Gaussian 09 GINC-KIMIK2020 CBGUSER 000228816 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 168.10849999999994 0 1 AuxInfo=1/0/N:12,9,13,8,5,7,10,6,11,4,3,1,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,13.1/rA:25OO1NNCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3s5;s5;s7;s7;s4s8;s1s2s6;s9;s10s12;s5;s5;s6;s8;s9;s3;s3;s12;s13;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31558.inp" -scrdir="/scratch/" chk=000228816.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000228816 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 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 0 0 0 0 0 0 0 0 0 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 (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 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 12 12 13 11 25 11 6 19 20 10 23 24 6 7 14 15 11 16 8 9 10 17 12 18 13 13 21 22 1.3691 0.9953 1.2079 1.4809 1.0149 1.0174 1.4111 1.0082 1.009 1.5442 1.5064 1.1088 1.1122 1.531 1.1277 1.3981 1.4021 1.4105 1.0884 1.3992 1.085 1.4137 1.3924 1.0907 1.0852 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 6 6 19 10 10 23 6 6 6 7 7 14 3 3 3 5 5 11 5 5 8 7 7 10 7 7 12 4 4 8 1 1 2 9 9 13 10 10 12 1 3 3 3 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 25 19 20 20 23 24 24 7 14 15 14 15 15 5 11 16 11 16 16 8 9 9 10 17 17 12 18 18 8 13 13 2 6 6 13 21 21 12 22 22 113.0061 111.153 111.7453 108.1846 117.176 117.1082 112.9119 111.374 109.4828 110.1104 110.3266 110.1258 105.2444 114.6807 105.7216 108.5548 109.0562 109.8378 108.7907 119.4133 120.0597 120.5268 119.4522 120.1921 120.3479 119.557 120.5544 119.8884 119.7936 119.8937 120.2124 120.7885 109.5002 129.7044 121.0575 119.4633 119.4792 119.1881 120.4822 120.3209 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 19 20 20 20 23 23 24 24 7 7 7 14 14 14 15 15 15 6 6 14 14 15 15 3 3 5 5 16 16 5 5 9 9 5 5 8 8 7 7 17 17 7 7 18 18 4 4 8 8 9 9 21 21 1 1 3 3 3 3 3 3 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 10 10 10 10 12 12 12 12 11 11 6 6 6 6 6 6 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 2 6 5 11 16 5 11 16 8 13 8 13 3 11 16 3 11 16 3 11 16 8 9 8 9 8 9 1 2 1 2 1 2 10 17 10 17 12 18 12 18 4 13 4 13 13 21 13 21 12 22 12 22 10 22 10 22 0.5195 179.6567 69.6748 -170.1501 -53.569 -51.2956 68.8794 -174.5394 -160.3072 23.3276 -21.3302 162.3046 -173.734 67.9567 -51.1807 -51.4482 -169.7575 71.1051 63.8008 -54.5085 -173.646 -86.711 93.1574 151.4914 -28.6403 35.7453 -144.3863 110.7023 -70.2611 -125.506 53.5306 -5.719 173.3176 179.4045 0.4113 -0.4633 -179.4564 -179.7831 0.0486 0.0838 179.9155 -175.4855 0.868 3.506 179.8595 -0.1087 179.9351 -179.9415 0.1023 175.4604 -3.4661 -0.8894 -179.8159 0.5095 179.4378 -179.5343 -0.606 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 5253 NPrTT= 26874 LenC2= 4938 LenP2D= 17110. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 7.68D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00296 0.00458 0.00509 0.00636 0.00837 0.01533 0.01543 0.01895 0.01960 0.02034 0.02057 0.02079 0.02098 0.02107 0.02148 0.02152 0.02272 0.03876 0.04221 0.04666 0.04926 0.05455 0.06784 0.09215 0.13070 0.15290 0.15989 0.15991 0.16000 0.16001 0.16001 0.16011 0.16041 0.16186 0.17436 0.18014 0.21810 0.22000 0.22959 0.23471 0.23738 0.25029 0.25091 0.25889 0.28159 0.29428 0.31396 0.32360 0.32411 0.32740 0.34769 0.34890 0.35086 0.35384 0.35441 0.40469 0.41533 0.42732 0.44322 0.44800 0.44984 0.45628 0.45800 0.46206 0.46332 0.47864 0.48679 0.49507 0.88242 RFO step: Lambda=-6.24181055D-07. 1 2 3 0.00259896 0.00000249 0.00000000 0.00000244 0.00000190 0.00000190 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 2.63077 1.88370 2.36812 2.78170 1.93001 1.93404 2.64021 1.91843 1.91881 2.96715 2.87504 2.09159 2.09197 2.89086 2.08361 2.67163 2.68303 2.69152 2.07511 2.67052 2.07170 2.69303 2.66270 2.07191 2.07317 1.90953 2.01329 1.99844 1.99243 2.10872 2.10815 2.06628 1.98687 1.85828 1.87196 1.92711 1.93520 1.87956 1.99831 1.85426 1.89503 1.91779 1.90944 1.88539 2.09668 2.10226 2.08381 2.11466 2.08374 2.08478 2.08904 2.09446 2.09965 2.10259 2.10651 2.07409 2.13729 1.96448 2.18131 2.11279 2.09057 2.07982 2.09197 2.09186 2.09934 -0.00325 -3.12988 1.33849 -2.82475 -0.80068 -1.02700 1.09295 3.11702 -3.12865 0.00960 0.00331 3.14156 -3.10664 1.09184 -0.97531 -0.97921 -3.06392 1.15212 1.02906 -1.05564 -3.12279 -1.59032 1.51979 2.60397 -0.56910 0.52222 -2.65085 1.97801 -1.14817 -2.13448 1.02252 -0.05255 3.10445 3.10547 -0.03729 -0.00498 3.13545 -3.10761 0.04340 0.00273 -3.12944 -3.14083 0.00404 0.00193 -3.13638 0.00038 -3.13610 3.13252 -0.00396 -3.13918 -0.00186 -0.00088 3.13644 -0.00130 -3.13860 3.13520 -0.00210 0.00039 0.00000 0.00022 0.00004 0.00012 0.00011 0.00014 0.00012 0.00011 0.00000 0.00004 0.00001 -0.00003 0.00005 -0.00006 0.00007 0.00007 -0.00001 0.00005 0.00005 0.00005 -0.00002 0.00008 0.00001 0.00005 -0.00009 -0.00003 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00005 -0.00002 -0.00004 -0.00001 -0.00001 0.00003 -0.00002 0.00004 -0.00001 -0.00004 0.00004 -0.00002 0.00002 0.00003 -0.00005 0.00003 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00008 -0.00006 -0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00002 0.00003 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00004 0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00042 0.00001 0.00012 0.00000 0.00017 0.00016 0.00031 0.00026 0.00024 0.00016 0.00010 -0.00002 -0.00001 0.00038 -0.00013 0.00009 0.00010 0.00004 0.00012 0.00009 0.00010 0.00002 0.00010 0.00003 0.00013 -0.00007 0.00007 0.00016 0.00013 -0.00003 0.00001 0.00000 0.00025 -0.00024 -0.00008 -0.00012 -0.00006 0.00025 -0.00010 0.00028 0.00010 -0.00021 0.00011 -0.00019 0.00004 0.00008 -0.00011 0.00015 -0.00006 -0.00008 0.00004 -0.00004 0.00000 0.00007 0.00004 -0.00011 0.00013 0.00001 -0.00015 -0.00005 0.00003 0.00001 0.00008 -0.00007 -0.00001 -0.00045 0.00034 0.00030 0.00018 0.00016 -0.00017 -0.00029 -0.00031 -0.00227 -0.00194 0.00113 0.00147 -0.00098 -0.00113 -0.00084 -0.00114 -0.00129 -0.00100 -0.00101 -0.00115 -0.00087 -0.00151 -0.00143 -0.00129 -0.00121 -0.00149 -0.00141 -0.00054 0.00027 -0.00061 0.00020 -0.00071 0.00010 0.00001 -0.00024 -0.00008 -0.00033 0.00035 0.00010 0.00043 0.00018 -0.00006 -0.00039 0.00019 -0.00013 -0.00032 -0.00024 -0.00007 0.00001 0.00017 -0.00015 0.00050 0.00018 -0.00015 0.00016 -0.00023 0.00008 0.00056 0.00001 0.00011 -0.00001 0.00011 0.00008 0.00007 0.00005 0.00005 -0.00009 0.00002 0.00004 -0.00011 -0.00005 -0.00007 0.00007 0.00010 -0.00009 0.00004 0.00003 0.00007 -0.00010 0.00009 -0.00002 0.00004 -0.00060 -0.00031 -0.00020 -0.00025 -0.00001 0.00002 0.00000 0.00003 0.00008 -0.00035 0.00006 -0.00010 0.00030 -0.00004 0.00002 0.00005 -0.00031 0.00041 -0.00014 0.00005 0.00004 -0.00012 0.00001 -0.00008 0.00007 0.00009 -0.00004 -0.00006 -0.00005 -0.00007 0.00011 0.00020 -0.00028 0.00010 -0.00006 0.00005 0.00002 -0.00004 0.00004 0.00000 0.00030 -0.00074 -0.00028 -0.00069 -0.00082 0.00069 0.00028 0.00015 0.00034 -0.00148 0.00092 -0.00091 -0.00023 0.00000 0.00012 -0.00008 0.00015 0.00027 0.00013 0.00036 0.00048 -0.00083 -0.00192 -0.00099 -0.00208 -0.00134 -0.00243 0.00041 -0.00066 0.00018 -0.00089 0.00041 -0.00066 -0.00047 -0.00023 0.00060 0.00084 -0.00033 0.00067 -0.00141 -0.00041 -0.00119 0.00060 -0.00143 0.00036 0.00103 0.00077 0.00002 -0.00024 0.00080 0.00110 -0.00100 -0.00069 0.00019 -0.00011 0.00045 0.00014 0.00098 0.00001 0.00023 -0.00001 0.00028 0.00024 0.00037 0.00031 0.00029 0.00007 0.00013 0.00002 -0.00012 0.00032 -0.00020 0.00016 0.00020 -0.00005 0.00016 0.00012 0.00017 -0.00007 0.00019 0.00001 0.00017 -0.00067 -0.00024 -0.00004 -0.00011 -0.00002 0.00004 0.00001 0.00027 -0.00016 -0.00043 -0.00006 -0.00016 0.00055 -0.00015 0.00030 0.00015 -0.00052 0.00052 -0.00033 0.00009 0.00011 -0.00023 0.00016 -0.00015 -0.00002 0.00013 -0.00007 -0.00007 0.00002 -0.00003 0.00000 0.00032 -0.00027 -0.00005 -0.00011 0.00008 0.00003 0.00005 -0.00003 -0.00001 -0.00015 -0.00040 0.00002 -0.00050 -0.00066 0.00052 -0.00001 -0.00017 -0.00193 -0.00342 0.00205 0.00056 -0.00121 -0.00112 -0.00072 -0.00122 -0.00114 -0.00074 -0.00087 -0.00079 -0.00039 -0.00234 -0.00335 -0.00228 -0.00329 -0.00282 -0.00383 -0.00014 -0.00040 -0.00043 -0.00069 -0.00030 -0.00056 -0.00047 -0.00048 0.00053 0.00052 0.00001 0.00077 -0.00099 -0.00023 -0.00125 0.00022 -0.00123 0.00023 0.00071 0.00053 -0.00005 -0.00023 0.00096 0.00095 -0.00050 -0.00051 0.00005 0.00005 0.00022 0.00023 2.63175 1.88371 2.36835 2.78168 1.93029 1.93429 2.64058 1.91874 1.91911 2.96722 2.87517 2.09161 2.09185 2.89118 2.08341 2.67179 2.68323 2.69147 2.07527 2.67064 2.07188 2.69296 2.66289 2.07192 2.07335 1.90886 2.01305 1.99840 1.99232 2.10870 2.10819 2.06628 1.98714 1.85812 1.87153 1.92705 1.93504 1.88011 1.99817 1.85456 1.89518 1.91728 1.90996 1.88505 2.09677 2.10238 2.08358 2.11483 2.08360 2.08476 2.08917 2.09439 2.09958 2.10261 2.10648 2.07409 2.13762 1.96421 2.18125 2.11268 2.09065 2.07985 2.09202 2.09183 2.09933 -0.00340 -3.13029 1.33851 -2.82525 -0.80134 -1.02648 1.09294 3.11685 -3.13058 0.00618 0.00536 -3.14107 -3.10785 1.09071 -0.97603 -0.98044 -3.06506 1.15138 1.02819 -1.05643 -3.12317 -1.59266 1.51644 2.60169 -0.57239 0.51940 -2.65468 1.97788 -1.14857 -2.13491 1.02183 -0.05285 3.10389 3.10500 -0.03777 -0.00445 3.13596 -3.10760 0.04417 0.00175 -3.12967 3.14111 0.00426 0.00070 -3.13615 0.00108 -3.13557 3.13247 -0.00418 -3.13822 -0.00091 -0.00138 3.13593 -0.00125 -3.13855 3.13543 -0.00187 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000393 0.000054 0.008630 0.002599 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.030595e-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 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 12 12 13 11 25 11 6 19 20 10 23 24 6 7 14 15 11 16 8 9 10 17 12 18 13 13 21 22 1.3921 0.9968 1.2532 1.472 1.0213 1.0235 1.3971 1.0152 1.0154 1.5701 1.5214 1.1068 1.107 1.5298 1.1026 1.4138 1.4198 1.4243 1.0981 1.4132 1.0963 1.4251 1.409 1.0964 1.0971 -DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-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 = 0.0001|-DE/DX = 0.0|-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 11 6 6 19 10 10 23 6 6 6 7 7 14 3 3 3 5 5 11 5 5 8 7 7 10 7 7 12 4 4 8 1 1 2 9 9 13 10 10 12 1 3 3 3 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 25 19 20 20 23 24 24 7 14 15 14 15 15 5 11 16 11 16 16 8 9 9 10 17 17 12 18 18 8 13 13 2 6 6 13 21 21 12 22 22 109.408 115.353 114.502 114.158 120.821 120.7878 118.3889 113.8393 106.4718 107.2552 110.4152 110.8788 107.6908 114.495 106.2411 108.5771 109.8814 109.4027 108.0247 120.1312 120.4508 119.3937 121.1613 119.3897 119.449 119.6931 120.0038 120.3008 120.4693 120.6941 118.8363 122.458 112.5563 124.9797 121.0539 119.7806 119.1648 119.8611 119.855 120.2835 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 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 19 19 19 20 20 20 23 23 24 24 7 7 7 14 14 14 15 15 15 6 6 14 14 15 15 3 3 5 5 16 16 5 5 9 9 5 5 8 8 7 7 17 17 7 7 18 18 4 4 8 8 9 9 21 1 1 3 3 3 3 3 3 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 10 10 10 10 12 12 12 11 11 6 6 6 6 6 6 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 2 6 5 11 16 5 11 16 8 13 8 13 3 11 16 3 11 16 3 11 16 8 9 8 9 8 9 1 2 1 2 1 2 10 17 10 17 12 18 12 18 4 13 4 13 13 21 13 21 12 22 12 22 10 22 10 -0.1863 -179.3291 76.6897 -161.846 -45.8755 -58.8428 62.6215 178.592 -179.2586 0.55 0.1894 -180.002 -177.9975 62.5577 -55.881 -56.1048 -175.5496 66.0117 58.961 -60.4838 -178.9225 -91.1186 87.0778 149.1965 -32.6072 29.9213 -151.8824 113.3317 -65.7855 -122.2965 58.5863 -3.0108 177.872 177.9301 -2.1368 -0.2853 179.6478 -178.053 2.4869 0.1565 -179.3036 180.0438 0.2317 0.1107 -179.7014 0.0215 -179.6851 179.48 -0.2266 -179.862 -0.1067 -0.0503 179.7049 -0.0745 -179.8287 179.6339 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 168.10849999999994 AuxInfo=1/0/N:12,9,13,8,5,7,10,6,11,4,3,1,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,13.1/rA:25OO1NNCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3s5;s5;s7;s7;s4s8;s1s2s6;s9;s10s12;s5;s5;s6;s8;s9;s3;s3;s12;s13;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.242028 0.000000 3.272215 3.051606 0.000000 5.096965 4.993023 6.958928 0.000000 3.492185 3.043026 2.547063 4.948088 0.000000 2.370229 2.483141 1.480922 5.567318 1.544213 0.000000 3.632882 3.597072 3.858008 3.713349 1.506418 2.519821 0.000000 3.668824 3.371908 4.673775 2.441032 2.508503 3.308274 1.398088 0.000000 4.454581 4.886910 4.655206 4.213052 2.520155 3.378481 1.402109 2.431454 0.000000 4.513043 4.563127 5.976619 1.411136 3.804015 4.546794 2.425545 1.410464 2.803891 0.000000 1.369128 1.207932 2.401225 5.024722 2.504485 1.531022 3.043428 3.171561 4.148714 4.342468 0.000000 5.168563 5.763916 5.954699 3.709011 3.802641 4.591596 2.420603 2.802515 1.399236 2.420120 5.092717 0.000000 5.210846 5.649207 6.530395 2.445040 4.315746 5.084136 2.809331 2.448382 2.430380 1.413667 5.190500 1.392368 0.000000 4.395900 4.046277 2.750125 5.796203 1.108793 2.180858 2.158507 3.381839 2.658437 4.551453 3.462782 4.034971 4.814816 0.000000 3.931476 2.779309 2.852651 5.001000 1.112218 2.191501 2.158546 2.672759 3.367384 4.051541 2.705158 4.528118 4.814368 1.764927 0.000000 2.364755 3.328884 2.127850 5.747959 2.199609 1.127717 2.712514 3.635965 3.134583 4.645500 2.174412 4.262065 4.914122 2.602827 3.122700 0.000000 3.533000 2.661394 4.555286 2.677600 2.710848 3.347636 2.160976 1.088412 3.417473 2.173782 2.843134 3.890895 3.436246 3.713621 2.488993 3.935312 0.000000 4.886029 5.416573 4.528733 5.297725 2.733330 3.476610 2.165606 3.416103 1.085002 3.888860 4.564146 2.155954 3.408494 2.459854 3.695401 3.084178 4.315745 0.000000 4.060291 4.029714 1.014875 7.567993 2.855153 2.075527 4.174639 5.205402 4.724995 6.465479 3.306521 6.079044 6.843064 2.656343 3.304614 2.388186 5.240557 4.366045 0.000000 3.808584 2.932029 1.017374 7.113430 2.732544 2.084359 4.161229 4.836825 5.130353 6.216539 2.688196 6.437950 6.913589 2.949529 2.626994 2.993503 4.537585 5.083811 1.646046 0.000000 6.007970 6.778669 6.703995 4.590292 4.674485 5.406782 3.407158 3.893184 2.156097 3.409523 6.027645 1.090685 2.150103 4.729480 5.469664 4.928938 4.981558 2.476392 6.705857 7.256627 0.000000 6.059185 6.592037 7.587095 2.683753 5.400886 6.130072 3.894484 3.433630 3.412700 2.175431 6.161615 2.154518 1.085191 5.879364 5.880101 5.900282 4.336604 4.301710 7.897841 7.986460 2.477005 0.000000 6.026216 6.000942 7.906763 1.008223 5.809425 6.495421 4.488807 3.314738 4.771226 2.075433 6.012933 4.009438 2.631430 6.581655 5.886418 6.610108 3.641262 5.840720 8.473820 8.077391 4.727207 2.462405 0.000000 5.169196 4.670404 6.936260 1.009013 5.025726 5.643543 4.007116 2.621194 4.769196 2.075340 4.943328 4.485693 3.322534 5.937015 4.863903 6.003384 2.443181 5.840828 7.624813 6.957444 5.436691 3.654271 1.681288 0.000000 0.995344 2.379564 4.083949 5.076110 4.287802 3.273521 4.319796 4.059526 5.202801 4.763794 1.982531 5.765360 5.590861 5.263651 4.569458 3.358762 3.759469 5.744070 4.942214 4.488816 6.632787 6.347562 5.990205 5.052471 0.000000 1.3056855 0.5262599 0.4327170 -9.94696 -9.94111 -9.90369 -9.89921 -9.89537 -9.89050 -9.88737 -9.88421 -1.03149 -0.94410 -0.83956 -0.82305 -0.76703 -0.70812 -0.66266 -0.65421 -0.61073 -0.54840 -0.54374 -0.52142 -0.48017 -0.46614 -0.45759 -0.43309 -0.42510 -0.41099 -0.40251 -0.39268 -0.38138 -0.36909 -0.36300 -0.34503 -0.33555 -0.32624 -0.31753 -0.30614 -0.29273 -0.27293 -0.26372 -0.23461 -0.21922 -0.18802 -0.17098 -0.03925 -0.02647 -0.01158 0.04617 0.06585 0.06605 0.09653 0.10273 0.11412 0.11888 0.12656 0.14331 0.14697 0.15666 0.16800 0.17100 0.17426 0.18390 0.19964 0.20664 0.21536 0.22931 0.23777 0.25100 0.27412 0.28278 0.29118 0.30314 0.31627 0.32869 0.33678 0.35258 0.35966 0.36721 0.37421 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133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.80000 -18.76310 -14.00042 -13.98280 -10.03022 -9.94696 -9.94111 -9.90369 -9.89921 -9.89537 -9.89050 -9.88737 -9.88421 -1.03149 -0.94410 -0.83956 -0.82305 -0.76703 -0.70812 -0.66266 -0.65421 -0.61073 -0.54840 -0.54374 -0.52142 -0.48017 -0.46614 -0.45759 -0.43309 -0.42510 -0.41099 -0.40251 -0.39268 -0.38138 -0.36909 -0.36300 -0.34503 -0.33555 -0.32624 -0.31753 -0.30614 -0.29273 -0.27293 -0.26372 -0.23461 -0.21922 -0.18802 -0.17098 -0.03925 -0.02647 -0.01158 0.04617 0.06585 0.06605 0.09653 0.10273 0.11412 0.11888 0.12656 0.14331 0.14697 0.15666 0.16800 0.17100 0.17426 0.18390 0.19964 0.20664 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0.31725 0.30933 0.02868 0.36176 -0.09663 -0.26861 0.02938 0.63941 0.08752 0.04831 -0.30396 -0.08122 -0.09132 -0.05640 0.02929 0.01471 -0.05825 0.35025 -0.22139 -0.01690 0.03312 0.24182 0.02178 0.20159 -0.05577 0.11103 -0.19897 0.03116 0.00980 0.14553 -0.34391 -0.15307 -0.18465 -0.41265 0.00203 0.13556 -0.05076 -0.06086 -0.00853 -0.07740 0.07115 0.04051 0.06518 -0.09975 0.02702 -0.05612 -0.18150 0.07475 -0.13119 -0.08742 0.18441 -0.38481 1.82382 -0.45613 -0.61583 0.19943 -0.30453 0.74013 -0.04727 0.09638 -0.05700 0.12298 0.02499 -0.17997 0.31469 -0.69465 0.09213 -0.10574 -0.14199 0.07755 0.38816 0.45201 -0.09072 0.04179 0.04674 -0.04410 0.11268 0.33747 0.49865 0.00354 -0.00098 -0.03305 0.00592 -0.05899 0.03294 -0.00367 -0.01011 0.01177 0.01080 0.00394 0.00838 0.00546 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 N 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 H 1S 2S 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 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 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 N 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 H 1S|2S|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 1.13233 0.85939 0.95378 0.87535 1.25289 1.08034 1.12962 0.50282 0.28649 0.32912 1.13244 0.85923 0.97272 0.82913 1.03268 1.19590 1.18635 0.36897 0.31349 0.33180 1.15936 0.83104 0.84165 0.78328 0.99554 1.00169 1.07088 0.29702 0.23608 0.32097 1.15915 0.83122 0.82402 0.77919 0.99040 0.99601 1.14371 0.20507 0.26081 0.46898 1.17425 0.81410 0.72078 0.70387 0.87354 0.92174 0.89110 0.11207 0.25509 0.15925 1.17438 0.81409 0.73599 0.58312 0.80709 0.84761 0.93320 0.02737 0.12482 0.16999 1.17437 0.81395 0.75832 0.35980 0.88975 0.90946 0.80008 -0.13360 -0.22363 0.08500 1.17426 0.81402 0.74208 0.55734 0.89716 0.92027 0.84530 0.11998 0.23454 0.26745 1.17431 0.81408 0.74590 0.53707 0.90389 0.91498 0.82846 0.12005 0.21329 0.23331 1.17443 0.81403 0.76952 0.31952 0.92110 0.82672 0.81424 -0.09618 -0.07821 0.11540 1.17463 0.81382 0.81569 0.20477 0.71287 0.93972 0.79660 0.16691 0.11460 0.06287 1.17440 0.81411 0.75730 0.49732 0.91224 0.91106 0.79437 0.04548 0.06669 0.21955 1.17429 0.81414 0.74515 0.53308 0.91469 0.90461 0.83260 0.17069 0.11416 0.21837 0.51216 0.27052 0.50876 0.26239 0.50325 0.22502 0.51732 0.22427 0.52142 0.24256 0.50924 0.21955 0.50653 0.22351 0.51970 0.25950 0.51992 0.25193 0.50547 0.20706 0.50458 0.20435 0.47276 0.15527 1.9557 0.4274 1.0367 2.2543 -72.5313 -65.6943 -78.2019 -10.6766 -1.1475 -0.1695 -0.3888 6.4482 -6.0594 -10.6766 -1.1475 -0.1695 72.6321 -6.7267 11.1307 -1.8941 -2.7983 15.8959 -0.8637 -9.2171 -6.7472 -29.2009 -2182.7945 -745.5918 -316.4916 -111.8618 -103.8251 -15.4797 10.6532 -25.6288 20.9417 -430.4169 -434.9642 -158.5930 2.4626 43.7778 7.8081 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10849999999994 AuxInfo=1/0/N:12,9,13,8,5,7,10,6,11,4,3,1,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,13.1/rA:25OO1NNCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3s5;s5;s7;s7;s4s8;s1s2s6;s9;s10s12;s5;s5;s6;s8;s9;s3;s3;s12;s13;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.319700 0.000000 3.349248 2.989351 0.000000 5.375123 5.146978 7.071046 0.000000 3.551063 3.065044 2.559052 4.992604 0.000000 2.431487 2.471567 1.472010 5.736921 1.570147 0.000000 3.693139 3.630525 3.907801 3.745864 1.521406 2.590568 0.000000 3.857356 3.484369 4.754134 2.449225 2.544180 3.440716 1.413767 0.000000 4.392580 4.881389 4.712837 4.244802 2.553423 3.413265 1.419799 2.446412 0.000000 4.666030 4.655570 6.075857 1.397138 3.862178 4.686546 2.472092 1.424294 2.847681 0.000000 1.392144 1.253153 2.401380 5.211123 2.537574 1.529778 3.078885 3.310383 4.108184 4.452276 0.000000 5.105641 5.764661 6.027072 3.733273 3.847417 4.648522 2.449628 2.813716 1.413176 2.452721 5.060012 0.000000 5.232467 5.682661 6.613145 2.452661 4.364414 5.178091 2.843446 2.453043 2.456985 1.425089 5.212232 1.409039 0.000000 4.411198 4.060095 2.748931 5.826119 1.106820 2.162391 2.171291 3.405805 2.708580 4.608174 3.467135 4.097358 4.873903 0.000000 3.996643 2.796158 2.783141 5.020194 1.107023 2.173028 2.177309 2.695654 3.427373 4.102690 2.745732 4.599050 4.876397 1.787519 0.000000 2.417399 3.318139 2.101588 6.015102 2.198031 1.102598 2.811394 3.823160 3.179997 4.862183 2.144710 4.355502 5.073913 2.524736 3.086604 0.000000 3.851520 2.866594 4.641206 2.684110 2.740323 3.510603 2.174466 1.098103 3.439858 2.184568 3.090701 3.911811 3.448293 3.722129 2.476095 4.149779 0.000000 4.769901 5.390225 4.576275 5.341063 2.763322 3.472718 2.185040 3.441363 1.096298 3.943943 4.487712 2.182261 3.448343 2.514661 3.759792 3.047377 4.346766 0.000000 4.126403 3.999285 1.021318 7.769670 2.973468 2.120706 4.337453 5.380918 4.912523 6.671124 3.323793 6.281814 7.047748 2.771970 3.335860 2.389834 5.398517 4.547358 0.000000 3.846662 2.815188 1.023451 7.182820 2.832226 2.112784 4.257745 4.917785 5.261293 6.308339 2.677470 6.564264 7.016853 3.094371 2.638853 2.992988 4.593202 5.235402 1.716422 0.000000 5.896615 6.765571 6.783027 4.615357 4.727873 5.453693 3.443143 3.910105 2.176764 3.442141 5.969995 1.096407 2.166383 4.807587 5.555074 5.000145 5.008193 2.510874 6.920560 7.401787 0.000000 6.085373 6.634991 7.684197 2.696005 5.461462 6.236981 3.940512 3.449951 3.449614 2.188841 6.191896 2.178995 1.097076 5.950894 5.954282 6.079033 4.358567 4.351975 8.117767 8.097813 2.496598 0.000000 6.149453 6.102834 8.011389 1.015190 5.906748 6.641362 4.572477 3.372589 4.846937 2.106186 6.120003 4.067281 2.668276 6.689979 5.995256 6.827537 3.696504 5.928265 8.685465 8.165743 4.777191 2.479072 0.000000 5.370024 4.781849 7.006510 1.015392 5.091676 5.779461 4.069839 2.662915 4.840819 2.106017 5.085695 4.554499 3.375338 6.007819 4.918840 6.215114 2.463136 5.922749 7.787051 6.986786 5.507628 3.708330 1.744088 0.000000 0.996810 2.398788 4.111932 5.353025 4.309865 3.297426 4.349364 4.213487 5.127908 4.890590 1.963146 5.688454 5.592154 5.254596 4.590215 3.405820 4.047413 5.624246 4.965128 4.449244 6.511092 6.356242 6.087679 5.230005 0.000000 1.2909591 0.5006183 0.4256156 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= 152 152 152 152 152 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 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= 5253 NPrTT= 26874 LenC2= 4926 LenP2D= 16993. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 7.61D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 152 152 152 152 152 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -609.037548677946 -609.071569283549 -0.034020605603 -609.256037514565 -0.184468231016 -609.239602214047 0.016435300518 -609.327024653928 -0.087422439881 -609.332384414086 -0.005359760158 -609.332585748493 -0.000201334407 -609.332709153400 -0.000123404907 -609.332711228977 -0.000002075578 -609.332655506394 0.000055722583 -609.332655609894 -0.000000103500 -609.332655660839 -0.000000050944 -609.332655734526 -0.000000073688 -609.332655738201 -0.000000003674 -609.332655738426 -0.000000000226 -609.332655738466 -0.000000000040 -609.332655738463 0.000000000003 -609.332655738 17 6.069730747225e+02 -2.990687377936e+03 9.906548077638e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 939524096 MDV= 868204421 LenX= 868204421 LenY= 868180264 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.69413188e-01 1.68159367e-01 4.07867535e-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 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.004504465 -0.001774041 -0.029373597 -0.012397480 -0.035604608 0.059206000 0.003004622 0.000157971 -0.002327379 -0.001159503 0.008740341 0.003762858 0.000991092 0.005960875 0.010567914 -0.006055764 0.002912085 -0.005338386 -0.007640454 0.004797451 0.008962621 0.005241431 -0.001276907 -0.002105608 0.000455442 0.003828197 -0.003129786 0.005502810 -0.016778333 -0.001742102 0.010959448 0.034716127 -0.045897957 0.005167230 0.009487239 -0.005537801 0.000434662 -0.004039417 0.001155823 -0.001224783 -0.000217257 -0.004116515 -0.002556595 -0.001611133 -0.004091135 -0.004591490 -0.007331686 0.013659712 -0.002470003 -0.003838468 0.003421494 -0.003591330 0.006630109 -0.000524155 -0.002819565 0.011539383 -0.005853756 -0.003937238 -0.007844539 0.008646564 0.002659036 0.002515457 -0.001671431 0.007023585 -0.002550879 -0.001835565 0.011537456 -0.001494471 -0.004596323 -0.008069619 -0.007319388 0.004703555 -0.000967453 0.000395893 0.004054954 0.059206000 0.012321229 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -609.344001678729 -609.344137285393 -0.000135606664 -609.344136101030 0.000001184364 -609.344138340275 -0.000002239246 -609.344081804399 0.000056535876 -609.344081284773 0.000000519625 -609.344082108138 -0.000000823364 -609.344082142794 -0.000000034656 -609.344082158423 -0.000000015629 -609.344082159054 -0.000000000631 -609.344082159146 -0.000000000092 -609.344082159149 -0.000000000003 -609.344082159 12 6.063928249797e+02 -2.971486759272e+03 9.815183978723e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 939524096 MDV= 868204421 LenX= 868204421 LenY= 868180264 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= 11935 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 O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.808747 -18.763023 -14.002290 -13.981837 -10.032448 -9.947584 -9.943765 -9.904896 -9.898181 -9.896018 -9.891048 -9.887765 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0.922645 0.927940 0.944919 0.951896 0.977298 0.991736 0.998892 1.030618 1.052537 1.063034 1.105909 1.116546 1.171242 1.185531 1.204914 1.264734 1.288461 1.329393 1.412678 1.458184 1.496369 1.653998 1.713861 22.306765 22.417934 22.556067 22.566591 22.612642 22.660968 22.680041 22.710483 22.794429 31.470261 31.499894 41.466683 41.543604 29.115810 29.117136 22.047122 22.049344 15.957078 15.959000 15.957640 15.955874 15.956069 15.956080 15.955232 15.953874 15.955080 2.512688 2.849556 1.846415 1.776533 1.550308 1.563415 1.656171 1.710881 1.607212 1.578447 1.587462 1.593815 1.250827 1.329840 1.282601 1.363928 1.416462 2.253765 1.447512 1.535431 1.448807 1.362268 1.548776 1.481577 1.644364 1.307421 1.460173 1.487486 1.429906 2.366498 1.255500 2.365569 1.228321 1.694606 1.466530 2.333877 1.418049 1.545001 1.564755 1.262958 1.252788 1.260845 1.466793 1.173625 1.328504 1.421417 1.963138 1.187725 1.429875 1.419555 1.432590 1.323149 1.596024 1.806383 1.485361 1.435367 1.520569 1.133743 1.257413 1.714734 1.192921 1.215566 1.443085 1.266428 1.440106 1.506852 1.757856 1.812648 1.797569 2.140613 2.016408 1.856353 2.278589 1.845339 1.991545 1.863437 2.130730 1.742958 2.174567 2.472638 2.213901 2.419249 2.265971 1.960486 1.928985 2.046620 2.015054 2.145457 2.216873 2.680064 2.656459 2.558687 2.055668 2.260751 2.603924 2.479145 2.232190 2.385688 2.411349 2.486131 2.776015 3.002102 2.797411 2.710646 3.008859 2.983640 2.963185 2.998151 2.859869 3.120133 2.864882 2.621303 2.953201 2.814732 2.943174 2.952684 2.609155 2.727166 2.636579 2.737061 2.770568 2.967857 2.902320 3.245600 3.308266 3.191737 4.782237 5.156521 57.412413 57.405330 57.410641 57.405703 57.395966 57.394181 57.385634 57.398309 57.382582 80.072932 80.071080 105.853215 105.841853 6.063928249797D+02 PT1138.900S Sat Jan 6 09:24:46 2018 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 N N C C C C C C C C C H H H H H H H H H H H H -0.402124 -0.222702 -0.537523 -0.658568 -0.625791 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.80875 -18.76302 -14.00229 -13.98184 -10.03245 -9.94758 -9.94377 -9.90490 -9.89818 -9.89602 -9.89105 -9.88776 -9.88457 -1.01446 -0.93316 -0.83416 -0.81476 -0.75621 -0.69881 -0.65625 -0.64893 -0.60566 -0.54424 -0.54097 -0.51934 -0.48100 -0.46627 -0.45652 -0.42799 -0.42298 -0.41345 -0.39982 -0.39062 -0.37554 -0.36496 -0.35587 -0.34336 -0.33519 -0.32492 -0.31613 -0.30391 -0.28999 -0.27124 -0.26079 -0.23201 -0.21379 -0.18286 -0.16562 -0.04875 -0.02629 -0.00962 0.04248 0.06234 0.06612 0.09828 0.10525 0.10911 0.11807 0.12768 0.13838 0.14511 0.15543 0.16724 0.17294 0.17593 0.18676 0.19167 0.20301 0.21336 0.22237 0.23478 0.25134 0.26901 0.27803 0.29010 0.29525 0.31404 0.32461 0.33768 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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 H 1S 2S 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 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 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 N 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 H 1S|2S|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 1.13239 0.85933 0.95804 0.88582 1.25457 1.08029 1.10607 0.50271 0.29083 0.32975 1.13253 0.85916 0.97538 0.85282 1.02699 1.18973 1.16041 0.38272 0.32868 0.34941 1.15923 0.83127 0.82633 0.75559 0.99083 1.00927 1.09477 0.28743 0.25055 0.36779 1.15902 0.83142 0.80951 0.75774 1.00532 0.99506 1.15634 0.25871 0.26179 0.47354 1.17429 0.81411 0.72267 0.70089 0.86217 0.92240 0.88620 0.10140 0.24631 0.16499 1.17438 0.81411 0.73693 0.57600 0.80505 0.85283 0.93141 0.02285 0.12814 0.16157 1.17441 0.81400 0.75711 0.38485 0.88108 0.89261 0.80459 -0.12473 -0.20718 0.05986 1.17429 0.81406 0.74079 0.57250 0.88885 0.90544 0.84921 0.13257 0.24433 0.27272 1.17434 0.81412 0.74459 0.55260 0.89512 0.90285 0.82984 0.12004 0.21159 0.22276 1.17444 0.81408 0.76906 0.30599 0.91172 0.82483 0.81774 -0.13937 -0.04573 0.06837 1.17473 0.81384 0.81702 0.22937 0.69636 0.92885 0.78070 0.17253 0.11140 0.05676 1.17443 0.81414 0.75681 0.50918 0.90257 0.89544 0.80305 0.04961 0.07163 0.21613 1.17431 0.81417 0.74329 0.55040 0.90426 0.89186 0.83831 0.16713 0.13208 0.21776 0.51251 0.27565 0.51071 0.26822 0.51407 0.22172 0.51382 0.24413 0.51659 0.25674 0.50084 0.21789 0.49740 0.21788 0.51692 0.26785 0.51539 0.26938 0.49622 0.20084 0.49551 0.19684 0.47346 0.15311 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 N N C C C C C C C C C H H H H H H H H H H H H -0.399802 -0.257830 -0.573074 -0.708454 -0.595441 -0.203263 0.563402 -0.594759 -0.467838 0.498868 0.218431 -0.192975 -0.433575 0.211845 0.221070 0.264205 0.242049 0.226671 0.281271 0.284729 0.215228 0.215231 0.302932 0.307649 0.373428 0.00000 5.69156311e-01 -1.02027769e-01 9.85415314e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4467 -0.2593 0.2505 1.4909 -71.0938 -64.2547 -78.5802 -12.9384 -3.0520 0.5519 0.2158 7.0549 -7.2707 -12.9384 -3.0520 0.5519 52.4190 -17.3356 10.4187 4.6026 -5.3581 6.0459 -5.9088 -11.3641 -9.5146 -23.7001 -2210.0142 -699.7050 -366.5685 -127.0849 -144.7353 -35.1863 15.6958 -48.5006 29.6049 -421.9314 -459.8037 -158.0160 13.9617 30.5889 23.3442 0 -609.3440822 8.246E-9 8.375E-5 0.1604097,5.2451451,-5.4055548,-9.6193831,-2.2690728,0.4103443 C01 [X(C9H12N2O2)] 0.5691563 -0.1020278 0.0985415 @ 0.000087751 -0.000009700 -0.000440136 -0.000018664 -0.000117282 0.000191658 0.000009289 -0.000084647 -0.000081409 0.000018764 0.000011497 0.000055421 -0.000048721 -0.000015334 0.000060772 0.000035418 0.000162457 -0.000053061 -0.000062366 0.000052986 0.000126216 0.000114330 -0.000016900 -0.000028780 0.000010708 -0.000060175 -0.000065974 -0.000096478 0.000091153 -0.000112191 -0.000036724 0.000080979 0.000200196 0.000034274 0.000089915 -0.000029138 -0.000024150 -0.000069252 0.000072472 0.000009348 0.000013732 -0.000029079 -0.000005763 -0.000034598 -0.000057404 -0.000029426 -0.000064716 0.000028779 -0.000032508 -0.000025517 0.000022852 -0.000017244 0.000046531 -0.000008023 -0.000010095 0.000123642 -0.000007658 -0.000033799 -0.000035958 0.000094054 0.000006976 0.000000537 -0.000002598 0.000044861 -0.000013999 -0.000010933 0.000106420 -0.000037440 -0.000039122 -0.000056029 -0.000078523 0.000066078 -0.000006173 -0.000009386 0.000047007 168.10849999999994 AuxInfo=1/0/N:12,9,13,8,5,7,10,6,11,4,3,1,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,13.1/rA:25OO1NNCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3s5;s5;s7;s7;s4s8;s1s2s6;s9;s10s12;s5;s5;s6;s8;s9;s3;s3;s12;s13;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000228816 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C9H12N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 168.10849999999994 0 1 AuxInfo=1/0/N:12,9,13,8,5,7,10,6,11,4,3,1,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,13.1/rA:25OO1NNCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3s5;s5;s7;s7;s4s8;s1s2s6;s9;s10s12;s5;s5;s6;s8;s9;s3;s3;s12;s13;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21221.inp" -scrdir="/scratch/" chk=000228816-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 000228816 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 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000435 0.000104 0.074671 0.019519 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.215435e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 774.2314482107 154 360 154 48 48 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 0 168.10849999999994 AuxInfo=1/0/N:12,9,13,8,5,7,10,6,11,4,3,1,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,13.1/rA:25OO1NNCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3s5;s5;s7;s7;s4s8;s1s2s6;s9;s10s12;s5;s5;s6;s8;s9;s3;s3;s12;s13;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.319701 0.000000 3.349248 2.989351 0.000000 5.375122 5.146977 7.071046 0.000000 3.551063 3.065044 2.559052 4.992604 0.000000 2.431487 2.471567 1.472010 5.736920 1.570147 0.000000 3.693139 3.630525 3.907802 3.745864 1.521407 2.590568 0.000000 3.857356 3.484369 4.754134 2.449225 2.544181 3.440716 1.413768 0.000000 4.392580 4.881389 4.712837 4.244801 2.553424 3.413265 1.419799 2.446413 0.000000 4.666030 4.655570 6.075857 1.397137 3.862179 4.686546 2.472092 1.424294 2.847680 0.000000 1.392145 1.253153 2.401380 5.211123 2.537574 1.529778 3.078885 3.310383 4.108185 4.452276 0.000000 5.105641 5.764661 6.027072 3.733272 3.847417 4.648523 2.449628 2.813716 1.413176 2.452720 5.060013 0.000000 5.232467 5.682661 6.613145 2.452660 4.364414 5.178091 2.843446 2.453044 2.456985 1.425088 5.212232 1.409039 0.000000 4.411199 4.060095 2.748932 5.826118 1.106820 2.162391 2.171291 3.405806 2.708581 4.608174 3.467136 4.097359 4.873904 0.000000 3.996644 2.796158 2.783142 5.020193 1.107023 2.173029 2.177309 2.695654 3.427373 4.102689 2.745733 4.599050 4.876397 1.787519 0.000000 2.417399 3.318139 2.101588 6.015101 2.198030 1.102597 2.811394 3.823160 3.179997 4.862183 2.144709 4.355502 5.073913 2.524736 3.086604 0.000000 3.851519 2.866594 4.641206 2.684110 2.740322 3.510602 2.174465 1.098102 3.439857 2.184568 3.090701 3.911811 3.448292 3.722128 2.476094 4.149778 0.000000 4.769901 5.390226 4.576275 5.341063 2.763323 3.472718 2.185041 3.441363 1.096298 3.943943 4.487712 2.182262 3.448343 2.514661 3.759792 3.047377 4.346765 0.000000 4.126403 3.999285 1.021318 7.769670 2.973468 2.120706 4.337454 5.380918 4.912524 6.671124 3.323793 6.281815 7.047748 2.771971 3.335860 2.389834 5.398516 4.547358 0.000000 3.846662 2.815187 1.023451 7.182819 2.832225 2.112784 4.257745 4.917785 5.261293 6.308339 2.677470 6.564264 7.016853 3.094370 2.638853 2.992988 4.593202 5.235401 1.716422 0.000000 5.896614 6.765571 6.783027 4.615356 4.727873 5.453693 3.443142 3.910105 2.176764 3.442141 5.969995 1.096407 2.166383 4.807587 5.555074 5.000144 5.008193 2.510874 6.920560 7.401787 0.000000 6.085373 6.634991 7.684197 2.696005 5.461462 6.236981 3.940512 3.449951 3.449614 2.188841 6.191896 2.178995 1.097076 5.950894 5.954282 6.079032 4.358567 4.351976 8.117767 8.097813 2.496597 0.000000 6.149453 6.102834 8.011389 1.015190 5.906748 6.641361 4.572477 3.372589 4.846937 2.106186 6.120003 4.067281 2.668275 6.689980 5.995256 6.827536 3.696504 5.928265 8.685465 8.165742 4.777191 2.479072 0.000000 5.370024 4.781849 7.006510 1.015393 5.091676 5.779461 4.069840 2.662915 4.840819 2.106018 5.085695 4.554499 3.375338 6.007819 4.918839 6.215114 2.463137 5.922750 7.787051 6.986785 5.507629 3.708331 1.744089 0.000000 0.996809 2.398788 4.111932 5.353024 4.309864 3.297425 4.349363 4.213487 5.127907 4.890590 1.963146 5.688454 5.592154 5.254596 4.590214 3.405819 4.047413 5.624246 4.965127 4.449244 6.511092 6.356242 6.087679 5.230005 0.000000 C9H12N2O2 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 0 168.10849999999994 AuxInfo=1/0/N:12,9,13,8,5,7,10,6,11,4,3,1,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,13.1/rA:25OO1NNCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3s5;s5;s7;s7;s4s8;s1s2s6;s9;s10s12;s5;s5;s6;s8;s9;s3;s3;s12;s13;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.2909592 0.5006183 0.4256156 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= 5253 NPrTT= 26874 LenC2= 4926 LenP2D= 16993. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 7.61D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 152 152 152 152 152 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -609.051477682360 -609.049761382702 0.001716299658 -609.229162768030 -0.179401385328 -608.561900354540 0.667262413490 -609.279983716761 -0.718083362221 -609.342905153093 -0.062921436331 -609.344008073835 -0.001102920743 -609.344106873545 -0.000098799710 -609.344126238352 -0.000019364807 -609.344128964993 -0.000002726641 -609.344108036102 0.000020928890 -609.344108116790 -0.000000080688 -609.344108196010 -0.000000079220 -609.344108306518 -0.000000110508 -609.344108327402 -0.000000020883 -609.344108328213 -0.000000000811 -609.344108328240 -0.000000000027 -609.344108328250 -0.000000000010 -609.344108328 18 6.063926319493e+02 -2.971486516623e+03 9.815183281345e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181792. IVT= 91852 IEndB= 91852 NGot= 939524096 MDV= 868204165 LenX= 868204165 LenY= 868180008 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= 11935 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= 939523688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73097385. 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= 11935 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= 6.52D-15 1.28D-09 XBig12= 2.32D+02 8.94D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 6.52D-15 1.28D-09 XBig12= 4.95D+01 1.82D+00. 75 vectors produced by pass 2 Test12= 6.52D-15 1.28D-09 XBig12= 2.23D-01 6.57D-02. 75 vectors produced by pass 3 Test12= 6.52D-15 1.28D-09 XBig12= 6.94D-05 7.89D-04. 47 vectors produced by pass 4 Test12= 6.52D-15 1.28D-09 XBig12= 7.21D-09 1.10D-05. 4 vectors produced by pass 5 Test12= 6.52D-15 1.28D-09 XBig12= 6.96D-13 9.93D-08. 2 vectors produced by pass 6 Test12= 6.52D-15 1.28D-09 XBig12= 3.79D-16 1.64D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 353 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 139.633 15.059 125.090 15.756 -12.813 85.230 230.032 36.161 250.170 40.118 -50.333 161.764 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1024.099S Sat Jan 6 09:29:08 2018 -18.80875 -18.76302 -14.00230 -13.98184 -10.03245 -9.94759 -9.94377 -9.90490 -9.89818 -9.89602 -9.89105 -9.88777 -9.88458 -1.01445 -0.93316 -0.83417 -0.81476 -0.75622 -0.69881 -0.65625 -0.64892 -0.60565 -0.54424 -0.54098 -0.51934 -0.48100 -0.46627 -0.45653 -0.42799 -0.42298 -0.41345 -0.39982 -0.39062 -0.37554 -0.36496 -0.35587 -0.34336 -0.33519 -0.32493 -0.31613 -0.30391 -0.28999 -0.27124 -0.26079 -0.23201 -0.21379 -0.18286 -0.16562 -0.04875 -0.02629 -0.00962 0.04248 0.06234 0.06612 0.09828 0.10524 0.10911 0.11807 0.12768 0.13838 0.14511 0.15543 0.16724 0.17294 0.17592 0.18676 0.19166 0.20302 0.21334 0.22235 0.23478 0.25135 0.26900 0.27803 0.29010 0.29527 0.31403 0.32461 0.33767 0.35105 0.35746 0.36389 0.37578 0.37818 0.38976 0.39737 0.40076 0.40898 0.41797 0.43231 0.43603 0.45109 0.46725 0.47522 0.49005 0.49189 0.51211 0.52013 0.52779 0.55241 0.55622 0.57476 0.59847 0.62956 0.63533 0.65298 0.66055 0.67688 0.70806 0.72987 0.74203 0.75411 0.77646 0.79993 0.81872 0.83130 0.85040 0.90197 0.92265 0.92794 0.94492 0.95189 0.97729 0.99174 0.99890 1.03062 1.05253 1.06304 1.10591 1.11655 1.17123 1.18554 1.20491 1.26474 1.28846 1.32939 1.41267 1.45818 1.49635 1.65398 1.71387 22.30676 22.41793 22.55606 22.56659 22.61264 22.66096 22.68004 22.71048 22.79443 31.47026 31.49989 41.46668 41.54360 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 N N C C C C C C C C C H H H H H H H H H H H H -0.399793 -0.257801 -0.573086 -0.708457 -0.595390 -0.203312 0.563348 -0.594759 -0.467840 0.498872 0.218380 -0.192933 -0.433628 0.211850 0.221079 0.264227 0.242068 0.226668 0.281281 0.284737 0.215217 0.215236 0.302943 0.307662 0.373431 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N N C C C C C C C C C -0.026362 -0.257801 -0.007067 -0.097852 -0.162460 0.060915 0.563348 -0.352692 -0.241172 0.498872 0.218380 0.022284 -0.218392 0.00000 5.78278891e-01 7.15854565e-02 -6.79305889e-02 1.39632703e+02 1.50585565e+01 1.25089975e+02 1.57559247e+01 -1.28126745e+01 8.52304124e+01 -11.5033 -1.7002 0.0002 0.0005 0.0008 6.0562 22.4374 34.8410 52.0001 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 22.2666 34.7683 51.9681 80.5836 165.9687 200.5428 215.9616 253.1363 265.3489 288.1189 317.3492 347.7079 382.3036 412.4712 434.9105 461.7787 516.6647 528.1468 571.3487 592.8050 610.4750 637.7742 699.8330 723.8416 753.0944 765.6021 793.7223 865.2268 881.9279 920.5032 960.2795 961.2225 981.6462 1001.3608 1034.5229 1068.4735 1087.7824 1100.0035 1129.3784 1177.6689 1183.5175 1190.5189 1257.7523 1292.0170 1315.5765 1323.5762 1330.8501 1392.4363 1401.2423 1459.2782 1466.6248 1493.5243 1595.2414 1615.3772 1626.7132 1641.3886 1664.9572 2989.1531 3047.3617 3070.7983 3112.6835 3115.6072 3126.0251 3150.3485 3483.3057 3494.9218 3569.1483 3621.8711 3710.3608 4.7636 5.8556 6.3826 3.8498 4.8871 1.4834 3.4867 2.4873 3.2067 3.2611 2.7960 1.2263 1.0488 2.5198 3.3031 2.7245 1.8627 4.0915 3.5088 3.1529 2.2959 1.9414 1.8916 4.4044 3.3314 3.1350 1.8901 1.4473 1.5952 2.0819 1.9913 1.3320 5.6162 5.3477 1.5941 2.5261 1.6653 1.6656 1.5184 1.1019 1.3638 1.6498 1.5599 1.3716 1.4606 1.2952 2.2024 6.0699 1.9267 1.1719 2.8349 2.8404 6.1256 1.3201 3.7140 1.3240 3.6599 1.0591 1.0998 1.0905 1.0881 1.0886 1.0914 1.0994 1.0443 1.0636 1.0448 1.0996 1.1040 0.0014 0.0042 0.0102 0.0147 0.0793 0.0352 0.0958 0.0939 0.1330 0.1595 0.1659 0.0874 0.0903 0.2526 0.3681 0.3423 0.2930 0.6724 0.6749 0.6528 0.5041 0.4653 0.5458 1.3596 1.1132 1.0827 0.7016 0.6384 0.7310 1.0393 1.0819 0.7251 3.1886 3.1594 1.0052 1.6991 1.1610 1.1874 1.1411 0.9004 1.1255 1.3777 1.4539 1.3490 1.4894 1.3369 2.2983 6.9340 2.2289 1.4703 3.5927 3.7330 9.1845 2.0296 5.7904 2.1016 5.9775 5.5756 6.0173 6.0585 6.2112 6.2261 6.2840 6.4285 7.4656 7.6545 7.8415 8.4987 8.9550 6.1512 1.6574 3.5273 2.9604 1.6872 49.3871 5.4697 34.1031 5.0331 3.5249 5.4359 272.9129 25.3075 0.0264 12.4042 18.9316 167.2850 50.6833 42.9669 30.9673 86.0442 107.8485 51.1868 27.2105 14.9756 1.1496 31.6842 0.8832 19.9679 5.3483 3.6366 0.1686 6.3339 102.9876 11.7824 179.2497 27.1892 7.7463 3.7849 8.2676 2.8449 10.5904 8.5343 10.6984 3.6148 12.6816 23.2227 12.1016 16.0930 13.3074 21.1907 44.6945 30.2090 114.0385 77.3343 259.8768 107.8017 34.8550 7.7489 16.8585 2.8811 15.0019 29.3661 26.5891 7.0402 14.6676 58.0835 7.5450 19.2131 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.34 -0.14 -0.01 -0.14 0.00 0.10 -0.03 0.06 -0.14 0.01 -0.01 -0.09 0.00 0.00 -0.03 -0.05 -0.03 -0.05 -0.02 0.01 0.01 0.00 -0.01 -0.06 -0.06 0.06 0.11 -0.02 0.01 -0.03 0.02 -0.05 0.03 -0.08 0.08 0.14 -0.05 0.06 0.08 0.01 0.00 -0.05 0.01 0.00 -0.03 -0.10 -0.09 -0.08 0.03 -0.05 -0.13 -0.08 0.08 0.16 0.03 0.02 -0.45 0.00 0.28 -0.02 -0.11 0.12 0.22 -0.07 0.08 0.11 0.00 0.00 -0.07 0.04 -0.05 -0.17 0.44 -0.16 0.04 0.30 0.15 -0.15 -0.16 -0.03 -0.13 -0.01 0.00 0.08 -0.13 0.07 0.22 -0.02 -0.06 0.05 0.00 0.02 0.04 -0.01 -0.05 0.01 -0.07 0.00 0.11 0.06 -0.09 -0.11 -0.07 0.01 0.11 0.02 0.04 -0.08 0.06 -0.09 -0.13 0.00 -0.03 -0.02 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