Gaussian 09 GINC-KIMIK2080 CBGUSER 000278286 EM64L-G09RevD.01 25-Mar-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 140.09839999999997 0 1 AuxInfo=1/0/N:9,10,7,8,5,4,6,11,2,3,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1/rA:21O1NNC3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s2s4;s4;s6;s7;s8s9;s1s3s5;s5;s5;s7;s8;s9;s10;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10625.inp" -scrdir="/scratch/" chk=000278286.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000278286 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 7 7 8 8 9 9 10 11 6 18 19 11 20 21 5 6 7 11 12 13 8 9 14 10 15 10 16 17 1.2239 1.4107 1.0218 1.0108 1.3922 1.0039 1.0098 1.5011 1.4223 1.3994 1.5171 1.1085 1.1169 1.415 1.396 1.0896 1.3913 1.087 1.3996 1.0861 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 18 11 11 20 5 5 6 4 4 4 11 11 12 2 2 4 4 4 9 6 6 10 7 7 10 8 8 9 1 1 3 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 18 19 19 20 21 21 6 7 7 11 12 13 12 13 13 4 8 8 9 14 14 10 15 15 10 16 16 9 17 17 3 5 5 116.9023 115.9368 111.4034 122.6242 119.4123 116.0884 121.3126 119.5434 119.1335 110.3163 111.372 109.9613 111.9768 108.7222 104.2959 121.3481 119.1957 119.3177 121.1575 119.5933 119.2484 120.2381 119.8294 119.9287 119.6379 120.179 120.1827 120.5141 119.6844 119.8014 119.7804 123.2225 116.9828 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 19 19 20 20 21 21 6 6 6 7 7 7 5 5 7 7 5 5 6 6 4 4 12 12 13 13 2 2 4 4 4 4 14 14 6 6 15 15 7 7 16 16 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 6 6 6 6 11 11 11 11 5 5 5 5 5 5 6 6 6 6 7 7 7 7 11 11 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 4 8 4 8 1 5 1 5 11 12 13 11 12 13 2 8 2 8 9 14 9 14 1 3 1 3 1 3 10 15 10 15 10 16 10 16 9 17 9 17 8 17 8 17 -28.9746 155.3336 -163.5482 20.76 169.5231 -11.8053 5.7286 -175.5998 71.5907 -163.421 -48.3181 -109.5987 15.3896 130.4926 3.1656 178.8523 -175.6498 0.0369 -178.8623 0.8186 -0.0256 179.6553 -87.8773 93.501 147.4801 -31.1417 32.7764 -145.8454 175.5515 -3.7369 -0.2289 -179.5173 0.2033 179.9562 -179.4787 0.2741 0.4109 -179.7167 179.6986 -0.4291 -0.3966 179.7312 179.8505 -0.0217 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 108 126 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 21 21 21 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= 3741 NPrTT= 19176 LenC2= 3597 LenP2D= 12901. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 6.95D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00479 0.01126 0.01234 0.01532 0.01728 0.01798 0.01829 0.01866 0.02029 0.02081 0.02113 0.02123 0.02142 0.02154 0.03298 0.04654 0.05901 0.06572 0.10087 0.13802 0.15258 0.15664 0.15995 0.16000 0.16011 0.16024 0.16078 0.16461 0.21919 0.22110 0.22544 0.24318 0.24755 0.24991 0.25981 0.29757 0.31664 0.32230 0.32767 0.34820 0.34899 0.35168 0.35303 0.36696 0.40902 0.42302 0.43424 0.44342 0.44843 0.45347 0.45849 0.45978 0.46813 0.47008 0.47925 0.56226 0.77326 RFO step: Lambda=-1.40788075D-06. 1 2 3 0.00175843 0.00000276 0.00000000 0.00000206 0.00000141 0.00000141 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.40850 2.63653 1.94621 1.92334 2.60549 1.92353 1.92803 2.88780 2.71542 2.67174 2.90471 2.08740 2.09238 2.69751 2.67064 2.07554 2.66010 2.07396 2.67468 2.06869 2.07173 2.08853 2.06790 2.05532 2.12734 2.07178 2.08054 2.10249 2.09914 2.08031 1.97626 1.91074 1.91491 1.92552 1.85285 1.88056 2.10779 2.10616 2.06898 2.12810 2.07145 2.08327 2.11348 2.07610 2.09355 2.07228 2.10358 2.10720 2.10276 2.08465 2.09575 2.11992 2.12861 2.03452 -0.42357 2.74237 3.12364 0.00639 3.09252 -0.03163 0.04170 -3.08246 1.21606 -2.91069 -0.85036 -1.97951 0.17693 2.23725 -0.06123 3.05652 3.13376 -0.03168 -3.07027 0.04218 0.01804 3.13048 -1.43779 1.68627 2.69710 -0.46202 0.66426 -2.49486 3.13948 -0.01408 0.02170 -3.13186 0.00656 3.13189 -3.10569 0.01963 0.00286 3.13797 -3.12664 0.00847 -0.01712 3.13100 3.14078 0.00571 0.00028 0.00006 0.00002 0.00005 -0.00007 0.00002 -0.00004 -0.00012 -0.00031 -0.00004 0.00002 0.00001 -0.00005 -0.00004 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00006 0.00000 0.00006 -0.00041 0.00033 0.00008 -0.00027 0.00013 0.00000 0.00007 0.00004 0.00003 -0.00032 0.00029 0.00003 -0.00005 0.00001 0.00005 -0.00003 0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00011 -0.00006 -0.00005 0.00009 0.00009 0.00002 0.00002 0.00004 -0.00002 0.00002 -0.00003 -0.00009 -0.00009 0.00003 -0.00005 -0.00005 0.00007 0.00006 0.00006 0.00001 0.00001 -0.00002 -0.00003 0.00000 0.00000 0.00006 0.00012 0.00003 0.00009 -0.00006 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00052 0.00011 0.00007 0.00006 -0.00023 -0.00002 -0.00016 -0.00012 -0.00016 -0.00009 0.00022 0.00003 -0.00019 -0.00010 -0.00002 -0.00003 0.00001 -0.00002 -0.00009 -0.00004 -0.00004 0.00025 0.00015 -0.00020 -0.00023 0.00007 0.00026 -0.00056 0.00050 0.00010 -0.00092 0.00040 0.00009 -0.00001 -0.00023 0.00074 -0.00037 0.00038 -0.00002 -0.00006 0.00001 0.00005 -0.00001 0.00006 -0.00004 -0.00001 0.00001 0.00000 0.00002 -0.00003 0.00001 0.00019 -0.00031 0.00015 0.00149 0.00180 0.00108 0.00139 0.00211 -0.00001 0.00086 -0.00127 -0.00079 -0.00116 0.00003 0.00006 -0.00032 0.00087 0.00170 0.00140 0.00085 0.00055 -0.00109 -0.00103 -0.00028 -0.00022 -0.00104 0.00111 -0.00088 0.00126 -0.00162 0.00052 -0.00081 -0.00039 -0.00050 -0.00008 -0.00006 0.00016 -0.00012 0.00010 0.00017 -0.00002 -0.00026 -0.00045 0.00012 0.00030 -0.00010 0.00009 -0.00015 -0.00015 0.00002 0.00002 0.00000 0.00006 0.00009 0.00011 -0.00014 0.00000 -0.00004 -0.00004 0.00007 0.00004 0.00002 0.00004 -0.00005 0.00006 0.00005 0.00003 0.00002 -0.00015 -0.00024 0.00029 -0.00013 -0.00004 0.00011 0.00005 -0.00002 -0.00005 0.00043 -0.00014 -0.00023 -0.00021 0.00008 0.00005 -0.00012 0.00008 0.00004 0.00004 -0.00012 0.00007 0.00003 -0.00008 0.00005 0.00000 0.00003 -0.00002 -0.00006 0.00005 0.00002 0.00006 0.00022 -0.00027 -0.00023 -0.00036 -0.00004 -0.00017 -0.00059 -0.00090 0.00014 -0.00016 -0.00043 -0.00050 -0.00065 -0.00080 -0.00087 -0.00102 -0.00047 -0.00035 -0.00011 0.00002 0.00046 0.00027 0.00010 -0.00009 0.00230 0.00260 0.00232 0.00262 0.00232 0.00262 0.00014 0.00021 0.00002 0.00009 -0.00025 -0.00006 -0.00005 0.00014 -0.00017 0.00017 -0.00024 0.00011 0.00029 -0.00006 0.00009 -0.00026 0.00037 -0.00004 0.00008 0.00009 -0.00022 0.00003 -0.00007 -0.00001 -0.00031 -0.00008 0.00017 0.00000 -0.00012 -0.00006 0.00000 0.00001 -0.00004 0.00003 -0.00004 -0.00001 -0.00001 0.00008 -0.00009 0.00008 -0.00036 0.00003 0.00037 -0.00052 0.00049 0.00006 -0.00049 0.00026 -0.00015 -0.00022 -0.00015 0.00079 -0.00049 0.00047 0.00002 -0.00002 -0.00011 0.00013 0.00002 -0.00003 0.00001 -0.00001 0.00004 -0.00002 -0.00005 0.00002 0.00003 0.00025 -0.00009 -0.00012 0.00126 0.00145 0.00104 0.00122 0.00152 -0.00091 0.00100 -0.00143 -0.00122 -0.00166 -0.00062 -0.00074 -0.00118 -0.00015 0.00122 0.00105 0.00074 0.00056 -0.00063 -0.00076 -0.00018 -0.00031 0.00126 0.00371 0.00144 0.00388 0.00070 0.00314 -0.00067 -0.00018 -0.00048 0.00001 -0.00031 0.00010 -0.00017 0.00024 -0.00001 0.00015 -0.00050 -0.00034 0.00040 0.00024 -0.00001 -0.00017 2.40886 2.63649 1.94629 1.92343 2.60527 1.92356 1.92796 2.88780 2.71511 2.67166 2.90488 2.08740 2.09226 2.69745 2.67064 2.07555 2.66006 2.07399 2.67464 2.06868 2.07172 2.08861 2.06781 2.05540 2.12698 2.07181 2.08091 2.10197 2.09963 2.08037 1.97577 1.91100 1.91476 1.92530 1.85270 1.88135 2.10730 2.10663 2.06900 2.12808 2.07134 2.08339 2.11350 2.07607 2.09356 2.07227 2.10362 2.10718 2.10271 2.08467 2.09578 2.12016 2.12852 2.03440 -0.42231 2.74382 3.12467 0.00762 3.09404 -0.03254 0.04270 -3.08389 1.21484 -2.91235 -0.85099 -1.98025 0.17574 2.23711 -0.06001 3.05757 3.13450 -0.03111 -3.07089 0.04142 0.01786 3.13017 -1.43653 1.68998 2.69854 -0.45814 0.66496 -2.49171 3.13881 -0.01427 0.02122 -3.13185 0.00625 3.13199 -3.10586 0.01987 0.00285 3.13812 -3.12714 0.00813 -0.01671 3.13124 3.14077 0.00554 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000405 0.000095 0.006018 0.001759 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.496093e-06 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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 7 7 8 8 9 9 10 11 6 18 19 11 20 21 5 6 7 11 12 13 8 9 14 10 15 10 16 17 1.2745 1.3952 1.0299 1.0178 1.3788 1.0179 1.0203 1.5282 1.4369 1.4138 1.5371 1.1046 1.1072 1.4275 1.4132 1.0983 1.4077 1.0975 1.4154 1.0947 1.0963 -DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 18 11 11 20 5 5 6 4 4 4 11 11 12 2 2 4 4 4 9 6 6 10 7 7 10 8 8 9 1 1 3 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 18 19 19 20 21 21 6 7 7 11 12 13 12 13 13 4 8 8 9 14 14 10 15 15 10 16 16 9 17 17 3 5 5 119.6637 118.4819 117.7614 121.8878 118.7044 119.2064 120.4636 120.272 119.1932 113.2312 109.4771 109.7162 110.3243 106.1606 107.7479 120.7677 120.6741 118.5439 121.9313 118.6855 119.3624 121.0935 118.9515 119.9515 118.733 120.5265 120.7338 120.4794 119.4418 120.0778 121.4622 121.9605 116.5695 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-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 = 0.0001|-DE/DX = -0.0001|-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 18 18 19 19 20 20 21 21 6 6 6 7 7 7 5 5 7 7 5 5 6 6 4 4 12 12 13 13 2 2 4 4 4 4 14 14 6 6 15 15 7 7 16 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 6 6 6 6 11 11 11 11 5 5 5 5 5 5 6 6 6 6 7 7 7 7 11 11 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 4 8 4 8 1 5 1 5 11 12 13 11 12 13 2 8 2 8 9 14 9 14 1 3 1 3 1 3 10 15 10 15 10 16 10 16 9 17 9 17 8 17 8 -24.2688 157.1262 178.9712 0.3662 177.1886 -1.8125 2.3891 -176.612 69.6748 -166.7704 -48.7223 -113.4176 10.1371 128.1852 -3.5084 175.1258 179.551 -1.8148 -175.9133 2.4168 1.0334 179.3635 -82.3793 96.6164 154.5325 -26.4718 38.0596 -142.9447 179.879 -0.8069 1.2435 -179.4424 0.3761 179.4439 -177.943 1.1248 0.1638 179.7926 -179.1435 0.4853 -0.9807 179.3928 179.9535 -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 = -0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.09839999999997 AuxInfo=1/0/N:9,10,7,8,5,4,6,11,2,3,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1/rA:21O1NNC3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s2s4;s4;s6;s7;s8s9;s1s3s5;s5;s5;s7;s8;s9;s10;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.997461 0.000000 2.264631 4.516171 0.000000 3.203300 2.469885 3.295925 0.000000 2.415378 2.938130 2.481227 1.501142 0.000000 3.410235 1.410653 4.200258 1.422271 2.548620 0.000000 4.395869 3.732763 3.847683 1.399429 2.506693 2.432953 0.000000 4.704810 2.437088 5.313151 2.448638 3.835802 1.414972 2.796445 0.000000 5.450716 4.223006 5.031271 2.434948 3.800412 2.814563 1.396047 2.423214 0.000000 5.572141 3.711265 5.655524 2.812294 4.313040 2.433224 2.416675 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21 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|13 H 1S|2S|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 1.13241 0.85931 0.96686 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0.18375 0.49431 0.17759 0.7849 2.3999 -0.4811 2.5704 -61.6394 -60.3165 -64.8636 9.9375 3.2692 3.2136 0.6337 1.9567 -2.5904 9.9375 3.2692 3.2136 -19.8810 38.9539 -26.0743 -14.7447 42.9529 -29.1228 2.7744 10.5492 -16.2142 -9.6105 -1407.2618 -597.5780 -220.6282 165.6069 -75.7534 114.7593 15.3403 -53.0529 -27.8309 -353.9182 -272.5469 -144.9347 -24.8441 0.2805 36.7614 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.09839999999997 AuxInfo=1/0/N:9,10,7,8,5,4,6,11,2,3,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1/rA:21O1NNC3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s2s4;s4;s6;s7;s8s9;s1s3s5;s5;s5;s7;s8;s9;s10;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.870738 0.000000 2.315117 4.459494 0.000000 3.264966 2.462216 3.389744 0.000000 2.461932 2.928829 2.481844 1.528159 0.000000 3.426871 1.395192 4.289581 1.436938 2.574225 0.000000 4.508010 3.739889 4.023199 1.413824 2.551952 2.458764 0.000000 4.763701 2.452802 5.474202 2.462249 3.869482 1.427462 2.808972 0.000000 5.589270 4.257941 5.265427 2.471784 3.864289 2.862781 1.413240 2.450714 0.000000 5.683751 3.741792 5.880149 2.841739 4.367746 2.468725 2.433870 1.407665 1.415379 0.000000 1.274522 3.202608 1.378766 2.559493 1.537105 3.241979 3.600461 4.572617 4.833489 5.220338 0.000000 3.316756 3.998849 2.597218 2.163583 1.104605 3.467031 2.622940 4.612105 4.027448 4.832591 2.182273 0.000000 2.615228 2.778658 3.287288 2.168619 1.107240 2.799136 3.314538 4.140050 4.513810 4.829406 2.129808 1.786557 0.000000 4.872718 4.624350 3.896913 2.167015 2.735095 3.449458 1.098327 3.907073 2.173880 3.429229 3.767814 2.349011 3.579196 0.000000 5.281078 2.681260 6.293950 3.455101 4.750462 2.181477 3.906451 1.097490 3.443756 2.174543 5.318510 5.584417 4.882882 5.004562 0.000000 6.557449 5.352639 5.964932 3.460363 4.734010 3.957470 2.183403 3.445279 1.094701 2.187540 5.707565 4.703051 5.428724 2.507933 4.351123 0.000000 6.705084 4.618742 6.916478 3.938004 5.463683 3.455750 3.432010 2.168075 2.181868 1.096314 6.289828 5.906780 5.898957 4.340924 2.494501 2.524290 0.000000 1.928419 1.029891 3.815929 2.698184 2.631318 2.104638 4.086732 3.356513 4.855020 4.550237 2.512111 3.732208 2.442184 4.808709 3.664071 5.934129 5.491544 0.000000 3.625133 1.017790 5.372375 3.372696 3.945911 2.082502 4.538952 2.629975 4.822562 4.031074 4.138102 5.011533 3.730522 5.498532 2.420107 5.902103 4.731007 1.753017 0.000000 3.235879 5.021767 1.017888 3.454898 2.653786 4.592611 3.740072 5.667618 5.001612 5.837329 2.102341 2.374266 3.587277 3.358678 6.593282 5.550010 6.854746 4.516579 5.977154 0.000000 2.541627 4.998428 1.020272 4.255004 3.417868 4.981778 4.912939 6.133677 6.071658 6.600946 2.072007 3.609174 4.133954 4.826654 6.866071 6.764634 7.599956 4.265972 5.821492 1.757999 0.000000 2.0074760 0.7870037 0.6159819 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= 128 128 128 128 129 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 3741 NPrTT= 19176 LenC2= 3586 LenP2D= 12823. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 7.11D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -494.715950006443 -494.716293014526 -0.000343008083 -494.879539323832 -0.163246309305 -494.859898140892 0.019641182940 -494.949998528453 -0.090100387561 -494.960810313827 -0.010811785374 -494.961203829375 -0.000393515548 -494.961326978151 -0.000123148776 -494.961330150464 -0.000003172313 -494.961300808520 0.000029341944 -494.961300858500 -0.000000049980 -494.961300976639 -0.000000118139 -494.961301005510 -0.000000028871 -494.961301010458 -0.000000004948 -494.961301010862 -0.000000000404 -494.961301010890 -0.000000000028 -494.961301010890 0.000000000000 -494.961301011 17 4.929911784107e+02 -2.329661334008e+03 7.540415908640e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 402653184 MDV= 366325463 LenX= 366325463 LenY= 366308122 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.08801754e-01 9.44203623e-01 -1.89261072e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.007610893 -0.064594171 -0.024440192 0.007232698 0.008740234 -0.002310381 -0.007155973 -0.001624780 0.003449811 -0.002684834 0.000570529 0.002117713 0.002633807 -0.004954403 0.019518685 0.000764715 -0.014678137 0.001358395 0.001180451 0.004371331 -0.000174920 0.001360158 -0.003474210 0.000079762 -0.005353064 0.011365508 0.000081447 -0.009563814 0.003335631 -0.004929082 0.009087965 0.053807442 0.018078349 -0.000549123 0.001440555 -0.005715118 0.002673341 0.001627496 -0.006948573 0.003264075 0.003107330 0.003208746 -0.002648502 -0.005593803 -0.002551264 -0.002647506 0.005675604 0.000507277 -0.003789750 0.000637796 -0.001812440 0.006817688 0.000938748 0.003275115 -0.009124201 -0.006752007 -0.003501740 -0.004907196 0.011914680 0.007558062 0.005798171 -0.005861372 -0.006849652 0.064594171 0.012634650 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -494.970558096871 -494.970574793735 -0.000016696864 -494.970574085734 0.000000708001 -494.970574915231 -0.000000829497 -494.970574950714 -0.000000035483 -494.970574955214 -0.000000004499 -494.970574955474 -0.000000000260 -494.970574955517 -0.000000000043 -494.970574955520 -0.000000000003 -494.970574956 9 4.924865412586e+02 -2.316533078947e+03 7.478660996539e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 402653184 MDV= 366325463 LenX= 366325463 LenY= 366308122 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= 8515 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 O O O O O O O O O O O O O O O O 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 -18.744442 -14.034280 -13.984605 -10.016254 -9.939286 -9.916012 -9.906630 -9.897129 -9.894845 -9.889927 -9.886279 -0.955360 -0.839119 -0.825319 -0.751839 -0.706235 -0.651317 -0.632432 -0.556485 -0.542146 -0.522033 -0.500580 -0.461383 -0.455906 -0.424966 -0.419803 -0.393682 -0.381176 -0.370110 -0.359238 -0.347413 -0.338539 -0.320596 -0.302408 -0.289869 -0.258836 -0.240990 -0.223952 -0.206653 -0.160640 -0.038851 -0.020433 -0.009990 0.043894 0.085536 0.090449 0.101794 0.115576 0.128931 0.140966 0.141138 0.148149 0.159083 0.168325 0.173498 0.192780 0.217772 0.233179 0.235113 0.241667 0.269205 0.279091 0.292425 0.296426 0.314499 0.326116 0.346734 0.349742 0.359205 0.374560 0.375969 0.382504 0.392300 0.405219 0.409913 0.417742 0.424991 0.428119 0.445624 0.459534 0.470514 0.484697 0.488318 0.507019 0.518348 0.551026 0.562481 0.597628 0.623839 0.632667 0.649637 0.688357 0.705175 0.712221 0.732315 0.776839 0.811522 0.850821 0.880904 0.896672 0.919132 0.935276 0.947566 0.966404 1.002802 1.009555 1.052379 1.071281 1.113982 1.140874 1.154703 1.182633 1.199489 1.288744 1.292496 1.394729 1.438533 1.491058 1.653801 22.286249 22.460408 22.556516 22.590994 22.634592 22.675040 22.693102 22.790563 31.430059 31.530012 41.535841 29.117815 22.045991 22.046403 15.958972 15.956841 15.955401 15.955610 15.955373 15.956323 15.955106 15.956193 2.477205 2.138757 1.814494 1.583414 1.505992 1.656008 1.657800 1.649715 1.445246 1.533692 1.358510 1.233740 1.341654 1.403395 1.526596 1.261645 1.356136 1.315678 1.886646 1.498659 1.505282 1.101811 1.426904 1.447927 1.252406 2.005244 1.910636 1.585909 1.502143 1.918751 1.646588 1.524116 1.298825 1.323056 1.286234 1.295226 1.617224 1.422591 1.133040 1.325749 1.365356 1.288791 1.267102 1.463208 1.380838 1.520120 1.102489 1.502223 1.168974 1.142442 1.285259 1.210302 1.313202 1.401526 1.937940 1.798957 1.862935 1.744372 1.746960 1.761776 1.561061 2.353637 1.707757 1.922150 1.926891 2.153982 1.932207 2.195960 2.410568 1.810378 2.170400 2.711904 2.170707 2.074846 1.827957 2.234023 1.940103 1.861059 3.146705 2.093415 2.654018 2.522831 2.349851 2.472721 2.657967 2.765541 2.777795 2.867886 3.133315 2.927850 3.038481 2.975954 2.930815 2.965221 2.859887 2.872965 2.731220 2.799626 2.773412 2.827176 2.806058 2.643060 2.738437 3.054134 3.097973 3.155661 3.333667 5.113564 57.412907 57.400456 57.407329 57.405927 57.398607 57.393483 57.392088 57.381643 80.073712 80.071048 105.846464 4.924865412586D+02 PT802.100S 2018-03-25T15:23:37.000+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 O N N C C C C C C C C H H H H H H H H H H -0.252010 -0.651779 -0.601145 0.378076 -0.706851 0.225129 -0.407920 -0.390571 -0.270107 -0.220904 0.243858 0.233552 0.258064 0.223555 0.223708 0.227192 0.225113 0.337605 0.282114 0.315217 0.328106 0.00000 -9.91601 -9.90663 -9.89713 -9.89484 -9.88993 -9.88628 -0.95536 -0.83912 -0.82532 -0.75184 -0.70623 -0.65132 -0.63243 -0.55648 -0.54215 -0.52203 -0.50058 -0.46138 -0.45591 -0.42497 -0.41980 -0.39368 -0.38118 -0.37011 -0.35924 -0.34741 -0.33854 -0.32060 -0.30241 -0.28987 -0.25884 -0.24099 -0.22395 -0.20665 -0.16064 -0.03885 -0.02043 -0.00999 0.04389 0.08554 0.09045 0.10179 0.11558 0.12893 0.14097 0.14114 0.14815 0.15908 0.16832 0.17350 0.19278 0.21777 0.23318 0.23511 0.24167 0.26921 0.27909 0.29242 0.29643 0.31450 0.32612 0.34673 0.34974 0.35921 0.37456 0.37597 0.38250 0.39230 0.40522 0.40991 0.41774 0.42499 0.42812 0.44562 0.45953 0.47051 0.48470 0.48832 0.50702 0.51835 0.55103 0.56248 0.59763 0.62384 0.63267 0.64964 0.68836 0.70517 0.71222 0.73232 0.77684 0.81152 0.85082 0.88090 0.89667 0.91913 0.93528 0.94757 0.96640 1.00280 1.00956 1.05238 1.07128 1.11398 1.14087 1.15470 1.18263 1.19949 1.28874 1.29250 1.39473 1.43853 1.49106 1.65380 22.28625 22.46041 22.55652 22.59099 22.63459 22.67504 22.69310 22.79056 31.43006 31.53001 41.53584 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.74444 -14.03428 -13.98460 -10.01625 -9.93929 -9.91601 -9.90663 -9.89713 -9.89484 -9.88993 -9.88628 -0.95536 -0.83912 -0.82532 -0.75184 -0.70623 -0.65132 -0.63243 -0.55648 -0.54215 -0.52203 -0.50058 -0.46138 -0.45591 -0.42497 -0.41980 -0.39368 -0.38118 -0.37011 -0.35924 -0.34741 -0.33854 -0.32060 -0.30241 -0.28987 -0.25884 -0.24099 -0.22395 -0.20665 -0.16064 -0.03885 -0.02043 -0.00999 0.04389 0.08554 0.09045 0.10179 0.11558 0.12893 0.14097 0.14114 0.14815 0.15908 0.16832 0.17350 0.19278 0.21777 0.23318 0.23511 0.24167 0.26921 0.27909 0.29242 0.29643 0.31450 0.32612 0.34673 0.34974 0.35921 0.37456 0.37597 0.38250 0.39230 0.40522 0.40991 0.41774 0.42499 0.42812 0.44562 0.45953 0.47051 0.48470 0.48832 0.50702 0.51835 0.55103 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1S 2S 21 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|13 H 1S|2S|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 1.13249 0.85925 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0.49240 0.18401 0.48741 0.17699 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O N N C C C C C C C C H H H H H H H H H H -0.296375 -0.690221 -0.592983 0.361056 -0.686984 0.269775 -0.396724 -0.390635 -0.275017 -0.215902 0.262039 0.216393 0.260465 0.212880 0.212079 0.222379 0.219597 0.360271 0.288712 0.323595 0.335603 0.00000 5.32914302e-01 8.92000246e-01 3.89360052e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3545 2.2672 0.0990 2.6429 -58.0621 -59.8485 -66.1239 11.9359 3.4021 2.8551 3.2828 1.4963 -4.7791 11.9359 3.4021 2.8551 -2.5893 33.6774 -23.5816 -18.6362 46.2328 -26.5689 3.0939 10.8814 -11.2340 -7.0012 -1420.6338 -581.9732 -213.1891 196.5608 -74.8161 143.7128 -1.1668 -54.6765 -40.2711 -366.1042 -291.2393 -145.5573 -21.4217 -0.1155 41.6535 0 -494.970575 8.132E-9 8.023E-5 2.4406469,1.1124804,-3.5531273,8.8740144,2.5294011,2.1227092 C01 [X(C8H10N2O1)] 0.5329143 0.8920002 0.038936 @ -0.000006201 -0.000277077 -0.000054870 0.000205100 0.000041778 0.000040530 0.000076016 -0.000020300 0.000041366 -0.000059784 -0.000079150 -0.000022470 0.000005958 -0.000058787 0.000223102 -0.000030312 0.000125701 -0.000025131 -0.000055488 -0.000025130 -0.000043549 0.000043769 0.000103378 0.000015404 0.000000680 -0.000027669 0.000019280 -0.000007436 -0.000012203 -0.000000232 -0.000119501 0.000278348 -0.000197641 0.000028520 0.000053533 -0.000063920 -0.000025749 -0.000005416 -0.000089155 0.000009546 -0.000014004 0.000018498 -0.000003876 -0.000017817 -0.000002510 0.000001307 -0.000004764 -0.000013776 0.000008818 -0.000000647 -0.000003781 0.000021537 -0.000004506 0.000107328 -0.000023682 -0.000024391 -0.000043522 -0.000042646 -0.000005083 0.000059606 -0.000026576 -0.000025795 0.000035443 140.09839999999997 AuxInfo=1/0/N:9,10,7,8,5,4,6,11,2,3,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1/rA:21O1NNC3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s2s4;s4;s6;s7;s8s9;s1s3s5;s5;s5;s7;s8;s9;s10;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000278286 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C8H10N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 140.09839999999997 0 1 AuxInfo=1/0/N:9,10,7,8,5,4,6,11,2,3,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1/rA:21O1NNC3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s2s4;s4;s6;s7;s8s9;s1s3s5;s5;s5;s7;s8;s9;s10;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11155.inp" -scrdir="/scratch/" chk=000278286-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000278286 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000263 0.000086 0.009145 0.003273 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.172061e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 581.2099066978 130 304 130 40 40 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 21 21 21 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 0 140.09839999999997 AuxInfo=1/0/N:9,10,7,8,5,4,6,11,2,3,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1/rA:21O1NNC3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s2s4;s4;s6;s7;s8s9;s1s3s5;s5;s5;s7;s8;s9;s10;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.870738 0.000000 2.315116 4.459493 0.000000 3.264965 2.462216 3.389744 0.000000 2.461932 2.928829 2.481844 1.528159 0.000000 3.426870 1.395192 4.289580 1.436938 2.574224 0.000000 4.508009 3.739888 4.023199 1.413824 2.551951 2.458764 0.000000 4.763700 2.452802 5.474201 2.462249 3.869481 1.427462 2.808971 0.000000 5.589270 4.257941 5.265426 2.471784 3.864288 2.862781 1.413240 2.450714 0.000000 5.683751 3.741792 5.880149 2.841740 4.367746 2.468726 2.433870 1.407665 1.415380 0.000000 1.274521 3.202607 1.378766 2.559493 1.537105 3.241978 3.600460 4.572616 4.833488 5.220338 0.000000 3.316756 3.998849 2.597217 2.163582 1.104605 3.467031 2.622940 4.612104 4.027447 4.832592 2.182273 0.000000 2.615228 2.778658 3.287288 2.168619 1.107241 2.799136 3.314538 4.140050 4.513810 4.829407 2.129808 1.786557 0.000000 4.872717 4.624350 3.896913 2.167015 2.735094 3.449458 1.098328 3.907072 2.173880 3.429230 3.767813 2.349011 3.579196 0.000000 5.281078 2.681260 6.293949 3.455101 4.750462 2.181477 3.906451 1.097491 3.443756 2.174543 5.318510 5.584417 4.882882 5.004562 0.000000 6.557449 5.352639 5.964932 3.460363 4.734010 3.957471 2.183404 3.445279 1.094701 2.187540 5.707565 4.703051 5.428724 2.507933 4.351123 0.000000 6.705083 4.618741 6.916477 3.938004 5.463682 3.455750 3.432010 2.168075 2.181868 1.096313 6.289828 5.906779 5.898957 4.340924 2.494501 2.524290 0.000000 1.928419 1.029891 3.815928 2.698183 2.631318 2.104638 4.086731 3.356513 4.855020 4.550237 2.512110 3.732207 2.442184 4.808708 3.664071 5.934129 5.491544 0.000000 3.625133 1.017790 5.372375 3.372696 3.945911 2.082501 4.538951 2.629975 4.822562 4.031074 4.138101 5.011533 3.730521 5.498531 2.420107 5.902102 4.731006 1.753017 0.000000 3.235879 5.021767 1.017888 3.454898 2.653787 4.592611 3.740072 5.667618 5.001613 5.837330 2.102341 2.374266 3.587278 3.358678 6.593283 5.550011 6.854746 4.516578 5.977154 0.000000 2.541627 4.998427 1.020271 4.255003 3.417867 4.981777 4.912938 6.133676 6.071658 6.600946 2.072007 3.609173 4.133954 4.826653 6.866071 6.764634 7.599956 4.265971 5.821491 1.757998 0.000000 C8H10N2O 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 0 140.09839999999997 AuxInfo=1/0/N:9,10,7,8,5,4,6,11,2,3,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1/rA:21O1NNC3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s2s4;s4;s6;s7;s8s9;s1s3s5;s5;s5;s7;s8;s9;s10;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 2.0074765 0.7870038 0.6159820 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= 3741 NPrTT= 19176 LenC2= 3586 LenP2D= 12823. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 7.11D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -494.731222606572 -494.691864714786 0.039357891786 -494.865286766662 -0.173422051877 -494.935900671611 -0.070613904949 -494.968017741220 -0.032117069609 -494.970178910899 -0.002161169679 -494.970456013497 -0.000277102598 -494.970520208554 -0.000064195056 -494.970522646714 -0.000002438160 -494.970544422809 -0.000021776095 -494.970544511031 -0.000000088222 -494.970544622635 -0.000000111604 -494.970544702930 -0.000000080295 -494.970544725538 -0.000000022608 -494.970544726057 -0.000000000519 -494.970544726057 0.000000000000 -494.970544726066 -0.000000000009 -494.970544726 17 4.924867997549e+02 -2.316533696734e+03 7.478664455553e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37451918. IVT= 71068 IEndB= 71068 NGot= 402653184 MDV= 366325247 LenX= 366325247 LenY= 366307906 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= 8515 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 402652840 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37387139. 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 5.45D-15 1.52D-09 XBig12= 2.79D+02 9.19D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 5.45D-15 1.52D-09 XBig12= 6.65D+01 1.61D+00. 63 vectors produced by pass 2 Test12= 5.45D-15 1.52D-09 XBig12= 2.91D-01 6.43D-02. 63 vectors produced by pass 3 Test12= 5.45D-15 1.52D-09 XBig12= 1.14D-04 9.72D-04. 38 vectors produced by pass 4 Test12= 5.45D-15 1.52D-09 XBig12= 1.70D-08 1.52D-05. 4 vectors produced by pass 5 Test12= 5.45D-15 1.52D-09 XBig12= 1.69D-12 2.14D-07. 2 vectors produced by pass 6 Test12= 5.45D-15 1.52D-09 XBig12= 7.07D-16 2.89D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 296 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 126.402 -4.243 118.991 -8.230 -1.241 58.698 221.122 -23.369 266.872 -26.363 -3.420 92.800 (Enter /mnt/data/applications/G09/g09/l716.exe) PT615.700S 2018-03-25T15:26:18.000+02:00 -18.74444 -14.03427 -13.98461 -10.01625 -9.93928 -9.91601 -9.90662 -9.89712 -9.89483 -9.88992 -9.88626 -0.95536 -0.83912 -0.82532 -0.75183 -0.70623 -0.65131 -0.63243 -0.55648 -0.54214 -0.52203 -0.50058 -0.46138 -0.45590 -0.42496 -0.41980 -0.39368 -0.38117 -0.37011 -0.35924 -0.34741 -0.33854 -0.32058 -0.30240 -0.28986 -0.25883 -0.24099 -0.22395 -0.20665 -0.16064 -0.03884 -0.02043 -0.00999 0.04390 0.08554 0.09046 0.10183 0.11558 0.12893 0.14096 0.14113 0.14816 0.15910 0.16833 0.17349 0.19279 0.21778 0.23322 0.23510 0.24165 0.26927 0.27915 0.29243 0.29642 0.31461 0.32614 0.34673 0.34974 0.35922 0.37458 0.37596 0.38250 0.39231 0.40521 0.41004 0.41772 0.42505 0.42818 0.44566 0.45954 0.47047 0.48470 0.48837 0.50703 0.51835 0.55106 0.56249 0.59760 0.62384 0.63268 0.64960 0.68838 0.70518 0.71218 0.73230 0.77687 0.81152 0.85081 0.88091 0.89668 0.91914 0.93528 0.94756 0.96644 1.00279 1.00954 1.05243 1.07126 1.11400 1.14088 1.15471 1.18259 1.19948 1.28878 1.29249 1.39477 1.43853 1.49104 1.65381 22.28626 22.46042 22.55653 22.59101 22.63460 22.67505 22.69311 22.79058 31.43007 31.53001 41.53584 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 O N N C C C C C C C C H H H H H H H H H H -0.296406 -0.690160 -0.593036 0.361237 -0.687195 0.269623 -0.396757 -0.390582 -0.275026 -0.215914 0.262203 0.216400 0.260496 0.212876 0.212069 0.222389 0.219607 0.360267 0.288714 0.323593 0.335604 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O N N C C C C C C C C -0.296406 -0.041179 0.066161 0.361237 -0.210299 0.269623 -0.183882 -0.178514 -0.052637 0.003693 0.262203 0.00000 -3.61603662e-01 -9.55261925e-01 -1.94638477e-01 1.26402260e+02 -4.24268960e+00 1.18990987e+02 -8.23019642e+00 -1.24118886e+00 5.86978403e+01 -13.8964 -9.4236 -6.9508 -0.0005 -0.0003 0.0002 44.8431 77.8432 133.5724 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 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 44.8171 77.8369 133.5608 199.6917 255.6929 279.5988 406.2871 409.2005 443.1510 461.5793 489.0555 515.8399 521.6966 547.3816 570.7977 618.3726 690.4845 695.6382 721.1074 748.7433 780.0421 836.9928 861.6409 866.5723 921.3296 934.0715 963.6011 1032.0092 1049.3294 1072.9834 1141.2113 1165.1050 1171.4986 1192.0108 1281.3851 1303.1208 1325.2903 1367.7228 1396.5359 1452.4504 1455.8780 1499.0077 1579.2815 1585.1045 1617.1832 1636.1519 1679.6517 2990.5151 3059.5812 3104.2334 3113.4268 3136.1432 3161.4291 3361.0901 3519.6006 3624.5637 3674.4800 4.5765 4.9503 4.3760 5.2555 3.8787 4.5713 3.1775 2.1678 2.3036 1.2610 1.8347 1.8288 2.7302 3.0324 4.0448 1.6838 1.3129 2.6499 2.6521 1.4411 4.0943 1.6127 3.7440 3.4908 1.6179 1.6864 1.3075 2.2375 1.7740 1.7123 1.2873 1.1573 1.0549 2.9611 1.3626 1.6510 1.9442 3.8424 5.7548 2.1060 1.2758 2.9883 2.5250 5.1464 2.3279 2.9011 1.2285 1.0600 1.1016 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