Gaussian 09 GINC-KIMIK2072 CBGUSER 000186472 EM64L-G09RevD.01 13-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 224.12869999999987 0 1 AuxInfo=1/0/N:8,9,10,13,14,16,17,12,15,11,7,5,6,2,3,4,1/E:(1,2,3)(4,5)(6,7)(15,16)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:31OO1O1O1NNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;s3s4;;s7;s7;s7;s1s2s7;s5;s12;s12;s6;s13s15;s14s15;s8;s8;s8;s9;s9;s9;s10;s10;s10;s5;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14853.inp" -scrdir="/scratch/" chk=000186472.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 000186472 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 3 4 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 17 5 11 11 6 6 12 27 15 8 9 10 11 18 19 20 21 22 23 24 25 26 13 14 16 28 17 29 16 17 30 31 1.4106 1.4117 1.2043 1.2212 1.2215 1.4348 1.0324 1.4717 1.5334 1.5315 1.5313 1.5394 1.0985 1.097 1.0973 1.099 1.0963 1.0971 1.0972 1.0996 1.096 1.4129 1.4101 1.3896 1.0899 1.3893 1.0916 1.4067 1.4065 1.0968 1.0965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 5 1 1 12 3 3 4 8 8 8 9 9 10 7 7 7 18 18 19 7 7 7 21 21 22 7 7 7 24 24 25 1 1 2 5 5 13 12 12 16 12 12 17 6 6 16 13 13 15 14 14 15 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 11 12 27 27 4 15 15 9 10 11 10 11 11 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 2 7 7 13 14 14 16 28 28 17 29 29 16 17 17 15 30 30 15 31 31 116.6769 112.1736 109.009 114.4551 124.5922 117.7203 117.6875 111.1929 111.2458 106.5169 110.9137 107.4672 109.3188 111.7658 112.1404 110.9266 107.6949 107.0772 106.9657 111.8077 111.1172 112.0922 107.4509 106.7347 107.3662 111.0074 111.6612 112.1135 107.1301 107.0609 107.6045 119.3974 109.2129 131.3348 117.9349 121.0693 120.6561 119.4721 120.6475 119.8777 119.6887 119.5484 120.7573 119.5076 119.4967 120.9956 119.6559 120.8214 119.5217 119.5283 120.9329 119.5387 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 11 11 5 5 1 1 27 27 3 3 4 4 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 9 9 10 10 5 5 14 14 5 5 13 13 12 12 28 28 12 12 29 29 6 6 17 17 6 6 16 16 1 1 1 1 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 5 5 11 11 12 12 12 12 15 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 12 27 2 7 13 14 13 14 16 17 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 1 2 1 2 1 2 16 28 16 28 17 29 17 29 15 30 15 30 15 31 15 31 13 30 13 30 14 31 14 31 -94.3705 33.4528 -0.075 -177.6786 165.1578 -21.4922 40.286 -146.364 0.3836 -179.621 -179.5733 0.4221 -177.1654 -56.1149 63.4142 58.6737 179.7242 -60.7468 -60.3726 60.6778 -179.7931 60.7951 -59.2572 -179.3951 -174.856 65.0917 -55.0462 -55.4152 -175.4676 64.3945 60.9652 -58.5072 -179.3474 -63.3537 177.174 56.3337 178.3218 58.8495 -61.9908 77.6939 -99.5252 -163.0571 19.7238 -42.6024 140.1784 172.7407 -6.6616 -0.638 179.9596 -172.8649 6.278 0.3046 179.4476 0.6765 -179.691 -179.9165 -0.284 -0.0167 179.8798 -179.1491 0.7474 179.5974 -0.0399 -0.398 179.9648 -179.9328 0.1693 0.0626 -179.8353 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 186 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= 7423 LenP2D= 24388. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 5.33D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00025 0.00324 0.00346 0.00348 0.00429 0.00744 0.01035 0.01289 0.01629 0.01900 0.02046 0.02057 0.02086 0.02111 0.02131 0.02142 0.02171 0.03305 0.04456 0.04651 0.04928 0.05401 0.05448 0.05481 0.05669 0.05697 0.05731 0.05759 0.09514 0.13431 0.14336 0.15224 0.15353 0.15924 0.15953 0.15997 0.16000 0.16001 0.16004 0.16009 0.16026 0.16042 0.16083 0.16287 0.16329 0.22004 0.22413 0.23067 0.23420 0.24436 0.24794 0.24960 0.25002 0.25019 0.25468 0.27466 0.29123 0.29214 0.29521 0.31217 0.32649 0.33784 0.33842 0.33907 0.33990 0.33992 0.34005 0.34027 0.34065 0.34075 0.34106 0.34711 0.34838 0.35706 0.37184 0.40556 0.41072 0.41618 0.42634 0.43828 0.44240 0.45762 0.48003 0.50955 0.75305 0.94784 1.01536 RFO step: Lambda=-5.73596896D-07. 1 2 3 0.00152007 0.00000348 0.00000000 0.00000536 0.00000525 0.00000525 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 2.75692 2.69966 2.36327 2.44983 2.44934 2.63607 1.95229 2.77362 2.95355 2.92895 2.93368 2.89233 2.08621 2.08723 2.08770 2.08399 2.08715 2.08722 2.08785 2.08390 2.08747 2.70102 2.69325 2.64547 2.07051 2.65050 2.06355 2.67712 2.67313 2.06556 2.06594 1.95124 2.01004 1.92038 2.13883 2.15828 2.06196 2.06294 1.92013 1.91715 1.86092 1.92926 1.88727 1.94773 1.94214 1.94047 1.89980 1.89810 1.89240 1.88960 1.94151 1.90659 1.94276 1.89804 1.88426 1.88943 1.90062 1.95113 1.94455 1.88925 1.88523 1.89116 2.09616 1.94259 2.24264 2.05628 2.13241 2.09286 2.09555 2.09416 2.09347 2.09115 2.08680 2.10523 2.08323 2.08564 2.11431 2.08387 2.11873 2.08058 2.08863 2.11646 2.07810 -2.62309 -0.11837 0.07153 -3.01115 2.92686 -0.27634 0.50981 -2.69339 0.00122 3.14031 -3.14035 -0.00125 -3.11837 -0.99967 1.08034 1.03727 -3.12721 -1.04721 -1.07585 1.04286 3.12286 1.06376 -1.03168 -3.11722 -3.09909 1.08865 -0.99688 -0.96226 -3.05771 1.13994 1.10156 -0.98508 -3.10401 -1.02054 -3.10718 1.05708 -3.12158 1.07497 -1.04396 1.43516 -1.64131 -2.78381 0.42291 -0.65833 2.54839 3.08179 -0.05529 0.00035 -3.13672 -3.08254 0.06422 -0.00381 -3.14024 0.00164 3.13911 3.13872 -0.00699 0.00522 -3.13614 3.14158 0.00023 3.13884 0.00127 -0.00021 -3.13778 3.14088 -0.00094 -0.00325 3.13811 0.00027 -0.00016 0.00015 -0.00013 -0.00013 -0.00004 -0.00005 0.00017 0.00001 -0.00003 0.00005 -0.00009 -0.00003 -0.00002 0.00000 -0.00003 -0.00001 -0.00003 -0.00001 -0.00002 -0.00004 -0.00002 -0.00005 0.00005 -0.00001 0.00007 -0.00001 -0.00008 -0.00011 -0.00002 -0.00002 0.00018 -0.00006 -0.00004 0.00005 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00003 -0.00002 -0.00002 0.00003 0.00003 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00007 0.00001 -0.00008 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00006 -0.00005 0.00011 -0.00006 0.00003 0.00004 -0.00006 0.00002 0.00003 0.00005 0.00001 0.00004 0.00004 -0.00005 -0.00004 0.00004 0.00005 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00116 0.00002 -0.00009 -0.00002 -0.00003 0.00054 0.00007 0.00032 -0.00027 -0.00011 0.00021 0.00002 -0.00006 -0.00002 0.00005 -0.00001 0.00002 -0.00007 0.00000 -0.00004 -0.00004 -0.00016 -0.00016 0.00018 -0.00003 0.00015 -0.00004 -0.00019 -0.00016 -0.00003 -0.00003 0.00002 -0.00098 -0.00122 -0.00171 0.00022 -0.00011 -0.00012 0.00029 0.00013 0.00072 0.00002 -0.00010 -0.00107 0.00009 0.00024 0.00013 -0.00022 -0.00007 -0.00018 0.00010 -0.00016 0.00000 -0.00004 -0.00002 0.00013 0.00003 -0.00026 0.00007 0.00002 0.00004 0.00009 0.00028 -0.00038 0.00015 -0.00011 -0.00007 0.00014 -0.00002 0.00013 -0.00012 -0.00003 0.00005 -0.00002 -0.00015 -0.00020 0.00035 -0.00023 0.00007 0.00017 -0.00021 0.00011 0.00010 0.00309 -0.00237 0.00119 0.00025 -0.00259 -0.00308 0.00338 0.00289 -0.00036 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-0.00011 0.00009 0.00006 -0.00015 -0.00018 -0.00012 -0.00018 0.00013 0.00007 -0.00017 -0.00014 -0.00007 -0.00004 0.00019 0.00025 0.00009 0.00015 2.75834 2.69927 2.36335 2.44968 2.44919 2.63650 1.95239 2.77427 2.95342 2.92897 2.93377 2.89225 2.08619 2.08715 2.08772 2.08393 2.08713 2.08716 2.08783 2.08387 2.08736 2.70088 2.69307 2.64565 2.07048 2.65068 2.06351 2.67690 2.67288 2.06550 2.06588 1.95176 2.00903 1.91898 2.13768 2.15825 2.06197 2.06297 1.92027 1.91712 1.86106 1.92932 1.88726 1.94744 1.94210 1.94069 1.89993 1.89794 1.89231 1.88954 1.94150 1.90644 1.94269 1.89808 1.88436 1.88951 1.90067 1.95090 1.94459 1.88922 1.88532 1.89125 2.09643 1.94277 2.24223 2.05614 2.13239 2.09298 2.09555 2.09421 2.09341 2.09113 2.08685 2.10520 2.08300 2.08539 2.11480 2.08355 2.11882 2.08080 2.08835 2.11657 2.07827 -2.62162 -0.12186 0.07321 -3.01007 2.92394 -0.27978 0.51263 -2.69109 0.00110 3.14010 -3.14039 -0.00139 -3.11954 -1.00092 1.07922 1.03595 -3.12862 -1.04847 -1.07688 1.04173 3.12188 1.06276 -1.03265 -3.11814 -3.10000 1.08778 -0.99771 -0.96350 -3.05891 1.13878 1.10109 -0.98539 -3.10431 -1.02120 -3.10768 1.05659 -3.12207 1.07463 -1.04429 1.43465 -1.64250 -2.78409 0.42194 -0.65872 2.54731 3.08115 -0.05568 0.00022 -3.13661 -3.08186 0.06465 -0.00367 -3.14034 0.00173 3.13918 3.13856 -0.00718 0.00509 -3.13632 -3.14147 0.00030 3.13867 0.00113 -0.00029 -3.13782 3.14107 -0.00069 -0.00316 3.13825 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000271 0.000047 0.007676 0.001522 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.553014e-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 1 2 3 4 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 17 5 11 11 6 6 12 27 15 8 9 10 11 18 19 20 21 22 23 24 25 26 13 14 16 28 17 29 16 17 30 31 1.4589 1.4286 1.2506 1.2964 1.2961 1.3949 1.0331 1.4677 1.563 1.5499 1.5524 1.5306 1.104 1.1045 1.1048 1.1028 1.1045 1.1045 1.1048 1.1028 1.1046 1.4293 1.4252 1.3999 1.0957 1.4026 1.092 1.4167 1.4146 1.093 1.0932 -DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 5 1 1 12 3 3 4 8 8 8 9 9 10 7 7 7 18 18 19 7 7 7 21 21 22 7 7 7 24 24 25 1 1 2 5 5 13 12 12 16 12 12 17 6 6 16 13 13 15 14 14 15 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 11 12 27 27 4 15 15 9 10 11 10 11 11 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 2 7 7 13 14 14 16 28 28 17 29 29 16 17 17 15 30 30 15 31 31 111.7981 115.167 110.03 122.5459 123.6604 118.1417 118.1979 110.0156 109.8448 106.623 110.5383 108.1327 111.5967 111.2765 111.181 108.8506 108.7532 108.4268 108.2662 111.24 109.2394 111.3121 108.7494 107.9602 108.2561 108.8976 111.7915 111.4144 108.2462 108.0158 108.3557 120.1014 111.3023 128.4939 117.8163 122.1781 119.9118 120.0659 119.9867 119.9469 119.8139 119.5646 120.6209 119.3604 119.4982 121.1413 119.397 121.3941 119.2085 119.6696 121.2641 119.0663 -DE/DX = 0.0002|-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|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 11 11 5 5 1 1 27 27 3 3 4 4 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 9 9 10 10 5 5 14 14 5 5 13 13 12 12 28 28 12 12 29 29 6 6 17 17 6 6 16 1 1 1 1 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 5 5 11 11 12 12 12 12 15 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 12 27 2 7 13 14 13 14 16 17 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 1 2 1 2 1 2 16 28 16 28 17 29 17 29 15 30 15 30 15 31 15 31 13 30 13 30 14 31 14 -150.2921 -6.7819 4.0982 -172.5264 167.6966 -15.8334 29.21 -154.32 0.0698 179.9267 -179.9285 -0.0716 -178.6694 -57.2768 61.8987 59.4312 -179.1762 -60.0007 -61.6414 59.7512 178.9267 60.949 -59.111 -178.6035 -177.5646 62.3753 -57.1171 -55.1336 -175.1936 65.3139 63.1148 -56.441 -177.8467 -58.4725 -178.0282 60.566 -178.8532 61.591 -59.8147 82.2284 -94.0401 -159.5007 24.2307 -37.7195 146.012 176.5733 -3.1679 0.0201 -179.7211 -176.6165 3.6797 -0.2185 -179.9222 0.0939 179.858 179.8352 -0.4007 0.2989 -179.6875 -180.0006 0.0131 179.8423 0.0729 -0.0123 -179.7816 179.9594 -0.0539 -0.1862 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.12869999999987 AuxInfo=1/0/N:8,9,10,13,14,16,17,12,15,11,7,5,6,2,3,4,1/E:(1,2,3)(4,5)(6,7)(15,16)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:31OO1O1O1NNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;s3s4;;s7;s7;s7;s1s2s7;s5;s12;s12;s6;s13s15;s14s15;s8;s8;s8;s9;s9;s9;s10;s10;s10;s5;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.260994 0.000000 7.221024 7.696490 0.000000 6.854580 7.579557 2.162679 0.000000 1.410560 2.644542 6.334991 6.347940 0.000000 6.398233 7.023042 1.221247 1.221458 5.680962 0.000000 2.406813 2.503742 9.004615 8.329810 3.724697 8.081182 0.000000 3.009282 3.330993 10.127092 9.558650 4.253617 9.244472 1.533372 0.000000 3.702257 2.876437 9.612139 8.913331 4.860957 8.710084 1.531542 2.528794 0.000000 2.707791 3.603662 8.691828 7.697301 4.066714 7.644281 1.531306 2.529399 2.522866 0.000000 1.411675 1.204277 7.857243 7.482407 2.402183 7.049642 1.539377 2.462326 2.476011 2.504847 0.000000 2.361379 3.316619 4.940458 4.939895 1.434827 4.252569 4.491016 5.342784 5.456078 4.531529 3.209171 0.000000 3.650900 4.154674 4.124878 4.724622 2.440200 3.760298 5.761571 6.575482 6.604285 5.916741 4.360130 1.412934 0.000000 2.737061 3.917934 4.722828 4.123557 2.476938 3.758710 4.473985 5.532174 5.393961 4.071031 3.545046 1.410058 2.452824 0.000000 4.960637 5.654381 2.308541 2.308320 4.209999 1.471689 6.752491 7.853248 7.471710 6.420974 5.654474 2.780881 2.417532 2.415459 0.000000 4.778258 5.269707 2.736394 3.575107 3.712064 2.486801 6.775265 7.732092 7.527279 6.732998 5.463704 2.420639 1.389630 2.815631 1.406739 0.000000 4.124121 5.082935 3.574831 2.735478 3.737469 2.486432 5.721071 6.867766 6.490371 5.188830 4.837873 2.420537 2.818620 1.389313 1.406470 2.448439 0.000000 2.724802 3.684536 9.921221 9.399447 3.878181 9.053420 2.192518 1.098501 3.494535 2.791380 2.717873 5.063462 6.295703 5.311287 7.640658 7.481785 6.676596 0.000000 3.476802 3.235555 10.526403 10.144560 4.508150 9.728901 2.196021 1.096991 2.775966 3.496906 2.725328 5.697238 6.791876 6.104268 8.308960 8.025937 7.453005 1.772749 0.000000 3.973499 4.317603 11.005292 10.286914 5.279010 10.067072 2.181078 1.097261 2.815085 2.794471 3.440508 6.307363 7.587284 6.346915 8.714984 8.696443 7.639664 1.765959 1.763474 0.000000 4.065888 2.693154 9.951777 9.463716 5.047204 9.145632 2.191836 2.807553 1.099048 3.489580 2.695452 5.747248 6.755252 5.922325 7.876654 7.756687 7.041211 3.807109 2.606506 3.206621 0.000000 4.553487 3.950985 10.545638 9.707187 5.808083 9.594043 2.181122 2.783805 1.096290 2.824200 3.449821 6.426699 7.628825 6.253884 8.390418 8.529747 7.325339 3.809208 3.102784 2.624310 1.769863 0.000000 3.952068 3.004633 9.024658 8.250908 4.990740 8.113177 2.193867 3.496584 1.097075 2.759936 2.772938 5.300010 6.386690 5.080455 6.977079 7.148911 6.009122 4.355789 3.800373 3.818414 1.762340 1.767312 0.000000 3.743904 4.538081 9.654508 8.522592 5.125540 8.568788 2.180247 2.796889 2.808753 1.097231 3.472492 5.613672 7.005039 5.078553 7.404759 7.791042 6.119966 3.152156 3.808896 2.614013 3.835793 2.667612 3.132062 0.000000 2.376932 3.940026 8.407183 7.439322 3.666253 7.361775 2.190197 2.788382 3.490149 1.099567 2.757507 4.172194 5.584230 3.713227 6.113301 6.413342 4.875851 2.599656 3.803828 3.145990 4.348695 3.839364 3.773420 1.767394 0.000000 3.014061 3.702559 8.011566 6.892504 4.194573 6.929403 2.193072 3.496138 2.769497 1.095962 2.788152 4.313105 5.646652 3.610992 5.809322 6.280382 4.540708 3.804187 4.358119 3.807508 3.769673 3.169377 2.553258 1.763707 1.771757 0.000000 2.001038 2.301886 6.728401 6.978983 1.032389 6.206463 3.942943 4.356988 4.904406 4.620504 2.481259 2.085907 2.650073 3.307493 4.754271 4.019158 4.479350 4.090264 4.355474 5.441815 4.861205 5.904948 5.088395 5.662651 4.377656 4.795588 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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 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 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 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 1.13249 0.85907 0.96209 0.91409 1.01536 1.17420 1.20373 0.24354 0.36390 0.37400 1.13245 0.85920 0.97543 0.83094 1.22736 1.08363 1.10114 0.40166 0.19976 0.36660 1.13259 0.85895 0.98076 0.90623 1.10111 1.08097 1.17057 0.28989 0.28847 0.38655 1.13259 0.85895 0.98074 0.90609 1.32828 0.98396 1.04050 0.42432 0.23088 0.30972 1.15952 0.83063 0.85983 0.81537 0.85188 0.96378 1.16025 0.10156 0.12935 0.40451 1.15949 0.83052 0.90085 0.55689 1.01823 0.97262 0.99520 0.18641 0.10564 0.23876 1.17433 0.81396 0.73098 0.48638 0.84801 0.86042 0.88473 0.02813 -0.00040 -0.01942 1.17422 0.81426 0.72581 0.70162 0.90545 0.93541 0.88267 0.19242 0.23121 0.14974 1.17421 0.81429 0.72419 0.70444 0.91112 0.93277 0.88181 0.20947 0.20845 0.15394 1.17421 0.81427 0.72429 0.70653 0.92429 0.86505 0.93653 0.20852 0.13971 0.22760 1.17466 0.81370 0.81183 0.26193 0.83369 0.88027 0.72887 0.09791 0.09354 0.13319 1.17444 0.81398 0.77558 0.34395 0.84391 0.92133 0.79940 -0.04765 -0.05923 0.02398 1.17429 0.81412 0.74609 0.55537 0.89092 0.90371 0.85325 0.07696 0.15288 0.22054 1.17429 0.81408 0.74879 0.53247 0.92398 0.88904 0.83590 0.09756 0.10995 0.16025 1.17433 0.81402 0.76523 0.34998 0.81509 0.92956 0.85467 -0.02025 -0.13694 0.11008 1.17437 0.81405 0.75590 0.54757 0.92445 0.89331 0.80357 0.14596 0.12810 0.16053 1.17437 0.81402 0.75482 0.55853 0.89079 0.90793 0.82204 0.07485 0.15925 0.20013 0.51130 0.24806 0.51292 0.25843 0.51179 0.25754 0.51068 0.25080 0.51270 0.26497 0.51271 0.26070 0.51224 0.26367 0.51027 0.24243 0.51432 0.26580 0.49164 0.20551 0.51475 0.24127 0.51220 0.21648 0.50596 0.21013 0.50613 0.21087 -6.6334 -0.1123 2.4318 7.0660 -113.8730 -97.1391 -104.9618 9.0341 10.0988 4.6253 -8.5484 8.1855 0.3629 9.0341 10.0988 4.6253 -139.8061 10.9070 19.4088 26.4952 -10.5494 72.8701 -1.2485 14.5783 20.3540 -9.6133 -6677.7092 -694.9270 -782.8916 -108.7051 731.0671 -149.1057 -63.2544 483.1277 -96.0074 -1169.2616 -1263.3331 -237.2883 -41.1835 165.7287 -46.8465 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 0 224.12869999999987 AuxInfo=1/0/N:8,9,10,13,14,16,17,12,15,11,7,5,6,2,3,4,1/E:(1,2,3)(4,5)(6,7)(15,16)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:31OO1O1O1NNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;s3s4;;s7;s7;s7;s1s2s7;s5;s12;s12;s6;s13s15;s14s15;s8;s8;s8;s9;s9;s9;s10;s10;s10;s5;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.323125 0.000000 7.355474 8.757204 0.000000 6.972681 8.803836 2.285453 0.000000 1.458899 2.613253 6.376770 6.396823 0.000000 6.472988 8.098944 1.296394 1.296137 5.671861 0.000000 2.443803 2.507855 9.715497 9.160508 3.752504 8.783742 0.000000 3.115876 3.317148 10.376607 9.795327 4.310807 9.435720 1.562954 0.000000 3.744923 2.879189 10.839240 10.388922 4.874295 9.967328 1.549934 2.550182 0.000000 2.772192 3.698790 9.430567 8.547313 4.209740 8.374245 1.552437 2.549564 2.549645 0.000000 1.428597 1.250586 8.565517 8.299376 2.391054 7.751299 1.530553 2.480744 2.494287 2.549860 0.000000 2.409386 3.897591 5.022618 5.022972 1.394947 4.279129 4.828244 5.454697 5.996952 4.918639 3.596166 0.000000 3.714595 4.708634 4.174728 4.804436 2.418599 3.770460 6.081067 6.709049 7.122694 6.281477 4.715823 1.429320 0.000000 2.798377 4.796598 4.807855 4.180323 2.468725 3.774720 5.059440 5.679785 6.351261 4.716741 4.164010 1.425205 2.470992 0.000000 5.039277 6.646961 2.372716 2.373194 4.204346 1.467737 7.386769 8.035785 8.572529 7.088896 6.307691 2.811394 2.431814 2.435654 0.000000 4.855790 6.052991 2.775293 3.653714 3.702920 2.490016 7.250236 7.897521 8.333386 7.242601 5.969839 2.451054 1.399924 2.841476 1.416672 0.000000 4.197988 6.121626 3.652672 2.778132 3.735542 2.489952 6.419695 7.047371 7.685963 5.939504 5.545314 2.446664 2.835390 1.402583 1.414560 2.465896 0.000000 2.855522 3.698850 9.774548 9.124442 3.978947 8.807368 2.216714 1.103975 3.520649 2.804560 2.746387 4.993809 6.275837 5.102030 7.442339 7.387001 6.423551 0.000000 3.572359 3.168327 10.776999 10.400756 4.508486 9.927550 2.215909 1.104513 2.787956 3.520772 2.729325 5.788561 6.906532 6.245097 8.492159 8.182185 7.634980 1.795199 0.000000 4.074987 4.290043 11.278513 10.546166 5.353611 10.281557 2.186118 1.104761 2.789994 2.772388 3.445153 6.431858 7.731650 6.512866 8.917162 8.876490 7.841508 1.791729 1.790352 0.000000 4.109571 2.656680 11.183956 10.930372 5.018400 10.398800 2.203841 2.814162 1.102799 3.518011 2.710590 6.268560 7.269226 6.834505 8.966767 8.563896 8.199315 3.824325 2.599668 3.175278 0.000000 4.584994 3.951045 11.727588 11.128159 5.824112 10.795948 2.179525 2.769205 1.104472 2.799879 3.455302 6.911892 8.104815 7.128104 9.425694 9.282415 8.445131 3.792078 3.098652 2.551678 1.794167 0.000000 3.967360 3.045714 10.625108 10.203531 5.003062 9.780768 2.206043 3.524000 1.104511 2.788905 2.796079 5.993663 7.046927 6.334028 8.429552 8.196548 7.593063 4.387187 3.818962 3.796886 1.785301 1.790002 0.000000 3.831873 4.582691 10.429908 9.419116 5.283213 9.334613 2.177560 2.796761 2.763130 1.104844 3.494452 5.997528 7.373904 5.712719 8.091143 8.311547 6.883750 3.171713 3.802054 2.563022 3.789706 2.556648 3.090830 0.000000 2.507443 4.082493 8.786136 7.776813 3.909593 7.676188 2.212958 2.785230 3.521878 1.102754 2.839648 4.435195 5.854023 4.019502 6.429458 6.714064 5.196280 2.586888 3.814856 3.099063 4.383248 3.802065 3.820906 1.788768 0.000000 3.008763 3.816242 9.108994 8.242323 4.301155 8.074150 2.209646 3.524532 2.818650 1.104641 2.820815 4.845456 6.130068 4.614280 6.838667 7.014195 5.738627 3.817250 4.388924 3.799222 3.823227 3.187515 2.605336 1.787690 1.789839 0.000000 2.056250 2.071298 6.840945 7.119057 1.033108 6.281114 3.890258 4.519964 4.741719 4.621332 2.373902 2.136299 2.699456 3.383740 4.833187 4.083911 4.564021 4.393419 4.512192 5.594850 4.693742 5.776281 4.816113 5.679957 4.542029 4.653053 0.000000 4.071506 4.528641 4.833744 5.775946 2.643928 4.653634 6.290580 6.886440 7.192427 6.730902 4.816201 2.192915 1.095669 3.463350 3.427805 2.166025 3.931039 6.547955 6.914684 7.957010 7.176379 8.229172 7.127632 7.829095 6.427703 6.604466 2.515391 0.000000 2.448881 4.681554 5.780183 4.844413 2.717554 4.659891 4.405758 4.985585 5.769975 3.854619 3.805771 2.181605 3.457675 1.091982 3.431327 3.933375 2.172537 4.388287 5.691967 5.710059 6.370726 6.431204 5.819380 4.779690 3.047499 3.846255 3.691821 4.362100 0.000000 5.839527 6.818367 2.430170 3.976817 4.594534 2.689429 8.214956 8.861907 9.233446 8.277865 6.871983 3.452597 2.179165 3.934131 2.170948 1.093050 3.446345 8.371243 9.074602 9.867442 9.395100 10.216792 9.065598 9.356998 7.784749 8.022155 4.818333 2.516333 5.026098 0.000000 4.863277 6.926488 3.975104 2.431590 4.641761 2.687739 6.896577 7.499144 8.189214 6.194149 6.217277 3.447915 3.928203 2.180372 2.167668 3.445860 1.093248 6.835488 8.195627 8.185155 8.806748 8.850824 8.091407 7.033039 5.372457 5.983112 5.524603 5.023867 2.526173 4.331345 0.000000 1.3882047 0.1636420 0.1524973 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= 192 192 192 192 192 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 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= 7226 LenP2D= 23633. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 5.46D-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= 191 191 191 191 191 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -836.319508492347 -836.481387226287 -0.161878733940 -836.663242869587 -0.181855643300 -835.579151650417 1.084091219170 -836.672722614193 -1.093570963777 -836.789309350156 -0.116586735963 -836.792713991739 -0.003404641583 -836.793286588385 -0.000572596646 -836.793577583350 -0.000290994965 -836.793655348353 -0.000077765003 -836.793657300186 -0.000001951834 -836.793432908204 0.000224391982 -836.793432963838 -0.000000055634 -836.793433208160 -0.000000244322 -836.793433435583 -0.000000227423 -836.793433518514 -0.000000082931 -836.793433529514 -0.000000011000 -836.793433529823 -0.000000000309 -836.793433529903 -0.000000000080 -836.793433529927 -0.000000000024 -836.793433530 20 8.340239210276e+02 -4.334536096338e+03 1.474035169305e+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. -2.60977708e+00 -4.41911132e-02 9.56725518e-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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012145576 -0.033912893 0.013476734 -0.001605439 0.062720492 -0.023041823 0.068468666 0.069418229 0.008581738 0.005883039 -0.082297181 -0.052211853 0.022498336 0.015156292 -0.007142136 -0.061230751 0.010523595 0.036120069 0.007323732 0.009130949 -0.004997742 -0.005649801 -0.001737511 0.010407547 -0.005171987 0.005261042 -0.005239827 0.003335117 -0.010815970 0.003510222 -0.008352254 -0.048458448 0.010145115 -0.009635627 0.004482253 0.014440287 -0.002661027 0.002127166 0.003171710 -0.009712409 -0.004777716 0.002991820 -0.007783671 0.000080399 0.004390058 0.011978071 0.007373582 -0.003055390 0.007694688 -0.007379796 -0.009350586 0.003130400 -0.001187283 0.002447654 -0.001405383 0.005597042 -0.000393216 -0.003295392 -0.003924823 -0.003260843 -0.000745599 0.003164613 0.001721353 -0.003708777 -0.004889191 0.000987786 0.004171013 -0.000774573 -0.003304917 -0.005830792 -0.001484698 -0.001218593 0.000537112 -0.000225937 0.002081864 0.003211114 0.001509452 -0.005479792 0.002067282 0.003144204 0.001603905 -0.001042972 0.002600543 0.002523174 0.000446777 -0.000496015 0.000147459 -0.001262668 -0.001991569 -0.000863008 0.000494779 0.002063753 0.000811230 0.082297181 0.019486541 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -836.815576708366 -836.816768580991 -0.001191872625 -836.816771745920 -0.000003164929 -836.816772989339 -0.000001243419 -836.816773870643 -0.000000881304 -836.816827012058 -0.000053141414 -836.816826340608 0.000000671449 -836.816827119124 -0.000000778516 -836.816826880148 0.000000238976 -836.816827261295 -0.000000381147 -836.816827306286 -0.000000044991 -836.816827306775 -0.000000000489 -836.816827306808 -0.000000000033 -836.816827306829 -0.000000000021 -836.816827307 14 8.329748402222e+02 -4.259803489138e+03 1.437388623930e+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. (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 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 -18.872776 -18.801457 -18.785111 -18.785092 -14.197213 -14.097781 -10.059839 -9.989972 -9.966011 -9.962430 -9.939122 -9.938278 -9.938188 -9.933062 -9.914084 -9.910293 -9.906121 -1.092914 -1.070111 -0.985587 -0.937192 -0.860056 -0.805271 -0.773041 -0.726374 -0.710620 -0.645877 -0.644720 -0.638685 -0.615524 -0.581828 -0.553574 -0.541057 -0.514914 -0.478472 -0.460520 -0.455131 -0.452832 -0.444961 -0.444276 -0.422142 -0.416176 -0.410832 -0.406946 -0.404244 -0.386756 -0.381371 -0.372842 -0.364049 -0.357572 -0.345497 -0.342335 -0.333935 -0.331302 -0.317413 -0.315943 -0.283078 -0.269065 -0.260373 -0.251280 -0.244364 -0.224741 -0.210240 -0.124956 -0.082465 -0.064906 -0.045117 -0.026457 0.045674 0.063564 0.072660 0.081036 0.086972 0.096054 0.097676 0.101404 0.107730 0.125535 0.131370 0.137656 0.142883 0.143994 0.148005 0.152233 0.158356 0.162349 0.170062 0.185573 0.189722 0.191129 0.195980 0.208644 0.219861 0.224948 0.241069 0.246366 0.262437 0.266793 0.271399 0.272996 0.286408 0.296488 0.303022 0.306268 0.314337 0.324652 0.328741 0.333379 0.335198 0.344916 0.354285 0.365346 0.368749 0.375482 0.380409 0.385233 0.390381 0.397728 0.406983 0.410166 0.433466 0.437766 0.455624 0.462655 0.473162 0.485068 0.494422 0.514246 0.534197 0.542642 0.560896 0.580891 0.595451 0.612304 0.622614 0.627000 0.633999 0.651949 0.666792 0.686632 0.688961 0.709416 0.742443 0.750813 0.779521 0.796067 0.827089 0.846765 0.869130 0.875206 0.891439 0.898314 0.905412 0.921216 0.925160 0.947089 0.961227 1.016233 1.025685 1.039505 1.045622 1.056242 1.078198 1.089506 1.121240 1.127677 1.133813 1.166146 1.177026 1.230547 1.253243 1.284027 1.290845 1.313655 1.359357 1.438086 1.450334 1.549413 1.634068 1.719048 1.751927 22.234795 22.375931 22.514160 22.544215 22.545866 22.594870 22.610865 22.613143 22.645354 22.683359 22.742659 31.354999 31.455343 41.451559 41.462001 41.507577 41.567480 29.115522 29.116862 29.116644 29.117504 22.046958 22.046494 15.955641 15.956367 15.954679 15.959651 15.954618 15.954466 15.955114 15.954805 15.956481 15.956459 15.956449 2.485644 2.435552 2.754348 2.813062 2.035241 1.696281 1.474636 1.930321 1.630085 1.598359 1.453136 1.638117 1.718972 1.621787 1.814538 1.660850 1.416823 2.402187 1.801196 1.677635 1.623162 1.499279 1.913264 1.345685 2.083870 1.212298 1.227957 1.219361 1.543616 1.781154 1.559081 1.136327 1.236744 1.326017 1.196621 1.639782 1.507101 1.310041 1.385360 1.826821 2.377735 1.475073 2.136607 2.380506 2.580130 1.830346 2.459956 2.310101 1.430031 2.646771 2.451009 1.659866 2.107542 1.324154 1.843283 1.646895 1.271305 1.311023 1.941487 1.955588 1.351190 1.321537 1.196285 1.304919 1.104631 1.466205 0.858729 1.879469 1.516537 2.156102 1.300088 1.438480 1.492753 1.882873 1.866580 1.535388 1.729125 1.773178 1.515545 1.810439 1.270449 1.734223 1.517938 1.499596 1.452154 1.547778 1.407588 1.551354 1.781080 1.720601 1.943762 1.633500 1.680230 1.587665 1.095043 1.778105 1.948969 2.300909 2.585604 2.140323 1.848217 2.129558 2.176046 1.938396 2.098701 2.324170 1.811509 2.883480 2.014306 2.097061 2.269631 2.071847 2.611378 2.187621 2.101350 3.423542 2.733144 2.095748 2.133354 2.090160 2.176928 2.584379 2.609382 2.491534 2.290025 2.336613 2.475578 2.764348 2.447053 2.217598 2.535431 2.815925 2.965773 2.923882 2.850423 2.613346 2.967487 2.840287 3.014767 2.921015 2.986054 2.713298 2.831862 2.750722 2.824080 2.791358 2.780997 2.641259 2.607365 2.639626 2.784345 2.655014 2.821906 2.692666 2.999389 3.233793 2.752889 3.764680 2.974116 4.076074 4.878522 4.975001 5.299034 5.362477 57.411872 57.404706 57.411964 57.405906 57.403611 57.392379 57.397961 57.397324 57.380067 57.398329 57.382612 80.067146 80.067837 105.848976 105.851929 105.840055 105.838807 8.329748402222D+02 PT4061.600S 2017-10-13T17:19:24.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O O N N C C C C C C C C C C C H H H H H H H H H H H H H H -0.242482 -0.178161 -0.196109 -0.196016 -0.276690 0.035385 0.192876 -0.712805 -0.714704 -0.721001 0.170419 0.410311 -0.388137 -0.286305 0.344222 -0.347826 -0.356725 0.240642 0.228647 0.230667 0.238521 0.222335 0.226590 0.224092 0.247299 0.219879 0.302853 0.243985 0.271321 0.283909 0.283007 0.00000 -14.09778 -10.05984 -9.98997 -9.96601 -9.96243 -9.93912 -9.93828 -9.93819 -9.93306 -9.91408 -9.91029 -9.90612 -1.09291 -1.07011 -0.98559 -0.93719 -0.86006 -0.80527 -0.77304 -0.72637 -0.71062 -0.64588 -0.64472 -0.63869 -0.61552 -0.58183 -0.55357 -0.54106 -0.51491 -0.47847 -0.46052 -0.45513 -0.45283 -0.44496 -0.44428 -0.42214 -0.41618 -0.41083 -0.40695 -0.40424 -0.38676 -0.38137 -0.37284 -0.36405 -0.35757 -0.34550 -0.34234 -0.33393 -0.33130 -0.31741 -0.31594 -0.28308 -0.26906 -0.26037 -0.25128 -0.24436 -0.22474 -0.21024 -0.12496 -0.08246 -0.06491 -0.04512 -0.02646 0.04567 0.06356 0.07266 0.08104 0.08697 0.09605 0.09768 0.10140 0.10773 0.12553 0.13137 0.13766 0.14288 0.14399 0.14800 0.15223 0.15836 0.16235 0.17006 0.18557 0.18972 0.19113 0.19598 0.20864 0.21986 0.22495 0.24107 0.24637 0.26244 0.26679 0.27140 0.27300 0.28641 0.29649 0.30302 0.30627 0.31434 0.32465 0.32874 0.33338 0.33520 0.34492 0.35428 0.36535 0.36875 0.37548 0.38041 0.38523 0.39038 0.39773 0.40698 0.41017 0.43347 0.43777 0.45562 0.46265 0.47316 0.48507 0.49442 0.51425 0.53420 0.54264 0.56090 0.58089 0.59545 0.61230 0.62261 0.62700 0.63400 0.65195 0.66679 0.68663 0.68896 0.70942 0.74244 0.75081 0.77952 0.79607 0.82709 0.84676 0.86913 0.87521 0.89144 0.89831 0.90541 0.92122 0.92516 0.94709 0.96123 1.01623 1.02568 1.03951 1.04562 1.05624 1.07820 1.08951 1.12124 1.12768 1.13381 1.16615 1.17703 1.23055 1.25324 1.28403 1.29084 1.31365 1.35936 1.43809 1.45033 1.54941 1.63407 1.71905 1.75193 22.23480 22.37593 22.51416 22.54422 22.54587 22.59487 22.61086 22.61314 22.64535 22.68336 22.74266 31.35500 31.45534 41.45156 41.46200 41.50758 41.56748 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|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 -18.87278 -18.80146 -18.78511 -18.78509 -14.19721 -14.09778 -10.05984 -9.98997 -9.96601 -9.96243 -9.93912 -9.93828 -9.93819 -9.93306 -9.91408 -9.91029 -9.90612 -1.09291 -1.07011 -0.98559 -0.93719 -0.86006 -0.80527 -0.77304 -0.72637 -0.71062 -0.64588 -0.64472 -0.63869 -0.61552 -0.58183 -0.55357 -0.54106 -0.51491 -0.47847 -0.46052 -0.45513 -0.45283 -0.44496 -0.44428 -0.42214 -0.41618 -0.41083 -0.40695 -0.40424 -0.38676 -0.38137 -0.37284 -0.36405 -0.35757 -0.34550 -0.34234 -0.33393 -0.33130 -0.31741 -0.31594 -0.28308 -0.26906 -0.26037 -0.25128 -0.24436 -0.22474 -0.21024 -0.12496 -0.08246 -0.06491 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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 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 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 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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 1.13259 0.85898 0.97005 0.92868 0.96423 1.11233 1.27338 0.19203 0.34284 0.45239 1.13253 0.85915 0.97637 0.85934 1.28498 1.05716 1.03580 0.45565 0.20209 0.38287 1.13276 0.85884 0.98953 0.93075 1.13961 1.07271 1.07504 0.33833 0.30295 0.38624 1.13276 0.85884 0.98954 0.93058 1.33555 0.90609 1.04588 0.44418 0.21263 0.37033 1.15936 0.83084 0.84524 0.79255 0.87232 0.91047 1.22434 0.08993 0.12551 0.46111 1.15966 0.83048 0.89342 0.64661 0.99903 0.94460 0.96663 0.17237 0.06461 0.30300 1.17438 0.81398 0.72934 0.50897 0.84552 0.85354 0.87161 0.04415 0.01804 0.00386 1.17427 0.81427 0.72578 0.70809 0.92568 0.92408 0.85004 0.21861 0.21851 0.11968 1.17425 0.81430 0.72426 0.70900 0.87069 0.92428 0.91279 0.16259 0.19066 0.20577 1.17425 0.81429 0.72455 0.70876 0.92743 0.87029 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0.000006567 -0.000000605 -0.000019642 -0.000016894 0.000002461 -0.000010164 0.000013189 0.000008556 224.12869999999987 AuxInfo=1/0/N:8,9,10,13,14,16,17,12,15,11,7,5,6,2,3,4,1/E:(1,2,3)(4,5)(6,7)(15,16)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:31OO1O1O1NNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;s3s4;;s7;s7;s7;s1s2s7;s5;s12;s12;s6;s13s15;s14s15;s8;s8;s8;s9;s9;s9;s10;s10;s10;s5;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000186472 EM64L-G09RevD.01 13-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C11H14N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.12869999999987 0 1 AuxInfo=1/0/N:8,9,10,13,14,16,17,12,15,11,7,5,6,2,3,4,1/E:(1,2,3)(4,5)(6,7)(15,16)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:31OO1O1O1NNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;s3s4;;s7;s7;s7;s1s2s7;s5;s12;s12;s6;s13s15;s14s15;s8;s8;s8;s9;s9;s9;s10;s10;s10;s5;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15761.inp" -scrdir="/scratch/" chk=000186472-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 000186472 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000409 0.000109 0.109633 0.030939 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.277144e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1152.6231870861 198 464 198 63 63 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 0 224.12869999999987 AuxInfo=1/0/N:8,9,10,13,14,16,17,12,15,11,7,5,6,2,3,4,1/E:(1,2,3)(4,5)(6,7)(15,16)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:31OO1O1O1NNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;s3s4;;s7;s7;s7;s1s2s7;s5;s12;s12;s6;s13s15;s14s15;s8;s8;s8;s9;s9;s9;s10;s10;s10;s5;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.323125 0.000000 7.355474 8.757204 0.000000 6.972681 8.803836 2.285452 0.000000 1.458899 2.613253 6.376770 6.396823 0.000000 6.472988 8.098943 1.296394 1.296137 5.671861 0.000000 2.443803 2.507855 9.715497 9.160508 3.752504 8.783741 0.000000 3.115876 3.317149 10.376608 9.795328 4.310808 9.435721 1.562954 0.000000 3.744923 2.879189 10.839240 10.388922 4.874295 9.967327 1.549934 2.550182 0.000000 2.772192 3.698791 9.430567 8.547313 4.209740 8.374245 1.552437 2.549564 2.549645 0.000000 1.428597 1.250586 8.565518 8.299377 2.391055 7.751300 1.530553 2.480744 2.494287 2.549861 0.000000 2.409386 3.897591 5.022618 5.022972 1.394947 4.279129 4.828244 5.454698 5.996952 4.918639 3.596166 0.000000 3.714595 4.708633 4.174728 4.804436 2.418599 3.770460 6.081066 6.709049 7.122694 6.281477 4.715824 1.429320 0.000000 2.798378 4.796599 4.807855 4.180323 2.468725 3.774720 5.059440 5.679785 6.351262 4.716741 4.164011 1.425205 2.470992 0.000000 5.039277 6.646960 2.372716 2.373194 4.204345 1.467737 7.386769 8.035785 8.572529 7.088896 6.307691 2.811394 2.431814 2.435653 0.000000 4.855790 6.052991 2.775292 3.653713 3.702920 2.490016 7.250237 7.897522 8.333387 7.242601 5.969840 2.451055 1.399925 2.841477 1.416672 0.000000 4.197987 6.121625 3.652673 2.778133 3.735542 2.489952 6.419694 7.047371 7.685962 5.939503 5.545315 2.446663 2.835390 1.402583 1.414560 2.465897 0.000000 2.855523 3.698851 9.774549 9.124443 3.978947 8.807368 2.216714 1.103975 3.520649 2.804561 2.746387 4.993809 6.275837 5.102031 7.442339 7.387002 6.423551 0.000000 3.572359 3.168328 10.777000 10.400756 4.508486 9.927551 2.215910 1.104513 2.787956 3.520772 2.729325 5.788562 6.906533 6.245098 8.492159 8.182186 7.634980 1.795198 0.000000 4.074987 4.290044 11.278513 10.546166 5.353611 10.281557 2.186118 1.104761 2.789994 2.772387 3.445153 6.431858 7.731650 6.512866 8.917162 8.876490 7.841507 1.791729 1.790352 0.000000 4.109571 2.656681 11.183956 10.930372 5.018400 10.398800 2.203841 2.814162 1.102799 3.518012 2.710590 6.268560 7.269226 6.834505 8.966767 8.563897 8.199315 3.824325 2.599668 3.175277 0.000000 4.584995 3.951045 11.727588 11.128160 5.824112 10.795949 2.179525 2.769205 1.104473 2.799880 3.455302 6.911893 8.104815 7.128105 9.425694 9.282416 8.445131 3.792078 3.098652 2.551677 1.794167 0.000000 3.967360 3.045714 10.625109 10.203531 5.003062 9.780768 2.206043 3.524000 1.104511 2.788906 2.796079 5.993663 7.046927 6.334029 8.429552 8.196549 7.593063 4.387187 3.818962 3.796885 1.785301 1.790002 0.000000 3.831874 4.582691 10.429908 9.419117 5.283213 9.334614 2.177560 2.796761 2.763130 1.104844 3.494452 5.997528 7.373904 5.712720 8.091143 8.311547 6.883750 3.171713 3.802054 2.563021 3.789705 2.556648 3.090830 0.000000 2.507443 4.082494 8.786137 7.776814 3.909593 7.676188 2.212957 2.785230 3.521878 1.102753 2.839649 4.435196 5.854023 4.019503 6.429458 6.714065 5.196280 2.586889 3.814856 3.099063 4.383248 3.802066 3.820906 1.788768 0.000000 3.008764 3.816242 9.108994 8.242323 4.301155 8.074150 2.209646 3.524532 2.818650 1.104641 2.820816 4.845457 6.130068 4.614281 6.838667 7.014196 5.738627 3.817251 4.388924 3.799221 3.823227 3.187516 2.605337 1.787690 1.789839 0.000000 2.056250 2.071298 6.840946 7.119057 1.033108 6.281114 3.890258 4.519964 4.741719 4.621332 2.373902 2.136299 2.699456 3.383740 4.833186 4.083911 4.564020 4.393419 4.512193 5.594850 4.693742 5.776282 4.816113 5.679957 4.542029 4.653053 0.000000 4.071506 4.528640 4.833745 5.775946 2.643928 4.653634 6.290580 6.886440 7.192426 6.730902 4.816202 2.192915 1.095669 3.463351 3.427806 2.166026 3.931040 6.547955 6.914685 7.957010 7.176379 8.229172 7.127632 7.829095 6.427703 6.604466 2.515391 0.000000 2.448881 4.681554 5.780183 4.844414 2.717554 4.659891 4.405757 4.985586 5.769975 3.854619 3.805771 2.181605 3.457675 1.091982 3.431327 3.933376 2.172536 4.388288 5.691968 5.710059 6.370727 6.431204 5.819381 4.779690 3.047500 3.846255 3.691821 4.362100 0.000000 5.839527 6.818367 2.430170 3.976816 4.594535 2.689429 8.214956 8.861908 9.233446 8.277865 6.871984 3.452597 2.179165 3.934131 2.170948 1.093049 3.446345 8.371244 9.074602 9.867442 9.395101 10.216793 9.065599 9.356998 7.784750 8.022156 4.818333 2.516334 5.026098 0.000000 4.863277 6.926488 3.975104 2.431590 4.641761 2.687739 6.896577 7.499144 8.189214 6.194149 6.217278 3.447915 3.928203 2.180372 2.167668 3.445860 1.093248 6.835489 8.195628 8.185156 8.806748 8.850825 8.091407 7.033039 5.372458 5.983113 5.524603 5.023868 2.526174 4.331345 0.000000 C11H14N2O4 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 0 224.12869999999987 AuxInfo=1/0/N:8,9,10,13,14,16,17,12,15,11,7,5,6,2,3,4,1/E:(1,2,3)(4,5)(6,7)(15,16)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:31OO1O1O1NNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;s3s4;;s7;s7;s7;s1s2s7;s5;s12;s12;s6;s13s15;s14s15;s8;s8;s8;s9;s9;s9;s10;s10;s10;s5;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3882046 0.1636420 0.1524972 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= 7226 LenP2D= 23633. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 5.46D-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= 191 191 191 191 191 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -836.323480619336 -836.476066259288 -0.152585639951 -836.616164530604 -0.140098271316 -834.713056868385 1.903107662218 -836.616489878111 -1.903433009725 -836.795033259528 -0.178543381417 -836.811009317273 -0.015976057745 -836.812968535492 -0.001959218219 -836.816284501756 -0.003315966264 -836.816770113294 -0.000485611538 -836.816791910701 -0.000021797407 -836.816854669723 -0.000062759022 -836.816853330192 0.000001339530 -836.816854902582 -0.000001572389 -836.816854933584 -0.000000031003 -836.816855060210 -0.000000126626 -836.816855093707 -0.000000033496 -836.816855094470 -0.000000000763 -836.816855094545 -0.000000000076 -836.816855094550 -0.000000000005 -836.816855094532 0.000000000019 -836.816855095 21 8.329747410351e+02 -4.259803369624e+03 1.437388586409e+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=198024009. 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= 8.86D-15 1.04D-09 XBig12= 1.04D+03 2.84D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.86D-15 1.04D-09 XBig12= 5.39D+02 6.27D+00. 93 vectors produced by pass 2 Test12= 8.86D-15 1.04D-09 XBig12= 1.69D+00 1.36D-01. 93 vectors produced by pass 3 Test12= 8.86D-15 1.04D-09 XBig12= 1.35D-03 6.23D-03. 65 vectors produced by pass 4 Test12= 8.86D-15 1.04D-09 XBig12= 3.11D-07 9.00D-05. 12 vectors produced by pass 5 Test12= 8.86D-15 1.04D-09 XBig12= 3.15D-11 9.02D-07. 2 vectors produced by pass 6 Test12= 8.86D-15 1.04D-09 XBig12= 4.50D-15 6.73D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 451 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 285.884 -11.834 151.209 7.443 2.608 85.410 546.935 -45.783 372.161 30.951 12.954 135.783 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1594.900S 2017-10-13T17:26:09.000+02:00 -18.87277 -18.80145 -18.78511 -18.78509 -14.19721 -14.09778 -10.05984 -9.98998 -9.96601 -9.96243 -9.93912 -9.93828 -9.93819 -9.93307 -9.91409 -9.91028 -9.90613 -1.09291 -1.07011 -0.98559 -0.93719 -0.86006 -0.80528 -0.77304 -0.72637 -0.71062 -0.64588 -0.64472 -0.63869 -0.61552 -0.58183 -0.55357 -0.54106 -0.51492 -0.47847 -0.46052 -0.45513 -0.45283 -0.44496 -0.44428 -0.42214 -0.41618 -0.41083 -0.40694 -0.40424 -0.38676 -0.38137 -0.37284 -0.36405 -0.35757 -0.34550 -0.34234 -0.33393 -0.33130 -0.31741 -0.31594 -0.28308 -0.26906 -0.26037 -0.25128 -0.24436 -0.22474 -0.21024 -0.12496 -0.08246 -0.06491 -0.04512 -0.02645 0.04567 0.06356 0.07266 0.08103 0.08696 0.09605 0.09768 0.10140 0.10774 0.12552 0.13137 0.13766 0.14288 0.14399 0.14801 0.15224 0.15836 0.16234 0.17006 0.18557 0.18972 0.19112 0.19598 0.20863 0.21979 0.22495 0.24107 0.24638 0.26245 0.26680 0.27139 0.27300 0.28639 0.29645 0.30302 0.30625 0.31433 0.32463 0.32872 0.33338 0.33522 0.34492 0.35428 0.36534 0.36873 0.37547 0.38039 0.38522 0.39037 0.39768 0.40697 0.41015 0.43345 0.43777 0.45561 0.46261 0.47316 0.48509 0.49440 0.51422 0.53418 0.54265 0.56089 0.58091 0.59543 0.61230 0.62262 0.62696 0.63402 0.65194 0.66679 0.68664 0.68896 0.70941 0.74243 0.75081 0.77951 0.79609 0.82708 0.84676 0.86915 0.87519 0.89144 0.89832 0.90540 0.92122 0.92516 0.94709 0.96123 1.01625 1.02568 1.03948 1.04559 1.05624 1.07821 1.08950 1.12124 1.12768 1.13381 1.16615 1.17705 1.23057 1.25324 1.28399 1.29085 1.31364 1.35935 1.43806 1.45031 1.54943 1.63407 1.71903 1.75194 22.23479 22.37593 22.51416 22.54421 22.54586 22.59487 22.61087 22.61314 22.64535 22.68335 22.74265 31.35500 31.45534 41.45156 41.46200 41.50758 41.56748 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 O N N C C C C C C C C C C C H H H H H H H H H H H H H H -0.227477 -0.245900 -0.226751 -0.226374 -0.311688 0.019600 0.136504 -0.678864 -0.688661 -0.684296 0.241358 0.429310 -0.377760 -0.316585 0.377327 -0.339105 -0.333043 0.232953 0.230743 0.225480 0.240968 0.215583 0.223112 0.217651 0.231841 0.223732 0.332868 0.240374 0.264246 0.287235 0.285618 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 O N N C C C C C C C C C C C -0.227477 -0.245900 -0.226751 -0.226374 0.021180 0.019600 0.136504 0.010312 -0.008998 -0.011073 0.241358 0.429310 -0.137386 -0.052339 0.377327 -0.051870 -0.047425 0.00000 3.25444090e+00 -5.26313918e-02 1.37866631e-01 2.85883619e+02 -1.18337305e+01 1.51208883e+02 7.44338208e+00 2.60813178e+00 8.54100012e+01 -0.0005 0.0002 0.0007 2.0562 7.2633 12.3395 15.5748 25.9942 44.4090 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.6046 25.9690 44.3887 55.3056 80.4093 96.7112 160.3840 163.2210 183.0641 210.7171 234.3294 251.2719 254.1007 271.4902 299.8674 307.7322 343.6059 368.3321 373.5313 414.9036 425.7424 480.6561 490.5352 515.4888 555.4509 581.1926 624.7608 641.9883 663.5679 700.2989 725.9680 750.0792 785.4100 821.7830 835.2091 846.4503 884.6635 931.5272 941.1142 958.0710 967.7958 978.0399 987.9377 994.2774 1018.1359 1023.5916 1051.2231 1097.6061 1117.3742 1176.9326 1200.0746 1230.1390 1231.8155 1253.1273 1267.7365 1301.1051 1349.0130 1375.7634 1384.1253 1390.7845 1406.9346 1422.3402 1448.9278 1454.4068 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