Gaussian 09 GINC-KIMIK2033 CBGUSER 000211747 EM64L-G09RevD.01 19-Nov-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 212.16259999999988 0 1 AuxInfo=1/0/N:17,16,14,15,12,13,9,10,8,11,5,4,6,7,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2/rA:31ON2NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s2;;s1s4;s2s3s5;s4;s5;s5;s6;s8;s11s12;s9;s10;s14s15;s1;s8;s9;s10;s11;s12;s13;s14;s15;s16;s3;s3;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3219.inp" -scrdir="/scratch/" chk=000211747.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 000211747 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 2 3 3 3 4 4 5 5 5 6 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 17 17 17 6 17 4 7 7 27 28 6 8 7 9 10 11 12 18 14 19 15 20 13 21 13 22 23 16 24 16 25 26 29 30 31 1.3992 1.4519 1.4173 1.3058 1.4146 1.0198 1.0097 1.4158 1.4109 1.4963 1.402 1.4027 1.3981 1.3947 1.0912 1.3978 1.0903 1.3972 1.0906 1.3956 1.0882 1.4005 1.0895 1.088 1.3985 1.0889 1.3992 1.0889 1.089 1.0938 1.0948 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 7 7 27 2 2 6 7 7 9 1 1 4 2 2 3 4 4 12 5 5 14 5 5 15 6 6 13 8 8 13 11 11 12 9 9 16 10 10 16 14 14 15 1 1 1 29 29 30 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 17 7 27 28 28 6 8 8 9 10 10 4 11 11 3 5 5 12 18 18 14 19 19 15 20 20 13 21 21 13 22 22 12 23 23 16 24 24 16 25 25 15 26 26 29 30 31 30 31 31 113.6391 125.8969 116.8009 117.4797 112.5047 125.2153 116.9157 117.6488 119.7281 119.9739 120.2959 120.4724 117.3258 122.013 127.281 117.4875 115.0281 120.4557 118.9345 120.6093 119.6742 119.9203 120.3963 119.6608 120.0917 120.2432 119.0793 119.4433 121.4721 120.8049 119.5091 119.686 119.9931 119.9572 120.0496 120.1382 119.829 120.0312 120.1527 119.8395 120.007 120.0695 119.977 119.9523 109.5858 102.4893 110.3206 111.2411 111.138 111.738 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 6 6 6 7 7 4 4 27 27 28 28 2 2 8 8 2 2 6 6 9 9 10 10 7 7 10 10 7 7 9 9 1 1 4 4 4 4 18 18 5 5 19 19 5 5 20 20 6 6 21 21 8 8 22 22 9 9 24 24 10 10 25 25 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 6 6 17 17 17 4 4 7 7 7 7 7 7 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 4 11 29 30 31 6 8 3 5 2 5 2 5 1 11 1 11 12 18 12 18 2 3 2 3 14 19 14 19 15 20 15 20 13 21 13 21 13 22 13 22 16 24 16 24 16 25 16 25 12 23 12 23 11 23 11 23 15 26 15 26 14 26 14 26 -83.7614 101.133 -63.0102 178.7818 59.6684 -51.7677 133.7712 -5.5579 179.9112 25.3836 -159.9705 163.6373 -21.7169 11.2733 -173.8554 -174.3024 0.5689 174.8532 -4.8983 -0.0394 -179.7909 -54.9334 129.8675 124.5448 -50.6543 -179.467 1.6312 1.0565 -177.8453 179.5879 -1.1684 -0.9369 178.3068 174.1341 -5.0392 -0.8909 179.9358 -0.1556 179.8739 179.5917 -0.3788 -0.434 -179.9753 178.4625 -1.0788 0.1943 179.8586 -179.0483 0.6161 0.6757 -179.4357 179.8316 -0.2798 -0.166 179.9454 179.8044 -0.0841 -0.304 -179.9076 179.2363 -0.3672 0.4246 -179.9717 -179.2392 0.3645 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 186 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 31 31 31 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= 8515 NPrTT= 43764 LenC2= 7681 LenP2D= 25425. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 6.31D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00489 0.00918 0.01014 0.01344 0.01415 0.01650 0.01725 0.01908 0.02038 0.02043 0.02055 0.02080 0.02095 0.02098 0.02106 0.02109 0.02111 0.02121 0.02125 0.02132 0.02134 0.02280 0.02392 0.02869 0.03576 0.09643 0.10160 0.10593 0.13740 0.15415 0.15750 0.15974 0.15986 0.15997 0.15999 0.16000 0.16003 0.16014 0.16046 0.16229 0.16335 0.17199 0.21891 0.21993 0.22003 0.22290 0.23379 0.23779 0.24638 0.24790 0.25110 0.25592 0.27630 0.29743 0.34032 0.34272 0.34366 0.34638 0.34672 0.34765 0.34872 0.34922 0.34929 0.34938 0.34991 0.35057 0.36932 0.38555 0.40662 0.41114 0.41519 0.41820 0.42243 0.43439 0.44175 0.45026 0.45308 0.45591 0.45714 0.45868 0.46111 0.46273 0.46369 0.48371 0.57552 0.65316 1.47235 RFO step: Lambda=-7.24413320D-08. 1 2 0.00120520 0.00000081 0.00000050 0.00000025 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 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 2.70531 2.79728 2.66481 2.50292 2.62004 1.94513 1.92270 2.70997 2.70119 2.83820 2.68262 2.68520 2.66365 2.65890 2.06894 2.66308 2.06730 2.66984 2.07254 2.66625 2.06992 2.67783 2.07050 2.06936 2.67609 2.07062 2.67099 2.07069 2.07070 2.08938 2.08016 2.08959 1.98711 2.22795 2.07164 2.10235 2.10233 2.22991 2.02378 2.02845 2.08180 2.12684 2.07454 2.11014 2.04482 2.12797 2.20354 2.04451 2.03466 2.13039 2.03932 2.11335 2.10455 2.05410 2.12451 2.10375 2.10087 2.07773 2.10047 2.06154 2.12116 2.09948 2.08756 2.09614 2.07850 2.09821 2.10640 2.09893 2.09092 2.09333 2.09734 2.09067 2.09512 2.08718 2.09883 2.09716 1.91517 1.84898 1.93669 1.92141 1.91585 1.92486 -1.30632 1.85859 -1.09743 3.11211 1.02284 -0.72360 2.46950 0.04988 -3.05718 0.38588 -2.79006 -2.88071 0.22653 0.03369 -3.13235 3.12366 -0.04238 -3.13679 -0.01155 0.05019 -3.10775 0.37260 -2.73787 -2.76427 0.40845 3.13422 -0.01537 -0.01196 3.12163 -3.13387 0.05191 0.01243 -3.08497 3.12637 -0.00960 0.00836 -3.12762 -0.02402 3.12119 3.13461 -0.00337 0.00169 -3.13683 -3.13158 0.01309 -0.00263 -3.13303 3.09535 -0.03505 0.02010 -3.13506 -3.12731 0.00071 -0.01251 -3.14047 3.12545 -0.00251 0.00827 -3.13945 -3.13639 -0.00093 -0.00779 3.13993 3.12258 -0.01289 -0.00001 0.00005 0.00005 0.00006 0.00000 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00000 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0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00003 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00004 0.00002 -0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00004 0.00002 0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00011 0.00010 -0.00009 -0.00009 -0.00008 -0.00002 -0.00002 -0.00016 -0.00011 0.00035 0.00029 0.00011 0.00005 -0.00003 -0.00001 -0.00003 -0.00002 0.00002 -0.00002 0.00002 -0.00001 -0.00019 -0.00014 -0.00001 0.00004 0.00006 0.00008 -0.00011 -0.00009 -0.00007 0.00008 0.00011 0.00026 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00003 0.00004 0.00006 0.00007 0.00004 0.00005 -0.00004 0.00004 -0.00020 -0.00011 0.00001 0.00002 0.00003 0.00004 -0.00001 -0.00002 -0.00002 -0.00003 0.00001 -0.00004 0.00000 -0.00005 -0.00001 0.00003 -0.00010 -0.00006 0.00003 0.00014 0.00004 0.00011 0.00000 0.00010 -0.00002 -0.00012 0.00004 -0.00012 0.00004 0.00002 0.00007 -0.00002 -0.00001 -0.00006 0.00002 -0.00001 -0.00003 -0.00005 0.00001 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00006 -0.00025 0.00000 -0.00006 0.00013 0.00011 -0.00010 -0.00002 -0.00013 0.00013 0.00000 0.00010 -0.00007 -0.00003 0.00004 -0.00035 0.00033 0.00006 -0.00008 0.00002 -0.00001 -0.00005 0.00006 0.00001 -0.00007 0.00006 0.00007 -0.00010 0.00003 -0.00005 0.00006 -0.00001 -0.00004 0.00005 -0.00001 0.00002 0.00007 -0.00009 -0.00003 0.00003 0.00000 0.00002 -0.00005 0.00003 -0.00011 0.00008 -0.00006 0.00005 0.00001 0.00003 0.00101 0.00107 -0.00140 -0.00144 -0.00150 -0.00060 -0.00053 0.00098 0.00016 -0.00018 0.00063 0.00041 0.00122 0.00003 -0.00003 -0.00003 -0.00009 -0.00003 0.00005 0.00002 0.00010 -0.00062 -0.00135 -0.00113 -0.00187 -0.00033 -0.00037 0.00018 0.00014 0.00043 0.00051 -0.00009 -0.00001 0.00010 -0.00005 0.00016 0.00000 -0.00001 -0.00007 -0.00009 -0.00015 -0.00016 -0.00040 -0.00011 -0.00035 -0.00002 -0.00022 -0.00011 -0.00030 -0.00014 -0.00017 0.00002 -0.00001 0.00007 0.00010 0.00013 0.00016 0.00005 0.00006 0.00028 0.00030 0.00004 0.00003 0.00024 0.00022 0.00003 0.00016 0.00004 0.00013 -0.00001 0.00009 -0.00002 -0.00013 0.00004 -0.00010 0.00006 0.00002 0.00008 -0.00002 -0.00001 -0.00007 0.00002 0.00000 -0.00003 -0.00006 0.00000 0.00006 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00007 -0.00029 0.00001 -0.00008 0.00011 0.00012 -0.00011 -0.00001 -0.00014 0.00015 -0.00001 0.00011 -0.00008 -0.00003 -0.00001 -0.00033 0.00036 0.00005 -0.00007 0.00002 -0.00001 -0.00007 0.00008 0.00001 -0.00008 0.00006 0.00006 -0.00010 0.00004 -0.00004 0.00006 -0.00002 -0.00003 0.00006 -0.00003 0.00002 0.00007 -0.00009 -0.00003 0.00003 0.00000 0.00002 -0.00005 0.00003 -0.00012 0.00008 -0.00007 0.00005 0.00003 0.00003 0.00112 0.00117 -0.00149 -0.00153 -0.00158 -0.00062 -0.00055 0.00082 0.00004 0.00017 0.00092 0.00052 0.00128 0.00001 -0.00004 -0.00006 -0.00011 -0.00001 0.00003 0.00004 0.00009 -0.00080 -0.00149 -0.00114 -0.00183 -0.00027 -0.00029 0.00007 0.00004 0.00036 0.00059 0.00002 0.00025 0.00012 -0.00005 0.00016 -0.00001 -0.00002 -0.00007 -0.00007 -0.00012 -0.00010 -0.00033 -0.00008 -0.00030 -0.00007 -0.00017 -0.00030 -0.00041 -0.00014 -0.00015 0.00004 0.00003 0.00007 0.00008 0.00012 0.00014 0.00005 0.00003 0.00028 0.00026 0.00003 0.00006 0.00014 0.00017 2.70534 2.79743 2.66485 2.50305 2.62003 1.94522 1.92267 2.70984 2.70124 2.83810 2.68268 2.68523 2.66373 2.65888 2.06893 2.66301 2.06732 2.66983 2.07251 2.66620 2.06993 2.67789 2.07051 2.06936 2.67609 2.07063 2.67098 2.07068 2.07071 2.08937 2.08016 2.08958 1.98704 2.22766 2.07166 2.10227 2.10244 2.23003 2.02367 2.02844 2.08166 2.12699 2.07453 2.11025 2.04474 2.12795 2.20353 2.04418 2.03502 2.13045 2.03925 2.11337 2.10453 2.05403 2.12459 2.10376 2.10079 2.07779 2.10053 2.06144 2.12120 2.09943 2.08763 2.09612 2.07846 2.09827 2.10637 2.09895 2.09099 2.09324 2.09732 2.09070 2.09512 2.08720 2.09879 2.09719 1.91505 1.84906 1.93661 1.92147 1.91588 1.92489 -1.30520 1.85976 -1.09892 3.11058 1.02126 -0.72422 2.46895 0.05070 -3.05714 0.38605 -2.78914 -2.88019 0.22781 0.03370 -3.13239 3.12359 -0.04250 -3.13680 -0.01152 0.05024 -3.10767 0.37179 -2.73936 -2.76541 0.40662 3.13395 -0.01566 -0.01189 3.12168 -3.13351 0.05251 0.01245 -3.08472 3.12649 -0.00966 0.00852 -3.12763 -0.02404 3.12112 3.13455 -0.00348 0.00159 -3.13716 -3.13165 0.01278 -0.00270 -3.13321 3.09505 -0.03546 0.01996 -3.13522 -3.12727 0.00074 -0.01244 -3.14038 3.12557 -0.00237 0.00833 -3.13942 -3.13611 -0.00068 -0.00776 3.13998 3.12272 -0.01272 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000014 0.005219 0.001205 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.575423e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 3 3 4 4 5 5 5 6 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 17 17 17 6 17 4 7 7 27 28 6 8 7 9 10 11 12 18 14 19 15 20 13 21 13 22 23 16 24 16 25 26 29 30 31 1.4316 1.4803 1.4102 1.3245 1.3865 1.0293 1.0174 1.4341 1.4294 1.5019 1.4196 1.4209 1.4095 1.407 1.0948 1.4092 1.094 1.4128 1.0967 1.4109 1.0954 1.417 1.0957 1.0951 1.4161 1.0957 1.4134 1.0958 1.0958 1.1057 1.1008 1.1058 -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 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 6 4 7 7 27 2 2 6 7 7 9 1 1 4 2 2 3 4 4 12 5 5 14 5 5 15 6 6 13 8 8 13 11 11 12 9 9 16 10 10 16 14 14 15 1 1 1 29 29 30 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 17 7 27 28 28 6 8 8 9 10 10 4 11 11 3 5 5 12 18 18 14 19 19 15 20 20 13 21 21 13 22 22 12 23 23 16 24 24 16 25 25 15 26 26 29 30 31 30 31 31 113.853 127.6522 118.6964 120.456 120.4547 127.7646 115.9538 116.2214 119.2782 121.859 118.8622 120.9024 117.1596 121.924 126.2534 117.1416 116.5776 122.0626 116.8445 121.0861 120.5816 117.6911 121.7256 120.5359 120.3712 119.0454 120.348 118.1175 121.5337 120.2911 119.6086 120.1 119.0891 120.2187 120.6876 120.2597 119.8009 119.9391 120.1688 119.7865 120.0415 119.5864 120.2543 120.1583 109.7311 105.9389 110.9641 110.089 109.77 110.2863 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 17 17 6 6 6 7 7 4 4 27 27 28 28 2 2 8 8 2 2 6 6 9 9 10 10 7 7 10 10 7 7 9 9 1 1 4 4 4 4 18 18 5 5 19 19 5 5 20 20 6 6 21 21 8 8 22 22 9 9 24 24 10 10 25 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 6 6 17 17 17 4 4 7 7 7 7 7 7 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 4 11 29 30 31 6 8 3 5 2 5 2 5 1 11 1 11 12 18 12 18 2 3 2 3 14 19 14 19 15 20 15 20 13 21 13 21 13 22 13 22 16 24 16 24 16 25 16 25 12 23 12 23 11 23 11 23 15 26 15 26 14 26 14 -74.8467 106.4896 -62.8781 178.3108 58.6043 -41.4595 141.4919 2.8581 -175.1638 22.1095 -159.8588 -165.0523 12.9795 1.9305 -179.4703 178.9724 -2.4285 -179.7247 -0.6617 2.8758 -178.0612 21.3482 -156.8682 -158.381 23.4026 179.5775 -0.8809 -0.6852 178.8565 -179.5575 2.9743 0.7122 -176.756 179.1278 -0.5501 0.4787 -179.1992 -1.3762 178.8309 179.6001 -0.1928 0.0967 -179.7274 -179.4261 0.7498 -0.1508 -179.5096 177.3506 -2.0082 1.1514 -179.6258 -179.1819 0.0409 -0.7165 -179.9356 179.0753 -0.1437 0.4741 -179.8772 -179.7021 -0.0534 -0.4464 179.9045 178.9108 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.16259999999988 AuxInfo=1/0/N:17,16,14,15,12,13,9,10,8,11,5,4,6,7,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2/rA:31ON2NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s2;;s1s4;s2s3s5;s4;s5;s5;s6;s8;s11s12;s9;s10;s14s15;s1;s8;s9;s10;s11;s12;s13;s14;s15;s16;s3;s3;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.952222 0.000000 2.854609 2.438075 0.000000 2.443699 1.417284 2.995806 0.000000 4.377781 2.397416 2.455808 3.757955 0.000000 1.399203 2.515470 3.260659 1.415846 4.572025 0.000000 3.070851 1.305816 1.414636 2.425717 1.496270 3.152579 0.000000 3.707366 2.410298 4.150998 1.410853 4.717599 2.418483 3.536111 0.000000 4.853203 3.001854 3.593026 4.363680 1.401980 5.108645 2.506960 5.324920 0.000000 5.468238 3.500483 2.993263 4.783543 1.402695 5.652627 2.510684 5.587531 2.432533 0.000000 2.389260 3.784470 4.509415 2.461325 5.948722 1.398125 4.513360 2.812476 6.475756 6.989740 0.000000 4.170626 3.699085 5.174651 2.435274 6.049448 2.775310 4.774600 1.394724 6.638849 6.924613 2.421454 0.000000 3.666177 4.239302 5.327222 2.827111 6.573160 2.408158 5.174205 2.430515 7.135737 7.536972 1.395626 1.400524 0.000000 6.213627 4.335484 4.757712 5.722817 2.420718 6.506351 3.789736 6.595949 1.397829 2.801703 7.871592 7.938117 8.502819 0.000000 6.703168 4.692195 4.324297 6.046846 2.420586 6.939472 3.791584 6.807472 2.801418 1.397152 8.297331 8.176321 8.839931 2.423714 0.000000 7.020178 5.030052 5.052475 6.443132 2.794118 7.304432 4.290375 7.246450 2.423403 2.423535 8.683907 8.626340 9.268924 1.398529 1.399155 0.000000 1.451934 3.363109 3.639648 3.192531 4.483577 2.386438 3.508759 4.466208 4.530267 5.744070 3.291079 5.000904 4.531001 5.810258 6.796000 6.823993 0.000000 4.595814 2.600448 4.506715 2.161189 4.628361 3.408564 3.703835 1.091154 5.227346 5.353036 3.903609 2.164642 3.421129 6.370282 6.471645 6.919318 5.265167 0.000000 4.415929 2.847853 3.862065 4.044877 2.163161 4.658563 2.711243 5.041338 1.090319 3.418774 5.968619 6.264462 6.663876 2.164491 3.891471 3.413621 3.851585 5.067633 0.000000 5.547647 3.727950 2.811752 4.818650 2.165835 5.667741 2.720073 5.528575 3.420142 1.090561 6.924594 6.796842 7.410776 3.892141 2.162458 3.413081 6.080444 5.302223 4.317991 0.000000 2.594004 4.663165 5.058664 3.437533 6.669911 2.152864 5.242705 3.900516 7.155050 7.724385 1.088235 3.417706 2.172066 8.547407 9.027171 9.391050 3.377914 4.991635 6.603542 7.659967 0.000000 5.259634 4.560035 6.109684 3.418815 6.854609 3.864799 5.662692 2.151554 7.441003 7.645890 3.406286 1.089493 2.158661 8.682002 8.855962 9.323362 6.066950 2.486985 7.097001 7.479635 4.318241 0.000000 4.540884 5.326681 6.334412 3.915126 7.659212 3.397290 6.251277 3.413522 8.213396 8.608900 2.155957 2.161348 1.088045 9.580615 9.919445 10.356558 5.369145 4.316346 7.712527 8.447691 2.507139 2.484934 0.000000 6.802173 5.056655 5.675761 6.388860 3.407803 7.114773 4.662499 7.245042 2.157292 3.890591 8.444394 8.548481 9.085637 1.088916 3.410478 2.160078 6.191796 7.029057 2.491214 4.980982 9.084731 9.281330 10.143308 0.000000 7.584166 5.594664 5.021960 6.899643 3.407923 7.809119 4.665589 7.585447 3.890325 2.156816 9.140939 8.939282 9.641277 3.410240 1.088942 2.160405 7.774261 7.192270 4.980300 2.488285 9.875946 9.569614 10.707295 4.309412 0.000000 8.077493 6.095546 6.111508 7.511578 3.883135 8.380491 5.379387 8.279024 3.409592 3.409401 9.759121 9.664044 10.334134 2.159586 2.159885 1.089018 7.816991 7.901279 4.312885 4.311474 10.462008 10.331313 11.420842 2.487639 2.487471 0.000000 2.124969 2.702523 1.019790 2.765560 3.357517 2.624247 2.083772 3.953952 4.359201 4.007703 3.742580 4.754481 4.673889 5.606581 5.338822 6.014793 3.194466 4.533216 4.423773 3.788460 4.178430 5.743151 5.620898 6.455912 6.039350 7.078684 0.000000 3.453927 3.287080 1.009687 3.965808 2.588814 4.120209 2.082986 5.153030 3.659971 2.877504 5.360132 6.176086 6.268489 4.641719 4.056253 4.802867 4.049402 5.476948 4.063607 2.724006 5.794820 7.118085 7.256122 5.565703 4.682574 5.802308 1.687504 0.000000 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 1.13225 0.85948 0.93202 0.91979 1.30709 1.01562 1.13317 0.43804 0.20167 0.39523 1.15958 0.83046 0.86566 0.74918 0.93431 0.93952 1.10265 -0.04018 0.30559 0.24213 1.15920 0.83114 0.83127 0.75894 1.00657 1.16384 0.94793 0.19616 0.53168 0.17669 1.17435 0.81396 0.76188 0.35977 0.85214 0.88279 0.86248 -0.01440 0.05448 0.13788 1.17433 0.81386 0.75707 0.42763 0.89904 0.87178 0.84719 -0.11032 -0.06286 0.06165 1.17437 0.81386 0.76494 0.32045 0.92665 0.82447 0.81008 -0.04199 0.09560 0.11225 1.17446 0.81402 0.77689 0.35052 0.92783 0.77002 0.83616 0.03331 0.19973 0.08037 1.17437 0.81402 0.75403 0.53852 0.93121 0.86680 0.82712 0.04355 0.19429 0.20687 1.17437 0.81398 0.75497 0.53853 0.93624 0.86557 0.82128 0.11523 0.19107 0.16926 1.17436 0.81400 0.75152 0.54528 0.92114 0.87396 0.83440 0.05305 0.20674 0.24129 1.17435 0.81403 0.75244 0.52865 0.91703 0.87623 0.84214 0.08719 0.15949 0.20906 1.17438 0.81415 0.75465 0.51325 0.92290 0.87106 0.83017 -0.00213 0.16088 0.18714 1.17437 0.81416 0.75357 0.51208 0.94219 0.85858 0.82669 0.14392 0.06761 0.13296 1.17439 0.81411 0.75627 0.50582 0.92074 0.86954 0.83137 -0.01934 0.16350 0.21250 1.17439 0.81413 0.75635 0.50500 0.92857 0.86814 0.82469 0.05784 0.13495 0.15454 1.17439 0.81415 0.75684 0.51323 0.94123 0.85548 0.82192 0.14446 0.06693 0.14712 1.17435 0.81424 0.74911 0.68361 0.95279 0.75681 0.93434 0.18855 0.08946 0.17970 0.51453 0.22971 0.51613 0.23633 0.51680 0.22038 0.51540 0.23462 0.51911 0.25171 0.51949 0.25085 0.51905 0.24908 0.51910 0.24838 0.51899 0.24775 0.48560 0.15967 0.50151 0.19473 0.51808 0.25440 0.51709 0.25582 0.51697 0.24696 -1.0776 -1.8919 -1.3858 2.5808 -86.2581 -92.6959 -98.2676 -1.0045 2.1771 -0.1765 6.1491 -0.2887 -5.8604 -1.0045 2.1771 -0.1765 -29.9469 -22.4983 -18.6811 1.4717 5.0557 9.5526 -13.5605 -4.4639 7.0032 22.5747 -4650.2669 -812.0568 -556.2692 -84.3049 -40.9468 -93.8262 -55.1989 11.0857 -67.6637 -975.3633 -993.9715 -220.2449 -43.7824 21.8682 6.7801 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 0 212.16259999999988 AuxInfo=1/0/N:17,16,14,15,12,13,9,10,8,11,5,4,6,7,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2/rA:31ON2NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s2;;s1s4;s2s3s5;s4;s5;s5;s6;s8;s11s12;s9;s10;s14s15;s1;s8;s9;s10;s11;s12;s13;s14;s15;s16;s3;s3;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.035271 0.000000 2.731107 2.418355 0.000000 2.492924 1.410155 3.006319 0.000000 4.533359 2.413496 2.457913 3.774854 0.000000 1.431588 2.553813 3.192445 1.434053 4.651794 0.000000 3.145433 1.324488 1.386465 2.454522 1.501909 3.193337 0.000000 3.761355 2.407502 4.272542 1.429410 4.721858 2.431283 3.599139 0.000000 5.541301 2.836535 3.718479 4.208129 1.419580 5.365283 2.521176 4.790283 0.000000 5.185620 3.694341 2.914979 4.981187 1.420948 5.626627 2.554946 6.054786 2.445747 0.000000 2.424554 3.821141 4.474496 2.486177 6.023038 1.409541 4.559198 2.812785 6.654085 7.022246 0.000000 4.242698 3.722468 5.297022 2.481578 6.074250 2.812208 4.849395 1.407027 6.195828 7.367317 2.437774 0.000000 3.729865 4.285913 5.387748 2.880745 6.636727 2.446863 5.248702 2.449302 7.017021 7.796007 1.410920 1.417044 0.000000 6.849628 4.235468 4.888032 5.610777 2.456984 6.755704 3.822278 6.138036 1.409242 2.822662 8.056134 7.541705 8.409279 0.000000 6.568817 4.854927 4.311957 6.214754 2.460714 6.968472 3.847907 7.171370 2.824172 1.412816 8.366179 8.533167 9.072615 2.445341 0.000000 7.297220 5.076854 5.132070 6.483155 2.845089 7.459057 4.346736 7.211962 2.450036 2.449678 8.825528 8.614278 9.348017 1.416124 1.413427 0.000000 1.480256 3.389341 3.393264 3.182854 4.609181 2.440186 3.505973 4.448757 5.568873 5.130883 3.393769 5.040211 4.620170 6.757157 6.404517 7.125866 0.000000 4.640669 2.557606 4.659640 2.157607 4.576699 3.414919 3.747587 1.094836 4.329664 5.981139 3.907408 2.183840 3.448335 5.580027 6.942437 6.778269 5.207385 0.000000 5.458340 2.479588 4.005325 3.695418 2.157622 5.007701 2.684315 3.999794 1.093970 3.424854 6.181146 5.392447 6.352604 2.191829 3.917734 3.452260 5.570755 3.390735 0.000000 4.843895 4.044937 2.636818 5.162245 2.190389 5.535582 2.788329 6.383967 3.445194 1.096742 6.908077 7.603157 7.838816 3.918549 2.168746 3.435922 4.797663 6.486239 4.334279 0.000000 2.597547 4.702819 4.970600 3.459855 6.756123 2.154503 5.276789 3.907606 7.518734 7.619598 1.095357 3.443890 2.192500 8.909236 8.998026 9.577830 3.508183 5.001969 7.133242 7.364203 0.000000 5.338336 4.576192 6.266710 3.465690 6.858179 3.907822 5.738636 2.168767 6.804325 8.202207 3.433877 1.095663 2.183067 8.086699 9.296289 9.250530 6.102541 2.513703 5.900243 8.520334 4.358895 0.000000 4.601949 5.380530 6.398531 3.975766 7.727478 3.439262 6.329914 3.444355 8.098165 8.875813 2.178322 2.188846 1.095056 9.486343 10.161438 10.439132 5.474792 4.359787 7.407371 8.887915 2.534967 2.525408 0.000000 7.678293 4.886396 5.843765 6.191429 3.447152 7.438225 4.693208 6.506085 2.172884 3.918386 8.672122 7.882798 8.878195 1.095728 3.438970 2.180563 7.578160 5.796457 2.529183 5.014198 9.586423 8.301381 9.928998 0.000000 7.224743 5.818630 4.972102 7.140880 3.450740 7.775924 4.728600 8.169784 3.919862 2.175971 9.175904 9.509564 9.969184 3.440066 1.095762 2.179264 7.006018 7.994090 5.013320 2.489865 9.729094 10.308142 11.050202 4.346911 0.000000 8.376647 6.146323 6.202571 7.553170 3.940856 8.547144 5.442467 8.232460 3.443175 3.442974 9.911517 9.637967 10.411297 2.183982 2.180524 1.095769 8.153881 7.738666 4.362503 4.338824 10.668149 10.233643 11.500676 2.515073 2.512531 0.000000 1.870705 2.695511 1.029316 2.800441 3.378279 2.529517 2.086214 4.120809 4.582965 3.860096 3.708046 4.931575 4.771289 5.817623 5.270584 6.108304 2.810491 4.733087 4.730070 3.461303 4.065426 5.964500 5.722970 6.743440 5.888356 7.183607 0.000000 3.585368 3.306313 1.017448 3.998599 2.627498 4.171125 2.094646 5.210444 3.959563 2.622823 5.405007 6.239226 6.328658 4.927069 3.937439 4.923173 4.179682 5.520117 4.452666 2.140074 5.827908 7.180982 7.314285 5.942675 4.441930 5.935324 1.776606 0.000000 2.125727 4.081756 4.432217 3.617780 5.559452 2.733466 4.446769 4.661791 6.387338 6.158933 3.289783 5.015145 4.445978 7.581646 7.393681 8.034300 1.105654 5.485612 6.266980 5.873325 3.259506 6.025438 5.165702 8.326341 8.012918 9.046779 3.787103 5.257996 0.000000 2.073107 4.154847 3.563407 4.121442 4.900712 3.343890 3.948903 5.454999 6.017670 5.121312 4.256114 6.061873 5.568254 7.101684 6.363522 7.258721 1.100771 6.193298 6.198310 4.581832 4.186126 7.139283 6.378876 8.006144 6.806872 8.250269 2.995526 4.133798 1.808382 0.000000 2.141289 2.767509 3.224831 2.935754 3.837921 2.719918 2.937391 4.189537 4.668767 4.442189 3.881520 5.026097 4.912143 5.808232 5.631083 6.228590 1.105765 4.754573 4.682264 4.296972 4.252324 6.037858 5.865111 6.590791 6.304369 7.238600 2.964978 4.028048 1.808939 1.810647 0.000000 1.0837286 0.2483624 0.2140143 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= 194 194 194 194 194 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 8515 NPrTT= 43764 LenC2= 7661 LenP2D= 25297. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 6.67D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 193 193 193 193 193 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -725.368523916495 -725.439731171209 -0.071207254714 -725.587147814663 -0.147416643453 -725.604383802576 -0.017235987914 -725.626810318703 -0.022426516127 -725.630241682042 -0.003431363338 -725.630572372239 -0.000330690198 -725.630587128338 -0.000014756099 -725.630673531692 -0.000086403354 -725.630673023057 0.000000508634 -725.630673907187 -0.000000884130 -725.630673909817 -0.000000002630 -725.630673932833 -0.000000023016 -725.630673934594 -0.000000001761 -725.630673934645 -0.000000000051 -725.630673934655 -0.000000000010 -725.630673935 16 7.226239356158e+02 -3.919333748280e+03 1.356255298230e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 939524096 MDV= 745310946 LenX= 745310946 LenY= 745271301 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.23949444e-01 -7.44326656e-01 -5.45196050e-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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002096747 0.001713957 -0.011034127 0.007554635 -0.001521168 0.003807974 0.003220768 -0.003021904 0.014827355 -0.012545554 -0.000316854 0.003993211 0.013653584 0.000634201 -0.004571631 0.005247222 0.005758039 -0.003801584 -0.003947478 0.003503997 -0.016953969 -0.001696465 0.003411452 0.004847894 0.003885187 -0.004670988 0.004799971 0.001043844 0.003989361 -0.008028501 0.001652718 -0.000975331 -0.000432898 0.003876547 0.009385231 0.005364021 0.013232130 0.000516007 0.001082229 -0.001417221 -0.007344190 0.006758913 -0.007373232 0.006577770 -0.003458678 -0.011318916 -0.000368556 0.001856226 -0.004120961 -0.002852782 -0.010081266 -0.002771815 -0.000213650 0.000962840 0.003013467 -0.001221710 0.000637133 0.001687817 0.002089743 -0.001990829 0.001438131 -0.002783658 -0.003510725 0.001785122 0.003315948 0.002137432 0.005166856 0.000422022 0.000355219 -0.001558080 -0.003404377 0.002744639 -0.003209404 0.003075280 -0.001479318 -0.004535573 -0.000405461 0.001067590 0.006656487 0.001493072 0.001935452 -0.012042585 0.000376670 -0.004619746 0.004498769 -0.006039231 0.004349325 -0.003622347 -0.009084949 0.002344127 -0.005356904 -0.002037938 0.006091722 0.016953969 0.005489896 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -725.643808618691 -725.643825146896 -0.000016528205 -725.643824657690 0.000000489206 -725.643825249754 -0.000000592064 -725.643825271851 -0.000000022097 -725.643825276874 -0.000000005023 -725.643825277226 -0.000000000352 -725.643825277231 -0.000000000005 -725.643825277256 -0.000000000025 -725.643825277 9 7.219470455996e+02 -3.899350478041e+03 1.346699169552e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 939524096 MDV= 745310946 LenX= 745310946 LenY= 745271301 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 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 -18.785937 -14.005599 -13.975565 -9.980216 -9.952668 -9.944517 -9.937035 -9.920162 -9.913675 -9.911808 -9.911291 -9.908531 -9.903765 -9.901784 -9.899903 -9.899341 -9.895536 -0.955806 -0.871362 -0.800774 -0.777888 -0.757200 -0.693603 -0.678103 -0.675160 -0.662449 -0.622356 -0.585804 -0.550902 -0.539478 -0.538677 -0.508195 -0.492773 -0.480633 -0.457580 -0.444704 -0.421436 -0.416397 -0.406685 -0.402907 -0.395731 -0.386504 -0.378051 -0.375322 -0.370137 -0.351844 -0.332742 -0.321689 -0.315837 -0.310901 -0.306133 -0.302255 -0.291732 -0.249035 -0.236028 -0.229859 -0.228075 -0.212876 -0.198797 -0.175436 -0.070350 -0.041174 -0.030074 -0.023478 0.024061 0.040423 0.073250 0.097740 0.101758 0.103057 0.116421 0.118306 0.128985 0.136629 0.142983 0.145565 0.147102 0.159460 0.160931 0.165431 0.171708 0.176056 0.180420 0.193443 0.208976 0.210947 0.212088 0.228185 0.234458 0.243833 0.257873 0.266119 0.271313 0.272948 0.273668 0.283615 0.292977 0.295676 0.303883 0.316187 0.331452 0.336768 0.345016 0.347687 0.357315 0.362982 0.364140 0.369716 0.376938 0.380812 0.388610 0.394187 0.397408 0.399481 0.406147 0.412706 0.417196 0.419375 0.423478 0.426842 0.443812 0.451941 0.453930 0.460316 0.475718 0.488194 0.503161 0.513853 0.541284 0.552275 0.561591 0.568240 0.600441 0.607790 0.617030 0.622276 0.627870 0.636116 0.649488 0.662395 0.681277 0.687111 0.702628 0.721081 0.727159 0.790067 0.831498 0.841039 0.880957 0.892300 0.898942 0.908448 0.924204 0.935092 0.944829 0.961901 0.973253 0.976142 0.994979 1.017440 1.023967 1.049687 1.055116 1.080403 1.110608 1.115947 1.134619 1.142815 1.167195 1.171745 1.186811 1.202640 1.219712 1.271496 1.290107 1.320034 1.419933 1.469033 1.492574 1.536790 1.739387 22.272875 22.352104 22.508665 22.522311 22.551568 22.555191 22.589363 22.600523 22.652423 22.673174 22.677216 22.681982 22.772475 22.780071 31.503138 31.601615 41.554994 29.117810 22.045329 22.045157 15.957574 15.955921 15.958575 15.955812 15.954026 15.954795 15.955832 15.956278 15.955768 15.954284 15.954456 15.956142 15.956084 15.954574 2.493288 1.889513 1.904412 1.526403 1.635962 1.636403 1.612294 1.662981 1.707910 1.664595 1.631628 1.464221 1.505354 1.564623 1.596395 1.256540 1.418090 1.288130 1.501282 1.339919 1.371342 1.330205 1.316273 1.419626 1.222081 1.268716 1.205577 1.299301 1.181616 1.173408 1.331961 1.408237 1.290479 1.476736 1.379245 1.621879 1.334882 2.050852 1.174079 1.336724 1.410979 1.876736 1.604226 1.546878 1.372137 1.454784 1.563028 1.795159 1.920745 1.420827 1.567003 1.614797 1.274161 1.714632 1.359729 1.136820 1.206749 1.132308 1.172093 1.278865 1.212446 1.519306 1.521417 1.322622 1.468613 1.478076 2.061522 1.033120 1.613597 1.089473 1.225094 1.383388 1.405618 1.214272 1.480518 1.355801 1.382576 1.423903 1.372538 1.652600 1.396009 2.042921 1.645170 1.543775 1.573035 1.441467 1.552771 2.129864 1.668405 1.741827 1.624119 1.589620 1.616723 1.821896 1.775586 1.552009 1.709380 1.659912 1.857326 1.865545 1.874166 1.666062 1.992906 2.008637 2.165730 2.196078 2.035686 1.909416 1.792421 2.021928 1.854887 2.269208 1.903448 2.200384 2.798695 2.066236 2.000593 2.267543 3.162626 3.042273 2.321848 2.032686 1.869051 2.347476 2.181062 2.976935 2.623407 2.588661 2.463377 2.646641 2.457020 2.851407 2.938675 2.720344 2.907020 2.896354 2.863311 2.849487 2.853649 2.893067 2.926368 2.902778 2.952487 2.977962 2.968278 2.868755 2.690992 2.822649 2.710614 2.612205 2.683028 2.655589 2.544600 2.763789 2.648382 2.868837 2.719245 2.675965 2.723385 3.371023 3.182136 2.942978 4.048981 5.413804 57.410698 57.408311 57.409109 57.393595 57.407736 57.406456 57.405764 57.400883 57.394846 57.394763 57.392780 57.396785 57.380720 57.381652 80.072769 80.068565 105.841211 7.219470455996D+02 PT6278.400S 2017-11-19T07:06:42.000+01:00 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 O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.334362 -0.088904 -0.603420 0.114675 0.320636 0.199312 0.036691 -0.350762 -0.380495 -0.415732 -0.360608 -0.226457 -0.226126 -0.228906 -0.218592 -0.235750 -0.522966 0.255758 0.247547 0.262821 0.249980 0.229180 0.229666 0.231863 0.232520 0.233263 0.354727 0.303758 0.227518 0.227089 0.236074 0.00000 -9.94452 -9.93704 -9.92016 -9.91368 -9.91181 -9.91129 -9.90853 -9.90376 -9.90178 -9.89990 -9.89934 -9.89554 -0.95581 -0.87136 -0.80077 -0.77789 -0.75720 -0.69360 -0.67810 -0.67516 -0.66245 -0.62236 -0.58580 -0.55090 -0.53948 -0.53868 -0.50820 -0.49277 -0.48063 -0.45758 -0.44470 -0.42144 -0.41640 -0.40668 -0.40291 -0.39573 -0.38650 -0.37805 -0.37532 -0.37014 -0.35184 -0.33274 -0.32169 -0.31584 -0.31090 -0.30613 -0.30225 -0.29173 -0.24904 -0.23603 -0.22986 -0.22808 -0.21288 -0.19880 -0.17544 -0.07035 -0.04117 -0.03007 -0.02348 0.02406 0.04042 0.07325 0.09774 0.10176 0.10306 0.11642 0.11831 0.12899 0.13663 0.14298 0.14556 0.14710 0.15946 0.16093 0.16543 0.17171 0.17606 0.18042 0.19344 0.20898 0.21095 0.21209 0.22818 0.23446 0.24383 0.25787 0.26612 0.27131 0.27295 0.27367 0.28362 0.29298 0.29568 0.30388 0.31619 0.33145 0.33677 0.34502 0.34769 0.35732 0.36298 0.36414 0.36972 0.37694 0.38081 0.38861 0.39419 0.39741 0.39948 0.40615 0.41271 0.41720 0.41938 0.42348 0.42684 0.44381 0.45194 0.45393 0.46032 0.47572 0.48819 0.50316 0.51385 0.54128 0.55228 0.56159 0.56824 0.60044 0.60779 0.61703 0.62228 0.62787 0.63612 0.64949 0.66239 0.68128 0.68711 0.70263 0.72108 0.72716 0.79007 0.83150 0.84104 0.88096 0.89230 0.89894 0.90845 0.92420 0.93509 0.94483 0.96190 0.97325 0.97614 0.99498 1.01744 1.02397 1.04969 1.05512 1.08040 1.11061 1.11595 1.13462 1.14282 1.16720 1.17174 1.18681 1.20264 1.21971 1.27150 1.29011 1.32003 1.41993 1.46903 1.49257 1.53679 1.73939 22.27287 22.35210 22.50867 22.52231 22.55157 22.55519 22.58936 22.60052 22.65242 22.67317 22.67722 22.68198 22.77248 22.78007 31.50314 31.60161 41.55499 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 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 -18.78594 -14.00560 -13.97556 -9.98022 -9.95267 -9.94452 -9.93704 -9.92016 -9.91368 -9.91181 -9.91129 -9.90853 -9.90376 -9.90178 -9.89990 -9.89934 -9.89554 -0.95581 -0.87136 -0.80077 -0.77789 -0.75720 -0.69360 -0.67810 -0.67516 -0.66245 -0.62236 -0.58580 -0.55090 -0.53948 -0.53868 -0.50820 -0.49277 -0.48063 -0.45758 -0.44470 -0.42144 -0.41640 -0.40668 -0.40291 -0.39573 -0.38650 -0.37805 -0.37532 -0.37014 -0.35184 -0.33274 -0.32169 -0.31584 -0.31090 -0.30613 -0.30225 -0.29173 -0.24904 -0.23603 -0.22986 -0.22808 -0.21288 -0.19880 -0.17544 -0.07035 -0.04117 -0.03007 -0.02348 0.02406 0.04042 0.07325 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0.25712 0.51403 0.25736 0.51114 0.24052 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 O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.359814 -0.123078 -0.661983 0.141921 0.304581 0.182951 0.104317 -0.355990 -0.363446 -0.381189 -0.344978 -0.225557 -0.234012 -0.226747 -0.240606 -0.232720 -0.520796 0.248542 0.275556 0.223938 0.246157 0.225947 0.227598 0.228404 0.226474 0.229884 0.389168 0.308226 0.230302 0.228609 0.248341 0.00000 -4.71286654e-01 -3.72012888e-01 -6.62408366e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1979 -0.9456 -1.6837 2.2724 -86.4231 -99.6768 -90.5760 -1.1286 2.4661 5.3080 5.8022 -7.4515 1.6493 -1.1286 2.4661 5.3080 -32.4992 -22.7534 -13.3068 10.7362 -2.8691 4.6073 -23.8046 9.6735 -11.3399 7.4417 -4752.2141 -485.1934 -892.2330 48.6621 -9.5766 -59.4009 -164.2152 23.7818 -156.2541 -1047.4527 -983.1101 -227.9595 4.8719 4.2302 5.3583 0 -725.6438253 4.498E-9 2.596E-5 4.3137983,-5.5400292,1.2262309,-0.8390534,1.8334757,3.9463409 C01 [X(C14H14N2O1)] -0.4712867 -0.3720129 -0.6624084 @ 0.000079735 0.000032931 -0.000004506 -0.000029102 -0.000043491 0.000093472 0.000020751 -0.000015031 -0.000006776 0.000054663 0.000011583 -0.000061028 0.000026440 -0.000036518 0.000005571 -0.000073728 -0.000008778 0.000023087 -0.000043639 0.000081348 -0.000072084 0.000015895 0.000007673 0.000003358 -0.000016988 -0.000005020 0.000012604 -0.000018540 0.000014185 -0.000015729 0.000029029 0.000043576 0.000015128 -0.000017155 0.000003636 0.000014761 0.000003684 -0.000018499 -0.000027158 0.000020687 0.000017207 -0.000010313 -0.000005030 -0.000007870 0.000012654 0.000005789 -0.000007636 -0.000004236 -0.000043530 -0.000044544 0.000004566 0.000001718 -0.000003369 -0.000004401 0.000006184 -0.000004790 -0.000000263 0.000006263 -0.000009916 0.000021459 -0.000009429 -0.000001993 -0.000002275 0.000004929 0.000003427 -0.000007491 -0.000002946 0.000005538 0.000002328 -0.000006701 -0.000013105 -0.000000268 0.000000151 0.000002904 0.000007570 0.000003271 -0.000001316 0.000008789 -0.000023536 -0.000014811 -0.000013194 0.000007805 0.000002957 0.000013521 -0.000002165 0.000011535 -0.000008155 -0.000009541 -0.000006908 0.000002410 0.000015037 0.000005097 -0.000003399 212.16259999999988 AuxInfo=1/0/N:17,16,14,15,12,13,9,10,8,11,5,4,6,7,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2/rA:31ON2NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s2;;s1s4;s2s3s5;s4;s5;s5;s6;s8;s11s12;s9;s10;s14s15;s1;s8;s9;s10;s11;s12;s13;s14;s15;s16;s3;s3;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000211747 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C14H14N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 212.16259999999988 0 1 AuxInfo=1/0/N:17,16,14,15,12,13,9,10,8,11,5,4,6,7,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2/rA:31ON2NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s2;;s1s4;s2s3s5;s4;s5;s5;s6;s8;s11s12;s9;s10;s14s15;s1;s8;s9;s10;s11;s12;s13;s14;s15;s16;s3;s3;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-517.inp" -scrdir="/scratch/" chk=000211747-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 000211747 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000158 0.000052 0.034850 0.009654 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.831982e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1105.0604104678 198 464 198 60 60 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 31 31 31 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 0 212.16259999999988 AuxInfo=1/0/N:17,16,14,15,12,13,9,10,8,11,5,4,6,7,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2/rA:31ON2NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s2;;s1s4;s2s3s5;s4;s5;s5;s6;s8;s11s12;s9;s10;s14s15;s1;s8;s9;s10;s11;s12;s13;s14;s15;s16;s3;s3;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.035271 0.000000 2.731107 2.418355 0.000000 2.492925 1.410155 3.006319 0.000000 4.533359 2.413496 2.457913 3.774854 0.000000 1.431588 2.553812 3.192445 1.434054 4.651794 0.000000 3.145433 1.324488 1.386465 2.454522 1.501909 3.193337 0.000000 3.761356 2.407503 4.272542 1.429410 4.721858 2.431283 3.599140 0.000000 5.541302 2.836536 3.718479 4.208130 1.419580 5.365284 2.521176 4.790284 0.000000 5.185620 3.694341 2.914979 4.981186 1.420948 5.626627 2.554945 6.054786 2.445747 0.000000 2.424553 3.821141 4.474496 2.486177 6.023037 1.409541 4.559198 2.812786 6.654085 7.022245 0.000000 4.242698 3.722468 5.297023 2.481578 6.074251 2.812208 4.849395 1.407027 6.195828 7.367317 2.437774 0.000000 3.729865 4.285913 5.387748 2.880746 6.636727 2.446863 5.248702 2.449302 7.017021 7.796007 1.410921 1.417045 0.000000 6.849628 4.235469 4.888032 5.610776 2.456983 6.755704 3.822278 6.138037 1.409241 2.822662 8.056134 7.541705 8.409280 0.000000 6.568817 4.854927 4.311956 6.214754 2.460714 6.968472 3.847906 7.171371 2.824172 1.412816 8.366179 8.533168 9.072615 2.445341 0.000000 7.297220 5.076854 5.132070 6.483155 2.845088 7.459057 4.346735 7.211962 2.450036 2.449678 8.825527 8.614278 9.348017 1.416123 1.413428 0.000000 1.480256 3.389340 3.393264 3.182854 4.609180 2.440185 3.505972 4.448757 5.568873 5.130882 3.393768 5.040211 4.620170 6.757156 6.404517 7.125865 0.000000 4.640669 2.557606 4.659640 2.157607 4.576699 3.414919 3.747587 1.094836 4.329665 5.981139 3.907408 2.183840 3.448336 5.580028 6.942437 6.778269 5.207385 0.000000 5.458340 2.479588 4.005325 3.695418 2.157622 5.007701 2.684315 3.999794 1.093970 3.424853 6.181146 5.392447 6.352605 2.191829 3.917734 3.452259 5.570754 3.390735 0.000000 4.843894 4.044937 2.636818 5.162245 2.190389 5.535582 2.788328 6.383967 3.445195 1.096743 6.908076 7.603158 7.838816 3.918550 2.168746 3.435922 4.797662 6.486240 4.334279 0.000000 2.597547 4.702819 4.970601 3.459855 6.756123 2.154503 5.276789 3.907606 7.518735 7.619597 1.095357 3.443890 2.192500 8.909237 8.998026 9.577830 3.508183 5.001969 7.133243 7.364203 0.000000 5.338336 4.576193 6.266710 3.465690 6.858179 3.907822 5.738637 2.168767 6.804326 8.202207 3.433878 1.095663 2.183068 8.086699 9.296289 9.250530 6.102542 2.513703 5.900243 8.520334 4.358896 0.000000 4.601949 5.380530 6.398531 3.975766 7.727479 3.439262 6.329914 3.444356 8.098165 8.875813 2.178322 2.188846 1.095056 9.486343 10.161439 10.439132 5.474792 4.359787 7.407371 8.887915 2.534968 2.525408 0.000000 7.678293 4.886396 5.843766 6.191429 3.447153 7.438225 4.693208 6.506086 2.172883 3.918386 8.672122 7.882798 8.878196 1.095728 3.438970 2.180563 7.578160 5.796457 2.529183 5.014199 9.586424 8.301381 9.928998 0.000000 7.224743 5.818631 4.972102 7.140880 3.450740 7.775925 4.728601 8.169785 3.919862 2.175972 9.175904 9.509565 9.969184 3.440066 1.095762 2.179265 7.006018 7.994091 5.013320 2.489865 9.729094 10.308143 11.050203 4.346911 0.000000 8.376647 6.146324 6.202571 7.553170 3.940856 8.547145 5.442467 8.232460 3.443175 3.442974 9.911517 9.637967 10.411297 2.183982 2.180525 1.095770 8.153881 7.738666 4.362503 4.338825 10.668149 10.233643 11.500677 2.515073 2.512531 0.000000 1.870704 2.695511 1.029317 2.800440 3.378280 2.529516 2.086214 4.120809 4.582966 3.860095 3.708045 4.931575 4.771289 5.817623 5.270584 6.108303 2.810490 4.733087 4.730070 3.461303 4.065425 5.964500 5.722970 6.743440 5.888357 7.183607 0.000000 3.585367 3.306313 1.017447 3.998598 2.627499 4.171124 2.094646 5.210444 3.959564 2.622823 5.405006 6.239226 6.328658 4.927069 3.937439 4.923173 4.179681 5.520117 4.452666 2.140075 5.827908 7.180982 7.314285 5.942676 4.441931 5.935325 1.776606 0.000000 2.125728 4.081756 4.432217 3.617780 5.559452 2.733466 4.446769 4.661791 6.387339 6.158932 3.289783 5.015145 4.445978 7.581646 7.393681 8.034300 1.105655 5.485612 6.266980 5.873324 3.259506 6.025439 5.165702 8.326341 8.012918 9.046779 3.787103 5.257996 0.000000 2.073107 4.154847 3.563407 4.121442 4.900712 3.343890 3.948902 5.454999 6.017670 5.121311 4.256113 6.061873 5.568254 7.101684 6.363521 7.258721 1.100772 6.193298 6.198309 4.581831 4.186126 7.139283 6.378877 8.006144 6.806871 8.250269 2.995526 4.133797 1.808383 0.000000 2.141290 2.767509 3.224831 2.935754 3.837921 2.719918 2.937391 4.189538 4.668767 4.442189 3.881520 5.026098 4.912143 5.808232 5.631083 6.228589 1.105765 4.754574 4.682264 4.296971 4.252324 6.037858 5.865111 6.590791 6.304368 7.238600 2.964978 4.028048 1.808939 1.810647 0.000000 C14H14N2O 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 0 212.16259999999988 AuxInfo=1/0/N:17,16,14,15,12,13,9,10,8,11,5,4,6,7,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2/rA:31ON2NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s2;;s1s4;s2s3s5;s4;s5;s5;s6;s8;s11s12;s9;s10;s14s15;s1;s8;s9;s10;s11;s12;s13;s14;s15;s16;s3;s3;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0837285 0.2483624 0.2140143 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= 8515 NPrTT= 43764 LenC2= 7661 LenP2D= 25297. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 6.67D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 193 193 193 193 193 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -725.398263451135 -725.486631595218 -0.088368144083 -725.594716395871 -0.108084800652 -725.610268003816 -0.015551607945 -725.639590469131 -0.029322465316 -725.643294661388 -0.003704192256 -725.643682866691 -0.000388205303 -725.643702820678 -0.000019953987 -725.643705039010 -0.000002218332 -725.643786849966 -0.000081810956 -725.643787033896 -0.000000183930 -725.643787085691 -0.000000051795 -725.643787206043 -0.000000120352 -725.643787214841 -0.000000008798 -725.643787215239 -0.000000000398 -725.643787215292 -0.000000000053 -725.643787215289 0.000000000004 -725.643787215 17 7.219471803999e+02 -3.899350535061e+03 1.346699156978e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153679. IVT= 138928 IEndB= 138928 NGot= 939524096 MDV= 745310618 LenX= 745310618 LenY= 745270973 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= 19701 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198023995. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 8.63D-15 1.04D-09 XBig12= 7.21D+02 1.78D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.63D-15 1.04D-09 XBig12= 8.75D+01 2.52D+00. 93 vectors produced by pass 2 Test12= 8.63D-15 1.04D-09 XBig12= 4.70D-01 6.61D-02. 93 vectors produced by pass 3 Test12= 8.63D-15 1.04D-09 XBig12= 1.30D-04 8.56D-04. 69 vectors produced by pass 4 Test12= 8.63D-15 1.04D-09 XBig12= 2.77D-08 2.15D-05. 7 vectors produced by pass 5 Test12= 8.63D-15 1.04D-09 XBig12= 3.33D-12 1.53D-07. 2 vectors produced by pass 6 Test12= 8.63D-15 1.04D-09 XBig12= 1.22D-15 2.55D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 450 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 289.327 15.941 171.493 3.788 -12.272 85.866 510.959 40.914 366.764 4.521 -51.984 144.831 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1901.600S 2017-11-19T07:14:44.000+01:00 -18.78592 -14.00560 -13.97556 -9.98022 -9.95266 -9.94452 -9.93703 -9.92017 -9.91368 -9.91181 -9.91129 -9.90853 -9.90377 -9.90179 -9.89991 -9.89934 -9.89554 -0.95580 -0.87136 -0.80077 -0.77788 -0.75720 -0.69360 -0.67810 -0.67516 -0.66245 -0.62236 -0.58580 -0.55090 -0.53948 -0.53868 -0.50820 -0.49277 -0.48063 -0.45758 -0.44470 -0.42143 -0.41640 -0.40668 -0.40291 -0.39573 -0.38651 -0.37805 -0.37532 -0.37014 -0.35185 -0.33274 -0.32169 -0.31584 -0.31090 -0.30613 -0.30225 -0.29173 -0.24904 -0.23602 -0.22986 -0.22807 -0.21287 -0.19879 -0.17544 -0.07035 -0.04117 -0.03007 -0.02348 0.02406 0.04043 0.07325 0.09774 0.10175 0.10305 0.11642 0.11831 0.12899 0.13662 0.14298 0.14557 0.14711 0.15948 0.16093 0.16543 0.17171 0.17605 0.18042 0.19344 0.20896 0.21096 0.21209 0.22819 0.23447 0.24383 0.25787 0.26612 0.27132 0.27290 0.27366 0.28357 0.29294 0.29566 0.30387 0.31623 0.33144 0.33679 0.34500 0.34771 0.35732 0.36297 0.36413 0.36972 0.37695 0.38080 0.38858 0.39417 0.39745 0.39949 0.40618 0.41271 0.41720 0.41935 0.42350 0.42684 0.44381 0.45193 0.45393 0.46029 0.47574 0.48814 0.50314 0.51386 0.54130 0.55227 0.56159 0.56823 0.60044 0.60778 0.61705 0.62227 0.62786 0.63608 0.64956 0.66248 0.68129 0.68712 0.70263 0.72109 0.72716 0.79007 0.83152 0.84101 0.88094 0.89228 0.89894 0.90844 0.92419 0.93508 0.94480 0.96190 0.97321 0.97614 0.99496 1.01746 1.02397 1.04965 1.05515 1.08041 1.11056 1.11594 1.13460 1.14281 1.16716 1.17175 1.18681 1.20263 1.21970 1.27146 1.29013 1.32002 1.41993 1.46904 1.49254 1.53679 1.73941 22.27287 22.35210 22.50866 22.52231 22.55157 22.55519 22.58936 22.60052 22.65242 22.67317 22.67721 22.68198 22.77247 22.78007 31.50314 31.60162 41.55501 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 O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.359858 -0.123177 -0.661939 0.142208 0.304751 0.183064 0.104074 -0.356022 -0.363302 -0.381352 -0.344976 -0.225640 -0.234037 -0.226783 -0.240578 -0.232711 -0.520859 0.248531 0.275493 0.224035 0.246087 0.225967 0.227609 0.228433 0.226445 0.229881 0.389143 0.308231 0.230306 0.228636 0.248338 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 O N N C C C C C C C C C C C C C C -0.359858 -0.123177 0.035436 0.142208 0.304751 0.183064 0.104074 -0.107491 -0.087809 -0.157317 -0.098889 0.000327 -0.006428 0.001650 -0.014133 -0.002829 0.186421 0.00000 4.68036809e-01 7.61485965e-01 1.46613344e-02 2.89327160e+02 1.59413786e+01 1.71492567e+02 3.78775065e+00 -1.22723521e+01 8.58655145e+01 -7.6948 -4.3097 -0.0005 0.0005 0.0008 4.4473 41.1799 45.7531 67.9970 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 41.1401 45.7455 67.9840 96.6064 121.0187 126.7571 140.8344 171.3725 205.2980 262.8759 283.6620 308.5764 354.0507 402.1648 410.0603 440.7131 472.9512 483.2485 517.0031 518.4849 570.4982 579.3331 616.0913 641.6241 665.5054 701.2448 703.4783 731.8854 743.7890 761.0731 775.4412 787.7873 822.0492 857.1292 866.2249 934.8783 941.7828 950.3534 976.9519 983.6273 989.7262 1003.7076 1022.0141 1026.9675 1049.3407 1079.6643 1093.1854 1117.2614 1139.0833 1149.9286 1159.7825 1171.4080 1176.7127 1185.7266 1237.1238 1261.3138 1311.8846 1352.3538 1369.0278 1385.5281 1423.1069 1433.8798 1439.6107 1457.3688 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