Gaussian 09 GINC-KIMIK2033 CBGUSER 000229857 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 126.0917 0 1 AuxInfo=1/0/N:9,7,10,3,4,6,5,8,2,1/E:(4,5)/CRV:1.3,2.3,3.3,6.3,7.3,8.3/rA:19ONCCC3C3C3C3C3C3HHHHHHHHH/rB:;s2;s2s3;s2;s5;s5;s1s6;s7;s8s9;s3;s3;s4;s4;s6;s7;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11452.inp" -scrdir="/scratch/" chk=000229857.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 000229857 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 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 0 2 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 9 9 10 8 19 3 4 5 4 11 12 13 14 6 7 8 15 9 16 10 10 17 18 1.3743 0.9884 1.492 1.4914 1.432 1.5169 1.0948 1.0917 1.0921 1.0949 1.4025 1.4123 1.4016 1.0865 1.3939 1.0865 1.4026 1.3987 1.0911 1.0827 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 3 4 2 2 4 4 11 2 2 3 3 13 2 2 6 5 5 8 5 5 9 1 1 6 7 7 10 8 8 9 1 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 19 5 5 11 12 11 12 12 13 14 13 14 14 6 7 7 8 15 15 9 16 16 6 10 10 10 17 17 9 18 18 112.1556 121.0138 121.1413 115.0607 120.9357 120.3811 120.261 111.6251 120.9251 115.0622 120.2829 120.4097 111.582 119.6783 119.2965 120.7239 117.7366 122.1269 120.1171 119.6303 119.8814 120.4728 114.9703 122.1817 122.8456 121.1495 119.5658 119.2845 117.9052 121.3492 120.7452 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 5 5 5 5 3 3 4 4 11 11 12 12 2 2 7 7 2 2 6 6 5 5 15 15 5 5 16 16 1 1 6 6 7 7 17 17 1 1 2 2 2 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 8 8 3 3 4 4 5 5 5 5 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 6 10 11 12 13 14 6 7 6 7 13 14 13 14 8 15 8 15 9 16 9 16 1 10 1 10 10 17 10 17 9 18 9 18 8 18 8 18 179.246 -1.3023 137.2007 -1.7854 1.5359 -137.3591 127.021 -59.2362 54.1852 -132.072 -146.7927 -0.0059 -0.0069 146.78 172.6377 -5.7586 -1.0141 -179.4103 -172.6715 5.9031 1.0042 179.5789 -179.8247 0.7277 -1.3948 179.1576 -0.6709 179.479 -179.2369 0.9129 -179.815 0.433 -0.4066 179.8414 0.3693 -179.8771 -179.7801 -0.0265 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 99 114 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 19 19 19 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= 3081 NPrTT= 15813 LenC2= 2958 LenP2D= 10790. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 6.77D-04 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01051 0.01705 0.01947 0.02020 0.02053 0.02056 0.02062 0.02069 0.02082 0.02102 0.02120 0.02141 0.02211 0.03385 0.04329 0.04973 0.07918 0.11427 0.12150 0.15350 0.15999 0.16003 0.16022 0.16060 0.17612 0.18244 0.22088 0.23415 0.24301 0.24939 0.25739 0.28180 0.30273 0.31520 0.34182 0.34264 0.34584 0.34653 0.34742 0.35255 0.35395 0.36676 0.39144 0.40942 0.42075 0.44840 0.45241 0.46756 0.48314 0.50230 0.51437 RFO step: Lambda=-1.41028167D-07. 1 2 0.00027486 0.00000010 0.00000120 0.00000120 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.66263 1.86914 2.81625 2.81467 2.68552 2.89577 2.06855 2.07572 2.07579 2.06845 2.67869 2.69063 2.66374 2.06723 2.66204 2.06898 2.67728 2.67212 2.07073 2.07319 1.92865 2.14981 2.15103 2.02382 2.05803 2.09270 2.04256 2.01364 2.05671 2.02416 2.04308 2.09313 2.01324 2.09232 2.09434 2.09381 2.08444 2.11364 2.08504 2.08583 2.08834 2.10895 2.03048 2.13498 2.11772 2.11561 2.08554 2.08204 2.06895 2.10866 2.10557 3.13347 -0.01050 2.37492 -0.11863 0.11518 -2.37615 2.25049 -0.97018 0.92660 -2.29408 -2.58517 -0.00063 -0.00152 2.58301 3.06070 -0.06831 -0.00184 -3.13085 -3.06183 0.06747 0.00061 3.12991 3.14079 0.00155 -0.01318 3.13077 0.00094 3.14082 -3.12820 0.01167 -3.13912 0.00152 -0.00003 3.14062 -0.00124 3.14130 -3.14111 0.00142 0.00005 0.00001 -0.00002 -0.00002 -0.00004 -0.00010 0.00002 0.00003 0.00002 0.00002 -0.00002 0.00006 0.00002 0.00005 0.00005 0.00002 0.00006 0.00001 0.00001 0.00008 -0.00006 0.00003 0.00003 0.00000 0.00003 -0.00001 0.00003 -0.00003 0.00003 0.00000 0.00002 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00006 -0.00002 -0.00004 -0.00002 0.00000 0.00002 0.00004 0.00003 -0.00007 -0.00001 0.00002 -0.00001 0.00005 -0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00004 0.00000 0.00000 -0.00004 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00002 -0.00020 -0.00021 -0.00005 -0.00031 0.00010 0.00009 0.00009 0.00009 -0.00006 0.00005 0.00014 0.00009 0.00010 0.00006 0.00009 0.00003 0.00002 0.00019 0.00004 0.00040 0.00032 0.00033 0.00032 -0.00020 0.00033 -0.00046 0.00031 0.00020 0.00032 -0.00011 -0.00043 -0.00001 0.00001 0.00000 0.00017 0.00000 -0.00017 -0.00006 -0.00001 0.00006 0.00014 0.00011 -0.00025 -0.00001 0.00006 -0.00005 0.00014 -0.00012 -0.00002 0.00002 0.00004 0.00013 0.00000 0.00013 0.00017 0.00036 0.00031 0.00003 -0.00001 0.00076 0.00020 0.00000 -0.00056 0.00015 0.00005 0.00019 0.00009 -0.00010 -0.00011 -0.00014 -0.00015 -0.00006 -0.00009 0.00004 0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00009 0.00009 -0.00006 0.00012 0.00010 -0.00008 0.00012 -0.00006 0.00010 0.00003 -0.00007 -0.00003 -0.00016 -0.00005 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00009 -0.00009 0.00005 0.00000 0.00000 0.00006 0.00000 -0.00001 0.00002 -0.00033 0.00006 0.00019 -0.00018 0.00013 0.00019 -0.00007 -0.00006 0.00012 -0.00001 -0.00004 0.00002 -0.00004 0.00001 0.00003 -0.00001 0.00009 -0.00005 -0.00004 -0.00004 0.00001 0.00003 0.00007 0.00004 -0.00011 -0.00002 0.00007 -0.00005 0.00009 -0.00002 -0.00008 -0.00001 -0.00003 -0.00053 -0.00036 0.00013 0.00004 -0.00046 0.00006 -0.00059 -0.00007 -0.00015 -0.00028 -0.00004 -0.00018 0.00031 0.00038 -0.00021 -0.00014 -0.00038 -0.00037 0.00014 0.00015 0.00006 0.00007 -0.00002 0.00000 0.00008 0.00003 0.00006 0.00002 0.00016 -0.00010 0.00014 -0.00012 -0.00021 0.00004 -0.00017 0.00008 0.00004 0.00002 -0.00027 -0.00024 -0.00021 -0.00036 0.00009 0.00009 0.00008 0.00009 -0.00004 0.00014 0.00006 0.00013 0.00010 0.00006 0.00015 0.00002 0.00002 0.00021 -0.00029 0.00047 0.00051 0.00016 0.00045 -0.00001 0.00026 -0.00051 0.00043 0.00020 0.00027 -0.00009 -0.00047 0.00000 0.00004 -0.00001 0.00026 -0.00004 -0.00021 -0.00009 0.00000 0.00009 0.00021 0.00015 -0.00036 -0.00003 0.00013 -0.00009 0.00024 -0.00014 -0.00009 0.00000 0.00001 -0.00040 -0.00035 0.00026 0.00020 -0.00011 0.00037 -0.00055 -0.00008 0.00061 -0.00008 -0.00005 -0.00073 0.00045 0.00043 -0.00002 -0.00004 -0.00048 -0.00048 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00007 0.00001 0.00007 0.00001 0.00007 -0.00001 0.00008 0.00001 -0.00011 -0.00003 -0.00005 0.00003 2.66267 1.86916 2.81598 2.81443 2.68531 2.89541 2.06864 2.07580 2.07587 2.06854 2.67864 2.69076 2.66380 2.06737 2.66214 2.06904 2.67743 2.67214 2.07075 2.07340 1.92836 2.15028 2.15154 2.02397 2.05848 2.09269 2.04283 2.01313 2.05714 2.02435 2.04335 2.09303 2.01277 2.09232 2.09439 2.09380 2.08470 2.11359 2.08482 2.08574 2.08834 2.10904 2.03069 2.13513 2.11737 2.11558 2.08566 2.08194 2.06919 2.10852 2.10548 3.13347 -0.01049 2.37452 -0.11899 0.11544 -2.37594 2.25038 -0.96982 0.92604 -2.29416 -2.58456 -0.00071 -0.00157 2.58228 3.06115 -0.06788 -0.00186 -3.13089 -3.06231 0.06699 0.00061 3.12991 3.14079 0.00154 -0.01316 3.13078 0.00102 3.14083 -3.12813 0.01168 -3.13905 0.00152 0.00005 3.14063 -0.00134 3.14127 -3.14116 0.00145 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000097 0.000028 0.001357 0.000275 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.689975e-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 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 9 9 10 8 19 3 4 5 4 11 12 13 14 6 7 8 15 9 16 10 10 17 18 1.409 0.9891 1.4903 1.4895 1.4211 1.5324 1.0946 1.0984 1.0985 1.0946 1.4175 1.4238 1.4096 1.0939 1.4087 1.0949 1.4168 1.414 1.0958 1.0971 -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 = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 8 3 4 2 2 4 4 11 2 2 3 3 13 2 2 6 5 5 8 5 5 9 1 1 6 7 7 10 8 8 9 1 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 19 5 5 11 12 11 12 12 13 14 13 14 14 6 7 7 8 15 15 9 16 16 6 10 10 10 17 17 9 18 18 110.5038 123.1752 123.2447 115.9563 117.9164 119.9028 117.0303 115.3732 117.8408 115.9757 117.0597 119.9273 115.35 119.8811 119.997 119.9667 119.4298 121.1025 119.4639 119.5092 119.6529 120.8342 116.3382 122.3253 121.3364 121.2155 119.4924 119.292 118.5424 120.8173 120.6403 -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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 19 19 5 5 5 5 3 3 4 4 11 11 12 12 2 2 7 7 2 2 6 6 5 5 15 15 5 5 16 16 1 1 6 6 7 7 17 1 1 2 2 2 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 8 8 3 3 4 4 5 5 5 5 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 6 10 11 12 13 14 6 7 6 7 13 14 13 14 8 15 8 15 9 16 9 16 1 10 1 10 10 17 10 17 9 18 9 18 8 18 8 179.5346 -0.6018 136.0729 -6.7972 6.5992 -136.1432 128.9436 -55.5874 53.0901 -131.4408 -148.1193 -0.0363 -0.0872 147.9958 175.3651 -3.9139 -0.1054 -179.3843 -175.43 3.8655 0.0352 179.3307 179.9541 0.089 -0.755 179.3799 0.0541 179.9557 -179.2329 0.6687 -179.8585 0.0874 -0.0015 179.9443 -0.0708 179.9833 -179.9726 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 126.0917 AuxInfo=1/0/N:9,7,10,3,4,6,5,8,2,1/E:(4,5)/CRV:1.3,2.3,3.3,6.3,7.3,8.3/rA:19ONCCC3C3C3C3C3C3HHHHHHHHH/rB:;s2;s2s3;s2;s5;s5;s1s6;s7;s8s9;s3;s3;s4;s4;s6;s7;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.788850 0.000000 5.961334 1.491984 0.000000 5.317505 1.491407 1.516939 0.000000 3.622987 1.431958 2.545213 2.546308 0.000000 2.340789 2.450733 3.657536 3.112894 1.402458 0.000000 4.149213 2.454405 3.146918 3.691907 1.412257 2.446462 0.000000 1.374259 3.713020 4.853583 4.473267 2.400214 1.401592 2.776506 0.000000 3.679013 3.725651 4.495756 4.892684 2.425643 2.817986 1.393855 2.399953 0.000000 2.430846 4.242273 5.225598 5.235056 2.815778 2.462548 2.432291 1.402578 1.398679 0.000000 6.913156 2.192782 1.094778 2.275840 3.395689 4.579536 3.833184 5.777801 5.222626 6.077030 0.000000 6.088716 2.256655 1.091705 2.272008 2.806322 3.926712 3.072383 4.936960 4.309921 5.126310 1.808667 0.000000 4.953897 2.256355 2.272584 1.092116 2.808233 3.009389 3.984010 4.272307 5.000680 5.142954 3.184858 2.617813 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1.19876 -0.62772 -0.68966 -0.50440 -0.14487 -1.01648 -0.20936 -0.59229 -0.09470 0.23849 -0.53873 0.11895 -0.17664 0.13538 0.15162 0.11722 -0.49664 0.03408 0.08370 0.36865 -0.00843 -0.00665 0.05316 0.00878 -0.00245 0.00778 -0.06740 -0.01104 -0.00666 -0.00386 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 C 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 H 1S 2S 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 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 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 C 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 H 1S|2S|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 1.13226 0.85949 0.94592 0.88928 1.00696 1.19013 1.27731 0.21049 0.42716 0.49731 1.15963 0.83048 0.85809 0.83786 0.89230 0.98245 1.08404 0.00232 0.20253 0.33113 1.17428 0.81434 0.74989 0.60209 0.85052 0.89448 0.90623 0.13876 0.12455 0.17395 1.17428 0.81435 0.74979 0.60298 0.87505 0.89416 0.88303 0.15843 0.11711 0.15833 1.17443 0.81404 0.77173 0.33255 0.84056 0.91677 0.81329 -0.09617 -0.16148 0.13094 1.17424 0.81410 0.74339 0.54157 0.89699 0.92592 0.84566 0.14537 0.22025 0.24434 1.17428 0.81414 0.74563 0.53044 0.92497 0.89712 0.83084 0.13575 0.13992 0.24793 1.17445 0.81400 0.78124 0.27710 0.87350 0.87008 0.80093 -0.06030 -0.04688 0.15918 1.17440 0.81413 0.75776 0.49375 0.91666 0.91750 0.78205 -0.05033 0.13928 0.20934 1.17426 0.81419 0.74168 0.52354 0.92773 0.88962 0.84847 0.18923 0.09882 0.25290 0.51572 0.24880 0.51393 0.24864 0.51368 0.24830 0.51543 0.24880 0.51242 0.21955 0.51784 0.23981 0.51866 0.25755 0.51899 0.25375 0.48460 0.16198 -0.0389 1.3849 -1.1269 1.7859 -43.1585 -57.2889 -62.8950 -2.5621 -0.6715 2.4155 11.2889 -2.8415 -8.4475 -2.5621 -0.6715 2.4155 -47.7544 -11.5792 -10.8675 5.3133 0.0330 -10.2632 -2.7174 -4.6494 3.3783 3.9392 -1170.2870 -437.9482 -181.0163 52.6341 27.4091 21.1881 -64.0569 -39.4953 -80.6058 -305.9697 -275.7435 -106.4361 -20.5889 -24.7310 18.7069 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.0917 AuxInfo=1/0/N:9,7,10,3,4,6,5,8,2,1/E:(4,5)/CRV:1.3,2.3,3.3,6.3,7.3,8.3/rA:19ONCCC3C3C3C3C3C3HHHHHHHHH/rB:;s2;s2s3;s2;s5;s5;s1s6;s7;s8s9;s3;s3;s4;s4;s6;s7;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.850266 0.000000 6.050524 1.490294 0.000000 5.387752 1.489461 1.532375 0.000000 3.700833 1.421117 2.560930 2.561031 0.000000 2.394701 2.456839 3.695122 3.144791 1.417499 0.000000 4.229046 2.463748 3.167221 3.715527 1.423818 2.460241 0.000000 1.409006 3.739374 4.906350 4.510437 2.441270 1.409589 2.821308 0.000000 3.743963 3.744921 4.526901 4.921414 2.446947 2.825722 1.408690 2.433325 0.000000 2.475348 4.261826 5.264961 5.264789 2.842995 2.464005 2.459375 1.416757 1.414023 0.000000 6.997335 2.201634 1.094627 2.284476 3.408231 4.609288 3.859974 5.828948 5.263409 6.121374 0.000000 6.136743 2.227176 1.098423 2.254906 2.793695 3.926660 3.070598 4.951025 4.311592 5.129833 1.853428 0.000000 5.012407 2.225599 2.255276 1.098460 2.792747 3.031978 3.956583 4.282866 4.973512 5.128277 3.174701 2.531276 0.000000 5.998540 2.201076 2.284708 1.094578 3.408628 3.847239 4.622121 5.253012 5.838563 6.121297 2.624166 3.174228 1.853181 0.000000 2.591481 2.707769 3.932155 2.960600 2.192722 1.093933 3.459175 2.168079 3.919475 3.447147 4.820065 4.319414 2.754779 3.430284 0.000000 5.323589 2.691510 2.973827 3.938941 2.183680 3.449304 1.094857 3.916095 2.182696 3.453160 3.426277 2.804928 4.345291 4.813139 4.363109 0.000000 4.639401 4.628350 5.238911 5.837646 3.439268 3.921507 2.169108 3.426756 1.095785 2.171725 5.874490 4.911363 5.921475 6.772656 5.015242 2.509391 0.000000 2.743501 5.358681 6.341046 6.340715 3.940081 3.458354 3.453130 2.191653 2.187302 1.097086 7.195293 6.146658 6.144825 7.194952 4.351252 4.360095 2.509301 0.000000 0.989107 5.671118 6.843507 6.291676 4.421220 3.234685 4.697132 1.984928 3.928007 2.527601 7.789842 6.846727 5.906713 6.947738 3.562942 5.778954 4.652860 2.373047 0.000000 2.7115697 0.9027791 0.6969389 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= 118 118 118 118 118 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 3081 NPrTT= 15813 LenC2= 2956 LenP2D= 10763. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 7.09D-04 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 118 118 118 118 118 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -439.425275216265 -439.480642250764 -0.055367034499 -439.577067816422 -0.096425565658 -439.580124390846 -0.003056574423 -439.583938707381 -0.003814316535 -439.584298259293 -0.000359551912 -439.584307131103 -0.000008871810 -439.584311151340 -0.000004020236 -439.584367794278 -0.000056642938 -439.584367794425 -0.000000000148 -439.584367942895 -0.000000148470 -439.584367983819 -0.000000040924 -439.584367986115 -0.000000002295 -439.584367986230 -0.000000000115 -439.584367986258 -0.000000000028 -439.584367986253 0.000000000005 -439.584367986 16 4.377730485561e+02 -2.003457737175e+03 6.365536473452e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25688710. IVT= 61776 IEndB= 61776 NGot= 939524096 MDV= 914811590 LenX= 914811590 LenY= 914797225 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.53210279e-02 5.44865845e-01 -4.43344066e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.019725724 -0.016771478 -0.010587429 -0.006215561 0.004482179 -0.006531321 0.009892148 0.003492638 0.007682427 0.005083856 -0.011419062 0.001501830 0.014574271 -0.005126285 0.004809682 0.000007067 0.003721167 0.002474962 0.005395687 0.002072886 0.002741856 0.004349863 -0.000042965 -0.000923186 -0.002287053 0.010929833 0.002398094 0.000786256 -0.000100460 0.001030115 0.001354325 -0.003191262 0.000633012 -0.006342451 0.001085222 -0.005357538 -0.004952343 0.005792150 -0.003270822 0.002456314 0.000994078 0.002309171 0.000680203 -0.004000724 -0.001268332 0.004478665 0.002660803 0.002311267 -0.000534789 0.003109884 0.000994886 -0.009336906 0.002132071 -0.001035586 0.000336174 0.000179325 0.000086914 0.019725724 0.005929656 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -439.588140020819 -439.588153764218 -0.000013743399 -439.588152763027 0.000001001191 -439.588154207435 -0.000001444408 -439.588154216039 -0.000000008605 -439.588154227899 -0.000000011860 -439.588154228448 -0.000000000549 -439.588154228469 -0.000000000021 -439.588154228479 -0.000000000010 -439.588154228 9 4.374417929767e+02 -1.995182889607e+03 6.326078460663e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25688038. IVT= 61776 IEndB= 61776 NGot= 939524096 MDV= 914811590 LenX= 914811590 LenY= 914797225 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= 7021 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 O O O O O O O O O O O O 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 -18.787609 -14.017281 -9.963972 -9.942388 -9.938110 -9.937603 -9.906401 -9.899798 -9.894739 -9.894679 -0.964613 -0.901465 -0.771531 -0.695253 -0.670852 -0.609769 -0.572382 -0.544194 -0.536800 -0.491744 -0.446696 -0.441704 -0.430577 -0.415814 -0.380489 -0.351824 -0.344347 -0.341734 -0.332390 -0.307340 -0.304816 -0.295192 -0.289249 -0.247252 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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 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 C 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 H 1S|2S|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 1.13231 0.85944 0.94856 0.90003 1.00084 1.17438 1.27765 0.21809 0.42821 0.50473 1.15954 0.83060 0.85069 0.82145 0.89669 0.98863 1.09481 -0.00265 0.20565 0.33112 1.17431 0.81434 0.75012 0.60894 0.84711 0.88800 0.90528 0.13779 0.12272 0.17778 1.17430 0.81434 0.75025 0.60929 0.87223 0.89170 0.87711 0.15840 0.12116 0.15522 1.17444 0.81407 0.77082 0.34012 0.83880 0.91216 0.81204 -0.08743 -0.15553 0.13623 1.17426 0.81412 0.74262 0.55097 0.89118 0.92170 0.84040 0.13743 0.21062 0.24853 1.17432 0.81416 0.74520 0.54227 0.91819 0.89004 0.82645 0.13271 0.13524 0.25085 1.17449 0.81403 0.77814 0.30688 0.86405 0.85991 0.79594 -0.05680 -0.04370 0.16493 1.17443 0.81416 0.75740 0.50573 0.90725 0.91413 0.77855 -0.04152 0.13686 0.21347 1.17430 0.81422 0.74122 0.53725 0.91917 0.88212 0.84090 0.18252 0.08732 0.25465 0.51480 0.24561 0.51162 0.25324 0.51144 0.25218 0.51466 0.24520 0.50969 0.23036 0.51414 0.24875 0.51618 0.26250 0.51325 0.26830 0.48549 0.16244 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O N C C C C C C C C H H H H H H H H H -0.444242 -0.176531 -0.426408 -0.424005 0.444285 -0.531840 -0.429425 0.342140 -0.160467 -0.433684 0.239595 0.235140 0.236384 0.240143 0.259952 0.237111 0.221321 0.218453 0.352075 0.00000 1.25670218e-01 5.80591327e-01 -4.17649411e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3194 1.4757 -1.0616 1.8457 -43.1332 -57.6545 -63.0264 -3.1291 -0.4636 2.1985 11.4715 -3.0498 -8.4217 -3.1291 -0.4636 2.1985 -44.0990 -10.2252 -11.1366 5.9706 0.5187 -9.6995 -1.8308 -4.2404 3.7684 3.9707 -1188.8225 -445.0155 -182.7516 42.4122 29.8795 15.6930 -65.8083 -41.0456 -82.6605 -314.6099 -280.3970 -108.9460 -22.4882 -25.3149 18.1712 0 -439.5881542 8.392E-9 5.651E-5 8.5288113,-2.267462,-6.2613493,-2.3263758,-0.344677,1.6345489 C01 [X(C8H9N1O1)] 0.1256702 0.5805913 -0.4176494 @ -0.000025034 -0.000077625 -0.000035456 -0.000009724 0.000029107 -0.000052936 -0.000116151 -0.000155205 -0.000028926 -0.000025048 0.000156681 0.000103652 0.000048750 -0.000111960 0.000015535 0.000033933 0.000143080 0.000056149 0.000015299 0.000028051 0.000012857 -0.000068594 -0.000086515 -0.000053523 -0.000036677 0.000040132 -0.000002907 0.000125198 0.000019711 0.000040802 0.000033851 0.000019736 -0.000005615 0.000044197 0.000038142 -0.000004636 0.000020955 -0.000035898 -0.000032837 0.000022835 -0.000018004 -0.000017672 0.000001544 -0.000048900 -0.000012509 0.000018811 0.000007890 0.000013458 -0.000018164 0.000003889 -0.000002953 -0.000072267 0.000020336 -0.000007093 0.000006287 0.000027353 0.000014612 126.0917 AuxInfo=1/0/N:9,7,10,3,4,6,5,8,2,1/E:(4,5)/CRV:1.3,2.3,3.3,6.3,7.3,8.3/rA:19ONCCC3C3C3C3C3C3HHHHHHHHH/rB:;s2;s2s3;s2;s5;s5;s1s6;s7;s8s9;s3;s3;s4;s4;s6;s7;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000229857 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C8H9NO)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 126.0917 0 1 AuxInfo=1/0/N:9,7,10,3,4,6,5,8,2,1/E:(4,5)/CRV:1.3,2.3,3.3,6.3,7.3,8.3/rA:19ONCCC3C3C3C3C3C3HHHHHHHHH/rB:;s2;s2s3;s2;s5;s5;s1s6;s7;s8s9;s3;s3;s4;s4;s6;s7;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11901.inp" -scrdir="/scratch/" chk=000229857-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 000229857 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 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 0 2 0 0 0 0 0 0 0 0 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 (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| 0.000161 0.000061 0.011635 0.003820 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.273092e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 485.5450829395 118 276 118 36 36 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.0917 AuxInfo=1/0/N:9,7,10,3,4,6,5,8,2,1/E:(4,5)/CRV:1.3,2.3,3.3,6.3,7.3,8.3/rA:19ONCCC3C3C3C3C3C3HHHHHHHHH/rB:;s2;s2s3;s2;s5;s5;s1s6;s7;s8s9;s3;s3;s4;s4;s6;s7;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.850266 0.000000 6.050524 1.490295 0.000000 5.387752 1.489461 1.532375 0.000000 3.700833 1.421117 2.560931 2.561031 0.000000 2.394702 2.456839 3.695122 3.144791 1.417498 0.000000 4.229047 2.463748 3.167221 3.715527 1.423818 2.460241 0.000000 1.409006 3.739374 4.906350 4.510437 2.441269 1.409590 2.821308 0.000000 3.743964 3.744921 4.526901 4.921414 2.446947 2.825721 1.408690 2.433325 0.000000 2.475349 4.261825 5.264960 5.264789 2.842994 2.464004 2.459375 1.416757 1.414022 0.000000 6.997335 2.201634 1.094627 2.284476 3.408231 4.609287 3.859974 5.828948 5.263408 6.121373 0.000000 6.136743 2.227177 1.098422 2.254907 2.793696 3.926660 3.070598 4.951026 4.311592 5.129833 1.853427 0.000000 5.012407 2.225599 2.255275 1.098459 2.792746 3.031977 3.956582 4.282866 4.973511 5.128276 3.174701 2.531276 0.000000 5.998540 2.201076 2.284708 1.094578 3.408628 3.847239 4.622121 5.253013 5.838563 6.121297 2.624166 3.174227 1.853181 0.000000 2.591482 2.707769 3.932155 2.960599 2.192722 1.093933 3.459175 2.168080 3.919475 3.447147 4.820065 4.319414 2.754779 3.430284 0.000000 5.323590 2.691510 2.973828 3.938941 2.183681 3.449304 1.094857 3.916096 2.182696 3.453159 3.426277 2.804929 4.345292 4.813139 4.363109 0.000000 4.639402 4.628349 5.238911 5.837646 3.439268 3.921507 2.169108 3.426756 1.095785 2.171725 5.874490 4.911364 5.921475 6.772657 5.015242 2.509391 0.000000 2.743501 5.358680 6.341045 6.340715 3.940080 3.458354 3.453130 2.191652 2.187302 1.097086 7.195292 6.146658 6.144824 7.194952 4.351252 4.360095 2.509301 0.000000 0.989108 5.671118 6.843507 6.291676 4.421220 3.234686 4.697132 1.984928 3.928007 2.527602 7.789842 6.846728 5.906713 6.947739 3.562943 5.778954 4.652860 2.373046 0.000000 C8H9NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.0917 AuxInfo=1/0/N:9,7,10,3,4,6,5,8,2,1/E:(4,5)/CRV:1.3,2.3,3.3,6.3,7.3,8.3/rA:19ONCCC3C3C3C3C3C3HHHHHHHHH/rB:;s2;s2s3;s2;s5;s5;s1s6;s7;s8s9;s3;s3;s4;s4;s6;s7;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;; 2.7115691 0.9027791 0.6969388 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= 3081 NPrTT= 15813 LenC2= 2956 LenP2D= 10763. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 7.09D-04 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 117 117 117 117 117 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -439.436666080571 -439.487202551634 -0.050536471063 -439.579995739771 -0.092793188137 -439.584043108657 -0.004047368886 -439.587695045248 -0.003651936591 -439.588092608419 -0.000397563171 -439.588101854970 -0.000009246551 -439.588106414228 -0.000004559258 -439.588141276367 -0.000034862139 -439.588141174086 0.000000102281 -439.588141373603 -0.000000199517 -439.588141385810 -0.000000012207 -439.588141387766 -0.000000001956 -439.588141387895 -0.000000000129 -439.588141387914 -0.000000000019 -439.588141387912 0.000000000002 -439.588141388 16 4.374418493545e+02 -1.995182981165e+03 6.326079074834e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=25688234. IVT= 61972 IEndB= 61972 NGot= 939524096 MDV= 914811394 LenX= 914811394 LenY= 914797029 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= 7021 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523784 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=25683522. 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 4.92D-15 1.67D-09 XBig12= 2.88D+02 1.08D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 4.92D-15 1.67D-09 XBig12= 5.68D+01 1.39D+00. 57 vectors produced by pass 2 Test12= 4.92D-15 1.67D-09 XBig12= 2.60D-01 6.65D-02. 57 vectors produced by pass 3 Test12= 4.92D-15 1.67D-09 XBig12= 8.60D-05 1.07D-03. 36 vectors produced by pass 4 Test12= 4.92D-15 1.67D-09 XBig12= 5.98D-09 8.56D-06. 3 vectors produced by pass 5 Test12= 4.92D-15 1.67D-09 XBig12= 4.54D-13 1.01D-07. 1 vectors produced by pass 6 Test12= 4.92D-15 1.67D-09 XBig12= 2.83D-16 2.16D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 268 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 138.905 1.966 101.455 4.594 1.875 48.397 251.988 -4.014 205.612 17.240 5.731 76.868 (Enter /mnt/data/applications/G09/g09/l716.exe) PT488.500S Fri Jan 5 02:36:35 2018 -18.78761 -14.01727 -9.96397 -9.94239 -9.93810 -9.93760 -9.90640 -9.89980 -9.89474 -9.89468 -0.96461 -0.90146 -0.77153 -0.69525 -0.67085 -0.60977 -0.57238 -0.54419 -0.53680 -0.49174 -0.44669 -0.44171 -0.43057 -0.41581 -0.38049 -0.35182 -0.34435 -0.34173 -0.33239 -0.30734 -0.30481 -0.29519 -0.28925 -0.24725 -0.19620 -0.17441 -0.03036 -0.01953 0.03547 0.05424 0.07392 0.08980 0.09054 0.10787 0.11092 0.13687 0.14616 0.15808 0.17131 0.17369 0.20571 0.21051 0.22690 0.24385 0.25284 0.25846 0.26732 0.28302 0.28878 0.29676 0.31630 0.32991 0.35538 0.35748 0.36233 0.36719 0.37794 0.38065 0.39805 0.41205 0.41570 0.42746 0.43596 0.44130 0.46491 0.48071 0.49603 0.51118 0.54054 0.54925 0.62248 0.64330 0.65389 0.67537 0.70978 0.71496 0.73666 0.79091 0.84329 0.85084 0.89070 0.89903 0.92040 0.95065 0.96743 1.02389 1.02719 1.05252 1.06471 1.09892 1.14979 1.17624 1.21335 1.23619 1.30677 1.42474 1.47784 1.72142 22.27331 22.46223 22.53772 22.56219 22.57642 22.64350 22.69293 22.77406 31.53360 41.52265 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O N C C C C C C C C H H H H H H H H H -0.444252 -0.176538 -0.426291 -0.424024 0.444263 -0.531887 -0.429410 0.342203 -0.160460 -0.433675 0.239562 0.235094 0.236394 0.240132 0.259952 0.237098 0.221316 0.218449 0.352076 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O N C C C C C C C C -0.092176 -0.176538 0.048365 0.052501 0.444263 -0.271934 -0.192313 0.342203 0.060856 -0.215226 0.00000 -6.74936963e-02 3.59207845e-01 6.27455268e-01 1.38904994e+02 1.96605213e+00 1.01455483e+02 4.59401738e+00 1.87458449e+00 4.83974604e+01 -20.1516 -8.0916 -6.2811 -0.0011 -0.0009 -0.0008 64.7034 125.3756 168.0572 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 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 64.5516 125.3662 168.0537 224.0246 279.7723 348.2743 357.8020 435.0909 456.6508 491.4030 521.1517 606.8120 671.4795 683.8884 758.9400 803.6952 819.7703 842.8041 860.0676 882.5169 947.5030 949.1938 980.3285 993.3090 1078.4738 1084.5686 1096.0890 1110.0772 1116.0218 1139.0129 1153.8955 1172.2420 1232.7584 1293.5538 1360.7041 1391.8076 1458.9155 1472.3557 1476.0836 1483.9202 1585.3428 1629.3533 3059.5667 3067.4153 3120.3841 3139.5382 3160.5580 3166.0300 3166.8297 3182.6137 3585.2620 3.0633 3.5258 2.9277 4.4751 3.8469 1.1109 4.3179 4.9452 3.1627 3.7194 6.5230 4.4334 4.3807 2.1542 1.5289 1.2477 2.7186 1.4692 1.7318 6.1492 2.5321 1.3263 5.9133 1.1069 1.3542 1.4759 1.3387 1.3802 1.8183 1.4139 1.5076 1.1317 2.4366 1.3640 3.4218 7.2509 1.0762 2.9484 1.2866 2.8002 6.7960 6.2773 1.0489 1.0609 1.0872 1.0911 1.0975 1.1085 1.1009 1.1166 1.0660 0.0075 0.0326 0.0487 0.1323 0.1774 0.0794 0.3257 0.5516 0.3886 0.5292 1.0438 0.9618 1.1637 0.5936 0.5189 0.4748 1.0764 0.6149 0.7548 2.8217 1.3394 0.7040 3.3483 0.6435 0.9280 1.0229 0.9476 1.0020 1.3343 1.0808 1.1827 0.9162 2.1817 1.3447 3.7328 8.2756 1.3495 3.7658 1.6517 3.6329 10.0635 9.8187 5.7852 5.8815 6.2368 6.3366 6.4595 6.5463 6.5049 6.6636 8.0729 2.0513 10.4047 0.5050 0.7218 10.2009 140.5940 7.0365 11.3370 4.9677 1.3920 2.8313 5.9601 1.0938 36.5278 61.3586 10.9488 33.8915 0.3614 32.9335 0.8094 82.7874 2.4109 3.4618 5.1249 15.3560 3.3655 3.9712 8.4948 118.2114 0.1095 108.4858 14.1794 9.6018 32.1408 69.0244 17.4156 3.5434 16.3290 43.7041 134.4644 78.7543 206.3963 23.4672 45.9960 8.9540 20.4335 18.0030 0.6229 0.9080 38.6767 33.4659 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.07 -0.03 0.10 -0.02 0.12 0.01 0.02 -0.12 0.21 0.06 -0.09 -0.20 -0.01 0.06 -0.01 -0.04 0.04 0.04 0.04 0.06 -0.07 -0.03 0.00 0.03 0.05 0.02 -0.09 0.02 -0.01 -0.04 -0.03 0.00 0.38 0.09 -0.36 0.33 0.13 -0.31 -0.34 0.03 0.04 -0.33 -0.07 0.04 0.09 0.06 0.08 -0.11 0.08 0.02 -0.15 0.02 -0.04 -0.06 -0.06 -0.06 0.10 -0.05 -0.01 0.06 -0.04 -0.01 -0.11 0.13 0.02 0.12 0.13 0.03 0.14 -0.01 0.00 -0.19 -0.01 0.01 -0.21 -0.03 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