Gaussian 09 GINC-KIMIK2077 CBGUSER 000078169 EM64L-G09RevD.01 5-Oct-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 220.13999999999993 0 1 AuxInfo=1/0/N:16,17,10,11,8,9,12,14,15,7,6,13,5,4,2,3,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:31O1O1O1NNC3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s4;s5;s6;s6;s7s8;s7s9;;s1s4s12;s2s12;s3s5;s14;s15;s8;s9;s4;s10;s11;s12;s12;s5;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9712.inp" -scrdir="/scratch/" chk=000078169.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000078169 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 16 16 14 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 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 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 12 12 12 12 14 15 16 16 16 17 17 17 13 14 15 6 13 20 7 15 25 8 9 10 11 10 18 11 19 21 22 13 14 23 24 16 17 26 27 28 29 30 31 1.2164 1.2129 1.214 1.4344 1.3972 1.0362 1.4329 1.4122 1.0207 1.4061 1.4102 1.4063 1.411 1.3921 1.0974 1.3916 1.0893 1.0977 1.0879 1.5245 1.5131 1.115 1.1151 1.4945 1.5049 1.1013 1.1025 1.0983 1.0976 1.1039 1.0975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 6 6 13 7 7 15 4 4 8 5 5 10 6 6 10 6 6 11 7 7 8 7 7 9 13 13 13 14 14 23 1 1 4 2 2 12 3 3 5 14 14 14 26 26 27 15 15 15 29 29 30 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 13 20 20 15 25 25 8 9 9 10 11 11 10 18 18 11 19 19 8 21 21 9 22 22 14 23 24 23 24 24 4 12 12 12 16 16 5 17 17 26 27 28 27 28 28 29 30 31 30 31 31 125.4392 115.7533 118.4454 126.0429 115.3786 118.5785 122.7833 117.1999 120.0106 122.6522 117.4006 119.9471 120.0476 120.3729 119.5791 119.9439 120.6089 119.4471 120.0645 120.3429 119.5927 119.9859 120.7562 119.2579 116.2597 108.3569 106.8836 108.8093 111.6168 104.1977 124.1895 120.475 115.2879 121.4228 122.5948 115.9711 122.7591 123.6691 113.5719 111.4381 111.3081 112.678 106.7674 106.9962 107.3368 112.5859 109.5226 112.6405 106.7483 108.2555 106.7602 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 20 20 6 6 20 20 15 15 25 25 7 7 25 25 4 4 9 9 4 4 8 8 5 5 11 11 5 5 10 10 6 6 18 18 6 6 19 19 14 14 23 23 24 24 13 13 23 23 24 24 2 2 2 12 12 12 3 3 3 5 5 5 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 6 6 6 6 13 13 13 13 7 7 7 7 15 15 15 15 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 8 9 8 9 1 12 1 12 10 11 10 11 3 17 3 17 10 18 10 18 11 19 11 19 8 21 8 21 9 22 9 22 7 21 7 21 7 22 7 22 1 4 1 4 1 4 2 16 2 16 2 16 26 27 28 26 27 28 29 30 31 29 30 31 -7.8159 173.0901 179.2343 0.1403 1.7946 179.2869 174.5719 -7.9358 -0.8852 179.2095 179.1353 -0.77 -0.049 179.9575 179.9299 -0.0636 -178.8467 1.4037 0.2227 -179.5269 178.8482 -1.2592 -0.2721 179.6204 179.998 -0.0054 -0.099 179.8976 179.9573 0.0367 0.0493 -179.8713 -0.0373 179.9661 179.7143 -0.2824 0.1358 -179.9425 -179.758 0.1638 -138.1609 44.2459 98.9849 -78.6083 -12.7783 169.6285 -44.8062 136.392 77.8115 -100.9904 -167.7524 13.4458 113.6461 -5.4207 -126.0606 -67.5675 173.3657 52.7258 118.3829 -0.2131 -118.8585 -61.6237 179.7803 61.1349 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 186 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= 7149 LenP2D= 23295. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 4.12D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00049 0.00226 0.00714 0.00784 0.01096 0.01254 0.01389 0.01528 0.01535 0.01735 0.01793 0.01973 0.02035 0.02062 0.02086 0.02097 0.02113 0.02125 0.02486 0.02878 0.03203 0.03991 0.04725 0.06270 0.07064 0.07183 0.07479 0.07520 0.10941 0.14802 0.15016 0.15966 0.15997 0.16000 0.16001 0.16005 0.16006 0.16015 0.16020 0.16165 0.16304 0.17065 0.21554 0.22000 0.22918 0.23196 0.23378 0.23560 0.24248 0.24958 0.24983 0.25007 0.25103 0.29151 0.29865 0.31727 0.32005 0.32109 0.32628 0.33046 0.33216 0.33381 0.33648 0.33775 0.33848 0.33966 0.34208 0.34541 0.34938 0.35162 0.36497 0.40642 0.41188 0.41521 0.42305 0.43124 0.44220 0.44311 0.44887 0.45406 0.48524 0.50028 0.52803 0.60944 0.83582 0.96809 0.97904 RFO step: Lambda=-2.66194118D-07. 1 2 3 0.00152907 0.00000246 0.00000000 0.00000233 0.00000032 0.00000032 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 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 2.39646 2.39599 2.39146 2.68997 2.60955 1.95819 2.69347 2.64170 1.93342 2.68339 2.68519 2.68326 2.68578 2.66316 2.06276 2.65321 2.07244 2.06212 2.07448 2.93112 2.89017 2.10081 2.08331 2.86446 2.89256 2.09294 2.07958 2.08967 2.09008 2.07725 2.09005 2.23761 2.04720 1.99677 2.25038 2.00992 2.02289 2.16016 2.04572 2.07730 2.15495 2.05094 2.07729 2.10354 2.08144 2.09820 2.10248 2.09297 2.08773 2.10067 2.08023 2.10229 2.10508 2.09593 2.08217 2.07788 1.86115 1.86336 1.86460 1.93309 1.85046 2.19564 2.07880 2.00805 2.12803 2.11681 2.03828 2.15969 2.14147 1.98203 1.91061 1.92950 1.93506 1.90464 1.86144 1.92115 1.94209 1.89330 1.94525 1.89684 1.88766 1.89774 -0.03230 3.11355 -3.10913 0.03672 0.00326 3.10388 3.08166 -0.10090 -0.00115 3.14150 3.13962 -0.00091 -0.00376 3.13808 3.13866 -0.00269 -3.13502 0.00955 0.00224 -3.13637 3.13533 -0.00776 -0.00222 3.13788 -3.14129 -0.00066 -0.00077 3.13986 3.14138 0.00093 0.00080 -3.13965 -0.00076 -3.14137 3.13783 -0.00278 0.00071 3.14116 -3.13940 0.00106 -2.64764 0.53198 1.52753 -1.57603 -0.44485 2.73477 -0.61553 2.53717 1.49073 -1.63975 -2.78481 0.36790 1.93815 -0.16055 -2.29615 -1.21448 2.97001 0.83441 2.06576 -0.02001 -2.10880 -1.07608 3.12134 1.03255 -0.00002 0.00000 -0.00001 0.00002 -0.00007 -0.00003 0.00007 0.00000 0.00000 0.00002 0.00000 0.00003 0.00001 0.00002 0.00000 0.00007 0.00000 -0.00001 0.00000 0.00011 -0.00003 0.00000 -0.00002 -0.00001 0.00000 0.00003 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00005 0.00003 0.00002 -0.00001 -0.00002 0.00003 -0.00005 0.00003 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00008 -0.00003 -0.00007 0.00000 0.00003 -0.00001 -0.00004 -0.00001 0.00006 0.00000 -0.00004 0.00004 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00005 -0.00003 -0.00003 -0.00002 0.00005 -0.00002 0.00002 -0.00002 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00004 -0.00004 0.00005 -0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00003 0.00004 0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00003 0.00000 -0.00001 -0.00003 0.00000 -0.00001 -0.00006 -0.00005 -0.00004 0.00003 0.00003 0.00004 -0.00001 -0.00001 0.00001 -0.00003 0.00004 0.00003 -0.00010 -0.00004 0.00001 -0.00002 0.00000 -0.00004 0.00000 -0.00003 0.00000 -0.00007 0.00000 0.00002 -0.00001 -0.00007 0.00015 -0.00005 -0.00003 -0.00005 0.00000 -0.00003 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00007 -0.00004 -0.00004 -0.00008 0.00009 -0.00002 0.00005 -0.00003 -0.00002 -0.00005 0.00005 0.00000 0.00001 0.00005 -0.00006 0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00000 -0.00044 0.00013 0.00012 0.00001 -0.00012 0.00040 -0.00001 0.00009 -0.00007 -0.00009 0.00006 0.00003 -0.00005 0.00001 0.00004 -0.00010 0.00006 -0.00016 0.00017 0.00000 0.00003 -0.00002 0.00001 -0.00014 0.00006 0.00005 0.00005 -0.00091 -0.00063 -0.00050 -0.00022 0.00019 0.00069 -0.00021 0.00028 -0.00009 -0.00008 -0.00017 -0.00016 0.00078 -0.00070 0.00086 -0.00062 0.00028 0.00053 -0.00001 0.00024 -0.00033 -0.00024 -0.00007 0.00003 0.00002 0.00003 0.00001 0.00002 -0.00010 -0.00002 -0.00009 0.00000 0.00004 0.00003 -0.00022 -0.00022 0.00012 0.00003 0.00002 -0.00007 0.00220 0.00174 0.00237 0.00191 0.00180 0.00134 -0.00219 -0.00239 -0.00231 -0.00251 -0.00188 -0.00208 0.00114 0.00096 0.00099 0.00134 0.00115 0.00119 -0.00022 -0.00029 -0.00027 0.00123 0.00117 0.00119 0.00002 -0.00013 -0.00001 -0.00001 -0.00019 0.00001 0.00015 -0.00008 0.00000 -0.00001 -0.00002 0.00004 -0.00002 -0.00004 0.00003 0.00004 -0.00002 -0.00001 -0.00003 -0.00005 -0.00012 0.00002 0.00000 -0.00003 -0.00005 0.00010 -0.00002 -0.00009 0.00000 -0.00002 -0.00002 -0.00021 0.00014 0.00011 0.00009 -0.00015 0.00006 -0.00016 0.00012 0.00005 0.00004 -0.00006 0.00002 -0.00002 -0.00013 0.00015 -0.00003 -0.00004 0.00007 -0.00001 -0.00011 0.00011 -0.00001 -0.00004 0.00005 0.00042 -0.00008 -0.00024 -0.00003 0.00017 -0.00034 -0.00014 -0.00026 0.00038 0.00000 -0.00011 0.00011 0.00009 -0.00022 0.00013 -0.00020 -0.00006 0.00056 -0.00044 -0.00005 0.00017 0.00006 -0.00017 0.00026 -0.00009 -0.00008 0.00001 -0.00011 -0.00043 -0.00092 -0.00124 -0.00043 -0.00071 0.00036 0.00009 -0.00044 -0.00039 -0.00044 -0.00040 0.00054 -0.00061 0.00054 -0.00060 -0.00028 -0.00051 0.00004 -0.00018 0.00032 0.00015 0.00001 -0.00016 -0.00003 0.00016 -0.00007 0.00011 0.00009 0.00002 0.00013 0.00006 -0.00001 -0.00020 0.00021 0.00002 -0.00010 -0.00003 0.00007 0.00014 -0.00154 -0.00129 -0.00172 -0.00147 -0.00120 -0.00094 0.00153 0.00156 0.00169 0.00172 0.00136 0.00139 -0.00449 -0.00378 -0.00434 -0.00452 -0.00381 -0.00437 -0.00261 -0.00243 -0.00248 -0.00148 -0.00130 -0.00136 0.00001 -0.00013 0.00000 -0.00004 -0.00015 0.00004 0.00005 -0.00012 0.00000 -0.00003 -0.00002 0.00000 -0.00003 -0.00008 0.00003 -0.00003 -0.00003 0.00001 -0.00004 -0.00012 0.00003 -0.00003 -0.00003 -0.00007 -0.00005 0.00007 -0.00004 -0.00009 -0.00002 -0.00003 -0.00004 -0.00014 0.00009 0.00007 0.00002 -0.00005 0.00004 -0.00011 0.00008 0.00003 -0.00001 -0.00001 0.00002 -0.00001 -0.00008 0.00009 -0.00002 -0.00004 0.00006 -0.00001 -0.00008 0.00008 -0.00001 -0.00004 0.00005 -0.00002 0.00005 -0.00012 -0.00002 0.00006 0.00007 -0.00014 -0.00017 0.00032 -0.00009 -0.00005 0.00014 0.00004 -0.00021 0.00017 -0.00029 0.00000 0.00040 -0.00027 -0.00005 0.00020 0.00004 -0.00016 0.00013 -0.00003 -0.00003 0.00005 -0.00102 -0.00106 -0.00142 -0.00146 -0.00025 -0.00002 0.00015 0.00037 -0.00053 -0.00048 -0.00062 -0.00056 0.00131 -0.00130 0.00140 -0.00121 0.00000 0.00002 0.00003 0.00006 -0.00002 -0.00009 -0.00005 -0.00012 -0.00001 0.00018 -0.00006 0.00013 -0.00001 0.00000 0.00004 0.00006 0.00002 -0.00017 0.00000 -0.00020 0.00002 0.00000 0.00009 0.00007 0.00065 0.00044 0.00065 0.00044 0.00060 0.00039 -0.00066 -0.00083 -0.00062 -0.00079 -0.00052 -0.00069 -0.00334 -0.00282 -0.00335 -0.00318 -0.00265 -0.00318 -0.00283 -0.00271 -0.00275 -0.00024 -0.00013 -0.00017 2.39647 2.39585 2.39146 2.68992 2.60941 1.95824 2.69352 2.64158 1.93342 2.68336 2.68517 2.68326 2.68576 2.66308 2.06279 2.65318 2.07242 2.06213 2.07445 2.93100 2.89020 2.10077 2.08328 2.86439 2.89251 2.09301 2.07954 2.08957 2.09007 2.07722 2.09001 2.23747 2.04730 1.99683 2.25039 2.00987 2.02293 2.16005 2.04580 2.07733 2.15494 2.05093 2.07731 2.10353 2.08136 2.09829 2.10246 2.09292 2.08780 2.10067 2.08015 2.10237 2.10507 2.09590 2.08222 2.07785 1.86120 1.86324 1.86459 1.93314 1.85053 2.19550 2.07863 2.00836 2.12794 2.11676 2.03843 2.15972 2.14125 1.98221 1.91032 1.92950 1.93546 1.90437 1.86139 1.92135 1.94213 1.89313 1.94537 1.89682 1.88762 1.89779 -0.03332 3.11249 -3.11055 0.03526 0.00301 3.10386 3.08181 -0.10053 -0.00168 3.14103 3.13900 -0.00148 -0.00245 3.13677 3.14006 -0.00390 -3.13502 0.00957 0.00228 -3.13631 3.13531 -0.00785 -0.00227 3.13776 -3.14129 -0.00048 -0.00083 3.13998 3.14137 0.00094 0.00084 -3.13960 -0.00074 -3.14154 3.13782 -0.00298 0.00072 3.14117 -3.13931 0.00113 -2.64699 0.53243 1.52818 -1.57559 -0.44424 2.73517 -0.61619 2.53634 1.49011 -1.64054 -2.78533 0.36721 1.93481 -0.16337 -2.29950 -1.21765 2.96736 0.83123 2.06293 -0.02273 -2.11155 -1.07632 3.12121 1.03238 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000114 0.000026 0.009410 0.001529 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.229832e-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 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 12 12 12 12 14 15 16 16 16 17 17 17 13 14 15 6 13 20 7 15 25 8 9 10 11 10 18 11 19 21 22 13 14 23 24 16 17 26 27 28 29 30 31 1.2682 1.2679 1.2655 1.4235 1.3809 1.0362 1.4253 1.3979 1.0231 1.42 1.4209 1.4199 1.4213 1.4093 1.0916 1.404 1.0967 1.0912 1.0978 1.5511 1.5294 1.1117 1.1024 1.5158 1.5307 1.1075 1.1005 1.1058 1.106 1.0992 1.106 -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 = 0.0001|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 6 6 13 7 7 15 4 4 8 5 5 10 6 6 10 6 6 11 7 7 8 7 7 9 13 13 13 14 14 23 1 1 4 2 2 12 3 3 5 14 14 14 26 26 27 15 15 15 29 29 30 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 13 20 20 15 25 25 8 9 9 10 11 11 10 18 18 11 19 19 8 21 21 9 22 22 14 23 24 23 24 24 4 12 12 12 16 16 5 17 17 26 27 28 27 28 28 29 30 31 30 31 31 128.2055 117.2961 114.4062 128.937 115.1599 115.9031 123.7681 117.2108 119.0207 123.4695 117.5103 119.0202 120.5238 119.258 120.218 120.4634 119.9182 119.6184 120.3597 119.1881 120.4522 120.6121 120.0882 119.2997 119.0535 106.6361 106.7628 106.8338 110.7576 106.0235 125.8008 119.1062 115.0526 121.9273 121.2845 116.785 123.7409 122.6969 113.5622 109.4699 110.552 110.871 109.1279 106.6525 110.0738 111.2735 108.4778 111.4543 108.6812 108.1547 108.7324 -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 = 0.0001|-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 = 0.0001|-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 = 0.0001|-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 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 13 13 20 20 6 6 20 20 15 15 25 25 7 7 25 25 4 4 9 9 4 4 8 8 5 5 11 11 5 5 10 10 6 6 18 18 6 6 19 19 14 14 23 23 24 24 13 13 23 23 24 24 2 2 2 12 12 12 3 3 3 5 5 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 6 6 6 6 13 13 13 13 7 7 7 7 15 15 15 15 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 8 9 8 9 1 12 1 12 10 11 10 11 3 17 3 17 10 18 10 18 11 19 11 19 8 21 8 21 9 22 9 22 7 21 7 21 7 22 7 22 1 4 1 4 1 4 2 16 2 16 2 16 26 27 28 26 27 28 29 30 31 29 30 -1.8504 178.3935 -178.1401 2.1038 0.1867 177.8394 176.5661 -5.7812 -0.0657 179.9949 179.887 -0.0524 -0.2157 179.7985 179.8319 -0.1539 -179.6233 0.5471 0.1286 -179.701 179.6411 -0.4444 -0.127 179.7874 -179.9825 -0.0381 -0.044 179.9005 179.9878 0.0534 0.0456 -179.8888 -0.0437 -179.9874 179.7842 -0.1595 0.0405 179.9755 -179.8742 0.0608 -151.6985 30.4803 87.5212 -90.2999 -25.4878 156.6911 -35.2674 145.3692 85.4128 -93.9505 -159.5577 21.079 111.0479 -9.1986 -131.5595 -69.5844 170.1691 47.8082 118.3592 -1.1467 -120.8255 -61.6547 178.8393 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 0 220.13999999999993 AuxInfo=1/0/N:16,17,10,11,8,9,12,14,15,7,6,13,5,4,2,3,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:31O1O1O1NNC3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s4;s5;s6;s6;s7s8;s7s9;;s1s4s12;s2s12;s3s5;s14;s15;s8;s9;s4;s10;s11;s12;s12;s5;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.139672 0.000000 6.663106 9.181237 0.000000 2.311241 2.765322 6.559518 0.000000 6.561689 8.024215 2.307309 5.664685 0.000000 2.917149 4.014017 5.208670 1.434374 4.232593 0.000000 5.212774 6.646930 2.915503 4.233822 1.432898 2.800663 0.000000 2.813122 5.195159 4.138096 2.493752 3.753661 1.406128 2.424257 0.000000 4.304622 4.398454 5.274022 2.427998 3.713223 1.410174 2.426932 2.439121 0.000000 4.146068 6.398549 2.804148 3.755694 2.491049 2.423899 1.406304 1.392066 2.808525 0.000000 5.272793 5.770060 4.307776 3.711825 2.430003 2.425727 1.410970 2.808106 1.391586 2.439181 0.000000 2.384231 2.382047 8.641546 2.468951 8.050225 3.844709 6.619351 4.518735 4.875375 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5.895405 6.156100 6.991817 4.342034 0.000000 3.208575 2.028175 7.307213 1.036233 6.144809 2.103054 4.749657 3.387662 2.549480 4.526614 3.938189 2.589184 2.098836 2.590800 7.250319 4.061436 8.568840 3.768534 2.311598 0.000000 4.575406 7.324646 2.088471 4.646545 2.746193 3.417079 2.177693 2.156861 3.906233 1.097710 3.436839 6.591280 5.069777 7.430026 2.722640 8.676545 4.214108 2.475851 4.995538 5.498656 0.000000 6.301923 6.315474 4.839197 4.571886 2.648299 3.408149 2.178138 3.895974 2.144720 3.429658 1.087892 7.017685 5.869746 7.102857 4.060226 8.476748 4.844385 4.993348 2.458816 4.610209 4.342849 0.000000 2.962813 2.828200 8.992358 2.881086 8.376595 4.224026 6.957839 4.920156 5.184708 6.277012 6.485799 1.115013 2.153566 2.149591 9.241017 3.137871 10.674375 4.641948 5.131450 2.897781 6.968543 7.290340 0.000000 2.476505 3.282861 9.091437 3.371184 8.737608 4.636997 7.324380 5.068366 5.788767 6.454891 7.034295 1.115072 2.134180 2.185425 9.475657 2.611259 10.952754 4.548840 5.886311 3.644006 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 1.13242 0.85926 0.97012 0.83958 1.29370 1.08764 1.03721 0.40228 0.22442 0.37419 1.13244 0.85925 0.97205 0.84471 1.21849 1.07328 1.11866 0.36879 0.24681 0.37319 1.13242 0.85927 0.97037 0.83824 1.31444 1.08314 1.02229 0.41417 0.23311 0.35523 1.15916 0.83109 0.82170 0.76695 0.96706 1.00563 1.14069 0.14773 0.17350 0.46140 1.15916 0.83111 0.82265 0.75519 0.96672 0.99663 1.14914 0.14229 0.18082 0.46232 1.17436 0.81408 0.76388 0.30369 0.80812 0.94647 0.82968 -0.10947 -0.19184 0.15749 1.17437 0.81407 0.76464 0.30157 0.80646 0.94636 0.82911 -0.10068 -0.19821 0.16139 1.17433 0.81399 0.74947 0.56958 0.92830 0.93134 0.77829 0.02405 0.14601 0.23381 1.17431 0.81409 0.74705 0.54533 0.92669 0.91245 0.80417 0.15058 0.14354 0.23893 1.17432 0.81399 0.74901 0.57103 0.93611 0.92752 0.77521 0.03923 0.14161 0.22000 1.17431 0.81410 0.74659 0.53704 0.92418 0.90930 0.81213 0.14812 0.13218 0.25456 1.17419 0.81409 0.72440 0.70205 0.88567 0.92924 0.90367 0.14115 0.20199 0.17222 1.17446 0.81414 0.78847 0.23375 0.89870 0.85265 0.76483 0.04753 0.07493 0.15266 1.17461 0.81393 0.79950 0.29987 0.88073 0.81768 0.77506 0.03049 0.04421 0.08840 1.17450 0.81416 0.79467 0.21651 0.90526 0.84201 0.75734 0.05532 0.07289 0.14017 1.17417 0.81427 0.72861 0.71161 0.88547 0.94382 0.92655 0.15371 0.24548 0.21370 1.17415 0.81428 0.72521 0.71885 0.88297 0.94470 0.92894 0.16389 0.25837 0.20911 0.50269 0.19072 0.51829 0.24664 0.47633 0.17496 0.50179 0.18880 0.51979 0.25586 0.49657 0.23603 0.50150 0.23890 0.49930 0.19955 0.50298 0.24282 0.50534 0.23621 0.50654 0.24328 0.50809 0.25115 0.50378 0.23195 0.50820 0.25146 1.7469 4.3102 1.0037 4.7578 -59.3859 -106.0880 -100.5450 -16.1874 -9.0866 -2.2625 29.2871 -17.4150 -11.8720 -16.1874 -9.0866 -2.2625 58.2807 -14.4753 29.9059 -19.1888 32.9049 28.5504 7.0257 -11.8126 18.6773 -13.8637 -6326.9069 -755.2848 -277.6214 -518.5340 -58.3030 -229.4971 -95.7400 106.4883 -98.9518 -1601.5469 -1343.8147 -179.1685 -70.5150 25.3455 -53.5404 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 0 220.13999999999993 AuxInfo=1/0/N:16,17,10,11,8,9,12,14,15,7,6,13,5,4,2,3,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:31O1O1O1NNC3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s4;s5;s6;s6;s7s8;s7s9;;s1s4s12;s2s12;s3s5;s14;s15;s8;s9;s4;s10;s11;s12;s12;s5;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.297088 0.000000 6.952907 9.299532 0.000000 2.358802 2.748101 6.712195 0.000000 6.722119 7.954601 2.349670 5.692552 0.000000 3.004489 3.959471 5.362512 1.423468 4.272117 0.000000 5.371933 6.598923 2.997139 4.270052 1.425324 2.848156 0.000000 2.941040 5.216229 4.285181 2.507918 3.781574 1.419990 2.454594 0.000000 4.401489 4.263230 5.392204 2.427989 3.731351 1.420942 2.454285 2.448090 0.000000 4.296831 6.403714 2.929046 3.783404 2.505991 2.456668 1.419919 1.409282 2.825240 0.000000 5.398212 5.649044 4.395467 3.725582 2.433708 2.452194 1.421255 2.821812 1.404019 2.448293 0.000000 2.434684 2.449015 8.877376 2.475231 8.115999 3.857755 6.691037 4.598230 4.865984 5.994683 6.197225 0.000000 1.268152 3.055345 7.336498 1.380916 6.687146 2.522833 5.271029 3.068518 3.752979 4.474057 4.963603 1.551081 0.000000 3.754428 1.267901 9.628390 2.959009 8.551985 4.345018 7.147354 5.387929 4.995401 6.706143 6.389605 1.529411 2.654995 0.000000 7.367235 9.131804 1.265506 6.709781 1.397929 5.295151 2.547586 4.494204 4.990501 3.088477 3.778418 9.040898 7.543074 9.621432 0.000000 4.841858 2.429257 11.008007 4.424010 9.976799 5.795782 8.578927 6.775296 6.438024 8.106056 7.820972 2.593498 3.935049 1.515809 11.031676 0.000000 8.882702 10.401958 2.457089 8.099477 2.451105 6.676142 3.840723 5.985263 6.177165 4.590477 4.842736 10.481980 9.007586 10.980621 1.530678 12.393346 0.000000 2.228235 5.438624 4.725146 2.754419 4.674372 2.173248 3.444538 1.091566 3.435379 2.173946 3.913354 4.321192 2.785060 5.352777 5.178579 6.645496 6.704751 0.000000 4.906870 3.694787 6.427265 2.637771 4.600033 2.185471 3.444575 3.444493 1.096689 3.921915 2.167019 4.824871 4.016044 4.640757 5.927634 6.032832 7.002704 4.344641 0.000000 3.223844 1.878702 7.466754 1.036230 6.187993 2.110192 4.802396 3.411639 2.571684 4.566694 3.972971 2.511400 2.040404 2.450134 7.325432 3.934152 8.634284 3.775713 2.326985 0.000000 4.739630 7.359526 2.213503 4.678284 2.748321 3.447299 2.172145 2.176159 3.916434 1.091226 3.434820 6.710992 5.162769 7.554001 2.797019 8.913894 4.320228 2.511714 5.013093 5.538359 0.000000 6.432398 6.159438 4.906893 4.591846 2.648687 3.441800 2.188477 3.919548 2.164465 3.446817 1.097770 7.024054 5.899611 7.043482 4.043652 8.442324 4.799804 5.011068 2.483252 4.651075 4.346443 0.000000 2.905419 2.909795 9.218708 2.955695 8.461748 4.276364 7.051895 5.000711 5.236027 6.369279 6.550502 1.111699 2.151523 2.135356 9.382524 3.095983 10.814076 4.721559 5.165159 2.949877 7.072552 7.354455 0.000000 2.531822 3.318295 9.358754 3.335546 8.809181 4.628852 7.395288 5.151972 5.751040 6.557799 7.033188 1.102438 2.146525 2.179361 9.637630 2.658445 11.114197 4.677271 5.795583 3.510577 7.157052 7.911776 1.768570 0.000000 7.443029 8.180490 3.222214 6.150006 1.023121 4.767541 2.078049 4.532618 3.940189 3.382561 2.538920 8.617878 7.266340 8.904300 2.061696 10.324273 2.503739 5.504998 4.622862 6.499198 3.751563 2.304417 8.953418 9.380977 0.000000 4.809513 3.089642 10.999816 4.697130 10.100622 5.997969 8.717217 6.844134 6.729033 8.163884 8.062433 2.930230 4.086424 2.154868 11.088720 1.107538 12.466903 6.631471 6.430233 4.362381 8.904222 8.731460 3.673271 2.669798 10.497428 0.000000 5.786937 2.566694 11.612319 5.023306 10.399539 6.336782 9.035208 7.442840 6.769602 8.713819 8.140951 3.523260 4.776942 2.163307 11.531056 1.100465 12.829648 7.438840 6.204961 4.351065 9.588037 8.640563 3.946883 3.734430 10.650035 1.799004 0.000000 5.087286 3.212886 11.586564 4.992706 10.661607 6.408874 9.245003 7.308222 7.150734 8.682400 8.544883 2.791330 4.306552 2.171362 11.676805 1.105804 13.073649 7.070136 6.789511 4.589487 9.441867 9.208817 2.972872 2.660212 11.052700 1.775210 1.808087 0.000000 9.270604 10.504122 3.174974 8.354667 2.766608 6.943833 4.138046 6.370660 6.327537 5.020578 4.970542 10.766936 9.322598 11.142033 2.189692 12.510532 1.106025 7.145896 7.073407 8.818788 4.863812 4.787803 11.182603 11.401641 2.573856 12.543319 12.883427 13.262769 0.000000 9.413721 11.264542 2.562871 8.857980 3.368001 7.444016 4.672497 6.600340 7.085118 5.191403 5.799826 11.173824 9.663946 11.768272 2.148914 13.171475 1.099233 7.194775 7.966823 9.467510 4.707396 5.847684 11.501501 11.742062 3.572371 13.203063 13.663053 13.821000 1.791769 0.000000 9.284023 10.572502 3.189911 8.344868 2.751246 6.935398 4.127052 6.370523 6.310849 5.021539 4.950438 10.753452 9.323465 11.218587 2.191949 12.669478 1.106004 7.152079 7.053030 8.810737 4.873986 4.759362 10.995314 11.461420 2.543061 12.835193 13.066180 13.326015 1.791323 1.792327 0.000000 1.5648269 0.1576261 0.1447513 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= 189 189 189 189 189 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 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= 7119 LenP2D= 23116. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 4.37D-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= 187 187 187 187 187 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -799.454936335957 -799.302967409905 0.151968926052 -799.719241695228 -0.416274285323 -799.691529846260 0.027711848968 -799.813021973103 -0.121492126843 -799.868346516719 -0.055324543616 -799.868948091252 -0.000601574533 -799.869127905802 -0.000179814550 -799.869184476559 -0.000056570757 -799.869152637489 0.000031839070 -799.869152133252 0.000000504237 -799.869152962346 -0.000000829095 -799.869152982364 -0.000000020018 -799.869153008655 -0.000000026291 -799.869153012208 -0.000000003553 -799.869153012298 -0.000000000089 -799.869153012295 0.000000000003 -799.869153012326 -0.000000000032 -799.869153012 18 7.968895781306e+02 -4.094313691816e+03 1.384507779496e+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= 402653184 MDV= 208440034 LenX= 208440034 LenY= 208400389 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. 6.87290563e-01 1.69575060e+00 3.94902409e-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 8 8 7 7 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 -0.020777096 -0.068983379 -0.010112893 -0.035365978 0.066099636 0.024013210 0.014066783 -0.067564769 -0.023392023 -0.004883001 0.001846771 0.001896610 0.004210236 -0.005503447 -0.002272124 0.020035648 0.001888082 -0.003063812 -0.018863894 0.003810030 0.003682994 0.006180313 -0.011265874 -0.004571465 0.003577493 0.002185192 0.000035567 -0.007810678 -0.012632480 -0.002593571 -0.002580218 0.000680495 0.000576327 0.012133920 -0.012660937 -0.012451684 0.010130250 0.066426035 0.008892217 0.030649674 -0.051703191 -0.023611796 -0.005019911 0.065720180 0.021553066 0.016394237 0.002695673 0.013043195 -0.018030106 -0.003653304 0.001245386 -0.001556122 0.005412986 0.001978560 0.003566795 0.003469488 0.000563860 0.003194789 -0.008389725 -0.001168380 0.002203645 0.005854233 0.001423161 -0.003738562 0.004773402 0.001971399 -0.001586306 0.002403762 0.003520486 -0.004416543 0.006340192 0.002747126 -0.002830339 0.000004270 0.000321429 -0.002095962 -0.004721864 -0.000411620 -0.002191726 0.001933470 -0.000140571 0.000395712 -0.002836955 -0.005675474 0.001425098 0.003006762 0.004975717 0.003133045 -0.000109472 -0.000443893 0.000448806 0.005474738 -0.002531007 0.068983379 0.018956829 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -799.885880368325 -799.885904299588 -0.000023931263 -799.885903421678 0.000000877910 -799.885904482558 -0.000001060881 -799.885904488528 -0.000000005969 -799.885904492318 -0.000000003790 -799.885904492526 -0.000000000208 -799.885904492551 -0.000000000025 -799.885904492554 -0.000000000003 -799.885904493 9 7.960813279691e+02 -4.066904165157e+03 1.371199059823e+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= 402653184 MDV= 208440034 LenX= 208440034 LenY= 208400389 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 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 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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 1.13252 0.85918 0.97327 0.86352 1.29038 1.04477 1.04137 0.42333 0.24783 0.37979 1.13253 0.85918 0.97345 0.87730 1.21917 1.06560 1.08585 0.36865 0.28725 0.38363 1.13252 0.85920 0.97362 0.86270 1.32054 1.03873 1.01802 0.43983 0.24615 0.36567 1.15914 0.83108 0.82331 0.75728 0.97441 1.02926 1.12028 0.13891 0.18938 0.43267 1.15915 0.83111 0.82419 0.74614 0.97087 1.00531 1.14219 0.12286 0.19146 0.44706 1.17437 0.81412 0.76321 0.31159 0.80878 0.93635 0.83275 -0.11408 -0.17577 0.15172 1.17438 0.81411 0.76406 0.30838 0.80546 0.93754 0.83162 -0.10584 -0.18212 0.14782 1.17436 0.81402 0.75046 0.57218 0.91865 0.92191 0.78216 0.02826 0.15334 0.23185 1.17434 0.81410 0.74684 0.55868 0.92198 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29 30 31 O O O N N 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 -0.255961 -0.252616 -0.256989 -0.455723 -0.440347 0.496960 0.504589 -0.347196 -0.447575 -0.347407 -0.441805 -0.623071 0.175835 0.283052 0.208121 -0.765700 -0.801017 0.305319 0.234823 0.359311 0.307752 0.218046 0.271479 0.265243 0.306415 0.251521 0.261575 0.245353 0.236334 0.269157 0.234521 0.00000 1.00704750e+00 1.92884837e+00 6.74799323e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5597 4.9026 1.7152 5.7905 -59.2863 -108.2769 -101.8756 -16.7846 -8.7781 -3.0113 30.5266 -18.4640 -12.0627 -16.7846 -8.7781 -3.0113 111.1846 -5.7524 34.4735 -18.1369 58.0142 37.9911 6.5720 -5.0584 23.4563 -14.9785 -6509.7252 -774.1972 -297.0235 -554.9059 -78.2064 -233.6005 -131.1099 106.2157 -133.9883 -1652.8142 -1395.2499 -185.8444 -89.1294 33.8012 -53.0682 0 -799.8859045 6.049E-9 5.02E-5 22.6958044,-13.7274982,-8.9683062,-12.4789038,-6.5262803,-2.2388332 C01 [X(C12H14N2O3)] 1.0070475 1.9288484 0.6747993 @ -0.000004006 0.000010904 0.000030653 0.000010199 -0.000000221 0.000018227 0.000005869 -0.000036473 0.000113188 0.000069022 -0.000040125 0.000020929 -0.000095411 -0.000017024 0.000057663 -0.000025375 0.000033841 -0.000020272 0.000058154 0.000016211 0.000008687 0.000003474 -0.000040602 0.000011169 0.000061150 0.000001075 -0.000009252 0.000005841 -0.000039074 -0.000013040 -0.000066240 0.000009072 0.000006396 0.000140864 0.000124202 0.000094445 -0.000136204 -0.000004531 -0.000039279 0.000014695 -0.000040279 -0.000042631 -0.000016525 0.000076030 -0.000268776 -0.000062380 0.000019622 -0.000082627 0.000066203 -0.000025179 0.000061284 0.000017916 0.000009598 -0.000011816 0.000006133 0.000001103 -0.000001296 -0.000015200 -0.000031468 -0.000004761 -0.000009939 0.000014003 0.000004951 -0.000002319 0.000001664 0.000001096 -0.000008369 -0.000026181 -0.000009249 -0.000043229 -0.000011934 -0.000052718 0.000025602 0.000001536 0.000012745 0.000020765 0.000000367 0.000043222 0.000012107 0.000002125 0.000015797 0.000020451 -0.000019613 0.000027995 -0.000041357 0.000005090 0.000014156 -0.000000675 -0.000001565 -0.000001051 -0.000011213 0.000007825 0.000014165 220.13999999999993 AuxInfo=1/0/N:16,17,10,11,8,9,12,14,15,7,6,13,5,4,2,3,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:31O1O1O1NNC3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s4;s5;s6;s6;s7s8;s7s9;;s1s4s12;s2s12;s3s5;s14;s15;s8;s9;s4;s10;s11;s12;s12;s5;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000078169 EM64L-G09RevD.01 5-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H14N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 220.13999999999993 0 1 AuxInfo=1/0/N:16,17,10,11,8,9,12,14,15,7,6,13,5,4,2,3,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:31O1O1O1NNC3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s4;s5;s6;s6;s7s8;s7s9;;s1s4s12;s2s12;s3s5;s14;s15;s8;s9;s4;s10;s11;s12;s12;s5;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5023.inp" -scrdir="/scratch/" chk=000078169-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000078169 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 16 16 14 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 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| 0.000261 0.000061 0.090491 0.024686 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.944398e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1099.7378764345 198 464 198 62 62 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 0 220.13999999999993 AuxInfo=1/0/N:16,17,10,11,8,9,12,14,15,7,6,13,5,4,2,3,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:31O1O1O1NNC3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s4;s5;s6;s6;s7s8;s7s9;;s1s4s12;s2s12;s3s5;s14;s15;s8;s9;s4;s10;s11;s12;s12;s5;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.297088 0.000000 6.952907 9.299532 0.000000 2.358802 2.748102 6.712195 0.000000 6.722119 7.954601 2.349669 5.692552 0.000000 3.004488 3.959472 5.362512 1.423468 4.272117 0.000000 5.371933 6.598924 2.997138 4.270052 1.425323 2.848156 0.000000 2.941039 5.216228 4.285182 2.507918 3.781574 1.419990 2.454594 0.000000 4.401489 4.263230 5.392204 2.427989 3.731352 1.420943 2.454286 2.448091 0.000000 4.296831 6.403714 2.929047 3.783404 2.505991 2.456668 1.419920 1.409282 2.825240 0.000000 5.398212 5.649045 4.395466 3.725583 2.433707 2.452194 1.421255 2.821812 1.404020 2.448293 0.000000 2.434683 2.449015 8.877376 2.475231 8.115998 3.857755 6.691037 4.598229 4.865983 5.994682 6.197225 0.000000 1.268152 3.055345 7.336498 1.380917 6.687146 2.522833 5.271030 3.068518 3.752979 4.474057 4.963604 1.551081 0.000000 3.754429 1.267901 9.628390 2.959009 8.551985 4.345018 7.147355 5.387929 4.995401 6.706143 6.389606 1.529412 2.654996 0.000000 7.367235 9.131804 1.265506 6.709782 1.397929 5.295151 2.547586 4.494205 4.990502 3.088478 3.778418 9.040898 7.543074 9.621433 0.000000 4.841858 2.429256 11.008007 4.424010 9.976798 5.795782 8.578927 6.775295 6.438023 8.106055 7.820972 2.593498 3.935048 1.515809 11.031676 0.000000 8.882703 10.401959 2.457089 8.099477 2.451105 6.676142 3.840723 5.985264 6.177166 4.590478 4.842735 10.481980 9.007586 10.980621 1.530678 12.393346 0.000000 2.228235 5.438625 4.725146 2.754419 4.674371 2.173248 3.444538 1.091566 3.435379 2.173945 3.913354 4.321192 2.785061 5.352777 5.178579 6.645496 6.704751 0.000000 4.906870 3.694787 6.427265 2.637770 4.600033 2.185470 3.444575 3.444492 1.096689 3.921915 2.167020 4.824870 4.016045 4.640757 5.927634 6.032831 7.002704 4.344641 0.000000 3.223844 1.878702 7.466754 1.036230 6.187992 2.110192 4.802396 3.411638 2.571684 4.566694 3.972971 2.511400 2.040404 2.450135 7.325432 3.934152 8.634285 3.775714 2.326985 0.000000 4.739630 7.359526 2.213503 4.678284 2.748321 3.447299 2.172145 2.176159 3.916434 1.091225 3.434819 6.710991 5.162769 7.554001 2.797019 8.913893 4.320229 2.511713 5.013093 5.538359 0.000000 6.432397 6.159438 4.906892 4.591845 2.648687 3.441800 2.188477 3.919548 2.164465 3.446817 1.097769 7.024053 5.899611 7.043481 4.043653 8.442323 4.799804 5.011068 2.483252 4.651075 4.346443 0.000000 2.905418 2.909795 9.218707 2.955695 8.461747 4.276363 7.051895 5.000710 5.236026 6.369278 6.550502 1.111698 2.151523 2.135356 9.382524 3.095982 10.814076 4.721559 5.165159 2.949877 7.072552 7.354455 0.000000 2.531822 3.318295 9.358754 3.335546 8.809182 4.628853 7.395289 5.151972 5.751040 6.557799 7.033189 1.102439 2.146525 2.179362 9.637630 2.658445 11.114198 4.677272 5.795583 3.510578 7.157052 7.911776 1.768570 0.000000 7.443029 8.180490 3.222214 6.150007 1.023121 4.767541 2.078048 4.532619 3.940189 3.382562 2.538919 8.617878 7.266341 8.904300 2.061697 10.324273 2.503739 5.504998 4.622862 6.499198 3.751564 2.304417 8.953417 9.380978 0.000000 4.809513 3.089641 10.999816 4.697130 10.100621 5.997968 8.717218 6.844133 6.729032 8.163883 8.062433 2.930230 4.086423 2.154867 11.088720 1.107538 12.466903 6.631471 6.430232 4.362381 8.904221 8.731459 3.673270 2.669798 10.497428 0.000000 5.786937 2.566694 11.612319 5.023306 10.399539 6.336782 9.035209 7.442840 6.769602 8.713818 8.140951 3.523261 4.776942 2.163307 11.531056 1.100465 12.829649 7.438840 6.204961 4.351065 9.588036 8.640563 3.946884 3.734430 10.650035 1.799004 0.000000 5.087286 3.212886 11.586565 4.992706 10.661607 6.408874 9.245003 7.308221 7.150734 8.682400 8.544883 2.791330 4.306552 2.171363 11.676806 1.105804 13.073650 7.070137 6.789511 4.589487 9.441867 9.208817 2.972872 2.660212 11.052700 1.775210 1.808087 0.000000 9.270604 10.504122 3.174974 8.354667 2.766608 6.943833 4.138045 6.370660 6.327537 5.020578 4.970541 10.766936 9.322598 11.142033 2.189692 12.510531 1.106025 7.145896 7.073407 8.818787 4.863812 4.787803 11.182603 11.401641 2.573856 12.543318 12.883427 13.262769 0.000000 9.413721 11.264543 2.562872 8.857980 3.368001 7.444017 4.672497 6.600341 7.085119 5.191404 5.799826 11.173824 9.663947 11.768272 2.148914 13.171476 1.099234 7.194775 7.966824 9.467511 4.707396 5.847684 11.501501 11.742062 3.572372 13.203063 13.663053 13.821001 1.791769 0.000000 9.284023 10.572502 3.189911 8.344868 2.751246 6.935398 4.127051 6.370524 6.310850 5.021540 4.950437 10.753451 9.323465 11.218587 2.191948 12.669478 1.106004 7.152078 7.053030 8.810737 4.873986 4.759362 10.995314 11.461421 2.543061 12.835192 13.066180 13.326015 1.791323 1.792328 0.000000 C12H14N2O3 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 0 220.13999999999993 AuxInfo=1/0/N:16,17,10,11,8,9,12,14,15,7,6,13,5,4,2,3,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:31O1O1O1NNC3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s4;s5;s6;s6;s7s8;s7s9;;s1s4s12;s2s12;s3s5;s14;s15;s8;s9;s4;s10;s11;s12;s12;s5;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5648270 0.1576261 0.1447513 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= 7119 LenP2D= 23116. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 4.37D-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= 187 187 187 187 187 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -799.465876115585 -798.646272629264 0.819603486320 -799.185087481141 -0.538814851877 -797.232326721121 1.952760760020 -799.817145633318 -2.584818912198 -799.819943745505 -0.002798112186 -799.884658418076 -0.064714672571 -799.885466418839 -0.000808000763 -799.885769072771 -0.000302653932 -799.885795946993 -0.000026874222 -799.885800960606 -0.000005013613 -799.885883064945 -0.000082104339 -799.885867375094 0.000015689851 -799.885884604269 -0.000017229175 -799.885885341176 -0.000000736907 -799.885885353128 -0.000000011952 -799.885885368322 -0.000000015194 -799.885885369879 -0.000000001557 -799.885885369992 -0.000000000113 -799.885885370005 -0.000000000013 -799.885885370 20 7.960814829415e+02 -4.066904611298e+03 1.371199366552e+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= 402653184 MDV= 208439706 LenX= 208439706 LenY= 208400061 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= 402652672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198024079. 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= 8.78D-15 1.04D-09 XBig12= 5.44D+02 1.88D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.78D-15 1.04D-09 XBig12= 1.46D+02 2.71D+00. 93 vectors produced by pass 2 Test12= 8.78D-15 1.04D-09 XBig12= 5.37D-01 6.32D-02. 93 vectors produced by pass 3 Test12= 8.78D-15 1.04D-09 XBig12= 4.64D-04 2.53D-03. 68 vectors produced by pass 4 Test12= 8.78D-15 1.04D-09 XBig12= 8.21D-08 2.87D-05. 14 vectors produced by pass 5 Test12= 8.78D-15 1.04D-09 XBig12= 4.14D-12 2.19D-07. 2 vectors produced by pass 6 Test12= 8.78D-15 1.04D-09 XBig12= 1.34D-15 4.31D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 456 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 278.883 -8.825 155.037 1.888 3.350 78.892 418.690 -17.683 370.708 8.394 16.838 122.434 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1496.700S Thu Oct 5 07:55:35 2017 -18.78973 -18.74106 -18.73757 -14.04387 -14.03659 -10.02522 -10.01278 -10.00839 -9.95283 -9.95031 -9.93435 -9.92303 -9.91404 -9.91248 -9.90637 -9.89812 -9.89771 -0.98499 -0.95303 -0.95077 -0.86458 -0.86050 -0.77093 -0.73315 -0.70026 -0.68024 -0.67895 -0.65431 -0.58824 -0.57684 -0.53070 -0.52638 -0.51069 -0.48977 -0.47943 -0.45109 -0.44038 -0.42950 -0.42316 -0.40834 -0.40364 -0.39409 -0.39215 -0.38341 -0.37575 -0.37221 -0.36416 -0.36094 -0.35419 -0.34770 -0.34589 -0.33781 -0.33467 -0.31403 -0.30651 -0.28265 -0.24082 -0.23689 -0.22767 -0.20896 -0.20340 -0.18097 -0.09505 -0.05741 -0.03864 -0.02605 0.01306 0.04400 0.06701 0.08349 0.08994 0.09822 0.10513 0.10925 0.11107 0.11973 0.13291 0.13403 0.14108 0.14475 0.15547 0.16583 0.16970 0.17747 0.17946 0.18231 0.19835 0.20027 0.20726 0.22438 0.23197 0.23573 0.24966 0.25112 0.25881 0.26496 0.26865 0.27784 0.28172 0.28756 0.29962 0.30694 0.30746 0.31074 0.31802 0.32796 0.33660 0.35099 0.35471 0.36153 0.36588 0.37084 0.37446 0.38273 0.39661 0.39766 0.40979 0.42174 0.42800 0.43838 0.44045 0.46174 0.46599 0.48321 0.49111 0.50301 0.50936 0.51410 0.51953 0.54835 0.56061 0.59016 0.60498 0.62464 0.63031 0.64422 0.65245 0.65962 0.68596 0.71424 0.72606 0.74222 0.76528 0.77853 0.79561 0.80404 0.81969 0.83069 0.85987 0.86706 0.87543 0.90927 0.92405 0.93739 0.94326 0.95071 0.97657 0.97838 0.99384 1.00769 1.03052 1.04531 1.04753 1.05924 1.08402 1.09316 1.13044 1.17416 1.19821 1.20301 1.22566 1.25897 1.30751 1.32204 1.37745 1.39216 1.44448 1.49207 1.61046 1.66122 1.71659 22.29269 22.36932 22.41112 22.45983 22.56523 22.57725 22.59117 22.60851 22.61694 22.62954 22.72079 22.78195 31.48456 31.52324 41.49011 41.54267 41.55527 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 O O N N 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 -0.255933 -0.252627 -0.256988 -0.455627 -0.440441 0.496992 0.504835 -0.347200 -0.447542 -0.347507 -0.441801 -0.623215 0.175697 0.283124 0.208078 -0.765723 -0.801029 0.305273 0.234838 0.359265 0.307744 0.218063 0.271546 0.265288 0.306419 0.251525 0.261569 0.245354 0.236341 0.269162 0.234521 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 O O N N C C C C C C C C C C C C -0.255933 -0.252627 -0.256988 -0.096362 -0.134022 0.496992 0.504835 -0.041927 -0.212704 -0.039763 -0.223739 -0.086382 0.175697 0.283124 0.208078 -0.007275 -0.061005 0.00000 -1.08079065e+00 -1.99974485e+00 -1.50160730e-01 2.78883226e+02 -8.82489443e+00 1.55036819e+02 1.88841941e+00 3.34993710e+00 7.88924045e+01 -84.2673 -8.1390 -2.3608 -0.0004 0.0005 0.0005 5.7655 24.6640 44.8407 1 2 3 4 5 6 7 8 9 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