Gaussian 09 GINC-KIMIK2024 CBGUSER 000100122 EM64L-G09RevD.01 26-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 182.11189999999993 0 1 AuxInfo=1/0/N:13,11,12,8,9,5,14,7,6,10,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,10.3,12.1,14.1/rA:25OO1O1NCCC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4s5;s5;s7;s7;s1s2s6;s8;s9;s11s12;s3s4;s5;s5;s6;s4;s8;s9;s11;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6792.inp" -scrdir="/scratch/" chk=000100122.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000100122 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 11 11 12 12 13 14 10 25 10 14 6 14 18 6 7 15 16 10 17 8 9 11 19 12 20 13 21 13 22 23 24 1.3545 0.9809 1.2267 1.2243 1.4415 1.3787 1.016 1.5343 1.5097 1.0988 1.0985 1.5216 1.0973 1.3859 1.3857 1.3949 1.0862 1.3948 1.0863 1.3949 1.0861 1.3949 1.0861 1.0861 1.1024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 6 6 14 6 6 6 7 7 15 4 4 4 5 5 10 5 5 8 7 7 11 7 7 12 1 1 2 8 8 13 9 9 13 11 11 12 3 3 4 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 25 14 18 18 7 15 16 15 16 16 5 10 17 10 17 17 8 9 9 11 19 19 12 20 20 2 6 6 13 21 21 13 22 22 12 23 23 4 24 24 111.9566 123.4412 118.2242 118.2961 112.9685 110.5274 110.5233 109.6423 108.0673 104.7636 111.124 111.1456 108.3882 109.9709 110.5377 105.5214 119.348 119.351 121.3011 119.3531 121.1903 119.4564 119.3514 121.2476 119.401 122.2083 114.8311 122.9596 119.9908 120.0075 120.0017 119.9999 120.0032 119.9969 120.0038 119.9962 120.0001 127.8179 121.6755 110.5059 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 14 14 14 18 18 18 6 6 18 18 7 7 7 15 15 15 16 16 16 6 6 15 15 16 16 4 4 5 5 17 17 5 5 9 9 5 5 8 8 7 7 19 19 7 7 20 20 8 8 21 21 9 9 22 22 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 10 10 6 6 6 6 6 6 14 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 2 6 5 10 17 5 10 17 3 24 3 24 4 10 17 4 10 17 4 10 17 8 9 8 9 8 9 1 2 1 2 1 2 11 19 11 19 12 20 12 20 13 21 13 21 13 22 13 22 12 23 12 23 11 23 11 23 -0.1096 -179.781 121.2684 -115.9107 -0.384 -61.029 61.7919 177.3186 -0.0017 179.6912 -177.7028 1.9901 -78.1727 158.332 42.2164 45.0941 -78.4011 165.4832 160.6073 37.112 -79.0036 -90.0222 90.002 146.2222 -33.7536 32.5788 -147.397 -4.8705 175.4608 118.6121 -61.0566 -122.1576 58.1738 -179.9781 0.1767 -0.0028 -179.848 179.9862 0.0511 0.0109 -179.9242 -0.0053 -179.9585 179.8426 -0.1105 -0.011 -179.9979 179.9254 -0.0616 0.0052 -179.9794 179.9584 -0.0262 0.003 179.9876 179.99 -0.0255 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 150 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 25 25 25 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= 5671 NPrTT= 29247 LenC2= 5274 LenP2D= 18137. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.01D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00075 0.00102 0.00413 0.00470 0.01309 0.01707 0.02053 0.02086 0.02158 0.02161 0.02171 0.02180 0.02204 0.02247 0.02300 0.02374 0.03917 0.04201 0.05334 0.05619 0.05720 0.06420 0.07287 0.09506 0.12855 0.15180 0.15409 0.15981 0.16000 0.16000 0.16043 0.16181 0.16572 0.18567 0.18867 0.21487 0.21963 0.21994 0.22414 0.22834 0.24359 0.24650 0.26398 0.27191 0.30564 0.31256 0.33133 0.33695 0.33875 0.34030 0.34612 0.35257 0.35270 0.35288 0.35415 0.35800 0.40249 0.42483 0.43438 0.45218 0.46482 0.46618 0.48363 0.49334 0.50052 0.50647 0.51950 0.88924 0.94568 RFO step: Lambda=-3.75953778D-08. 1 2 3 0.00110083 0.00000110 0.00000000 0.00000056 0.00000042 0.00000042 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 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 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 2.65353 1.88070 2.35625 2.38723 2.76721 2.61271 1.93125 2.95712 2.88196 2.09304 2.09468 2.89096 2.08728 2.68092 2.68102 2.66999 2.07042 2.66985 2.07428 2.67165 2.07044 2.67148 2.07101 2.07061 2.10172 1.91071 2.12982 2.06340 2.08493 2.00929 1.89993 1.86015 1.90987 1.91887 1.85952 1.98449 1.96442 1.85959 1.87503 1.90897 1.86768 2.13670 2.07608 2.06932 2.10314 2.10520 2.07454 2.11223 2.08431 2.08664 2.13758 1.95328 2.19057 2.10318 2.08447 2.09551 2.09417 2.09195 2.09707 2.08428 2.09938 2.09951 2.17518 2.14717 1.96083 -0.02268 -3.10377 2.05251 -2.09350 -0.05163 -1.19737 0.93980 2.98167 -0.04128 3.10587 -3.07328 0.07387 -0.97555 3.12193 1.10059 1.17566 -1.01004 -3.03138 -3.10811 0.98937 -1.03197 -0.66164 2.53078 -2.80757 0.38485 1.43901 -1.65176 -0.43056 2.77374 1.76713 -1.31176 -2.46761 0.73669 -3.08359 0.08505 0.00737 -3.10718 3.08207 -0.05546 -0.01067 3.13497 0.00127 -3.13398 3.11629 -0.01897 0.00530 -3.13920 -3.14035 -0.00167 -0.00677 3.14125 3.12844 -0.00672 0.00351 3.13867 -3.13517 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00004 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00004 0.00003 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00013 0.00001 -0.00001 -0.00013 0.00004 -0.00002 0.00001 0.00002 0.00003 0.00001 -0.00002 0.00000 0.00000 0.00003 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00005 -0.00018 0.00003 0.00012 -0.00020 0.00017 0.00010 -0.00004 0.00002 -0.00004 -0.00005 -0.00003 -0.00013 0.00025 0.00000 -0.00005 -0.00017 0.00014 0.00003 -0.00001 -0.00006 0.00007 -0.00002 0.00002 0.00000 0.00004 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00002 -0.00021 -0.00054 -0.00027 -0.00042 -0.00083 -0.00056 -0.00071 -0.00003 -0.00008 0.00027 0.00022 0.00063 0.00052 0.00044 0.00058 0.00046 0.00038 0.00066 0.00055 0.00047 -0.00216 -0.00210 -0.00221 -0.00215 -0.00215 -0.00210 0.00034 0.00010 0.00044 0.00020 0.00055 0.00031 0.00009 0.00023 0.00004 0.00018 -0.00007 -0.00012 -0.00001 -0.00006 -0.00002 0.00001 -0.00016 -0.00012 -0.00004 0.00000 0.00001 0.00005 -0.00003 -0.00005 -0.00007 -0.00009 0.00006 0.00008 0.00002 0.00004 -0.00005 0.00001 0.00002 0.00002 -0.00004 -0.00003 -0.00002 -0.00005 0.00004 0.00000 0.00001 -0.00002 0.00000 0.00004 -0.00004 -0.00002 0.00000 0.00003 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00002 -0.00006 0.00001 0.00007 -0.00010 0.00010 0.00006 -0.00002 -0.00007 0.00004 -0.00013 0.00021 0.00003 -0.00010 -0.00007 -0.00004 -0.00004 0.00000 -0.00003 0.00002 -0.00002 0.00004 -0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00022 -0.00021 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00006 0.00004 0.00004 0.00024 -0.00040 -0.00031 -0.00040 -0.00051 -0.00042 -0.00051 -0.00021 -0.00009 -0.00011 0.00001 0.00086 0.00073 0.00084 0.00088 0.00076 0.00086 0.00076 0.00063 0.00073 0.00060 0.00070 0.00051 0.00060 0.00068 0.00077 0.00122 0.00142 0.00145 0.00166 0.00135 0.00155 0.00014 0.00024 0.00004 0.00014 -0.00009 -0.00016 0.00000 -0.00007 -0.00005 -0.00004 -0.00015 -0.00014 -0.00003 -0.00015 0.00004 -0.00008 0.00002 0.00003 0.00000 0.00002 0.00003 0.00001 0.00014 0.00013 -0.00005 -0.00001 0.00000 0.00002 0.00009 -0.00001 -0.00002 -0.00018 0.00008 -0.00002 0.00002 0.00000 0.00003 0.00004 -0.00005 -0.00002 0.00000 0.00006 -0.00001 0.00003 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00016 0.00011 0.00002 -0.00010 0.00023 0.00008 -0.00010 0.00006 -0.00017 0.00016 0.00000 -0.00023 0.00018 -0.00004 -0.00009 -0.00017 0.00011 0.00005 -0.00003 -0.00003 0.00005 -0.00003 0.00004 -0.00001 0.00002 0.00022 -0.00024 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00005 0.00005 0.00005 0.00003 -0.00094 -0.00058 -0.00083 -0.00134 -0.00098 -0.00122 -0.00024 -0.00017 0.00016 0.00023 0.00149 0.00125 0.00127 0.00146 0.00121 0.00124 0.00142 0.00117 0.00120 -0.00156 -0.00141 -0.00170 -0.00155 -0.00147 -0.00133 0.00156 0.00152 0.00189 0.00186 0.00189 0.00186 0.00023 0.00047 0.00009 0.00032 -0.00016 -0.00028 -0.00001 -0.00013 -0.00007 -0.00003 -0.00031 -0.00026 -0.00007 -0.00015 0.00005 -0.00003 -0.00001 -0.00002 -0.00006 -0.00007 0.00009 0.00010 0.00016 0.00017 2.65348 1.88070 2.35626 2.38724 2.76730 2.61270 1.93122 2.95694 2.88204 2.09302 2.09470 2.89096 2.08732 2.68097 2.68097 2.66996 2.07042 2.66990 2.07427 2.67168 2.07044 2.67147 2.07101 2.07062 2.10172 1.91069 2.12965 2.06351 2.08495 2.00918 1.90016 1.86023 1.90976 1.91894 1.85935 1.98465 1.96442 1.85936 1.87521 1.90893 1.86760 2.13653 2.07619 2.06937 2.10311 2.10518 2.07458 2.11220 2.08435 2.08664 2.13760 1.95350 2.19033 2.10318 2.08449 2.09551 2.09416 2.09195 2.09707 2.08430 2.09936 2.09950 2.17518 2.14711 1.96088 -0.02263 -3.10374 2.05157 -2.09408 -0.05246 -1.19871 0.93882 2.98044 -0.04152 3.10571 -3.07312 0.07410 -0.97406 3.12318 1.10186 1.17712 -1.00882 -3.03014 -3.10669 0.99054 -1.03077 -0.66320 2.52937 -2.80926 0.38330 1.43754 -1.65309 -0.42900 2.77526 1.76902 -1.30990 -2.46571 0.73855 -3.08336 0.08552 0.00745 -3.10686 3.08191 -0.05575 -0.01069 3.13484 0.00120 -3.13401 3.11598 -0.01922 0.00523 -3.13935 -3.14030 -0.00170 -0.00678 3.14123 3.12838 -0.00680 0.00359 3.13877 -3.13500 0.00017 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000012 0.005073 0.001100 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.812410e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 3 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 11 11 12 12 13 14 10 25 10 14 6 14 18 6 7 15 16 10 17 8 9 11 19 12 20 13 21 13 22 23 24 1.4042 0.9952 1.2469 1.2633 1.4643 1.3826 1.022 1.5648 1.5251 1.1076 1.1085 1.5298 1.1045 1.4187 1.4187 1.4129 1.0956 1.4128 1.0977 1.4138 1.0956 1.4137 1.0959 1.0957 1.1122 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 6 6 14 6 6 6 7 7 15 4 4 4 5 5 10 5 5 8 7 7 11 7 7 12 1 1 2 8 8 13 9 9 13 11 11 12 3 3 4 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 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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 25 25 14 14 14 18 18 18 6 6 18 18 7 7 7 15 15 15 16 16 16 6 6 15 15 16 16 4 4 5 5 17 17 5 5 9 9 5 5 8 8 7 7 19 19 7 7 20 20 8 8 21 21 9 9 22 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 10 10 6 6 6 6 6 6 14 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 2 6 5 10 17 5 10 17 3 24 3 24 4 10 17 4 10 17 4 10 17 8 9 8 9 8 9 1 2 1 2 1 2 11 19 11 19 12 20 12 20 13 21 13 21 13 22 13 22 12 23 12 23 11 23 11 -1.2994 -177.8329 117.6003 -119.9488 -2.9584 -68.6043 53.8466 170.837 -2.3651 177.9535 -176.0862 4.2324 -55.895 178.8736 63.0592 67.3604 -57.8709 -173.6854 -178.0817 56.6869 -59.1275 -37.9092 145.0028 -160.8617 22.0503 82.4491 -94.6389 -24.6692 158.9236 101.2488 -75.1583 -141.3834 42.2094 -176.6767 4.873 0.4221 -178.0282 176.5899 -3.1779 -0.6115 179.6207 0.0729 -179.5638 178.5501 -1.0866 0.3039 -179.8629 -179.9287 -0.0954 -0.388 179.9802 179.2465 -0.3853 0.2009 179.8326 -179.6318 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 182.11189999999993 AuxInfo=1/0/N:13,11,12,8,9,5,14,7,6,10,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,10.3,12.1,14.1/rA:25OO1O1NCCC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4s5;s5;s7;s7;s1s2s6;s8;s9;s11s12;s3s4;s5;s5;s6;s4;s8;s9;s11;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.260689 0.000000 4.282894 4.879208 0.000000 2.615287 3.600628 2.338783 0.000000 3.481962 3.010473 4.048392 2.454821 0.000000 2.425117 2.418921 2.933289 1.441491 1.534312 0.000000 4.834141 4.279014 4.058925 3.155824 1.509738 2.537965 0.000000 5.676786 4.626877 4.631606 4.225721 2.500218 3.350783 1.385921 0.000000 5.524870 5.424468 4.179844 3.390476 2.500095 3.350506 1.385732 2.415902 0.000000 1.354516 1.226690 3.971065 2.444545 2.502855 1.521640 3.828677 4.484121 4.759921 0.000000 6.968760 5.991547 5.242255 5.238268 3.782024 4.577331 2.400344 1.394860 2.789785 5.814719 0.000000 6.845455 6.626818 4.847514 4.590892 3.781854 4.576996 2.400122 2.789634 1.394816 6.029866 2.416037 0.000000 7.475276 6.866696 5.338860 5.389633 4.281215 5.080528 2.771477 2.415883 2.415924 6.475816 1.394891 1.394855 0.000000 3.600230 4.606730 1.224337 1.378722 3.559075 2.483792 3.823877 4.723430 3.819464 3.511148 5.483352 4.726782 5.484683 0.000000 3.547526 3.544342 4.604228 2.619673 1.098849 2.178067 2.145250 3.339766 2.645077 2.909097 4.498532 4.009794 4.764271 3.854898 0.000000 3.732888 2.625569 4.891255 3.379985 1.098474 2.177733 2.124761 2.612097 3.327730 2.589681 3.978104 4.480600 4.738283 4.509405 1.740490 0.000000 3.113943 2.682004 2.499890 2.068820 2.177061 1.097338 2.676671 3.087971 3.587397 2.100758 4.210049 4.588808 4.846097 2.549785 3.077914 2.649760 0.000000 2.587573 3.971718 3.206637 1.016027 2.780994 2.120256 3.630586 4.855594 3.685295 2.778461 5.878625 4.955903 5.920226 2.064277 2.524330 3.686736 2.982053 0.000000 5.552985 4.113933 4.989126 4.569118 2.716073 3.421539 2.158672 1.086208 3.403827 4.250144 2.148400 3.875805 3.396561 5.153389 3.676372 2.433875 3.048549 5.242725 0.000000 5.275047 5.589086 4.222138 3.091129 2.716977 3.423628 2.159165 3.404313 1.086290 4.757109 3.876032 2.147835 3.396268 3.579945 2.470703 3.675071 3.906393 3.111562 4.308023 0.000000 7.732670 6.528988 5.965135 6.152543 4.652815 5.380184 3.386267 2.154185 3.875875 6.508573 1.086090 3.400258 2.154150 6.348128 5.440765 4.678217 4.880752 6.850727 2.472190 4.962118 0.000000 7.534475 7.542368 5.339083 5.151708 4.652604 5.379936 3.386007 3.875718 2.154095 6.848128 3.400226 1.086084 2.154063 5.154160 4.712251 5.426322 5.454631 5.399487 4.961886 2.471199 4.297145 0.000000 8.532789 7.914734 6.115910 6.380982 5.367291 6.131180 3.857553 3.400100 3.400136 7.537533 2.154081 2.154090 1.086076 6.350402 5.829202 5.802613 5.836827 6.914266 4.292001 4.291532 2.480938 2.480886 0.000000 4.113346 5.478286 2.032703 2.044777 4.345118 3.398096 4.597952 5.616847 4.320241 4.308745 6.291949 5.167355 6.096181 1.102431 4.410280 5.351890 3.624492 2.251013 6.140577 3.842198 7.206922 5.387488 6.901411 0.000000 0.980896 2.378560 5.150734 3.595587 4.243956 3.289117 5.655135 6.414092 6.425273 1.946906 7.745668 7.754825 8.336229 4.533915 4.290636 4.299166 3.893577 3.522894 6.169609 6.192451 8.455036 8.470173 9.401139 5.017042 0.000000 1.1411841 0.4265022 0.3584103 -9.99641 -9.96828 -9.91500 -9.91222 -9.90285 -9.90262 -9.90170 -9.90144 -9.90101 -1.05394 -0.96853 -0.96316 -0.87157 -0.79260 -0.73696 -0.68996 -0.68237 -0.62814 -0.58889 -0.56351 -0.55144 -0.53750 -0.51041 -0.46802 -0.45485 -0.43587 -0.43116 -0.42424 -0.41076 -0.40528 -0.38152 -0.37425 -0.36771 -0.35536 -0.35288 -0.34437 -0.33864 -0.32558 -0.30377 -0.29898 -0.29208 -0.25973 -0.23170 -0.22895 -0.21730 -0.21066 -0.05922 -0.03677 -0.03287 -0.02175 0.02351 0.05611 0.08769 0.09736 0.10176 0.10905 0.11835 0.13365 0.13883 0.14312 0.14924 0.15112 0.16300 0.17534 0.18361 0.19215 0.20626 0.22045 0.22600 0.24143 0.26184 0.26607 0.27386 0.28651 0.29386 0.29649 0.31196 0.31572 0.31668 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.83006 -18.77534 -18.74117 -14.03459 -10.04853 -9.99641 -9.96828 -9.91500 -9.91222 -9.90285 -9.90262 -9.90170 -9.90144 -9.90101 -1.05394 -0.96853 -0.96316 -0.87157 -0.79260 -0.73696 -0.68996 -0.68237 -0.62814 -0.58889 -0.56351 -0.55144 -0.53750 -0.51041 -0.46802 -0.45485 -0.43587 -0.43116 -0.42424 -0.41076 -0.40528 -0.38152 -0.37425 -0.36771 -0.35536 -0.35288 -0.34437 -0.33864 -0.32558 -0.30377 -0.29898 -0.29208 -0.25973 -0.23170 -0.22895 -0.21730 -0.21066 -0.05922 -0.03677 -0.03287 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1S 2S 24 H 1S 2S 25 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|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 1.13228 0.85946 0.95205 0.85795 1.01638 1.22948 1.23528 0.20592 0.43275 0.47333 1.13249 0.85919 0.97498 0.84140 1.29199 1.05932 1.04540 0.43734 0.23364 0.34274 1.13248 0.85925 0.97438 0.84066 1.02590 1.30543 1.06645 0.36221 0.44105 0.22001 1.15915 0.83119 0.82969 0.66435 1.17113 0.96006 0.99834 0.45402 0.07395 0.16978 1.17421 0.81409 0.72214 0.70769 0.86887 0.92239 0.90853 0.08486 0.22231 0.20910 1.17427 0.81406 0.73733 0.57659 0.88209 0.80256 0.95567 0.05439 -0.01368 0.17827 1.17434 0.81392 0.75871 0.34251 0.88820 0.85709 0.86926 -0.11934 -0.04311 -0.06859 1.17434 0.81401 0.75253 0.53248 0.91373 0.86169 0.86653 0.10430 0.23094 0.16687 1.17434 0.81401 0.75393 0.52085 0.91392 0.85198 0.87467 0.10198 0.16708 0.23133 1.17460 0.81386 0.81369 0.19835 0.87122 0.84540 0.74367 0.11218 0.11394 0.15626 1.17438 0.81411 0.75712 0.50448 0.91001 0.84591 0.86785 0.04291 0.12895 0.18155 1.17438 0.81411 0.75693 0.50448 0.90975 0.85303 0.86163 0.04504 0.19492 0.11738 1.17438 0.81414 0.75587 0.51762 0.92579 0.84420 0.85607 0.15642 0.10826 0.08868 1.17449 0.81427 0.79832 0.32600 0.74572 0.91075 0.88168 0.15743 0.14520 0.09280 0.51658 0.26280 0.51248 0.23132 0.50550 0.17364 0.49637 0.19405 0.51999 0.23058 0.52132 0.24523 0.52059 0.24732 0.52093 0.24846 0.52028 0.24576 0.51897 0.32417 0.47516 0.13519 -0.9588 -0.5032 4.1404 4.2796 -66.9759 -89.3265 -81.1435 -0.3473 -9.0367 8.7937 12.1727 -10.1779 -1.9948 -0.3473 -9.0367 8.7937 -44.1311 4.7020 5.4637 13.1541 6.7061 4.6988 1.1220 -7.0098 24.6541 11.5912 -2212.9584 -944.0564 -360.3329 101.7003 -88.6368 -45.8642 36.1591 -5.2436 15.2779 -642.5639 -511.8210 -226.4396 1.8922 -38.9274 -2.0611 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.11189999999993 AuxInfo=1/0/N:13,11,12,8,9,5,14,7,6,10,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,10.3,12.1,14.1/rA:25OO1O1NCCC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4s5;s5;s7;s7;s1s2s6;s8;s9;s11s12;s3s4;s5;s5;s6;s4;s8;s9;s11;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.325205 0.000000 4.584720 4.796479 0.000000 2.676774 3.653602 2.343584 0.000000 3.323968 3.145901 3.986457 2.536797 0.000000 2.432210 2.472048 2.884527 1.464344 1.564840 0.000000 4.667067 4.571844 3.979354 3.077953 1.525067 2.607879 0.000000 5.433148 5.139999 3.356787 3.392377 2.580432 3.076907 1.418683 0.000000 5.542703 5.669015 5.209021 4.115351 2.536394 3.834411 1.418736 2.439300 0.000000 1.404189 1.246876 4.005904 2.490600 2.494666 1.529831 3.898600 4.529456 4.980691 0.000000 6.776072 6.546867 4.243671 4.574178 3.871879 4.461015 2.458385 1.412895 2.814304 5.932176 0.000000 6.867439 6.972148 5.825477 5.138441 3.846574 5.017683 2.464728 2.825420 1.412823 6.286519 2.441474 0.000000 7.406566 7.352242 5.422793 5.334689 4.373887 5.276063 2.850572 2.454155 2.447671 6.692770 1.413775 1.413689 0.000000 3.825152 4.607401 1.263265 1.382589 3.601821 2.490655 3.736365 3.523905 4.818181 3.574365 4.484953 5.565407 5.428791 0.000000 3.105167 3.436138 4.746642 2.849924 1.107591 2.189956 2.162462 3.454404 2.624105 2.696562 4.611052 4.030293 4.847726 4.107431 0.000000 3.725673 2.835998 4.626985 3.445800 1.108458 2.160382 2.169727 3.047586 3.089290 2.651136 4.307431 4.339580 4.836510 4.449789 1.776109 0.000000 3.257793 2.683217 2.383841 2.070169 2.194451 1.104544 2.887692 2.866863 4.274618 2.132854 4.233188 5.292966 5.280849 2.515392 3.097775 2.475862 0.000000 2.457908 4.024278 3.239412 1.021972 2.926081 2.145742 3.534101 4.103719 4.299811 2.780122 5.204692 5.365685 5.758898 2.084642 2.843706 3.900334 2.988657 0.000000 5.209610 4.729925 2.585481 3.167225 2.817131 2.787502 2.190064 1.095618 3.440828 4.198333 2.165894 3.920569 3.437091 3.071708 3.836091 3.176558 2.218995 4.062675 0.000000 5.397638 5.684295 5.917237 4.438344 2.723308 4.123636 2.178918 3.434986 1.097662 5.010024 3.911955 2.175056 3.439376 5.360854 2.365589 3.218701 4.769071 4.409878 4.352442 0.000000 7.482184 7.157296 4.315843 5.162206 4.749873 5.111038 3.445792 2.172097 3.909868 6.588916 1.095631 3.436647 2.179712 4.802962 5.576039 5.129959 4.688861 5.882132 2.480198 5.007515 0.000000 7.629474 7.838527 6.856115 6.035400 4.712341 5.959709 3.453514 3.921323 2.176905 7.149583 3.437561 1.095930 2.180837 6.513921 4.706703 5.175878 6.321110 6.136458 5.016459 2.499913 4.346948 0.000000 8.478971 8.433132 6.239370 6.330380 5.469445 6.343573 3.946291 3.447056 3.442452 7.777406 2.182160 2.182161 1.095721 6.304396 5.921597 5.907466 6.301984 6.740391 4.338650 4.345847 2.515244 2.516894 0.000000 4.339791 5.507278 2.089063 2.077937 4.451138 3.437855 4.487367 4.318973 5.368788 4.395924 5.086646 6.009527 5.889906 1.112185 4.776019 5.392331 3.608728 2.313301 4.003864 5.854977 5.372731 6.866013 6.678088 0.000000 0.995226 2.408258 5.445849 3.658903 4.100568 3.298235 5.525497 6.325324 6.366638 1.973340 7.689875 7.726598 8.313368 4.750266 3.818562 4.315836 4.024349 3.421232 6.074074 6.134129 8.397512 8.457390 9.394934 5.242241 0.000000 1.1421730 0.4117279 0.3471486 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= 160 160 160 160 160 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 5671 NPrTT= 29247 LenC2= 5259 LenP2D= 18058. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.04D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 159 159 159 159 159 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -666.931622632336 -666.769123663329 0.162498969007 -667.125302880210 -0.356179216881 -667.145596794241 -0.020293914031 -667.243742681173 -0.098145886932 -667.251301248608 -0.007558567435 -667.251684223285 -0.000382974677 -667.251815466860 -0.000131243575 -667.251825173741 -0.000009706882 -667.251820358005 0.000004815737 -667.251820643548 -0.000000285544 -667.251820697730 -0.000000054182 -667.251820875582 -0.000000177852 -667.251820911696 -0.000000036114 -667.251820913914 -0.000000002218 -667.251820913981 -0.000000000068 -667.251820914032 -0.000000000051 -667.251820914028 0.000000000004 -667.251820914 18 6.649959760628e+02 -3.278421258644e+03 1.086668249138e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 939524096 MDV= 852258615 LenX= 852258615 LenY= 852231930 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.77217423e-01 -1.97968111e-01 1.62894000e+00 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 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.011081911 0.025590066 0.018096609 -0.003724042 -0.036265174 -0.016758696 0.013912997 -0.002663340 -0.049198536 0.006787414 0.009849556 -0.002717742 0.008570416 -0.015640380 0.002870201 -0.011538282 0.000274036 0.003893145 -0.030997572 -0.005900022 0.010407155 0.006992878 -0.007216944 -0.013007271 0.008172742 0.011620491 0.008423987 0.015760298 0.005432759 -0.002930134 0.005346157 -0.005857780 -0.009934639 0.006268210 0.009499746 0.006553504 0.012454687 0.003563716 -0.002744922 -0.013213246 0.004801308 0.043144292 -0.003944808 0.004112841 0.005028493 -0.004700522 -0.003442004 -0.004750110 0.004116785 0.001858365 -0.004232242 -0.002788701 0.000556167 0.003531931 -0.004740675 -0.004857213 -0.002237953 -0.004446348 0.001616783 0.004767528 0.003387164 -0.003031380 -0.004929572 0.003494522 0.004796713 0.003348564 0.006311293 0.001634377 -0.001477457 -0.001720988 0.007015275 0.006937112 -0.008678468 -0.007347960 -0.002083244 0.049198536 0.012166963 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -667.265153751695 -667.265181562620 -0.000027810925 -667.265181629317 -0.000000066698 -667.265181646202 -0.000000016885 -667.265181743060 -0.000000096858 -667.265181749219 -0.000000006159 -667.265181749402 -0.000000000183 -667.265181749416 -0.000000000014 -667.265181749436 -0.000000000020 -667.265181749 9 6.641022537271e+02 -3.259095907817e+03 1.077557095556e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 939524096 MDV= 852258615 LenX= 852258615 LenY= 852231930 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= 13203 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.832860 -18.787103 -18.744892 -14.041813 -10.057085 -10.004092 -9.974980 -9.924961 -9.921089 -9.908258 -9.907537 -9.906358 -9.905479 -9.902325 -1.037589 -0.958359 -0.954100 -0.863885 -0.780600 -0.734667 -0.685751 -0.674411 -0.621492 -0.585214 -0.562880 -0.544849 -0.532767 -0.505520 -0.461502 -0.454036 -0.433004 -0.429550 -0.425838 -0.404851 -0.392016 -0.385866 -0.371830 -0.370268 -0.361613 -0.351179 -0.349229 -0.336622 -0.317630 -0.303795 -0.299174 -0.293707 -0.262506 -0.227525 -0.226623 -0.220258 -0.213671 -0.072376 -0.039518 -0.037692 -0.035466 0.015159 0.062442 0.084439 0.090574 0.097350 0.103279 0.106526 0.119477 0.132374 0.137981 0.143677 0.154535 0.161769 0.171558 0.181453 0.189188 0.199094 0.216704 0.230500 0.231910 0.240679 0.252114 0.269074 0.283448 0.292116 0.295643 0.302690 0.313895 0.317946 0.330622 0.339591 0.353156 0.358236 0.365426 0.373412 0.386192 0.393827 0.400890 0.408228 0.414558 0.419796 0.428093 0.438267 0.456191 0.470226 0.474487 0.490421 0.496086 0.503383 0.535257 0.541639 0.570181 0.593407 0.596572 0.614920 0.625453 0.650136 0.654180 0.682109 0.702328 0.717121 0.721793 0.748850 0.774190 0.788246 0.795698 0.805270 0.824715 0.842202 0.895900 0.906673 0.909435 0.927609 0.935699 0.955187 0.990954 1.008407 1.043953 1.057726 1.084074 1.100030 1.110500 1.156968 1.183655 1.201024 1.289896 1.321726 1.383651 1.423706 1.493589 1.602942 1.657565 1.687199 22.294826 22.396552 22.428359 22.534026 22.554874 22.587435 22.630424 22.669897 22.685214 22.778571 31.447583 41.433334 41.512288 41.522555 29.116308 29.116830 29.118236 22.045545 15.956355 15.958294 15.957655 15.956287 15.955907 15.955827 15.955049 15.956115 15.955790 15.954336 2.508847 2.846323 2.494214 2.096809 1.492096 1.582173 1.645298 1.606402 1.633400 1.767447 1.620488 1.482209 1.438839 1.468862 1.042161 1.552434 1.893142 1.546452 1.682690 1.377840 1.464580 1.437094 1.298400 1.709802 1.776545 2.050104 1.731884 1.459909 1.005811 1.556350 1.702542 1.988586 2.329198 2.017629 1.150391 1.358936 2.276710 2.309772 1.409581 1.481893 2.035826 1.568063 1.281880 1.432094 1.549170 1.460395 1.472770 1.580683 1.992729 1.163570 1.197002 1.404013 1.445440 1.280366 1.515690 1.934300 1.294298 1.497919 1.202627 1.058450 1.829694 1.404752 1.379451 1.356787 1.421718 1.661147 1.392549 2.138305 1.820879 1.353455 1.918503 1.469567 1.712625 1.814092 1.688115 2.033616 1.486427 1.765099 2.003798 1.567648 1.945033 1.791868 2.131594 2.008745 2.608763 2.028246 2.309543 2.405701 2.249463 2.571942 2.579709 2.093646 2.231788 2.499876 2.404149 2.302145 3.112815 2.305581 2.068113 2.240800 2.462267 2.598270 2.602601 2.546694 2.579717 2.569803 2.757642 2.827491 2.930368 2.842825 2.635135 2.928214 2.889530 2.692536 2.823273 2.917892 3.018667 2.931075 2.982297 2.947926 2.826627 2.706335 2.775406 2.687760 2.569803 2.921230 2.745331 2.846096 3.211346 3.166775 2.965298 4.859333 4.883085 5.150378 57.409271 57.397051 57.405451 57.411780 57.406201 57.398971 57.396506 57.384047 57.395362 57.381459 80.075623 105.853436 105.845766 105.845206 6.641022537271D+02 PT3423.900S 2017-07-26T05:13:02.000+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 O O O N C C C C C C C C C C H H H H H H H H H H H -0.394868 -0.218506 -0.227830 -0.311653 -0.634190 -0.161553 0.527004 -0.417422 -0.404092 0.156833 -0.227267 -0.231654 -0.241439 -0.046663 0.220615 0.256198 0.320864 0.309584 0.249428 0.233450 0.232089 0.230609 0.233962 0.156855 0.389647 0.00000 -10.00409 -9.97498 -9.92496 -9.92109 -9.90826 -9.90754 -9.90636 -9.90548 -9.90233 -1.03759 -0.95836 -0.95410 -0.86389 -0.78060 -0.73467 -0.68575 -0.67441 -0.62149 -0.58521 -0.56288 -0.54485 -0.53277 -0.50552 -0.46150 -0.45404 -0.43300 -0.42955 -0.42584 -0.40485 -0.39202 -0.38587 -0.37183 -0.37027 -0.36161 -0.35118 -0.34923 -0.33662 -0.31763 -0.30379 -0.29917 -0.29371 -0.26251 -0.22753 -0.22662 -0.22026 -0.21367 -0.07238 -0.03952 -0.03769 -0.03547 0.01516 0.06244 0.08444 0.09057 0.09735 0.10328 0.10653 0.11948 0.13237 0.13798 0.14368 0.15453 0.16177 0.17156 0.18145 0.18919 0.19909 0.21670 0.23050 0.23191 0.24068 0.25211 0.26907 0.28345 0.29212 0.29564 0.30269 0.31389 0.31795 0.33062 0.33959 0.35316 0.35824 0.36543 0.37341 0.38619 0.39383 0.40089 0.40823 0.41456 0.41980 0.42809 0.43827 0.45619 0.47023 0.47449 0.49042 0.49609 0.50338 0.53526 0.54164 0.57018 0.59341 0.59657 0.61492 0.62545 0.65014 0.65418 0.68211 0.70233 0.71712 0.72179 0.74885 0.77419 0.78825 0.79570 0.80527 0.82472 0.84220 0.89590 0.90667 0.90943 0.92761 0.93570 0.95519 0.99095 1.00841 1.04395 1.05773 1.08407 1.10003 1.11050 1.15697 1.18365 1.20102 1.28990 1.32173 1.38365 1.42371 1.49359 1.60294 1.65757 1.68720 22.29483 22.39655 22.42836 22.53403 22.55487 22.58744 22.63042 22.66990 22.68521 22.77857 31.44758 41.43333 41.51229 41.52255 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.83286 -18.78710 -18.74489 -14.04181 -10.05709 -10.00409 -9.97498 -9.92496 -9.92109 -9.90826 -9.90754 -9.90636 -9.90548 -9.90233 -1.03759 -0.95836 -0.95410 -0.86389 -0.78060 -0.73467 -0.68575 -0.67441 -0.62149 -0.58521 -0.56288 -0.54485 -0.53277 -0.50552 -0.46150 -0.45404 -0.43300 -0.42955 -0.42584 -0.40485 -0.39202 -0.38587 -0.37183 -0.37027 -0.36161 -0.35118 -0.34923 -0.33662 -0.31763 -0.30379 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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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|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 1.13236 0.85939 0.95360 0.88387 1.06776 1.19761 1.18059 0.29515 0.43056 0.42899 1.13255 0.85912 0.97960 0.85271 1.21647 1.05469 1.10049 0.39574 0.23598 0.38543 1.13254 0.85921 0.97340 0.86792 1.02718 1.26982 1.07521 0.38213 0.41792 0.27219 1.15918 0.83118 0.82937 0.68492 1.16429 0.94848 0.99980 0.45807 0.10606 0.13702 1.17427 0.81411 0.72320 0.69347 0.85087 0.92260 0.89907 0.07573 0.21948 0.18383 1.17429 0.81411 0.73125 0.60418 0.86788 0.77715 0.97428 0.05107 -0.00736 0.17381 1.17441 0.81401 0.75625 0.39250 0.88006 0.77644 0.92189 -0.12022 0.17549 -0.28744 1.17437 0.81401 0.75186 0.56711 0.92263 0.76581 0.92874 0.09375 0.23009 0.13520 1.17439 0.81406 0.75159 0.55456 0.91035 0.77545 0.92637 0.08813 0.24555 0.18979 1.17470 0.81379 0.81189 0.24932 0.85652 0.82493 0.73397 0.13216 0.08965 0.15176 1.17442 0.81412 0.75559 0.53175 0.90720 0.75909 0.93694 0.01300 0.23595 0.12078 1.17442 0.81415 0.75567 0.51961 0.91222 0.76326 0.92778 0.06172 0.23281 0.06380 1.17442 0.81417 0.75536 0.53318 0.92669 0.76639 0.90961 0.14816 0.24044 -0.02381 1.17457 0.81431 0.79968 0.34944 0.73009 0.94270 0.82994 0.16208 0.15008 0.07511 0.51294 0.27073 0.50716 0.23451 0.50296 0.20336 0.49031 0.18950 0.51363 0.22424 0.51680 0.25568 0.51580 0.25170 0.51621 0.25771 0.51582 0.25455 0.51143 0.30753 0.47011 0.13866 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 O O O N C C C C C C C C C C H H H H H H H H H H H -0.429891 -0.212790 -0.277524 -0.318363 -0.556629 -0.160654 0.516596 -0.383577 -0.430234 0.161315 -0.248856 -0.225439 -0.244608 -0.028005 0.216337 0.258325 0.293685 0.320197 0.262124 0.227520 0.232506 0.226080 0.229624 0.181040 0.391222 0.00000 -2.54853949e-01 5.89539185e-01 1.70559441e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6478 1.4985 4.3352 4.6324 -70.4895 -86.0343 -84.3083 -4.3353 -7.9729 2.3752 9.7879 -5.7569 -4.0309 -4.3353 -7.9729 2.3752 -17.0229 43.5147 31.1431 3.5864 29.2673 25.9808 9.8969 -13.1761 2.5020 1.5249 -2403.3026 -571.2415 -735.5811 -51.8752 -171.2355 -158.2726 130.8875 -78.2871 171.2865 -671.7058 -517.5732 -232.2659 19.6850 -24.7463 -3.4266 0 -667.2651817 7.639E-9 2.153E-5 7.2770476,-4.2801407,-2.9969069,-3.2231951,-5.9276911,1.7659108 C01 [X(C10H11N1O3)] -0.2548539 0.5895392 1.7055944 @ -0.000001398 -0.000021025 -0.000008805 0.000018163 -0.000007163 -0.000002933 0.000017554 -0.000003875 -0.000010726 -0.000015752 0.000010650 -0.000007799 -0.000058416 0.000001587 -0.000052530 0.000059347 -0.000045833 0.000033647 0.000038193 0.000043617 0.000064439 0.000013033 -0.000004431 -0.000028728 -0.000038790 -0.000022657 -0.000010424 -0.000036849 0.000061533 0.000005543 -0.000021182 -0.000005663 -0.000010766 0.000026973 -0.000000714 -0.000010537 -0.000001289 0.000002336 0.000023143 -0.000006863 -0.000004409 0.000027461 0.000009668 -0.000019931 -0.000000567 -0.000004198 -0.000009640 0.000008702 -0.000011767 0.000009299 -0.000001106 0.000007937 0.000003372 -0.000012326 -0.000004872 0.000011070 -0.000003895 0.000001410 0.000003750 -0.000002566 0.000004330 -0.000000950 0.000002609 -0.000001075 0.000005084 0.000001399 0.000001985 -0.000004012 0.000001207 0.000002659 -0.000000136 -0.000004668 0.000001199 -0.000001860 0.000000227 182.11189999999993 AuxInfo=1/0/N:13,11,12,8,9,5,14,7,6,10,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,10.3,12.1,14.1/rA:25OO1O1NCCC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4s5;s5;s7;s7;s1s2s6;s8;s9;s11s12;s3s4;s5;s5;s6;s4;s8;s9;s11;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000100122 EM64L-G09RevD.01 26-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H11NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 182.11189999999993 0 1 AuxInfo=1/0/N:13,11,12,8,9,5,14,7,6,10,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,10.3,12.1,14.1/rA:25OO1O1NCCC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4s5;s5;s7;s7;s1s2s6;s8;s9;s11s12;s3s4;s5;s5;s6;s4;s8;s9;s11;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7862.inp" -scrdir="/scratch/" chk=000100122-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000100122 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000145 0.000039 0.034882 0.012141 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.652350e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 850.1713689950 162 380 162 51 51 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 25 25 25 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 0 182.11189999999993 AuxInfo=1/0/N:13,11,12,8,9,5,14,7,6,10,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,10.3,12.1,14.1/rA:25OO1O1NCCC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4s5;s5;s7;s7;s1s2s6;s8;s9;s11s12;s3s4;s5;s5;s6;s4;s8;s9;s11;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.325204 0.000000 4.584720 4.796479 0.000000 2.676774 3.653602 2.343584 0.000000 3.323968 3.145901 3.986457 2.536798 0.000000 2.432210 2.472048 2.884526 1.464345 1.564841 0.000000 4.667068 4.571844 3.979355 3.077954 1.525067 2.607880 0.000000 5.433148 5.139999 3.356787 3.392378 2.580432 3.076908 1.418684 0.000000 5.542704 5.669015 5.209020 4.115351 2.536394 3.834412 1.418736 2.439301 0.000000 1.404189 1.246876 4.005904 2.490600 2.494666 1.529830 3.898600 4.529456 4.980691 0.000000 6.776072 6.546867 4.243671 4.574178 3.871879 4.461016 2.458385 1.412895 2.814304 5.932176 0.000000 6.867439 6.972148 5.825477 5.138442 3.846574 5.017683 2.464728 2.825420 1.412823 6.286519 2.441474 0.000000 7.406566 7.352242 5.422792 5.334689 4.373887 5.276063 2.850572 2.454155 2.447671 6.692770 1.413775 1.413689 0.000000 3.825152 4.607401 1.263265 1.382589 3.601821 2.490654 3.736365 3.523905 4.818180 3.574365 4.484953 5.565406 5.428790 0.000000 3.105167 3.436138 4.746642 2.849925 1.107591 2.189957 2.162462 3.454405 2.624106 2.696561 4.611052 4.030293 4.847726 4.107431 0.000000 3.725673 2.835997 4.626985 3.445800 1.108458 2.160383 2.169728 3.047586 3.089290 2.651135 4.307432 4.339580 4.836510 4.449789 1.776109 0.000000 3.257792 2.683217 2.383842 2.070169 2.194451 1.104543 2.887692 2.866863 4.274618 2.132854 4.233188 5.292966 5.280848 2.515392 3.097775 2.475862 0.000000 2.457908 4.024278 3.239412 1.021973 2.926080 2.145742 3.534101 4.103720 4.299811 2.780122 5.204692 5.365685 5.758897 2.084643 2.843705 3.900333 2.988657 0.000000 5.209610 4.729925 2.585481 3.167225 2.817132 2.787502 2.190065 1.095618 3.440829 4.198334 2.165894 3.920570 3.437091 3.071708 3.836092 3.176559 2.218995 4.062675 0.000000 5.397638 5.684295 5.917236 4.438345 2.723308 4.123636 2.178918 3.434986 1.097662 5.010024 3.911955 2.175056 3.439376 5.360853 2.365589 3.218701 4.769071 4.409877 4.352442 0.000000 7.482184 7.157296 4.315844 5.162207 4.749873 5.111039 3.445792 2.172097 3.909868 6.588917 1.095630 3.436647 2.179712 4.802962 5.576039 5.129959 4.688861 5.882133 2.480199 5.007515 0.000000 7.629474 7.838528 6.856115 6.035401 4.712341 5.959710 3.453514 3.921323 2.176905 7.149583 3.437561 1.095930 2.180836 6.513921 4.706704 5.175878 6.321111 6.136458 5.016459 2.499913 4.346948 0.000000 8.478972 8.433132 6.239370 6.330381 5.469445 6.343573 3.946291 3.447056 3.442452 7.777406 2.182160 2.182162 1.095722 6.304396 5.921598 5.907466 6.301985 6.740391 4.338651 4.345847 2.515243 2.516894 0.000000 4.339791 5.507278 2.089063 2.077937 4.451138 3.437855 4.487368 4.318973 5.368788 4.395925 5.086646 6.009527 5.889905 1.112185 4.776019 5.392331 3.608728 2.313302 4.003864 5.854977 5.372731 6.866013 6.678088 0.000000 0.995226 2.408258 5.445849 3.658903 4.100568 3.298235 5.525497 6.325324 6.366638 1.973340 7.689875 7.726598 8.313368 4.750266 3.818561 4.315836 4.024349 3.421231 6.074075 6.134129 8.397512 8.457391 9.394935 5.242241 0.000000 C10H11NO3 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 0 182.11189999999993 AuxInfo=1/0/N:13,11,12,8,9,5,14,7,6,10,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,10.3,12.1,14.1/rA:25OO1O1NCCC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4s5;s5;s7;s7;s1s2s6;s8;s9;s11s12;s3s4;s5;s5;s6;s4;s8;s9;s11;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.1421730 0.4117279 0.3471486 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= 5671 NPrTT= 29247 LenC2= 5259 LenP2D= 18058. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.04D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 159 159 159 159 160 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -666.958886251020 -666.744175184848 0.214711066173 -667.135198734123 -0.391023549275 -667.173842284052 -0.038643549929 -667.255817592470 -0.081975308419 -667.264669275819 -0.008851683349 -667.265083041242 -0.000413765423 -667.265232583417 -0.000149542175 -667.265240137137 -0.000007553720 -667.265181231140 0.000058905997 -667.265180987589 0.000000243551 -667.265181500550 -0.000000512961 -667.265181535608 -0.000000035058 -667.265181587318 -0.000000051710 -667.265181590113 -0.000000002795 -667.265181590163 -0.000000000050 -667.265181590181 -0.000000000018 -667.265181590187 -0.000000000006 -667.265181590 18 6.641022157741e+02 -3.259095599687e+03 1.077556833327e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431042. IVT= 99544 IEndB= 99544 NGot= 939524096 MDV= 852258347 LenX= 852258347 LenY= 852231662 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= 13203 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89338980. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 7.26D-15 1.28D-09 XBig12= 2.17D+02 6.97D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.26D-15 1.28D-09 XBig12= 9.02D+01 2.81D+00. 75 vectors produced by pass 2 Test12= 7.26D-15 1.28D-09 XBig12= 2.63D-01 8.17D-02. 75 vectors produced by pass 3 Test12= 7.26D-15 1.28D-09 XBig12= 1.72D-04 1.17D-03. 54 vectors produced by pass 4 Test12= 7.26D-15 1.28D-09 XBig12= 2.16D-08 1.59D-05. 5 vectors produced by pass 5 Test12= 7.26D-15 1.28D-09 XBig12= 2.37D-12 1.16D-07. 3 vectors produced by pass 6 Test12= 7.26D-15 1.28D-09 XBig12= 6.51D-16 2.55D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 362 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 146.751 -11.893 113.619 3.959 14.385 93.100 235.790 -30.779 219.278 11.691 53.330 197.070 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1113.200S 2017-07-26T05:18:07.000+02:00 -18.83286 -18.78711 -18.74488 -14.04181 -10.05709 -10.00409 -9.97498 -9.92497 -9.92110 -9.90826 -9.90754 -9.90637 -9.90548 -9.90233 -1.03759 -0.95836 -0.95410 -0.86389 -0.78060 -0.73467 -0.68576 -0.67441 -0.62150 -0.58522 -0.56288 -0.54485 -0.53277 -0.50552 -0.46150 -0.45404 -0.43301 -0.42955 -0.42584 -0.40485 -0.39202 -0.38587 -0.37183 -0.37027 -0.36161 -0.35118 -0.34923 -0.33663 -0.31764 -0.30380 -0.29918 -0.29371 -0.26251 -0.22753 -0.22662 -0.22026 -0.21367 -0.07238 -0.03952 -0.03769 -0.03547 0.01515 0.06244 0.08444 0.09057 0.09736 0.10328 0.10652 0.11948 0.13237 0.13798 0.14368 0.15453 0.16177 0.17157 0.18145 0.18918 0.19908 0.21672 0.23048 0.23194 0.24068 0.25207 0.26908 0.28345 0.29211 0.29559 0.30267 0.31389 0.31799 0.33061 0.33958 0.35315 0.35823 0.36542 0.37339 0.38621 0.39383 0.40091 0.40821 0.41454 0.41979 0.42810 0.43828 0.45618 0.47021 0.47449 0.49041 0.49609 0.50338 0.53523 0.54161 0.57017 0.59340 0.59658 0.61490 0.62543 0.65015 0.65425 0.68209 0.70233 0.71710 0.72179 0.74884 0.77417 0.78827 0.79571 0.80527 0.82472 0.84221 0.89586 0.90667 0.90943 0.92760 0.93570 0.95520 0.99092 1.00838 1.04397 1.05771 1.08408 1.10002 1.11050 1.15695 1.18366 1.20102 1.28989 1.32173 1.38363 1.42369 1.49359 1.60296 1.65757 1.68720 22.29482 22.39655 22.42835 22.53402 22.55487 22.58743 22.63042 22.66989 22.68521 22.77856 31.44758 41.43333 41.51229 41.52256 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 O O O N C C C C C C C C C C H H H H H H H H H H H -0.429901 -0.212804 -0.277548 -0.318416 -0.556651 -0.160458 0.516594 -0.383356 -0.430290 0.161322 -0.249045 -0.225367 -0.244576 -0.028051 0.216336 0.258302 0.293613 0.320214 0.262011 0.227577 0.232566 0.226056 0.229595 0.181059 0.391219 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 O O O N C C C C C C C C C C -0.038682 -0.212804 -0.277548 0.001797 -0.082013 0.133155 0.516594 -0.121345 -0.202713 0.161322 -0.016479 0.000688 -0.014981 0.153008 0.00000 1.78619345e-01 -9.65688003e-01 -1.53535520e+00 1.46750717e+02 -1.18934808e+01 1.13618527e+02 3.95867554e+00 1.43846164e+01 9.30996187e+01 -10.1837 -4.4767 -0.0008 -0.0005 -0.0003 6.8662 22.8192 31.3578 49.7002 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 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 22.7543 31.3509 49.6299 71.1504 92.1394 159.4761 179.3074 197.0324 241.1250 288.1832 341.6860 403.4882 437.6949 465.5108 485.6510 543.1675 576.0593 602.8456 614.7006 618.5128 695.2200 701.4906 723.1381 744.8331 804.0416 852.1451 860.9527 882.2860 921.6315 964.1161 975.4711 990.3790 996.4435 1017.4744 1031.6881 1066.9943 1078.5773 1093.6103 1172.4061 1175.9420 1196.8303 1210.9713 1225.6800 1266.6118 1300.3864 1310.7393 1315.7659 1350.5442 1362.3481 1382.7126 1439.1453 1460.4757 1479.7121 1488.7084 1593.3631 1615.0188 1631.1893 1669.1419 2957.8647 2976.9761 3028.0537 3051.6424 3112.4158 3127.0693 3137.2390 3148.1474 3164.3734 3522.7566 3552.3276 5.1012 6.9077 4.4801 7.6368 5.0400 6.2306 4.3846 3.9432 3.9057 2.9655 3.6900 2.8013 4.1362 2.9924 4.9819 4.7299 1.4622 1.3873 3.3459 3.4073 4.1415 2.2872 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