1.102 1.5519 1.1067 1.1066 1.5442 1.1082 1.1081 1.4178 1.4253 1.1056 1.1048 1.1056 1.4125 1.0943 1.4103 1.0972 1.4201 1.4888 1.4113 1.0948 1.0929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 3 3 6 17 1 1 10 1 1 1 8 8 18 7 7 7 9 9 20 8 8 8 11 11 22 6 6 12 9 9 9 25 25 26 10 10 14 10 10 15 12 12 16 13 13 16 14 14 15 4 4 5 1 1 1 1 1 1 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 3 6 7 6 7 7 32 10 24 24 8 18 19 18 19 19 9 20 21 20 21 21 11 22 23 22 23 23 12 13 13 25 26 27 26 27 27 14 28 28 15 29 29 16 17 17 16 30 30 15 31 31 5 14 14 121.2814 106.0354 108.6309 110.5409 108.3436 99.8996 108.7452 114.6113 99.7657 112.5438 109.9359 103.0278 103.0523 114.454 114.1137 111.0273 110.5396 109.8635 109.813 109.5888 109.4549 107.5262 111.5761 109.5825 109.4966 109.681 109.6452 106.7384 118.8699 121.9125 119.1825 110.9868 111.062 111.0981 107.8863 107.7798 107.8791 120.173 120.756 119.0657 120.3311 119.5064 120.1613 120.449 117.5939 121.953 120.4098 119.6522 119.9286 119.421 119.406 121.1729 121.6212 112.5362 125.8424 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 7 7 2 2 2 3 3 3 6 6 6 32 32 1 1 24 24 1 1 1 18 18 18 19 19 19 7 7 7 20 20 20 21 21 21 8 8 8 22 22 22 23 23 23 6 6 13 13 6 6 12 12 10 10 28 28 10 10 29 29 12 12 17 17 12 12 16 16 13 13 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 6 6 6 6 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 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 17 17 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 10 24 10 24 10 24 8 18 19 8 18 19 8 18 19 5 14 12 13 12 13 9 20 21 9 20 21 9 20 21 11 22 23 11 22 23 11 22 23 25 26 27 25 26 27 25 26 27 14 28 14 28 15 29 15 29 16 17 16 17 16 30 16 30 15 31 15 31 4 5 4 5 14 31 14 -128.8335 -8.3866 4.3735 124.8204 118.3621 -121.191 66.6412 -55.7642 -171.3396 -66.9155 170.6791 55.1037 177.4193 55.014 -60.5615 0.4282 -179.6986 -72.1817 109.9948 174.7297 -3.0939 179.4395 -59.4938 58.5729 -65.1966 55.8701 173.9367 64.2538 -174.6795 -56.6128 -179.7784 58.5489 -58.2094 58.9919 -62.6809 -179.4391 -58.6989 179.6283 62.87 59.5291 179.5441 -60.3756 -178.8551 -58.8401 61.2402 -61.9537 58.0613 178.1416 -177.4359 1.7198 0.4481 179.6037 175.9454 -3.6575 -1.8715 178.5255 0.7101 179.9883 -178.4598 0.8184 2.146 -178.9723 -178.2536 0.6281 -0.4558 179.6951 -179.7019 0.4491 179.0671 -1.0661 -1.6663 178.2005 -0.9723 178.874 -179.8509 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 242.18699999999984 AuxInfo=1/0/N:11,9,8,15,16,13,7,12,14,10,17,6,4,5,2,3,1/E:(15,16)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1/rA:32SO1O1OO1NCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s1;s7;s8;s6;s9;s10;s10;s12;s13;s14s15;s4s5s14;s7;s7;s8;s8;s9;s9;s6;s11;s11;s11;s12;s13;s15;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.443982 0.000000 1.439158 2.508738 0.000000 6.683743 8.052161 6.090609 0.000000 5.396513 6.836394 4.729234 2.234888 0.000000 1.738819 2.484456 2.590195 6.045457 5.286531 0.000000 1.749250 2.631947 2.617466 6.792191 5.198289 2.716323 0.000000 2.693107 3.304674 3.074367 7.574220 5.681032 4.099841 1.531976 0.000000 4.086641 4.695263 4.500047 8.061499 6.062533 5.242406 2.534357 1.536581 0.000000 2.813246 3.839207 3.158005 4.763853 4.343628 1.414329 3.461820 4.836875 5.809306 0.000000 5.219142 5.688336 5.405816 9.092241 6.961072 6.576016 3.889650 2.528187 1.526092 7.176902 0.000000 3.181469 4.499163 3.003645 3.618607 2.952514 2.463756 3.554915 4.672120 5.537262 1.407735 6.799586 0.000000 4.090091 4.890555 4.526416 4.962642 5.115865 2.434857 4.685776 6.138349 7.009925 1.416725 8.437687 2.442233 0.000000 4.580039 5.890516 4.307006 2.365649 2.441425 3.726639 4.795486 5.855974 6.529100 2.418957 7.766795 1.399912 2.788086 0.000000 5.244513 6.189094 5.463850 4.131946 4.825375 3.710670 5.679709 7.070889 7.808806 2.432514 9.223093 2.810561 1.391668 2.411014 0.000000 5.457677 6.625043 5.389134 2.745268 3.632661 4.227694 5.736656 6.960969 7.605874 2.815083 8.931837 2.442326 2.426122 1.397890 1.400360 0.000000 5.416375 6.819105 4.863825 1.378745 1.209296 4.932501 5.436187 6.196499 6.707148 3.765474 7.762954 2.470584 4.274730 1.487012 3.782988 2.507918 0.000000 2.395637 2.826064 3.567572 7.503373 6.035611 2.983039 1.111462 2.173057 2.766234 3.843993 4.180765 4.220151 4.848663 5.404423 5.908904 6.155769 6.181426 0.000000 2.401629 3.558409 2.964255 5.905717 4.308398 2.859530 1.112963 2.170861 2.729405 3.131214 4.159139 2.944513 4.307454 4.005210 5.088048 4.972685 4.554345 1.748954 0.000000 2.905462 3.012487 3.399932 8.532426 6.687919 4.466667 2.182351 1.110460 2.173426 5.437861 2.748881 5.459844 6.716092 6.730722 7.774054 7.792251 7.160557 2.536858 3.097479 0.000000 2.870868 3.677572 2.690595 7.137538 5.153605 4.358438 2.181710 1.112659 2.174219 4.932493 2.757287 4.513368 6.315382 5.640437 7.149672 6.872778 5.784286 3.099727 2.559440 1.778362 0.000000 4.404710 4.814494 5.112412 8.656133 6.781425 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 H 1S|2S|19 H 1S|2S|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 0.74091 1.22757 0.97486 1.00691 1.15598 0.38146 1.79862 1.80016 1.80023 0.20851 0.20836 0.20745 0.73176 0.74807 0.75613 0.37645 0.40200 0.26149 1.13253 0.85904 0.95663 1.02489 1.13100 1.22116 1.06241 0.39323 0.43953 0.35217 1.13252 0.85904 0.95700 1.02855 1.17163 1.11907 1.12609 0.40947 0.36502 0.36994 1.13230 0.85945 0.94861 0.88038 1.10245 1.26498 1.10010 0.31334 0.51778 0.31859 1.13244 0.85923 0.97201 0.83872 1.22214 1.02432 1.16568 0.36183 0.36146 0.28272 1.15917 0.83105 0.79874 0.87627 0.97642 1.17572 0.95643 0.24463 0.48842 0.30814 1.17417 0.81406 0.72364 0.73979 0.92845 0.87550 0.92503 0.18810 0.12039 0.15168 1.17426 0.81425 0.72141 0.62360 0.88370 0.90138 0.88431 0.10386 0.12119 0.09657 1.17428 0.81429 0.72499 0.60474 0.89588 0.87647 0.88964 0.11270 0.13582 0.10536 1.17440 0.81406 0.76872 0.26723 0.82227 0.81275 0.93736 -0.09425 0.10582 -0.20787 1.17422 0.81436 0.72600 0.67896 0.89834 0.92046 0.90344 0.17828 0.21672 0.18675 1.17427 0.81394 0.74525 0.57286 0.90671 0.83134 0.91401 0.19872 0.21271 0.14562 1.17432 0.81411 0.75051 0.53733 0.89829 0.81332 0.92814 0.14555 0.20918 0.16572 1.17431 0.81391 0.75699 0.42577 0.91605 0.82949 0.88505 -0.12901 0.12420 -0.08434 1.17439 0.81412 0.75729 0.50478 0.89830 0.79416 0.92941 0.07398 0.20891 0.02613 1.17434 0.81404 0.75132 0.55650 0.91422 0.80284 0.91512 0.18631 0.20935 0.04671 1.17456 0.81380 0.80857 0.20970 0.79795 0.73820 0.94344 0.09442 0.17720 0.14968 0.49804 0.22094 0.49780 0.21450 0.50917 0.26064 0.50645 0.25054 0.51407 0.28881 0.51308 0.28186 0.47981 0.16110 0.51339 0.26462 0.51409 0.26091 0.51386 0.26878 0.50496 0.19454 0.51784 0.25034 0.51720 0.24763 0.51249 0.21180 0.47052 0.14732 0.1265 4.3721 -0.5256 4.4054 -96.3941 -116.2033 -102.3395 -5.6865 -5.5786 -6.0043 8.5849 -11.2244 2.6395 -5.6865 -5.5786 -6.0043 146.4975 -30.3238 31.6569 61.4125 24.3380 75.8019 97.8491 4.4807 26.5035 8.7034 -4935.5282 -694.0054 -1775.9718 -268.9583 122.3038 -299.1537 -118.8997 140.9835 -158.0613 -967.2147 -1072.1112 -438.3913 -94.8831 10.3827 -98.8779 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 0 242.18699999999984 AuxInfo=1/0/N:11,9,8,15,16,13,7,12,14,10,17,6,4,5,2,3,1/E:(15,16)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1/rA:32SO1O1OO1NCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s1;s7;s8;s6;s9;s10;s10;s12;s13;s14s15;s4s5s14;s7;s7;s8;s8;s9;s9;s6;s11;s11;s11;s12;s13;s15;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.632195 0.000000 1.627871 2.841351 0.000000 6.948835 8.411406 6.190121 0.000000 5.716367 7.320493 5.099530 2.321711 0.000000 2.004549 2.913731 2.993008 6.120342 5.169603 0.000000 1.930490 2.898984 2.890466 7.485968 5.737754 3.012575 0.000000 2.841570 3.396055 3.390519 8.514766 6.683620 4.410327 1.528314 0.000000 4.258973 4.820387 4.805174 9.260990 7.203728 5.536427 2.531527 1.551945 0.000000 2.901367 3.996070 3.178457 4.859077 4.304479 1.422759 4.025639 5.370077 6.497630 0.000000 5.398035 5.749827 5.735173 10.436409 8.379232 6.908164 3.908303 2.560383 1.544178 7.847518 0.000000 3.483393 4.904556 3.331985 3.698775 2.887355 2.445852 4.163655 5.439782 6.392369 1.417779 7.732682 0.000000 3.919111 4.664996 4.066686 5.045764 5.126364 2.489943 5.323251 6.610244 7.827305 1.425334 9.134999 2.452007 0.000000 4.760977 6.144784 4.300244 2.405860 2.444967 3.742454 5.514574 6.707662 7.635053 2.453268 8.921181 1.412546 2.822837 0.000000 5.097097 5.965408 4.907277 4.191152 4.887613 3.771346 6.436808 7.692347 8.872473 2.459818 10.164514 2.829182 1.410288 2.444815 0.000000 5.449619 6.606755 5.008508 2.779994 3.712940 4.266398 6.525342 7.741481 8.796657 2.844827 10.076366 2.458644 2.448559 1.420063 1.411258 0.000000 5.703359 7.221516 5.059858 1.403545 1.254578 4.925897 6.111343 7.169246 7.894048 3.794798 9.111261 2.481932 4.310960 1.488787 3.824830 2.543777 0.000000 2.428857 2.994619 3.748989 8.040105 6.330965 2.998132 1.101681 2.223383 2.879264 4.228907 4.307110 4.561615 5.472918 5.963860 6.684656 6.901209 6.659161 0.000000 2.429408 3.757887 2.981128 6.632664 4.746672 3.055913 1.101975 2.219509 2.866963 3.766699 4.294343 3.548519 5.163632 4.829120 6.114409 5.985362 5.239472 1.816387 0.000000 3.004314 2.983154 3.737937 9.327375 7.620209 4.700464 2.170213 1.106668 2.187438 5.790086 2.794768 6.092921 6.905611 7.392114 8.081555 8.300437 7.999714 2.547391 3.118271 0.000000 2.994851 3.727245 2.970059 8.160892 6.385536 4.728793 2.169543 1.106638 2.185685 5.458381 2.790328 5.382238 6.656923 6.519617 7.614325 7.560191 6.878502 3.119816 2.546100 1.785208 0.000000 4.565795 4.949568 5.419232 9.756756 7.702078 5.596632 2.761989 2.188490 1.108194 6.695872 2.182938 6.711490 8.013857 8.020629 9.136701 9.149147 8.362791 2.662424 3.200057 2.538159 3.100139 0.000000 4.555745 5.425678 4.919510 8.648639 6.484188 5.615701 2.757893 2.187327 1.108123 6.407462 2.182424 6.071405 7.796516 7.222950 8.722821 8.481094 7.297631 3.209130 2.643775 3.100531 2.536067 1.778588 0.000000 2.409936 2.693784 3.568468 6.913137 6.146693 1.040273 3.605794 4.906866 6.084590 2.059438 7.405319 3.334808 2.587730 4.508131 3.988067 4.774219 5.801917 3.397909 3.884957 4.978030 5.307925 6.042701 6.311721 0.000000 5.512071 5.980788 5.529646 10.177792 8.169559 7.146736 4.229705 2.818138 2.197675 7.940054 1.105609 7.723221 9.201224 8.811226 10.138006 9.969300 8.912611 4.857025 4.500345 3.151453 2.593521 3.108038 2.547596 7.707594 0.000000 6.358934 6.749790 6.728086 11.060048 8.907818 7.732500 4.723030 3.525820 2.198029 8.670396 1.104817 8.477129 10.000787 9.647303 11.011922 10.861048 9.735435 5.006986 4.989226 3.812040 3.804242 2.528859 2.523340 8.256061 1.786982 0.000000 5.529072 5.560463 5.989612 11.143528 9.173778 7.138514 4.238305 2.826583 2.199078 8.182424 1.105602 8.243881 9.394464 9.484685 10.505152 10.552492 9.812179 4.517656 4.853894 2.607674 3.157945 2.545198 3.108504 7.495284 1.786406 1.786895 0.000000 3.357223 4.916281 3.251112 4.038962 2.549999 2.681986 3.532712 4.762411 5.543266 2.189614 6.894568 1.094307 3.451800 2.166723 3.923173 3.442463 2.658722 4.003988 2.721264 5.550885 4.720706 5.888954 5.112505 3.701595 6.895453 7.570491 7.496593 0.000000 4.090489 4.443114 4.466480 6.116438 6.201934 2.730428 5.635767 6.882527 8.161729 2.185392 9.438636 3.444860 1.097208 3.919900 2.178921 3.442385 5.407889 5.659931 5.675382 7.010375 7.011621 8.270717 8.266967 2.386199 9.565478 10.337517 9.576844 4.360001 0.000000 5.967247 6.656032 5.778298 4.837654 5.850581 4.656404 7.417882 8.653652 9.881103 3.449241 11.154527 3.923961 2.171447 3.438981 1.094789 2.175295 4.714704 7.627735 7.159490 8.970857 8.572034 10.129583 9.774544 4.692228 11.123986 12.026734 11.446344 5.017943 2.503218 0.000000 6.492069 7.655011 5.924075 2.416029 4.015648 5.358924 7.544903 8.721334 9.748172 3.937592 10.999541 3.442430 3.445057 2.176006 2.186953 1.092889 2.762158 7.955042 6.951734 9.311251 8.476027 10.138509 9.375514 5.853019 10.837225 11.767507 11.512961 4.333528 4.353665 2.523212 0.000000 7.597960 9.118642 6.783764 0.994601 2.384316 6.878969 7.958489 8.905091 9.529885 5.691108 10.650287 4.433533 5.990530 3.260306 5.181481 3.770967 1.963769 8.551450 7.034252 9.783528 8.508207 10.062233 8.828378 7.727637 10.347026 11.206124 11.426460 4.579809 7.071576 5.828624 3.378705 0.000000 0.6264563 0.1972876 0.1593194 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= 203 203 203 203 203 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 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= 9316 NPrTT= 46761 LenC2= 7945 LenP2D= 24878. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 7.59D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 201 201 201 201 201 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1179.92488908407 -1179.85150027698 0.073388807097 -1180.38930618477 -0.537805907796 -1180.42653102684 -0.037224842062 -1180.58493287711 -0.158401850275 -1180.59505018281 -0.010117305695 -1180.59781887905 -0.002768696248 -1180.59826020889 -0.000441329837 -1180.59829258873 -0.000032379834 -1180.59829447390 -0.000001885174 -1180.59835233015 -0.000057856248 -1180.59835188199 0.000000448161 -1180.59835256418 -0.000000682194 -1180.59835262876 -0.000000064578 -1180.59835264008 -0.000000011323 -1180.59835264076 -0.000000000683 -1180.59835264075 0.000000000016 -1180.59835264077 -0.000000000023 -1180.59835264 18 1.177680545201e+03 -5.502073804306e+03 1.779581053478e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 939524096 MDV= 703135479 LenX= 703135479 LenY= 703091774 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.97807958e-02 1.72013182e+00 -2.06769623e-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 16 8 8 8 8 7 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 0.043133954 0.128848697 -0.016120064 -0.118945171 -0.059124850 -0.134361694 0.070798263 -0.127351072 0.128218721 0.031233048 0.002501625 -0.001994779 -0.056670283 -0.010636342 0.043974297 0.037723528 0.019223002 -0.024558659 -0.027544131 0.060937322 0.037022774 -0.003107566 -0.008476193 0.004765676 0.003028758 0.004090959 -0.001717836 -0.010991739 -0.001420432 -0.001634601 -0.003590157 0.001309502 0.004431466 -0.006604738 -0.002301488 0.005027276 -0.006406867 -0.003098309 -0.003362975 -0.001148988 -0.002546849 0.012355410 0.009419981 0.004432549 -0.002653962 0.012715889 0.005406422 -0.000916219 0.035633033 0.007433807 -0.034985071 0.003385510 -0.010860190 -0.005669817 0.003046362 -0.010594088 -0.003840696 0.001279642 0.001303173 -0.000095889 -0.000491256 0.002722742 -0.002164870 -0.000815328 0.000037658 -0.001191032 0.000795129 -0.000667794 0.000201805 -0.008724476 -0.003375843 0.006749525 0.003179624 -0.003763218 0.003163293 -0.002342760 0.004394950 0.002999119 -0.004128841 -0.002738623 -0.003969354 0.001467762 0.001924948 -0.001031907 -0.002273624 0.000516321 -0.005344341 0.001478700 0.001310048 -0.002044974 0.000467004 -0.000011239 0.000978776 -0.005000265 0.000572807 -0.002229399 0.134361694 0.033951044 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1180.68038340731 -1180.68057957335 -0.000196166049 -1180.68057385652 0.000005716833 -1180.68058070039 -0.000006843867 -1180.68070409639 -0.000123396007 -1180.68069950202 0.000004594376 -1180.68070447499 -0.000004972969 -1180.68070452726 -0.000000052273 -1180.68070462377 -0.000000096505 -1180.68070463029 -0.000000006518 -1180.68070463075 -0.000000000463 -1180.68070463086 -0.000000000108 -1180.68070463086 -0.000000000004 -1180.68070463 13 1.175885051503e+03 -5.374725792193e+03 1.717668908290e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 939524096 MDV= 703135479 LenX= 703135479 LenY= 703091774 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -88.289045 -18.817078 -18.774646 -18.772418 -18.771722 -14.044451 -10.045254 -9.968193 -9.962565 -9.942623 -9.934918 -9.930567 -9.929898 -9.929250 -9.921203 -9.913893 -9.894331 -7.881163 -5.901368 -5.899248 -5.897834 -1.022276 -0.973226 -0.941396 -0.884388 -0.856501 -0.790532 -0.757280 -0.714969 -0.700260 -0.684067 -0.630923 -0.617442 -0.574809 -0.558758 -0.552567 -0.541505 -0.497495 -0.460940 -0.459062 -0.455529 -0.444257 -0.430257 -0.419769 -0.410592 -0.406802 -0.405611 -0.401757 -0.398148 -0.384891 -0.362847 -0.355072 -0.349839 -0.345154 -0.336167 -0.330208 -0.322957 -0.311860 -0.301094 -0.283457 -0.280865 -0.273806 -0.252824 -0.248564 -0.247238 -0.242713 -0.241308 -0.213238 -0.122740 -0.098237 -0.056004 -0.040120 -0.015246 -0.003751 0.012877 0.033617 0.054077 0.072850 0.076325 0.088195 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22.243030 22.463785 22.471894 22.538702 22.564086 22.571947 22.621126 22.633821 22.642719 22.682345 22.757477 31.493576 41.407054 41.427116 41.453613 41.535953 191.547582 121.097904 29.116180 29.119023 29.119374 29.117167 22.047135 15.956843 15.956193 15.954989 15.953930 15.954886 15.953213 15.955477 15.954842 15.957635 15.959030 15.957634 18.405514 17.467306 17.474007 17.475931 2.507246 2.590954 2.848187 2.861903 1.855590 1.616832 1.471824 1.667287 1.680817 1.653245 2.006234 1.745379 1.771422 1.888091 1.636786 1.263039 1.488998 1.575123 1.387696 1.052591 1.631670 1.944534 1.938343 1.788662 1.496961 1.493272 1.279448 1.351350 1.994950 1.217592 1.901845 1.285478 1.461057 1.117370 1.749942 1.359601 1.198282 1.045547 2.165331 1.628170 2.025311 1.669419 2.024481 2.157790 2.269866 2.461734 1.761062 2.765417 1.859313 2.717962 1.924223 2.687279 2.103761 2.687472 1.590300 1.261248 1.253357 0.980285 1.357078 1.760102 1.202781 1.121426 1.246158 1.262402 1.983077 1.144300 1.806136 1.332248 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57.390531 57.371232 57.397962 57.382296 80.068505 105.857235 105.854937 105.853688 105.841408 495.297331 1.175885051503D+03 PT6078.700S Sat Dec 9 22:50:46 2017 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 S O O O O N 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 1.213089 -0.572595 -0.538339 -0.437990 -0.220558 -0.814979 -0.640799 -0.324541 -0.334167 0.599504 -0.697520 -0.515436 -0.436476 0.287602 -0.181461 -0.370751 0.092495 0.281018 0.287699 0.230190 0.243004 0.197121 0.205058 0.359095 0.221996 0.225005 0.217366 0.300500 0.231824 0.235170 0.275711 0.382167 0.00000 -14.04445 -10.04525 -9.96819 -9.96257 -9.94262 -9.93492 -9.93057 -9.92990 -9.92925 -9.92120 -9.91389 -9.89433 -7.88116 -5.90137 -5.89925 -5.89783 -1.02228 -0.97323 -0.94140 -0.88439 -0.85650 -0.79053 -0.75728 -0.71497 -0.70026 -0.68407 -0.63092 -0.61744 -0.57481 -0.55876 -0.55257 -0.54151 -0.49749 -0.46094 -0.45906 -0.45553 -0.44426 -0.43026 -0.41977 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187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 -88.28904 -18.81708 -18.77465 -18.77242 -18.77172 -14.04445 -10.04525 -9.96819 -9.96257 -9.94262 -9.93492 -9.93057 -9.92990 -9.92925 -9.92120 -9.91389 -9.89433 -7.88116 -5.90137 -5.89925 -5.89783 -1.02228 -0.97323 -0.94140 -0.88439 -0.85650 -0.79053 -0.75728 -0.71497 -0.70026 -0.68407 -0.63092 -0.61744 -0.57481 -0.55876 -0.55257 -0.54151 -0.49749 -0.46094 -0.45906 -0.45553 -0.44426 -0.43026 -0.41977 -0.41059 -0.40680 -0.40561 -0.40176 -0.39815 -0.38489 -0.36285 -0.35507 -0.34984 -0.34515 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6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 H 1S|2S|19 H 1S|2S|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 0.74111 1.22725 0.97896 1.00452 1.15679 0.59378 1.79687 1.79610 1.79655 0.20970 0.20980 0.20895 0.69103 0.68079 0.69606 0.45577 0.45128 0.35745 1.13288 0.85890 0.97992 1.01855 1.07706 1.19619 0.98010 0.43193 0.48714 0.38523 1.13289 0.85888 0.98209 1.02098 1.11460 1.05900 1.07756 0.44269 0.40758 0.42397 1.13236 0.85938 0.95271 0.89256 1.07850 1.26292 1.10459 0.31590 0.51154 0.32760 1.13254 0.85915 0.97597 0.85868 1.19592 1.02279 1.15443 0.37762 0.36500 0.30775 1.15981 0.83035 0.86329 0.91863 0.93439 0.99623 0.97543 0.19469 0.45650 0.23086 1.17444 0.81399 0.73418 0.76275 0.87460 0.85801 0.87731 0.15117 0.14454 0.18946 1.17427 0.81426 0.72425 0.62005 0.86875 0.89346 0.90655 0.06074 0.12076 0.11087 1.17431 0.81430 0.72536 0.61348 0.87542 0.88319 0.88911 0.09647 0.13775 0.13288 1.17439 0.81407 0.76627 0.32832 0.82664 0.81266 0.93339 -0.09565 0.15335 -0.12403 1.17425 0.81438 0.72511 0.68817 0.88804 0.90346 0.91114 0.17401 0.19581 0.20932 1.17438 0.81391 0.75579 0.57392 0.92789 0.75285 0.92641 0.16698 0.20386 0.13664 1.17441 0.81406 0.75624 0.55156 0.91817 0.75833 0.92577 0.07811 0.22285 0.16714 1.17434 0.81397 0.75701 0.43295 0.92588 0.80871 0.88122 -0.19414 0.20562 -0.08216 1.17441 0.81413 0.75720 0.51586 0.91977 0.76559 0.92328 0.02860 0.23414 0.04825 1.17440 0.81403 0.75569 0.57446 0.95104 0.74504 0.90637 0.18333 0.20568 0.03020 1.17464 0.81387 0.80804 0.23277 0.78424 0.73559 0.91973 0.09715 0.17060 0.14147 0.50488 0.21908 0.50541 0.22329 0.50882 0.26055 0.50869 0.26019 0.51339 0.28463 0.51322 0.28197 0.49294 0.20830 0.51014 0.27201 0.51052 0.26659 0.51023 0.27321 0.50867 0.22044 0.51307 0.25078 0.51438 0.24910 0.51085 0.21011 0.47180 0.14172 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 S O O O O N 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 0.947233 -0.547906 -0.520241 -0.438065 -0.249847 -0.560179 -0.580455 -0.293954 -0.342269 0.410593 -0.683693 -0.432644 -0.366646 0.276614 -0.181225 -0.340235 0.121904 0.276036 0.271301 0.230632 0.231121 0.201978 0.204813 0.298754 0.217845 0.222889 0.216561 0.270896 0.236152 0.236519 0.279043 0.386475 0.00000 1.44884696e-01 1.10688563e+00 3.55478173e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3683 2.8134 0.0904 2.8389 -86.1225 -117.8410 -103.5894 -7.1183 -9.8194 -4.1382 16.3951 -15.3234 -1.0717 -7.1183 -9.8194 -4.1382 115.1627 -100.4635 35.7293 32.3346 -8.2631 76.1676 86.5943 -27.5553 25.1656 17.6124 -5961.9700 -582.6202 -1729.4140 -298.8191 254.7487 -300.6762 -118.5408 219.7631 -155.9244 -1189.3413 -1227.6267 -429.1552 -2.9442 84.5251 -120.6677 0 -1180.6807046 7.994E-9 2.335E-5 12.1893824,-11.3925636,-0.7968189,-5.2923067,-7.3004897,-3.0766778 C01 [X(C11H15N1O4S1)] 0.1448847 1.1068856 0.0355478 @ -0.000098596 -0.000066549 0.000023232 0.000032269 0.000018705 0.000013781 0.000001223 -0.000027014 0.000017920 -0.000026701 0.000009208 -0.000002821 0.000006816 0.000000222 -0.000017126 0.000104606 0.000058310 -0.000031208 0.000002611 -0.000032205 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AuxInfo=1/0/N:11,9,8,15,16,13,7,12,14,10,17,6,4,5,2,3,1/E:(15,16)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1/rA:32SO1O1OO1NCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s1;s7;s8;s6;s9;s10;s10;s12;s13;s14s15;s4s5s14;s7;s7;s8;s8;s9;s9;s6;s11;s11;s11;s12;s13;s15;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000225493 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C11H15NO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.18699999999984 0 1 AuxInfo=1/0/N:11,9,8,15,16,13,7,12,14,10,17,6,4,5,2,3,1/E:(15,16)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1/rA:32SO1O1OO1NCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s1;s7;s8;s6;s9;s10;s10;s12;s13;s14s15;s4s5s14;s7;s7;s8;s8;s9;s9;s6;s11;s11;s11;s12;s13;s15;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11748.inp" -scrdir="/scratch/" chk=000225493-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 000225493 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 32 16 16 16 16 14 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000212 0.000055 0.080683 0.029919 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.551091e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1300.4910940135 208 480 208 68 68 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 0 242.18699999999984 AuxInfo=1/0/N:11,9,8,15,16,13,7,12,14,10,17,6,4,5,2,3,1/E:(15,16)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1/rA:32SO1O1OO1NCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s1;s7;s8;s6;s9;s10;s10;s12;s13;s14s15;s4s5s14;s7;s7;s8;s8;s9;s9;s6;s11;s11;s11;s12;s13;s15;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.632196 0.000000 1.627871 2.841352 0.000000 6.948835 8.411406 6.190121 0.000000 5.716367 7.320494 5.099530 2.321711 0.000000 2.004548 2.913730 2.993008 6.120343 5.169604 0.000000 1.930490 2.898985 2.890466 7.485968 5.737754 3.012575 0.000000 2.841570 3.396055 3.390519 8.514767 6.683621 4.410327 1.528314 0.000000 4.258973 4.820388 4.805175 9.260991 7.203729 5.536427 2.531527 1.551945 0.000000 2.901367 3.996070 3.178457 4.859078 4.304479 1.422759 4.025638 5.370077 6.497630 0.000000 5.398034 5.749827 5.735174 10.436409 8.379232 6.908163 3.908303 2.560383 1.544178 7.847517 0.000000 3.483393 4.904557 3.331986 3.698775 2.887355 2.445853 4.163655 5.439782 6.392369 1.417779 7.732682 0.000000 3.919110 4.664996 4.066686 5.045764 5.126363 2.489943 5.323251 6.610244 7.827305 1.425334 9.134999 2.452006 0.000000 4.760977 6.144785 4.300244 2.405860 2.444967 3.742455 5.514575 6.707663 7.635054 2.453269 8.921181 1.412546 2.822838 0.000000 5.097098 5.965408 4.907277 4.191152 4.887613 3.771347 6.436808 7.692348 8.872474 2.459819 10.164514 2.829182 1.410288 2.444815 0.000000 5.449619 6.606756 5.008508 2.779994 3.712940 4.266398 6.525342 7.741481 8.796658 2.844828 10.076366 2.458644 2.448559 1.420063 1.411258 0.000000 5.703359 7.221516 5.059858 1.403545 1.254577 4.925898 6.111343 7.169246 7.894048 3.794798 9.111261 2.481931 4.310960 1.488787 3.824831 2.543778 0.000000 2.428857 2.994619 3.748989 8.040105 6.330965 2.998132 1.101681 2.223383 2.879265 4.228906 4.307110 4.561615 5.472917 5.963861 6.684656 6.901209 6.659161 0.000000 2.429407 3.757888 2.981128 6.632665 4.746672 3.055913 1.101975 2.219509 2.866963 3.766699 4.294342 3.548520 5.163632 4.829120 6.114409 5.985363 5.239472 1.816388 0.000000 3.004313 2.983154 3.737937 9.327375 7.620209 4.700463 2.170213 1.106668 2.187438 5.790085 2.794768 6.092921 6.905611 7.392114 8.081554 8.300437 7.999713 2.547391 3.118271 0.000000 2.994851 3.727245 2.970059 8.160892 6.385536 4.728793 2.169543 1.106637 2.185685 5.458380 2.790328 5.382238 6.656922 6.519617 7.614325 7.560191 6.878502 3.119816 2.546099 1.785207 0.000000 4.565795 4.949568 5.419232 9.756756 7.702078 5.596632 2.761989 2.188490 1.108193 6.695871 2.182938 6.711490 8.013856 8.020629 9.136701 9.149147 8.362790 2.662424 3.200056 2.538159 3.100138 0.000000 4.555745 5.425679 4.919511 8.648639 6.484189 5.615701 2.757893 2.187327 1.108123 6.407462 2.182424 6.071405 7.796515 7.222950 8.722821 8.481095 7.297631 3.209131 2.643775 3.100532 2.536067 1.778587 0.000000 2.409936 2.693784 3.568468 6.913137 6.146694 1.040273 3.605794 4.906866 6.084591 2.059438 7.405318 3.334808 2.587730 4.508132 3.988068 4.774220 5.801918 3.397908 3.884958 4.978029 5.307925 6.042701 6.311721 0.000000 5.512070 5.980788 5.529646 10.177792 8.169559 7.146736 4.229705 2.818137 2.197674 7.940054 1.105609 7.723221 9.201224 8.811226 10.138005 9.969300 8.912611 4.857026 4.500344 3.151453 2.593521 3.108037 2.547596 7.707593 0.000000 6.358934 6.749790 6.728087 11.060048 8.907818 7.732500 4.723030 3.525820 2.198029 8.670395 1.104817 8.477129 10.000787 9.647304 11.011922 10.861048 9.735435 5.006987 4.989225 3.812041 3.804242 2.528859 2.523340 8.256061 1.786982 0.000000 5.529071 5.560463 5.989612 11.143528 9.173778 7.138513 4.238304 2.826582 2.199078 8.182423 1.105602 8.243881 9.394463 9.484685 10.505152 10.552491 9.812179 4.517656 4.853893 2.607674 3.157945 2.545198 3.108504 7.495283 1.786406 1.786896 0.000000 3.357222 4.916281 3.251112 4.038962 2.549999 2.681986 3.532712 4.762411 5.543266 2.189613 6.894568 1.094306 3.451799 2.166724 3.923173 3.442463 2.658722 4.003987 2.721265 5.550885 4.720705 5.888954 5.112505 3.701594 6.895452 7.570491 7.496592 0.000000 4.090490 4.443114 4.466480 6.116439 6.201935 2.730428 5.635767 6.882527 8.161730 2.185392 9.438636 3.444861 1.097209 3.919901 2.178922 3.442386 5.407890 5.659931 5.675382 7.010375 7.011620 8.270717 8.266967 2.386199 9.565478 10.337517 9.576843 4.360001 0.000000 5.967247 6.656032 5.778297 4.837653 5.850581 4.656404 7.417882 8.653651 9.881103 3.449241 11.154527 3.923961 2.171447 3.438980 1.094789 2.175294 4.714704 7.627735 7.159490 8.970856 8.572034 10.129583 9.774543 4.692228 11.123985 12.026733 11.446343 5.017942 2.503218 0.000000 6.492069 7.655011 5.924074 2.416029 4.015648 5.358924 7.544903 8.721333 9.748172 3.937592 10.999540 3.442429 3.445057 2.176006 2.186953 1.092888 2.762158 7.955042 6.951734 9.311250 8.476026 10.138508 9.375514 5.853019 10.837224 11.767507 11.512960 4.333528 4.353665 2.523211 0.000000 7.597960 9.118643 6.783763 0.994601 2.384315 6.878969 7.958489 8.905092 9.529886 5.691108 10.650287 4.433533 5.990530 3.260306 5.181481 3.770967 1.963769 8.551450 7.034252 9.783528 8.508207 10.062232 8.828378 7.727638 10.347026 11.206124 11.426460 4.579810 7.071577 5.828624 3.378705 0.000000 C11H15NO4S 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 0 242.18699999999984 AuxInfo=1/0/N:11,9,8,15,16,13,7,12,14,10,17,6,4,5,2,3,1/E:(15,16)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1/rA:32SO1O1OO1NCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s1;s7;s8;s6;s9;s10;s10;s12;s13;s14s15;s4s5s14;s7;s7;s8;s8;s9;s9;s6;s11;s11;s11;s12;s13;s15;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6264562 0.1972876 0.1593194 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= 9316 NPrTT= 46761 LenC2= 7945 LenP2D= 24878. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 7.59D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 201 201 201 201 201 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1179.95959200202 -1179.57158749600 0.388004506022 -1179.95055628577 -0.378968789767 -1178.82239240907 1.128163876700 -1180.34208658715 -1.519694178088 -1180.49607071937 -0.153984132211 -1180.64731531318 -0.151244593817 -1180.67651319346 -0.029197880272 -1180.67930340187 -0.002790208418 -1180.68032238177 -0.001018979899 -1180.68056928777 -0.000246905999 -1180.68059682094 -0.000027533169 -1180.68060053388 -0.000003712937 -1180.68063299912 -0.000032465246 -1180.68063302913 -0.000000030005 -1180.68063289747 0.000000131659 -1180.68063315885 -0.000000261378 -1180.68063322656 -0.000000067716 -1180.68063323001 -0.000000003449 -1180.68063323074 -0.000000000728 -1180.68063323078 -0.000000000037 -1180.68063323077 0.000000000003 -1180.68063323 22 1.175885407561e+03 -5.374726230134e+03 1.717669095329e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953522. IVT= 151246 IEndB= 151246 NGot= 939524096 MDV= 703135135 LenX= 703135135 LenY= 703091430 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= 21736 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= 939523564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240811866. 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= 21736 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= 9.62D-15 1.01D-09 XBig12= 8.17D+02 2.25D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.62D-15 1.01D-09 XBig12= 3.48D+02 3.42D+00. 96 vectors produced by pass 2 Test12= 9.62D-15 1.01D-09 XBig12= 1.25D+00 2.28D-01. 96 vectors produced by pass 3 Test12= 9.62D-15 1.01D-09 XBig12= 6.50D-04 2.30D-03. 70 vectors produced by pass 4 Test12= 9.62D-15 1.01D-09 XBig12= 1.05D-07 2.61D-05. 12 vectors produced by pass 5 Test12= 9.62D-15 1.01D-09 XBig12= 5.46D-12 1.52D-07. 3 vectors produced by pass 6 Test12= 9.62D-15 1.01D-09 XBig12= 9.79D-16 2.72D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 469 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 270.165 1.404 185.035 6.801 2.635 104.981 510.419 33.902 399.263 15.196 17.918 233.860 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1771.500S Sat Dec 9 22:58:17 2017 -88.28904 -18.81707 -18.77463 -18.77242 -18.77172 -14.04444 -10.04526 -9.96819 -9.96257 -9.94262 -9.93491 -9.93056 -9.92990 -9.92924 -9.92120 -9.91389 -9.89432 -7.88116 -5.90137 -5.89925 -5.89783 -1.02228 -0.97322 -0.94140 -0.88439 -0.85650 -0.79053 -0.75728 -0.71497 -0.70026 -0.68407 -0.63092 -0.61744 -0.57481 -0.55876 -0.55256 -0.54151 -0.49749 -0.46094 -0.45906 -0.45553 -0.44426 -0.43025 -0.41977 -0.41059 -0.40680 -0.40561 -0.40176 -0.39814 -0.38489 -0.36285 -0.35507 -0.34983 -0.34515 -0.33617 -0.33021 -0.32296 -0.31186 -0.30110 -0.28346 -0.28086 -0.27380 -0.25282 -0.24856 -0.24723 -0.24271 -0.24131 -0.21324 -0.12274 -0.09824 -0.05600 -0.04012 -0.01522 -0.00375 0.01289 0.03362 0.05408 0.07285 0.07632 0.08820 0.09599 0.10721 0.11632 0.12023 0.12366 0.13696 0.14367 0.15118 0.15509 0.16361 0.16806 0.17065 0.17921 0.18322 0.19142 0.20625 0.21719 0.22717 0.23639 0.24340 0.24925 0.25580 0.26136 0.26529 0.27762 0.27845 0.28258 0.29108 0.29619 0.31580 0.32097 0.32577 0.33554 0.34229 0.35754 0.35949 0.36492 0.37376 0.37619 0.38756 0.39350 0.40139 0.40478 0.41754 0.42280 0.43558 0.43757 0.45712 0.46764 0.46936 0.47550 0.49826 0.51339 0.52832 0.55664 0.57668 0.60156 0.60313 0.60913 0.63078 0.63941 0.64698 0.65757 0.66069 0.68533 0.69671 0.72560 0.75210 0.76366 0.76781 0.77568 0.79892 0.81025 0.82040 0.82463 0.83327 0.86242 0.87337 0.88324 0.90285 0.93670 0.94253 0.96328 0.98610 0.99452 1.00738 1.00953 1.03660 1.05387 1.06772 1.07482 1.09512 1.10917 1.15056 1.15519 1.15679 1.17259 1.22344 1.26460 1.30402 1.36630 1.38041 1.40343 1.46631 1.54579 1.57753 1.71368 5.07210 5.10324 5.17513 7.31851 22.24303 22.46378 22.47190 22.53870 22.56409 22.57195 22.62113 22.63382 22.64272 22.68235 22.75748 31.49359 41.40706 41.42712 41.45361 41.53595 191.54759 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 S O O O O N 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 0.947580 -0.547963 -0.520355 -0.438076 -0.249825 -0.560214 -0.580482 -0.294030 -0.342303 0.410489 -0.683646 -0.432532 -0.366666 0.276619 -0.181191 -0.340256 0.121857 0.276053 0.271311 0.230645 0.231127 0.201973 0.204805 0.298756 0.217832 0.222888 0.216547 0.270837 0.236194 0.236508 0.279047 0.386471 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 S O O O O N C C C C C C C C C C C 0.947580 -0.547963 -0.520355 -0.051604 -0.249825 -0.261458 -0.033118 0.167743 0.064475 0.410489 -0.026380 -0.161694 -0.130472 0.276619 0.055317 -0.061210 0.121857 0.00000 2.54872916e-01 2.89662966e-01 -1.04819885e+00 2.70164953e+02 1.40354865e+00 1.85035164e+02 6.80133727e+00 2.63519730e+00 1.04981338e+02 -22.6214 -6.7439 -5.3485 -0.0009 0.0019 0.0020 4.7943 13.5309 26.2292 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 -19.2517 13.3350 26.1558 47.9317 62.6357 67.4042 84.7638 102.7315 145.6806 153.7083 163.1771 181.2026 204.9249 217.2875 229.1155 248.9830 300.2128 343.9840 364.2683 388.5135 407.3967 421.7063 454.2718 498.6494 524.8590 562.2181 593.9901 599.9436 615.6094 683.9427 714.2721 731.3098 745.5595 785.3404 812.2901 814.6203 847.9445 893.2757 894.2540 903.1355 926.7615 936.0556 952.3923 986.4124 994.8890 1024.8926 1044.0116 1063.0142 1077.5563 1093.2751 1100.8881 1129.3402 1182.4317 1199.4261 1221.9843 1228.8384 1233.1422 1273.9729 1294.9042 1304.8315 1307.3473 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