Gaussian 09 GINC-KIMIK2025 CBGUSER 000239639 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 248.15009999999984 0 1 AuxInfo=1/0/N:19,17,18,11,12,13,15,10,8,9,7,14,16,6,5,2,3,4,1/E:(2,3)(4,5)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:29OO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3s4;;;s7;s1;s7s9;s8;s8;s9;s1s5;s13s14;s2s6s7;s11;s12;s17s18;s10;s11;s12;s13;s15;s17;s18;s19;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-977.inp" -scrdir="/scratch/" chk=000239639.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 000239639 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 1 1 2 3 4 5 6 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 13 14 15 17 17 18 18 19 9 14 16 5 5 14 16 28 29 8 10 16 11 12 10 13 20 17 21 18 22 15 23 15 24 19 25 19 26 27 1.4013 1.4071 1.2196 1.218 1.2192 1.4512 1.3871 1.0107 1.013 1.4768 1.3437 1.5151 1.4049 1.405 1.4465 1.3834 1.1014 1.3964 1.0962 1.3968 1.0888 1.4304 1.0762 1.3793 1.0796 1.3988 1.0898 1.399 1.0892 1.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 3 3 4 16 16 28 8 8 10 7 7 11 1 1 10 7 7 9 8 8 17 8 8 18 9 9 15 1 1 5 13 13 14 2 2 6 11 11 19 12 12 19 17 17 18 1 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 18 18 18 19 19 19 14 4 14 14 28 29 29 10 16 16 11 12 12 10 13 13 9 20 20 17 21 21 18 22 22 15 23 23 5 15 15 14 24 24 6 7 7 19 25 25 19 26 26 18 27 27 104.9855 126.0707 116.8877 117.0416 122.4368 118.8487 115.0181 121.9602 114.3903 123.5605 120.0095 120.0311 119.9592 115.1003 110.3683 134.5057 126.2618 120.1509 113.5805 119.834 119.7394 120.4262 119.8091 120.2366 119.9507 107.3191 127.0773 125.5967 113.6148 111.0903 135.2918 106.2337 126.6246 127.1415 121.5165 122.0838 116.287 120.1892 119.7413 120.0691 120.1863 119.8504 119.9633 120.0193 119.9978 119.9826 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 9 9 3 3 4 4 28 28 29 29 10 10 16 16 8 8 16 16 8 8 10 10 7 7 12 12 7 7 11 11 1 1 13 13 1 1 10 10 8 8 21 21 8 8 22 22 9 9 23 23 1 1 5 5 11 11 25 25 12 12 26 26 1 1 1 1 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 9 9 14 14 14 14 14 14 16 16 16 16 8 8 8 8 10 10 10 10 16 16 16 16 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 17 17 17 17 18 18 18 18 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 10 13 5 15 1 15 1 15 2 7 2 7 11 12 11 12 9 20 9 20 2 6 2 6 17 21 17 21 18 22 18 22 7 20 7 20 15 23 15 23 19 25 19 25 19 26 19 26 14 24 14 24 13 24 13 24 18 27 18 27 17 27 17 27 -178.9833 -0.5582 -179.107 0.3532 -177.9015 2.8144 2.1357 -177.1484 165.5901 -18.1923 8.3458 -175.4367 129.804 -50.0727 -46.8819 133.2415 178.3711 -2.6436 -5.2515 173.7337 67.6773 -108.5169 -108.9483 74.8575 -179.2963 0.9341 0.5804 -179.1892 179.646 -1.0461 -0.2307 179.0771 -41.7559 139.2016 140.3145 -38.7281 0.5548 179.6361 178.555 -2.3638 -0.4708 179.7563 179.2972 -0.4757 -0.2299 179.703 -179.5397 0.3932 -0.3186 179.5635 -179.4171 0.465 -0.0268 -179.9081 179.2701 -0.6112 0.0111 -179.7991 179.7833 -0.027 0.3412 -179.8485 -179.5916 0.2187 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 174 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 29 29 29 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= 9045 NPrTT= 47400 LenC2= 7870 LenP2D= 25938. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 9.27D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 38 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00134 0.00441 0.00612 0.00798 0.01270 0.01599 0.01652 0.01764 0.01826 0.01906 0.01934 0.02019 0.02087 0.02102 0.02102 0.02106 0.02112 0.02115 0.02126 0.02232 0.02281 0.02464 0.03067 0.03507 0.04928 0.10105 0.13441 0.14979 0.15551 0.15868 0.15905 0.15994 0.15999 0.16003 0.16013 0.16109 0.18754 0.20774 0.21951 0.22013 0.22205 0.22723 0.23533 0.24220 0.24628 0.24871 0.25070 0.26178 0.27315 0.28941 0.32851 0.33849 0.33999 0.34575 0.34838 0.34857 0.34896 0.34934 0.35605 0.36127 0.36724 0.37514 0.38126 0.41363 0.41620 0.42141 0.42267 0.45148 0.45364 0.45483 0.45733 0.45901 0.46146 0.46495 0.47575 0.49906 0.50827 0.60153 0.68646 0.88457 0.95483 RFO step: Lambda=-8.01553638D-08. 1 2 3 0.00250385 0.00000275 0.00000000 0.00000179 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 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 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 2.67204 2.64331 2.39684 2.45937 2.44875 2.70147 2.59654 1.92563 1.93046 2.80366 2.61127 2.88550 2.69489 2.69739 2.71748 2.66233 2.07266 2.66359 2.06830 2.66164 2.07082 2.69919 2.05627 2.63349 2.05351 2.67269 2.06982 2.67489 2.07030 2.07002 1.85278 2.18297 2.02638 2.07380 2.11672 2.06752 2.06742 2.12407 2.02981 2.12457 2.10742 2.11179 2.06382 2.09212 1.89805 2.29297 2.24392 2.06401 1.97435 2.10611 2.08367 2.09278 2.10964 2.09337 2.07944 1.88285 2.18795 2.21228 2.05473 1.93826 2.28990 1.85279 2.24003 2.19037 2.15234 2.09551 2.03354 2.10259 2.08636 2.09422 2.09886 2.08953 2.09468 2.08520 2.09995 2.09800 -3.13983 -0.00688 3.12080 0.00223 3.11927 -0.05087 -0.03110 3.08194 3.02580 -0.18018 0.15549 -3.05049 2.69164 -0.46931 -0.34721 2.77503 3.09960 -0.09106 -0.15031 2.94222 1.38583 -1.69359 -1.65299 1.55078 3.14021 -0.03970 0.01745 3.12073 -3.14014 -0.04009 -0.01743 3.08262 -0.18380 3.00478 2.96870 -0.12591 0.00893 3.13598 3.14054 -0.01560 -0.00632 3.12901 -3.10940 0.02593 0.00622 3.13223 -3.09416 0.03185 -0.00737 3.13547 -3.13416 0.00868 0.00318 -3.13962 -3.11134 0.02905 -0.00529 -3.13810 -3.14060 0.00979 0.00534 3.13815 -3.12062 0.01219 0.00003 0.00004 0.00003 -0.00008 0.00003 0.00006 0.00000 0.00000 0.00002 0.00003 -0.00002 0.00000 -0.00002 0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00003 0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00003 -0.00003 0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00004 0.00000 0.00004 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00008 0.00002 0.00008 0.00001 -0.00006 0.00000 0.00001 0.00006 0.00002 -0.00004 0.00000 0.00003 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00004 -0.00009 0.00000 -0.00003 0.00001 0.00003 0.00005 -0.00006 0.00000 -0.00005 0.00002 0.00003 -0.00007 0.00000 0.00006 -0.00002 -0.00004 0.00005 0.00001 -0.00002 0.00001 -0.00002 0.00002 0.00000 -0.00005 0.00000 0.00004 0.00001 -0.00003 0.00002 0.00000 -0.00005 0.00004 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00013 -0.00004 0.00003 0.00007 0.00003 -0.00002 0.00008 0.00003 -0.00014 -0.00039 0.00006 -0.00019 -0.00042 -0.00050 -0.00052 -0.00061 0.00013 -0.00004 0.00024 0.00007 0.00021 0.00045 0.00011 0.00035 -0.00002 0.00004 0.00006 0.00012 0.00003 -0.00004 -0.00005 -0.00012 0.00011 0.00028 -0.00001 0.00016 0.00000 -0.00005 0.00011 0.00006 -0.00003 -0.00002 -0.00008 -0.00007 0.00001 -0.00002 0.00007 0.00004 0.00004 -0.00006 0.00009 -0.00002 -0.00007 0.00003 -0.00002 0.00008 -0.00002 0.00002 -0.00003 0.00001 0.00003 -0.00001 0.00006 0.00002 0.00005 0.00012 0.00007 -0.00017 0.00002 0.00014 -0.00002 -0.00001 0.00002 0.00016 -0.00007 -0.00010 -0.00006 0.00000 -0.00001 -0.00008 0.00003 -0.00001 0.00001 0.00001 0.00001 0.00005 -0.00002 -0.00008 0.00000 0.00002 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00005 0.00009 -0.00004 0.00007 0.00008 0.00003 -0.00037 -0.00017 0.00052 0.00025 -0.00035 0.00009 -0.00001 -0.00003 0.00004 0.00011 -0.00017 0.00006 -0.00010 -0.00005 0.00012 -0.00002 -0.00009 0.00011 0.00005 0.00004 -0.00009 -0.00005 -0.00002 0.00007 0.00000 -0.00010 0.00010 -0.00024 -0.00001 0.00025 0.00005 -0.00004 -0.00001 -0.00004 0.00001 0.00003 0.00002 -0.00002 0.00000 0.00005 -0.00027 0.00039 0.00042 0.00038 0.00034 0.00041 0.00037 0.00005 0.00008 -0.00072 -0.00069 -0.00263 -0.00295 -0.00246 -0.00277 -0.00032 -0.00039 -0.00055 -0.00062 -0.00218 -0.00221 -0.00195 -0.00198 0.00030 -0.00053 0.00062 -0.00022 -0.00007 -0.00007 -0.00038 -0.00038 -0.00044 -0.00037 -0.00004 0.00003 0.00002 0.00019 -0.00035 -0.00019 -0.00043 -0.00066 0.00042 0.00019 -0.00005 0.00012 -0.00005 0.00012 0.00023 0.00017 0.00006 0.00000 -0.00041 -0.00035 -0.00037 -0.00031 -0.00001 0.00006 0.00022 0.00030 0.00025 0.00017 0.00008 0.00001 0.00003 0.00013 0.00015 -0.00015 0.00010 0.00015 -0.00008 -0.00001 0.00004 0.00022 -0.00005 -0.00013 -0.00006 0.00002 -0.00001 -0.00007 0.00002 0.00000 0.00001 0.00003 0.00002 0.00006 0.00000 -0.00008 0.00001 0.00004 0.00000 -0.00003 0.00000 0.00001 -0.00001 -0.00005 0.00010 -0.00005 0.00011 -0.00001 0.00003 -0.00040 -0.00016 0.00055 0.00030 -0.00041 0.00010 -0.00006 -0.00001 0.00007 0.00004 -0.00017 0.00012 -0.00012 -0.00008 0.00017 -0.00002 -0.00011 0.00012 0.00003 0.00006 -0.00009 -0.00010 -0.00002 0.00011 0.00000 -0.00013 0.00012 -0.00023 -0.00006 0.00029 0.00006 -0.00005 -0.00001 -0.00006 0.00002 0.00004 0.00002 -0.00002 0.00000 -0.00008 -0.00031 0.00042 0.00049 0.00041 0.00032 0.00050 0.00040 -0.00009 -0.00031 -0.00067 -0.00088 -0.00304 -0.00345 -0.00298 -0.00338 -0.00019 -0.00044 -0.00031 -0.00055 -0.00197 -0.00176 -0.00184 -0.00163 0.00028 -0.00050 0.00068 -0.00010 -0.00004 -0.00011 -0.00043 -0.00050 -0.00034 -0.00010 -0.00005 0.00019 0.00002 0.00014 -0.00024 -0.00012 -0.00046 -0.00068 0.00033 0.00011 -0.00005 0.00009 0.00003 0.00017 0.00027 0.00011 0.00015 -0.00001 -0.00048 -0.00032 -0.00039 -0.00023 -0.00003 0.00009 0.00019 0.00031 0.00028 0.00016 0.00014 0.00002 2.67207 2.64344 2.39699 2.45921 2.44885 2.70162 2.59646 1.92562 1.93050 2.80387 2.61122 2.88537 2.69483 2.69741 2.71747 2.66226 2.07268 2.66360 2.06830 2.66167 2.07084 2.69925 2.05627 2.63342 2.05352 2.67273 2.06983 2.67486 2.07030 2.07003 1.85277 2.18292 2.02648 2.07375 2.11684 2.06751 2.06745 2.12367 2.02965 2.12512 2.10772 2.11138 2.06392 2.09205 1.89804 2.29305 2.24396 2.06384 1.97447 2.10599 2.08358 2.09295 2.10962 2.09326 2.07956 1.88288 2.18801 2.21219 2.05463 1.93824 2.29001 1.85279 2.23990 2.19049 2.15211 2.09545 2.03383 2.10265 2.08630 2.09421 2.09881 2.08955 2.09472 2.08522 2.09993 2.09800 -3.13991 -0.00719 3.12122 0.00272 3.11968 -0.05056 -0.03060 3.08234 3.02571 -0.18049 0.15483 -3.05137 2.68859 -0.47276 -0.35018 2.77165 3.09941 -0.09149 -0.15062 2.94166 1.38386 -1.69535 -1.65483 1.54915 3.14049 -0.04020 0.01813 3.12063 -3.14018 -0.04020 -0.01786 3.08212 -0.18414 3.00468 2.96864 -0.12572 0.00895 3.13612 3.14030 -0.01572 -0.00678 3.12833 -3.10907 0.02604 0.00618 3.13232 -3.09413 0.03202 -0.00710 3.13558 -3.13401 0.00867 0.00270 -3.13994 -3.11173 0.02882 -0.00533 -3.13801 -3.14041 0.01010 0.00562 3.13832 -3.12048 0.01222 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000016 0.008326 0.002504 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.036572e-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 1 1 2 3 4 5 6 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 13 14 15 17 17 18 18 19 9 14 16 5 5 14 16 28 29 8 10 16 11 12 10 13 20 17 21 18 22 15 23 15 24 19 25 19 26 27 1.414 1.3988 1.2684 1.3014 1.2958 1.4296 1.374 1.019 1.0216 1.4836 1.3818 1.5269 1.4261 1.4274 1.438 1.4088 1.0968 1.4095 1.0945 1.4085 1.0958 1.4284 1.0881 1.3936 1.0867 1.4143 1.0953 1.4155 1.0956 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 3 3 4 16 16 28 8 8 10 7 7 11 1 1 10 7 7 9 8 8 17 8 8 18 9 9 15 1 1 5 13 13 14 2 2 6 11 11 19 12 12 19 17 17 18 1 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 18 18 18 19 19 19 14 4 14 14 28 29 29 10 16 16 11 12 12 10 13 13 9 20 20 17 21 21 18 22 22 15 23 23 5 15 15 14 24 24 6 7 7 19 25 25 19 26 26 18 27 27 106.1567 125.0749 116.1031 118.8199 121.2793 118.4599 118.4543 121.7004 116.2994 121.7288 120.746 120.9969 118.2482 119.8695 108.7504 131.3778 128.5673 118.2591 113.1219 120.6711 119.3853 119.9072 120.8733 119.9413 119.1433 107.8794 125.3602 126.7545 117.7276 111.0541 131.2016 106.157 128.3443 125.4987 123.3202 120.0639 116.5133 120.4696 119.5394 119.9901 120.2561 119.7215 120.0163 119.4733 120.3185 120.2063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 9 9 3 3 4 4 28 28 29 29 10 10 16 16 8 8 16 16 8 8 10 10 7 7 12 12 7 7 11 11 1 1 13 13 1 1 10 10 8 8 21 21 8 8 22 22 9 9 23 23 1 1 5 5 11 11 25 25 12 12 26 1 1 1 1 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 9 9 14 14 14 14 14 14 16 16 16 16 8 8 8 8 10 10 10 10 16 16 16 16 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 17 17 17 17 18 18 18 18 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 10 13 5 15 1 15 1 15 2 7 2 7 11 12 11 12 9 20 9 20 2 6 2 6 17 21 17 21 18 22 18 22 7 20 7 20 15 23 15 23 19 25 19 25 19 26 19 26 14 24 14 24 13 24 13 24 18 27 18 27 17 27 17 -179.8991 -0.3942 178.8088 0.1277 178.7212 -2.9148 -1.7818 176.5822 173.3657 -10.3238 8.9091 -174.7804 154.2195 -26.8896 -19.8935 158.9974 177.5939 -5.2173 -8.6123 168.5765 79.4021 -97.0358 -94.7091 88.853 179.9207 -2.2746 1.0 178.8047 -179.9166 -2.2968 -0.9987 176.6211 -10.5311 172.1612 170.0938 -7.2139 0.5119 179.6786 179.9397 -0.8937 -0.3622 179.279 -178.1555 1.4858 0.3564 179.4634 -177.2821 1.8249 -0.4225 179.6492 -179.5743 0.4975 0.1819 -179.8872 -178.2664 1.6645 -0.3032 -179.7997 -179.9429 0.5607 0.306 179.803 -178.7984 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 248.15009999999984 AuxInfo=1/0/N:19,17,18,11,12,13,15,10,8,9,7,14,16,6,5,2,3,4,1/E:(2,3)(4,5)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:29OO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3s4;;;s7;s1;s7s9;s8;s8;s9;s1s5;s13s14;s2s6s7;s11;s12;s17s18;s10;s11;s12;s13;s15;s17;s18;s19;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.870596 0.000000 3.496326 6.625656 0.000000 2.577576 5.267795 2.172226 0.000000 2.392041 5.563258 1.218003 1.219177 0.000000 2.703611 2.275984 5.350913 3.537980 4.166455 0.000000 2.962060 2.397090 6.412753 5.123007 5.274164 2.465999 0.000000 4.383370 3.083727 7.852055 6.452832 6.694761 3.452808 1.476816 0.000000 1.401286 3.858095 4.505518 3.954489 3.567328 3.386717 2.489359 3.838983 0.000000 2.403237 3.393547 5.826250 4.906205 4.782940 3.212883 1.343672 2.467226 1.446474 0.000000 5.427051 3.011317 8.803495 7.388103 7.659575 4.105179 2.495992 1.404869 4.880536 3.593229 0.000000 4.993865 4.422767 8.448742 7.027335 7.292880 4.311122 2.496369 1.404993 4.450304 3.059143 2.432912 0.000000 2.286235 4.885135 4.309818 4.449174 3.692059 4.630122 3.755369 5.037481 1.383413 2.609892 5.989704 5.623245 0.000000 1.407058 4.914513 2.277803 2.280628 1.451234 3.863007 4.291331 5.735848 2.227795 3.575155 6.731436 6.348196 2.247516 0.000000 2.297567 5.462227 2.984981 3.624915 2.617920 4.867825 4.689042 6.089388 2.266700 3.703454 7.050520 6.695972 1.430369 1.379251 0.000000 2.951829 1.219596 6.006188 4.519328 4.859612 1.387097 1.515131 2.514880 3.040375 2.520312 2.992998 3.681735 4.260709 4.177786 4.843300 0.000000 6.729674 4.316822 10.143718 8.669493 8.985191 5.329537 3.775677 2.423909 6.150086 4.784456 1.396362 2.801207 7.241065 8.059874 8.360309 4.332318 0.000000 6.386906 5.392160 9.838341 8.363808 8.675381 5.486579 3.776194 2.424094 5.817482 4.400892 2.800939 1.396804 6.944665 7.744358 8.066406 4.830699 2.423266 0.000000 7.139920 5.351468 10.609891 9.103230 9.436948 5.919367 4.275510 2.798718 6.546275 5.112152 2.423019 2.423539 7.657011 8.503920 8.808946 5.095451 1.398838 1.399036 0.000000 3.275160 4.325132 6.561333 5.797083 5.587092 4.239698 2.122583 2.695907 2.140128 1.101444 3.847411 2.894562 2.932578 4.306277 4.196468 3.516996 4.828860 4.116542 4.940279 0.000000 5.404968 2.337979 8.607936 7.259752 7.505269 3.981030 2.707160 2.168701 4.912405 3.825416 1.096222 3.424731 5.940628 6.615466 6.922416 2.747440 2.168394 3.897105 3.419036 4.269989 0.000000 4.613611 4.915412 7.961924 6.602188 6.835830 4.357053 2.713567 2.167966 4.132885 2.892867 3.421106 1.088773 5.276043 5.914697 6.276573 3.970400 3.889942 2.157550 3.409379 2.617963 4.325208 0.000000 3.327013 5.449089 5.217375 5.517673 4.712201 5.504778 4.251805 5.363149 2.206183 3.051349 6.231643 5.905353 1.076200 3.286677 2.235221 4.938416 7.402912 7.134997 7.801338 3.054438 6.195419 5.608286 0.000000 3.341004 6.401461 2.996903 4.225637 3.066713 5.876966 5.740624 7.130301 3.311364 4.727105 8.058675 7.731791 2.248124 2.205921 1.079624 5.864794 9.367595 9.090978 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13243 0.85916 0.96232 0.89652 1.02300 1.19291 1.20123 0.22007 0.36227 0.41061 1.13244 0.85925 0.97021 0.84802 1.11261 1.20996 1.08914 0.39016 0.37321 0.23830 1.13261 0.85892 0.98316 0.90952 0.93429 1.27434 1.13903 0.17191 0.40298 0.37462 1.13260 0.85892 0.98206 0.90677 1.28848 1.00564 1.05560 0.38323 0.24727 0.32961 1.15945 0.83060 0.89920 0.53812 0.99395 1.00017 1.00632 0.08068 0.17259 0.25500 1.15916 0.83122 0.83282 0.72505 1.10366 1.02278 1.01189 0.40798 0.26149 0.22634 1.17436 0.81379 0.76125 0.41292 0.92950 0.91758 0.75379 -0.06232 -0.11706 0.21573 1.17432 0.81384 0.75416 0.44134 0.89594 0.83213 0.89529 -0.12844 0.13523 -0.11489 1.17445 0.81383 0.78001 0.34444 0.92758 0.79224 0.81522 -0.13955 -0.00242 0.12310 1.17427 0.81398 0.74543 0.54495 0.89472 0.95101 0.81190 0.10904 0.15451 0.25543 1.17437 0.81397 0.75400 0.55988 0.93101 0.79555 0.89789 0.04921 0.20558 0.20320 1.17436 0.81397 0.75305 0.54087 0.93278 0.80199 0.89223 0.08726 0.23369 0.17141 1.17429 0.81418 0.75082 0.52462 0.88211 0.91731 0.85533 0.01202 0.19644 0.22886 1.17434 0.81404 0.77637 0.27034 0.71073 0.90476 0.92673 -0.02392 0.05420 0.14790 1.17435 0.81417 0.75824 0.50223 0.95931 0.86426 0.80764 0.14163 0.10964 0.17755 1.17447 0.81391 0.78830 0.28084 0.78575 0.88018 0.84781 0.13909 0.16696 0.02906 1.17439 0.81409 0.75583 0.51601 0.93047 0.79972 0.89085 0.02439 0.20491 0.11751 1.17438 0.81412 0.75564 0.51169 0.92492 0.80286 0.89456 0.00846 0.20584 0.13892 1.17440 0.81413 0.75712 0.52058 0.94690 0.79524 0.87502 0.14975 0.17207 0.03078 0.50821 0.22730 0.50863 0.20052 0.51899 0.23052 0.51318 0.20400 0.50831 0.20013 0.51807 0.24585 0.51875 0.24784 0.51860 0.24574 0.49088 0.16057 0.49227 0.17647 2.6717 -4.3091 0.4298 5.0883 -112.9239 -102.8689 -111.8921 7.0915 10.2062 0.9748 -3.6956 6.3594 -2.6638 7.0915 10.2062 0.9748 148.2140 12.8249 -46.0252 -37.8219 -28.8702 -66.3032 6.3291 -4.8290 -19.3369 -9.9398 -6606.0462 -903.0244 -637.0260 64.4805 554.0290 -83.9544 65.6814 335.2698 12.5209 -1242.2840 -1196.3965 -285.1888 -90.1152 148.8998 -18.5556 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 0 248.15009999999984 AuxInfo=1/0/N:19,17,18,11,12,13,15,10,8,9,7,14,16,6,5,2,3,4,1/E:(2,3)(4,5)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:29OO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3s4;;;s7;s1;s7s9;s8;s8;s9;s1s5;s13s14;s2s6s7;s11;s12;s17s18;s10;s11;s12;s13;s15;s17;s18;s19;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.475639 0.000000 3.581978 6.446444 0.000000 2.707234 4.813919 2.304587 0.000000 2.420942 5.230680 1.301441 1.295824 0.000000 2.998290 2.326224 5.944861 4.008649 4.644971 0.000000 3.014645 2.425016 6.590648 5.320807 5.389791 2.468334 0.000000 4.489244 3.222981 8.069235 6.745537 6.865797 3.392387 1.483632 0.000000 1.413981 3.775094 4.562415 4.093984 3.594561 3.618153 2.540670 3.878742 0.000000 2.468314 3.338371 5.928538 5.120997 4.862431 3.324904 1.381823 2.503034 1.438026 0.000000 5.439246 3.184843 8.948207 7.407148 7.702893 3.746163 2.529457 1.426074 5.040527 3.757119 0.000000 5.279896 4.618231 8.819008 7.699144 7.681823 4.525534 2.533743 1.427397 4.408409 2.997578 2.449078 0.000000 2.294532 5.040910 4.276478 4.548217 3.668349 4.971700 3.869502 5.094687 1.408844 2.594447 6.310551 5.407175 0.000000 1.398781 4.674318 2.318309 2.347078 1.429557 4.256393 4.370401 5.835871 2.248703 3.613612 6.815445 6.532547 2.256120 0.000000 2.302010 5.501644 2.923158 3.687666 2.571049 5.288503 4.802223 6.171582 2.293612 3.711376 7.296122 6.638326 1.428351 1.393586 0.000000 2.850528 1.268353 6.148926 4.492729 4.875227 1.374028 1.526940 2.557371 3.091615 2.541699 2.927171 3.857557 4.476928 4.204718 5.024846 0.000000 6.798859 4.534651 10.333879 8.793490 9.091009 5.030541 3.823347 2.463965 6.300264 4.937664 1.409513 2.821097 7.508780 8.172266 8.581047 4.324174 0.000000 6.672356 5.632990 10.222101 9.040117 9.072957 5.634210 3.827047 2.466694 5.808165 4.389258 2.825573 1.408480 6.768918 7.938214 8.030234 5.000344 2.444166 0.000000 7.336172 5.606079 10.917341 9.535019 9.711145 5.853001 4.337790 2.854166 6.631091 5.200468 2.451284 2.448782 7.714166 8.672875 8.911339 5.195855 1.414328 1.415491 0.000000 3.404616 4.244794 6.671115 6.101003 5.709477 4.333940 2.132501 2.698918 2.123589 1.096806 4.041872 2.689196 2.803437 4.366264 4.143700 3.520231 5.006167 3.997679 4.996622 0.000000 5.304883 2.464088 8.659498 6.991663 7.403552 3.403870 2.740866 2.182509 5.145678 4.050868 1.094496 3.442538 6.462895 6.661277 7.291759 2.557094 2.173251 3.919806 3.440886 4.553402 0.000000 5.017773 5.106255 8.426829 7.526430 7.367734 4.780114 2.757637 2.190825 4.003671 2.725924 3.446766 1.095831 4.819957 6.147214 6.093509 4.213780 3.916097 2.165173 3.435076 2.180326 4.355879 0.000000 3.342457 5.766620 5.177995 5.627956 4.699104 5.828478 4.362674 5.379026 2.223336 2.995303 6.650409 5.454847 1.088133 3.312560 2.254837 5.220287 7.730338 6.731729 7.773403 2.787273 6.930957 4.762533 0.000000 3.344067 6.519033 2.830797 4.232318 2.972536 6.330022 5.876440 7.225790 3.352012 4.743953 8.362700 7.632107 2.268679 2.209453 1.086673 6.095924 9.636122 9.010478 9.932251 5.069640 8.358167 7.028888 2.753711 0.000000 7.589281 4.951480 11.057980 9.411196 9.800874 5.607795 4.697789 3.451997 7.198122 5.884003 2.169957 3.916391 8.436111 8.965899 9.452635 4.943894 1.095304 3.438452 2.179144 6.020955 2.495358 5.011365 8.698023 10.512964 0.000000 7.386529 6.662633 10.871081 9.815036 9.769883 6.543938 4.703316 3.455680 6.421975 5.054598 3.921023 2.171201 7.241239 8.584050 8.551079 5.969586 3.438603 1.095554 2.180680 4.488715 5.015324 2.485496 7.074829 9.477884 4.346525 0.000000 8.430096 6.620422 12.011178 10.614696 10.804386 6.878511 5.433198 3.949576 7.707139 6.272694 3.443957 3.441274 8.758580 9.764354 9.979909 6.258929 2.182753 2.182599 1.095410 6.006623 4.345344 4.337353 8.765827 10.990868 2.514805 2.514682 0.000000 3.009195 3.236434 5.917612 4.102895 4.651055 1.019000 2.639107 3.517670 3.540401 3.278585 4.117076 4.389223 4.830561 4.211822 5.168330 2.092903 5.311470 5.525047 5.924901 4.204599 4.017359 4.468548 5.656166 6.191323 5.996667 6.322897 6.939243 0.000000 3.433508 2.567159 5.870958 3.723030 4.598738 1.021556 3.403201 4.308458 4.320516 4.222487 4.456880 5.503210 5.604586 4.514078 5.705303 2.066235 5.711874 6.559666 6.656588 5.270208 3.914464 5.797669 6.539334 6.690966 6.147889 7.497390 7.649632 1.753251 0.000000 0.9819890 0.1792034 0.1585912 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= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 9045 NPrTT= 47400 LenC2= 7807 LenP2D= 25675. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 8.97D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 202 202 202 202 202 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -910.062164887369 -909.423529724809 0.638635162560 -909.972772336411 -0.549242611602 -908.146190923592 1.826581412819 -910.441853857552 -2.295662933960 -910.448820978735 -0.006967121183 -910.500330952774 -0.051509974039 -910.512566232781 -0.012235280007 -910.517589097578 -0.005022864797 -910.517998387409 -0.000409289831 -910.518022934912 -0.000024547503 -910.518026811516 -0.000003876604 -910.517967192333 0.000059619184 -910.517966733903 0.000000458430 -910.517967541642 -0.000000807739 -910.517967528486 0.000000013156 -910.517967670679 -0.000000142193 -910.517967681472 -0.000000010793 -910.517967681746 -0.000000000273 -910.517967681815 -0.000000000069 -910.517967681854 -0.000000000039 -910.517967682 21 9.075731881766e+02 -4.797948272431e+03 1.644541872741e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283378. IVT= 153428 IEndB= 153428 NGot= 939524096 MDV= 693937579 LenX= 693937579 LenY= 693893038 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.05111622e+00 -1.69532147e+00 1.69084124e-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 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.016247298 -0.007176297 -0.002343467 0.011084403 0.026313535 -0.065895684 -0.100069038 -0.022425939 -0.005063283 0.043189537 0.080737931 0.044220037 0.048276762 -0.054050662 -0.036228654 0.005165308 -0.003369324 -0.000080196 0.011683038 0.019532159 0.001423703 -0.010236995 -0.001077609 -0.001155723 0.015754702 0.004739851 0.004034831 -0.009065860 -0.031223642 0.002820797 -0.001835621 0.009115474 -0.010898772 -0.001268983 -0.005912370 0.004818770 -0.007247586 -0.003161930 0.001471231 0.007165994 0.008103627 0.004678442 -0.003770320 -0.001918156 -0.000719924 -0.018582172 -0.012771808 0.060012414 0.004671486 0.004676862 -0.007191457 0.004755367 -0.005245483 0.007911513 0.011839254 -0.000407123 0.000787664 0.002385764 0.003009933 -0.004107695 -0.000042909 -0.001317458 0.001362652 -0.003291360 -0.001302025 0.003391435 0.003658051 -0.005907083 -0.004365346 -0.005642371 -0.000684164 -0.000600660 0.001964361 0.001412095 -0.002898990 0.002047897 -0.001700417 0.003533522 0.004396309 -0.000033174 0.000388196 -0.000312342 -0.006235635 0.005559858 -0.000425378 0.008278831 -0.004865216 0.100069038 0.021512651 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -910.545590987442 -910.545622833757 -0.000031846315 -910.545618573998 0.000004259758 -910.545748420168 -0.000129846169 -910.545744907515 0.000003512652 -910.545748795482 -0.000003887967 -910.545748866291 -0.000000070809 -910.545749053290 -0.000000186998 -910.545749074720 -0.000000021430 -910.545749076131 -0.000000001411 -910.545749076197 -0.000000000066 -910.545749076231 -0.000000000034 -910.545749076274 -0.000000000043 -910.545749076 13 9.064126921852e+02 -4.751519206979e+03 1.622180950433e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283378. IVT= 153428 IEndB= 153428 NGot= 939524096 MDV= 693937579 LenX= 693937579 LenY= 693893038 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= 22155 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.868311 -18.796882 -18.794983 -18.749552 -14.214269 -14.033359 -10.027228 -10.022436 -10.009226 -9.957374 -9.956770 -9.948579 -9.947651 -9.942641 -9.927840 -9.925666 -9.925355 -9.922545 -9.921033 -1.108330 -1.060647 -0.960667 -0.948732 -0.842051 -0.803223 -0.782819 -0.778634 -0.748533 -0.701074 -0.693148 -0.655486 -0.606225 -0.587211 -0.566672 -0.560585 -0.538263 -0.526933 -0.508000 -0.491867 -0.482679 -0.478526 -0.463255 -0.441794 -0.438320 -0.422635 -0.420370 -0.412843 -0.408267 -0.398163 -0.394789 -0.388490 -0.371585 -0.357635 -0.349042 -0.343193 -0.326596 -0.316543 -0.308507 -0.292046 -0.263342 -0.260947 -0.255084 -0.245066 -0.241189 -0.235807 -0.218360 -0.212064 -0.144271 -0.099638 -0.056108 -0.041871 -0.039424 -0.011383 0.014035 0.034789 0.058354 0.070697 0.076856 0.084891 0.091085 0.102711 0.105695 0.107209 0.116786 0.123819 0.125986 0.142376 0.146658 0.149430 0.170798 0.174483 0.193917 0.201116 0.204873 0.211196 0.214737 0.220465 0.236543 0.250863 0.255262 0.259892 0.275780 0.280474 0.284660 0.291051 0.297953 0.304472 0.317541 0.324123 0.326921 0.332086 0.340389 0.343216 0.351934 0.354159 0.362165 0.367232 0.372409 0.380255 0.386008 0.391137 0.392376 0.398202 0.411862 0.418040 0.429075 0.440762 0.457865 0.459340 0.467287 0.477384 0.483150 0.489201 0.504947 0.518703 0.530795 0.533265 0.549973 0.556517 0.563062 0.570187 0.596049 0.605480 0.610093 0.610753 0.621671 0.647192 0.654745 0.661843 0.683077 0.695012 0.721604 0.747395 0.754430 0.767017 0.774080 0.783747 0.801428 0.815469 0.842186 0.863133 0.878818 0.889191 0.892548 0.912698 0.925187 0.936298 0.940155 0.968705 0.985996 0.994212 1.004601 1.022010 1.081562 1.089828 1.121422 1.142593 1.178278 1.185845 1.201743 1.275341 1.308283 1.320375 1.337841 1.360922 1.394353 1.480749 1.566755 1.682584 1.725154 1.753978 22.249370 22.382141 22.407118 22.492260 22.522097 22.544638 22.547725 22.596483 22.652735 22.666481 22.701738 22.737802 22.766153 31.336118 31.437652 41.453298 41.483016 41.547849 41.551611 29.115059 29.117154 29.117309 29.117386 22.046945 22.045535 15.954583 15.956338 15.955131 15.954856 15.953847 15.954367 15.953396 15.954571 15.954479 15.955537 15.956108 15.955444 15.954192 2.447533 2.515203 2.489334 2.803726 2.142235 1.532173 1.913252 1.771935 1.770517 1.740535 1.619097 1.844399 1.741951 1.674656 1.741133 1.539062 1.669928 1.484812 1.596999 1.943867 1.400310 1.593673 1.647980 2.253343 1.495817 1.633485 1.403372 1.423873 1.643545 1.661066 1.353015 1.383328 1.970287 1.821819 1.349096 1.802894 1.497167 1.399364 1.281281 1.559159 1.606855 2.153718 2.411228 1.182991 2.018610 2.536181 1.952960 1.815345 2.273855 1.789300 1.419576 1.754969 2.159939 1.946894 1.679340 2.453658 1.746575 2.489450 1.405328 1.604502 1.612678 2.098485 1.602965 1.596774 1.259392 1.318818 1.329159 1.611979 1.570355 1.872667 1.846922 1.637058 1.656745 1.174557 1.087457 1.406068 1.430046 2.375372 1.311123 1.925386 1.327915 1.611814 1.536143 1.951387 1.498642 1.425460 1.521720 1.578610 1.474691 1.786476 1.582315 1.762366 1.936846 1.759112 1.792078 1.998167 2.001195 1.553537 1.580556 1.621411 2.196876 1.896376 1.917637 1.974111 2.260182 2.135944 1.807768 2.219804 1.964499 2.126470 2.470572 2.808838 2.241961 1.738414 1.889943 2.409044 2.360628 2.505159 2.260495 2.107688 2.657255 2.469356 2.117348 3.001154 1.880520 3.029909 2.300778 2.151858 2.548058 2.373930 2.333710 2.440988 2.477878 2.415986 2.482119 2.346019 2.439109 2.509322 2.661276 2.725614 2.639304 2.619593 2.743685 2.812741 2.813581 2.749648 2.969409 2.910317 2.897065 2.965755 2.870483 2.948757 2.861369 2.990820 2.919829 2.797053 2.631159 2.628753 2.936226 2.907324 3.041166 2.748550 2.932386 3.580549 2.802743 3.141226 3.428043 2.926921 4.923002 5.223622 5.358745 5.368830 57.409857 57.403334 57.407452 57.410168 57.397519 57.402487 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-0.00958 0.00130 0.00304 0.01997 -0.02191 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13240 0.85921 0.96040 0.89709 1.00405 1.18599 1.22769 0.19780 0.32973 0.44226 1.13255 0.85915 0.97559 0.87012 1.07984 1.23027 1.05728 0.39228 0.41150 0.23498 1.13278 0.85882 0.99157 0.93604 0.91501 1.29613 1.06755 0.21578 0.42302 0.38335 1.13278 0.85880 0.99269 0.93322 1.33102 0.89649 1.05076 0.43498 0.20624 0.37641 1.15960 0.83056 0.88956 0.63038 0.97272 0.96802 0.98992 0.09595 0.10382 0.31127 1.15916 0.83125 0.83193 0.71792 1.13555 1.02267 0.97798 0.45826 0.26771 0.17011 1.17440 0.81381 0.75969 0.42033 0.91427 0.90949 0.75289 -0.05721 -0.12387 0.22227 1.17437 0.81387 0.75392 0.46344 0.89180 0.87964 0.82664 -0.11363 -0.06498 0.06216 1.17448 0.81383 0.77909 0.35411 0.90847 0.78298 0.83033 -0.14737 -0.09311 0.20122 1.17429 0.81397 0.74461 0.57927 0.89516 0.94468 0.80410 0.09589 0.14134 0.25585 1.17439 0.81398 0.75416 0.57799 0.92763 0.87376 0.80743 0.03974 0.18990 0.20458 1.17438 0.81400 0.75202 0.55509 0.92635 0.86130 0.82220 0.07560 0.18936 0.20483 1.17432 0.81417 0.75081 0.53816 0.88763 0.94611 0.80203 0.02758 0.16122 0.25778 1.17433 0.81408 0.77665 0.24965 0.72351 0.89267 0.92628 -0.04116 0.00928 0.19883 1.17437 0.81417 0.75848 0.51554 0.95316 0.89848 0.76871 0.12433 0.08318 0.22085 1.17453 0.81390 0.78815 0.29873 0.76341 0.86836 0.85199 0.15556 0.16642 0.01591 1.17441 0.81411 0.75538 0.53202 0.92298 0.87472 0.80783 0.02090 0.13418 0.19302 1.17441 0.81412 0.75489 0.53050 0.91867 0.87480 0.81195 0.01508 0.14751 0.19443 1.17443 0.81414 0.75784 0.53531 0.94315 0.85841 0.79462 0.14750 0.05926 0.15033 0.51101 0.23866 0.51183 0.21619 0.51720 0.25028 0.50895 0.22061 0.50448 0.20165 0.51505 0.25120 0.51552 0.25332 0.51515 0.24934 0.49033 0.17968 0.48495 0.16845 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 O O O O N N C C C C C C C C C C C C C H H H H H H H H H H -0.236613 -0.243552 -0.220047 -0.213391 0.048198 -0.572534 0.213933 0.312764 0.395963 -0.449155 -0.363549 -0.375131 -0.359808 0.275889 -0.311267 0.103062 -0.229549 -0.236366 -0.234997 0.250336 0.271979 0.232518 0.270446 0.293865 0.233745 0.231158 0.235509 0.329988 0.346606 0.00000 2.19285295e+00 -1.65388134e+00 1.19573716e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.5737 -4.2037 3.0393 7.6141 -120.6397 -96.6959 -112.7485 10.8687 3.1913 1.1921 -10.6117 13.3321 -2.7204 10.8687 3.1913 1.1921 241.3950 2.7179 -11.5142 -9.1877 -44.2774 -35.1879 -11.3618 8.5691 3.8645 -12.3568 -7260.5588 -1053.0364 -364.5413 119.3250 319.0012 -25.3883 96.2637 222.4274 114.0388 -1300.4933 -1233.0029 -272.1507 -83.7735 81.9627 -34.9459 0 -910.5457491 3.412E-9 2.967E-5 -7.8895159,9.9120967,-2.0225808,8.0806279,2.3726249,0.8863343 C01 [X(C13H10N2O4)] 2.192853 -1.6538813 1.1957372 @ 0.000019593 0.000037012 0.000025512 -0.000007993 0.000026518 -0.000022441 0.000072266 0.000039806 0.000008003 0.000004830 0.000031844 0.000003926 -0.000133458 -0.000037506 -0.000018139 -0.000039329 0.000013320 -0.000032990 -0.000076926 -0.000016221 0.000020207 0.000033012 0.000014637 -0.000071265 0.000047759 -0.000046072 -0.000012501 0.000002683 -0.000011174 -0.000008377 -0.000000357 0.000027958 0.000063758 0.000007382 -0.000002590 0.000022520 0.000018437 0.000033151 -0.000007036 0.000018373 -0.000069370 -0.000011889 -0.000022760 0.000027784 0.000011240 0.000044552 -0.000050060 0.000063147 -0.000011616 0.000005080 -0.000001280 0.000005147 0.000003260 0.000004863 0.000002380 -0.000016226 -0.000004407 0.000009677 -0.000001775 -0.000017859 -0.000002351 -0.000008956 -0.000023550 -0.000006521 -0.000000269 0.000005686 -0.000005466 -0.000002346 -0.000004187 0.000003130 -0.000009492 0.000012142 -0.000002684 -0.000003980 -0.000009410 0.000000591 -0.000002862 -0.000003208 0.000001872 0.000003380 0.000001329 0.000015957 -0.000004834 0.000001404 0.000001820 0.000019983 0.000004803 248.15009999999984 AuxInfo=1/0/N:19,17,18,11,12,13,15,10,8,9,7,14,16,6,5,2,3,4,1/E:(2,3)(4,5)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:29OO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3s4;;;s7;s1;s7s9;s8;s8;s9;s1s5;s13s14;s2s6s7;s11;s12;s17s18;s10;s11;s12;s13;s15;s17;s18;s19;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000239639 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C13H10N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 248.15009999999984 0 1 AuxInfo=1/0/N:19,17,18,11,12,13,15,10,8,9,7,14,16,6,5,2,3,4,1/E:(2,3)(4,5)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:29OO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3s4;;;s7;s1;s7s9;s8;s8;s9;s1s5;s13s14;s2s6s7;s11;s12;s17s18;s10;s11;s12;s13;s15;s17;s18;s19;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2605.inp" -scrdir="/scratch/" chk=000239639-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 000239639 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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| 0.000154 0.000035 0.080863 0.017339 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.298893e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1312.3798301474 210 496 210 67 67 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 29 29 29 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 0 248.15009999999984 AuxInfo=1/0/N:19,17,18,11,12,13,15,10,8,9,7,14,16,6,5,2,3,4,1/E:(2,3)(4,5)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:29OO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3s4;;;s7;s1;s7s9;s8;s8;s9;s1s5;s13s14;s2s6s7;s11;s12;s17s18;s10;s11;s12;s13;s15;s17;s18;s19;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.475639 0.000000 3.581977 6.446444 0.000000 2.707234 4.813920 2.304586 0.000000 2.420942 5.230681 1.301440 1.295824 0.000000 2.998291 2.326225 5.944861 4.008649 4.644972 0.000000 3.014645 2.425015 6.590647 5.320807 5.389791 2.468333 0.000000 4.489244 3.222981 8.069234 6.745537 6.865797 3.392387 1.483632 0.000000 1.413981 3.775094 4.562415 4.093983 3.594561 3.618153 2.540670 3.878742 0.000000 2.468315 3.338370 5.928538 5.120997 4.862432 3.324905 1.381823 2.503034 1.438027 0.000000 5.439246 3.184842 8.948206 7.407148 7.702893 3.746163 2.529457 1.426073 5.040527 3.757119 0.000000 5.279897 4.618230 8.819008 7.699144 7.681823 4.525534 2.533743 1.427397 4.408409 2.997577 2.449079 0.000000 2.294532 5.040910 4.276478 4.548217 3.668350 4.971700 3.869502 5.094687 1.408844 2.594448 6.310552 5.407175 0.000000 1.398781 4.674318 2.318309 2.347077 1.429556 4.256393 4.370401 5.835872 2.248703 3.613613 6.815445 6.532547 2.256120 0.000000 2.302010 5.501644 2.923158 3.687666 2.571050 5.288504 4.802223 6.171582 2.293611 3.711376 7.296122 6.638326 1.428350 1.393586 0.000000 2.850528 1.268353 6.148925 4.492728 4.875226 1.374029 1.526939 2.557371 3.091614 2.541699 2.927171 3.857557 4.476928 4.204717 5.024845 0.000000 6.798859 4.534651 10.333879 8.793490 9.091009 5.030541 3.823347 2.463965 6.300264 4.937664 1.409513 2.821097 7.508780 8.172266 8.581047 4.324174 0.000000 6.672356 5.632989 10.222100 9.040117 9.072957 5.634210 3.827047 2.466694 5.808165 4.389257 2.825574 1.408480 6.768918 7.938214 8.030234 5.000344 2.444167 0.000000 7.336173 5.606079 10.917341 9.535020 9.711146 5.853001 4.337790 2.854166 6.631092 5.200468 2.451285 2.448783 7.714166 8.672876 8.911339 5.195856 1.414329 1.415491 0.000000 3.404616 4.244794 6.671114 6.101003 5.709477 4.333941 2.132501 2.698919 2.123589 1.096805 4.041872 2.689196 2.803437 4.366264 4.143700 3.520230 5.006167 3.997679 4.996622 0.000000 5.304883 2.464088 8.659497 6.991663 7.403552 3.403870 2.740866 2.182508 5.145678 4.050868 1.094495 3.442538 6.462895 6.661277 7.291759 2.557095 2.173251 3.919806 3.440886 4.553402 0.000000 5.017773 5.106255 8.426829 7.526430 7.367735 4.780114 2.757637 2.190825 4.003672 2.725923 3.446766 1.095830 4.819957 6.147215 6.093509 4.213780 3.916097 2.165172 3.435076 2.180326 4.355879 0.000000 3.342457 5.766620 5.177995 5.627956 4.699104 5.828479 4.362675 5.379027 2.223337 2.995304 6.650410 5.454847 1.088133 3.312561 2.254837 5.220286 7.730339 6.731728 7.773403 2.787273 6.930958 4.762533 0.000000 3.344067 6.519033 2.830797 4.232318 2.972536 6.330023 5.876440 7.225791 3.352013 4.743954 8.362701 7.632107 2.268679 2.209453 1.086673 6.095924 9.636122 9.010478 9.932251 5.069640 8.358167 7.028889 2.753712 0.000000 7.589282 4.951480 11.057980 9.411197 9.800875 5.607796 4.697789 3.451997 7.198122 5.884003 2.169958 3.916391 8.436111 8.965900 9.452635 4.943895 1.095304 3.438452 2.179144 6.020956 2.495358 5.011366 8.698024 10.512964 0.000000 7.386529 6.662633 10.871081 9.815037 9.769883 6.543939 4.703317 3.455680 6.421976 5.054598 3.921024 2.171201 7.241239 8.584051 8.551079 5.969587 3.438604 1.095554 2.180680 4.488716 5.015325 2.485496 7.074829 9.477885 4.346525 0.000000 8.430097 6.620422 12.011177 10.614697 10.804387 6.878511 5.433199 3.949576 7.707139 6.272694 3.443958 3.441275 8.758581 9.764355 9.979909 6.258929 2.182753 2.182599 1.095410 6.006623 4.345345 4.337353 8.765827 10.990869 2.514805 2.514682 0.000000 3.009196 3.236434 5.917611 4.102895 4.651055 1.018999 2.639107 3.517670 3.540400 3.278584 4.117076 4.389223 4.830561 4.211822 5.168330 2.092902 5.311469 5.525047 5.924901 4.204599 4.017359 4.468548 5.656166 6.191323 5.996667 6.322898 6.939243 0.000000 3.433509 2.567159 5.870957 3.723030 4.598738 1.021556 3.403200 4.308457 4.320516 4.222487 4.456880 5.503210 5.604586 4.514078 5.705303 2.066235 5.711874 6.559665 6.656588 5.270208 3.914463 5.797669 6.539334 6.690966 6.147889 7.497390 7.649632 1.753250 0.000000 C13H10N2O4 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 0 248.15009999999984 AuxInfo=1/0/N:19,17,18,11,12,13,15,10,8,9,7,14,16,6,5,2,3,4,1/E:(2,3)(4,5)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:29OO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3s4;;;s7;s1;s7s9;s8;s8;s9;s1s5;s13s14;s2s6s7;s11;s12;s17s18;s10;s11;s12;s13;s15;s17;s18;s19;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9819890 0.1792034 0.1585912 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= 9045 NPrTT= 47400 LenC2= 7807 LenP2D= 25675. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 8.97D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 202 202 202 202 202 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -910.076522444309 -910.108079578349 -0.031557134040 -907.842016279906 2.266063298443 -910.215845425830 -2.373829145924 -910.330779083559 -0.114933657729 -910.427198283108 -0.096419199549 -910.447925964913 -0.020727681806 -910.502486943536 -0.054560978623 -910.532469174887 -0.029982231351 -910.544763656248 -0.012294481361 -910.545658174991 -0.000894518743 -910.545720366403 -0.000062191412 -910.545727863552 -0.000007497149 -910.545766460948 -0.000038597396 -910.545764514183 0.000001946765 -910.545766830601 -0.000002316418 -910.545766764606 0.000000065995 -910.545766986502 -0.000000221896 -910.545767013206 -0.000000026704 -910.545767017102 -0.000000003896 -910.545767017374 -0.000000000272 -910.545767017373 0.000000000002 -910.545767017384 -0.000000000011 -910.545767017 23 9.064125388125e+02 -4.751518989146e+03 1.622180853169e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283722. IVT= 153772 IEndB= 153772 NGot= 939524096 MDV= 693937235 LenX= 693937235 LenY= 693892694 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= 22155 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250138755. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.06D-14 1.11D-09 XBig12= 2.38D+03 3.82D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.06D-14 1.11D-09 XBig12= 9.37D+02 1.15D+01. 87 vectors produced by pass 2 Test12= 1.06D-14 1.11D-09 XBig12= 3.43D+00 1.58D-01. 87 vectors produced by pass 3 Test12= 1.06D-14 1.11D-09 XBig12= 3.90D-03 6.90D-03. 75 vectors produced by pass 4 Test12= 1.06D-14 1.11D-09 XBig12= 1.26D-06 8.48D-05. 20 vectors produced by pass 5 Test12= 1.06D-14 1.11D-09 XBig12= 1.44D-10 1.77D-06. 3 vectors produced by pass 6 Test12= 1.06D-14 1.11D-09 XBig12= 2.30D-14 2.36D-08. InvSVY: IOpt=1 It= 1 EMax= 1.16D-14 Solved reduced A of dimension 446 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 221.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 397.811 -5.118 175.327 -0.826 -2.858 90.969 901.444 -27.552 425.883 4.614 -7.102 184.070 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1911.100S Sun Feb 4 14:45:13 2018 -18.86832 -18.79688 -18.79498 -18.74955 -14.21427 -14.03335 -10.02723 -10.02244 -10.00922 -9.95738 -9.95677 -9.94858 -9.94764 -9.94265 -9.92785 -9.92567 -9.92536 -9.92255 -9.92104 -1.10833 -1.06065 -0.96067 -0.94873 -0.84205 -0.80323 -0.78282 -0.77864 -0.74853 -0.70107 -0.69315 -0.65549 -0.60623 -0.58721 -0.56667 -0.56059 -0.53827 -0.52694 -0.50800 -0.49187 -0.48268 -0.47853 -0.46325 -0.44179 -0.43832 -0.42264 -0.42037 -0.41284 -0.40827 -0.39816 -0.39479 -0.38849 -0.37159 -0.35764 -0.34905 -0.34319 -0.32660 -0.31654 -0.30851 -0.29205 -0.26334 -0.26095 -0.25508 -0.24507 -0.24119 -0.23581 -0.21836 -0.21206 -0.14427 -0.09964 -0.05611 -0.04188 -0.03943 -0.01139 0.01404 0.03478 0.05835 0.07070 0.07685 0.08489 0.09109 0.10271 0.10569 0.10721 0.11678 0.12382 0.12598 0.14237 0.14666 0.14942 0.17080 0.17447 0.19391 0.20110 0.20487 0.21122 0.21473 0.22045 0.23655 0.25087 0.25522 0.25988 0.27574 0.28046 0.28465 0.29105 0.29793 0.30446 0.31756 0.32412 0.32691 0.33207 0.34039 0.34320 0.35192 0.35414 0.36217 0.36723 0.37243 0.38024 0.38600 0.39114 0.39234 0.39818 0.41186 0.41803 0.42908 0.44078 0.45786 0.45934 0.46729 0.47738 0.48316 0.48922 0.50492 0.51871 0.53080 0.53325 0.54998 0.55653 0.56306 0.57019 0.59604 0.60549 0.61012 0.61077 0.62168 0.64721 0.65474 0.66185 0.68306 0.69504 0.72160 0.74740 0.75444 0.76702 0.77407 0.78375 0.80142 0.81547 0.84218 0.86316 0.87883 0.88920 0.89255 0.91271 0.92518 0.93627 0.94016 0.96872 0.98601 0.99424 1.00465 1.02202 1.08155 1.08984 1.12141 1.14260 1.17827 1.18585 1.20176 1.27534 1.30830 1.32038 1.33782 1.36095 1.39438 1.48076 1.56675 1.68258 1.72515 1.75396 22.24937 22.38214 22.40712 22.49226 22.52209 22.54463 22.54772 22.59648 22.65273 22.66648 22.70174 22.73780 22.76615 31.33612 31.43766 41.45330 41.48301 41.54785 41.55161 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 O O O O N N C C C C C C C C C C C C C H H H H H H H H H H -0.236630 -0.243547 -0.220036 -0.213371 0.048180 -0.572465 0.213767 0.312758 0.395974 -0.449164 -0.363539 -0.375180 -0.359742 0.275852 -0.311276 0.103133 -0.229543 -0.236311 -0.234975 0.250332 0.272012 0.232534 0.270429 0.293888 0.233744 0.231144 0.235504 0.329958 0.346571 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O N N C C C C C C C C C C C C C -0.236630 -0.243547 -0.220036 -0.213371 0.048180 0.104064 0.213767 0.312758 0.395974 -0.198832 -0.091527 -0.142646 -0.089313 0.275852 -0.017387 0.103133 0.004201 -0.005167 0.000529 0.00000 2.06458360e+00 1.90915336e+00 -1.03277399e+00 3.97810640e+02 -5.11817658e+00 1.75327171e+02 -8.25707379e-01 -2.85844277e+00 9.09685585e+01 -6.2865 -1.1118 -0.0002 0.0003 0.0006 2.7877 23.8220 26.4774 43.3680 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.7435 26.4179 43.3626 58.1062 63.2377 88.9257 114.9902 143.3396 153.1598 199.2988 221.5261 245.6780 306.4934 314.7212 365.7602 401.3738 417.2852 454.1373 476.1348 507.3278 542.2080 555.4417 562.2073 613.6047 620.9872 655.7847 672.6016 679.2357 695.0170 695.3284 724.4870 758.5827 762.1573 784.6910 803.2666 850.4813 879.4113 903.8146 913.6161 921.0467 930.8555 953.8575 980.4476 988.5483 1001.7761 1026.8598 1031.6971 1065.6976 1092.3500 1128.0709 1176.6728 1184.4702 1201.8391 1218.9214 1249.7808 1275.4047 1301.4176 1328.5829 1336.1555 1362.0202 1375.4334 1397.0351 1436.1507 1471.9430 1490.0726 1527.0342 1577.8796 1581.9200 1598.2777 1619.5694 1630.9226 3125.7199 3128.7165 3136.6584 3148.2712 3159.4621 3171.1275 3228.1707 3258.4495 3508.5606 3660.6710 5.9657 7.6035 4.8717 7.5399 5.5323 6.0586 6.1724 8.1399 5.8420 5.9404 8.9433 4.3980 5.0894 6.4938 4.3444 2.8660 9.1253 2.1417 2.4375 3.8574 2.1732 3.2198 5.1424 6.0914 1.7196 4.6509 5.5379 5.1249 1.8111 5.1145 9.8288 3.7336 3.5820 2.7619 1.3606 1.2607 1.4458 1.3902 8.1170 6.0819 1.5213 4.3785 1.6153 3.7275 1.3300 1.3328 1.9649 1.8204 1.6309 4.3444 1.0613 2.0881 1.1374 5.0955 3.3409 2.7654 2.5780 1.4426 9.7322 4.9439 4.7746 3.0575 2.4488 3.6742 3.3032 6.1316 5.5692 2.5531 6.1341 5.6236 1.8940 1.0876 1.0862 1.0877 1.0930 1.0957 1.1010 1.0961 1.1030 1.0459 1.1033 0.0020 0.0031 0.0054 0.0150 0.0130 0.0282 0.0481 0.0985 0.0807 0.1390 0.2586 0.1564 0.2817 0.3790 0.3424 0.2720 0.9362 0.2602 0.3256 0.5849 0.3764 0.5853 0.9577 1.3513 0.3907 1.1784 1.4761 1.3931 0.5154 1.4569 3.0396 1.2658 1.2259 1.0020 0.5172 0.5373 0.6588 0.6691 3.9918 3.0398 0.7767 2.3472 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