Gaussian 09 GINC-KIMIK2124 CBGUSER 000008445 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 126.0917 0 1 AuxInfo=1/0/N:9,10,7,8,6,3,4,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:21ONC3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;s2;s1s4;s3s4;s3;s5s7;s3;s1;s6;s7;s8;s9;s9;s9;s2;s2;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27133.inp" -scrdir="/scratch/" chk=000008445.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000008445 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 14 12 12 12 12 12 12 12 12 1 1 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 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 3 3 3 4 4 5 6 7 7 8 9 9 9 10 10 10 5 10 4 17 18 6 7 9 5 6 8 11 8 12 13 14 15 16 19 20 21 1.3629 1.4259 1.412 1.0111 1.0114 1.3949 1.3949 1.4914 1.3948 1.3949 1.3949 1.0878 1.3949 1.087 1.0843 1.0954 1.0953 1.0946 1.0953 1.0954 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 17 6 6 7 2 2 5 1 1 4 3 3 4 3 3 8 5 5 7 3 3 3 14 14 15 1 1 1 19 19 20 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 17 18 18 7 9 9 5 6 6 4 8 8 4 11 11 8 12 12 7 13 13 14 15 16 15 16 16 19 20 21 20 21 21 117.0028 120.1529 119.7844 120.0625 119.9957 120.0308 119.9736 120.5907 119.4072 120.0021 120.9057 119.0921 120.0022 120.0012 119.9314 120.0673 120.0032 120.6359 119.3608 119.9957 124.1959 115.8084 111.0923 111.222 110.0674 106.9723 108.7325 108.6525 111.6711 111.6697 107.07 112.4543 106.7897 106.7867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 5 5 5 17 17 18 18 7 7 9 9 6 6 9 9 6 6 6 7 7 7 2 2 6 6 2 2 5 5 1 1 4 4 3 3 12 12 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 5 5 10 10 10 4 4 4 4 6 6 6 6 7 7 7 7 9 9 9 9 9 9 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 4 8 19 20 21 5 6 5 6 4 11 4 11 8 12 8 12 14 15 16 14 15 16 1 8 1 8 3 11 3 11 7 13 7 13 5 13 5 13 179.9934 -0.0357 63.4536 -63.4261 -179.9841 179.9311 -0.0925 0.0872 -179.9364 0.0 -179.8872 179.9908 0.1036 0.0 179.8823 -179.9908 -0.1085 32.2187 151.2581 -88.2696 -147.7905 -28.7511 91.7212 -0.0531 179.9763 179.9706 0.0 -179.9766 -0.0895 0.0 179.887 -179.9711 0.0509 0.0 -179.978 0.0 179.9798 -179.8838 0.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 104 126 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= 3403 NPrTT= 17263 LenC2= 3280 LenP2D= 11753. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 4.79D-04 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00027 0.01272 0.01382 0.01530 0.01683 0.01981 0.02058 0.02127 0.02156 0.02157 0.02158 0.02162 0.02205 0.02360 0.07143 0.07227 0.10007 0.10665 0.13812 0.14869 0.15933 0.16000 0.16001 0.16006 0.16049 0.16108 0.16146 0.16373 0.16634 0.20669 0.22482 0.23440 0.24799 0.25009 0.25642 0.29723 0.33510 0.34002 0.34150 0.34203 0.34313 0.34448 0.34770 0.35220 0.35291 0.35755 0.36647 0.41505 0.42964 0.42996 0.45043 0.45719 0.45800 0.46328 0.47033 0.48675 0.52900 RFO step: Lambda=-4.26027066D-09. 1 2 3 0.00112397 0.00000166 0.00000000 0.00000160 0.00000003 0.00000003 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 A34 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 2.67758 2.75935 2.63184 1.91676 1.92003 2.68244 2.67078 2.87349 2.70726 2.67610 2.65431 2.07543 2.68222 2.07040 2.06883 2.09174 2.08581 2.09167 2.09356 2.09357 2.07952 2.04187 2.11427 2.07303 2.09589 2.07370 2.09671 2.11277 2.06781 2.15121 2.06417 1.98373 2.19302 2.10643 2.12347 2.08613 2.07359 2.10518 2.09234 2.08566 2.09342 2.10552 2.08424 1.94604 1.94141 1.94618 1.87898 1.86861 1.87903 1.94114 1.94110 1.84220 1.90879 1.91483 1.91481 3.14150 0.00025 1.06534 -1.06677 3.14090 -3.13924 0.00241 -0.00097 3.14069 0.00022 -3.14136 -3.14103 0.00057 -0.00022 3.14156 3.14103 -0.00037 1.04993 -3.13560 -1.03779 -2.09132 0.00633 2.10415 0.00003 3.14130 3.14156 -0.00035 3.14159 -0.00002 0.00006 -3.14155 3.14159 0.00022 0.00036 -3.14102 -0.00007 3.14131 3.14134 -0.00047 0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00001 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 -0.00001 -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 0.00000 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 0.00005 -0.00001 0.00000 0.00000 0.00000 -0.00004 0.00004 0.00000 -0.00004 0.00003 0.00003 -0.00001 -0.00003 0.00001 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00004 0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00003 0.00009 -0.00009 0.00002 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00001 -0.00003 -0.00011 0.00008 0.00005 0.00006 -0.00024 -0.00019 0.00009 0.00013 -0.00006 -0.00011 -0.00022 -0.00027 0.00008 0.00011 0.00024 0.00026 -0.00297 -0.00290 -0.00291 -0.00313 -0.00306 -0.00306 -0.00001 0.00007 -0.00005 0.00002 -0.00004 0.00001 0.00001 0.00006 0.00008 0.00000 0.00000 -0.00008 -0.00005 0.00003 -0.00008 0.00001 0.00004 -0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00003 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00004 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00003 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00002 0.00004 0.00005 -0.00006 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00019 -0.00018 0.00014 0.00015 0.00014 -0.00035 -0.00046 0.00022 0.00011 0.00000 0.00004 -0.00009 -0.00005 -0.00003 -0.00003 0.00006 0.00006 -0.00012 -0.00011 -0.00014 -0.00022 -0.00020 -0.00023 -0.00006 -0.00007 0.00004 0.00003 0.00010 0.00006 0.00000 -0.00004 -0.00007 0.00000 -0.00006 0.00001 0.00005 -0.00001 0.00005 -0.00001 0.00009 -0.00002 -0.00001 0.00000 0.00000 -0.00007 0.00005 0.00003 -0.00006 0.00005 0.00002 0.00000 -0.00004 -0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00005 -0.00003 -0.00002 0.00000 -0.00003 0.00003 0.00000 0.00001 -0.00001 -0.00002 -0.00002 0.00004 0.00000 -0.00004 0.00004 0.00002 0.00003 -0.00008 0.00004 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00003 -0.00001 -0.00022 -0.00029 0.00022 0.00020 0.00020 -0.00059 -0.00065 0.00030 0.00024 -0.00006 -0.00007 -0.00030 -0.00031 0.00005 0.00008 0.00030 0.00033 -0.00309 -0.00301 -0.00305 -0.00334 -0.00326 -0.00330 -0.00007 -0.00001 -0.00001 0.00005 0.00006 0.00007 0.00001 0.00002 0.00002 0.00000 -0.00005 -0.00007 0.00000 0.00002 -0.00002 -0.00001 2.67767 2.75933 2.63183 1.91676 1.92003 2.68238 2.67084 2.87351 2.70720 2.67615 2.65434 2.07543 2.68218 2.07039 2.06883 2.09172 2.08579 2.09168 2.09356 2.09357 2.07952 2.04187 2.11427 2.07303 2.09589 2.07371 2.09672 2.11275 2.06785 2.15118 2.06415 1.98374 2.19300 2.10645 2.12347 2.08614 2.07358 2.10517 2.09232 2.08570 2.09341 2.10548 2.08429 1.94605 1.94144 1.94610 1.87902 1.86861 1.87903 1.94116 1.94111 1.84220 1.90879 1.91480 1.91480 3.14128 -0.00004 1.06556 -1.06657 3.14110 -3.13984 0.00176 -0.00066 3.14093 0.00016 -3.14142 -3.14134 0.00026 -0.00016 -3.14155 3.14134 -0.00005 1.04683 -3.13861 -1.04084 -2.09466 0.00307 2.10085 -0.00004 3.14130 3.14155 -0.00030 -3.14153 0.00006 0.00006 -3.14153 -3.14158 0.00022 0.00030 -3.14109 -0.00007 3.14132 3.14131 -0.00048 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000005 0.005269 0.001124 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.408191e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 2 2 3 3 3 4 4 5 6 7 7 8 9 9 9 10 10 10 5 10 4 17 18 6 7 9 5 6 8 11 8 12 13 14 15 16 19 20 21 1.4169 1.4602 1.3927 1.0143 1.016 1.4195 1.4133 1.5206 1.4326 1.4161 1.4046 1.0983 1.4194 1.0956 1.0948 1.1069 1.1038 1.1069 1.1079 1.1079 1.1004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 5 4 4 17 6 6 7 2 2 5 1 1 4 3 3 4 3 3 8 5 5 7 3 3 3 14 14 15 1 1 1 19 19 20 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 17 18 18 7 9 9 5 6 6 4 8 8 4 11 11 8 12 12 7 13 13 14 15 16 15 16 16 19 20 21 20 21 21 116.9905 121.1387 118.7757 120.0854 118.8143 120.1327 121.0531 118.4765 123.2553 118.2681 113.6596 125.6509 120.6895 121.6659 119.5263 118.8078 120.6182 119.8825 119.4993 119.9441 120.6376 119.4184 111.4997 111.2345 111.5079 107.6578 107.0635 107.6605 111.219 111.2171 105.55 109.3654 109.7116 109.7103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 5 5 5 17 17 18 18 7 7 9 9 6 6 9 9 6 6 6 7 7 7 2 2 6 6 2 2 5 5 1 1 4 4 3 3 12 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 5 5 10 10 10 4 4 4 4 6 6 6 6 7 7 7 7 9 9 9 9 9 9 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 4 8 19 20 21 5 6 5 6 4 11 4 11 8 12 8 12 14 15 16 14 15 16 1 8 1 8 3 11 3 11 7 13 7 13 5 13 5 179.9948 0.0141 61.0393 -61.1216 179.9602 -179.8654 0.1382 -0.0553 179.9483 0.0128 -179.9865 -179.9679 0.0328 -0.0125 -180.0018 179.968 -0.0213 60.1564 -179.6569 -59.461 -119.8239 0.3629 120.5587 0.0016 179.9834 179.9982 -0.02 -180.0003 -0.001 0.0032 -179.9974 -180.0001 0.0124 0.0205 -179.967 -0.004 179.9837 179.9854 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 126.0917 AuxInfo=1/0/N:9,10,7,8,6,3,4,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:21ONC3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;s2;s1s4;s3s4;s3;s5s7;s3;s1;s6;s7;s8;s9;s9;s9;s2;s2;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.813773 0.000000 4.152600 3.701915 0.000000 2.399119 1.412024 2.416022 0.000000 1.362931 2.437976 2.789783 1.394775 0.000000 3.667282 2.423579 1.394877 1.394888 2.415944 0.000000 3.653106 4.201685 1.394914 2.789712 2.415996 2.415977 0.000000 2.377428 3.711388 2.416078 2.415977 1.394925 2.789772 1.394888 0.000000 5.643942 4.923511 1.491360 3.782073 4.281143 2.500407 2.499719 3.781640 0.000000 1.425889 4.238395 4.953959 3.677231 2.378123 4.792202 4.083387 2.689060 6.404744 0.000000 4.551151 2.648986 2.154796 2.156251 3.402194 1.087787 3.401344 3.877557 2.706542 5.772686 0.000000 4.522999 5.288613 2.161601 3.876617 3.396697 3.405264 1.086955 2.148016 2.717398 4.693495 4.304737 0.000000 2.683192 4.627532 3.368562 3.424855 2.195858 3.872015 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-0.00344 -0.00293 0.02855 -0.05262 -0.14689 0.45497 -0.28852 0.17156 0.18086 0.22193 1.64252 -0.48883 -0.48212 -0.34430 0.00164 0.34079 0.26372 -0.38058 0.05019 0.01708 0.00807 -0.09627 -0.13376 0.70463 0.46331 1.00077 -0.25389 -1.12202 -0.64367 -0.47562 -0.14561 0.12222 -0.01824 -0.40942 0.19439 0.07491 -0.08658 0.21772 0.98092 -0.39910 -1.31575 0.16985 0.06785 0.40887 0.67007 -1.21947 0.15389 0.33305 -0.12415 -0.70598 -0.45664 0.28471 -0.02761 0.56344 -1.37515 0.19635 0.57418 0.72858 -0.23539 0.56262 -0.13478 -1.49554 -0.04321 0.26320 0.05037 -0.60813 -2.08936 -0.08249 -0.07027 -0.06358 -0.71427 1.75108 0.23904 0.07255 -0.47243 -0.04778 -0.10482 -0.05735 0.00745 0.02189 -0.01667 -0.04561 0.06186 0.00168 -0.01921 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 20 H 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 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|20 H 1S|2S|21 H 1S|2S 1.13216 0.85954 0.93321 0.88009 1.02697 1.13436 1.32242 0.19709 0.30120 0.47695 1.15901 0.83144 0.80793 0.75709 0.98244 0.94115 1.23285 0.21553 0.20195 0.58562 1.17434 0.81403 0.75831 0.33891 0.90916 0.92592 0.77447 -0.14118 -0.29479 0.20392 1.17434 0.81399 0.76543 0.28923 0.94101 0.84001 0.81610 -0.12341 -0.08380 0.18738 1.17426 0.81399 0.76874 0.25096 0.76474 0.96500 0.87675 -0.02344 0.00561 0.20870 1.17425 0.81406 0.74221 0.53551 0.90553 0.93238 0.82972 0.15154 0.23088 0.27458 1.17430 0.81404 0.74393 0.54385 0.91764 0.92848 0.80230 0.15500 0.16373 0.26368 1.17427 0.81409 0.74848 0.49961 0.94012 0.92236 0.79952 0.05323 0.08651 0.29570 1.17415 0.81430 0.72571 0.71427 0.88922 0.93643 0.92838 0.15439 0.25211 0.23455 1.17428 0.81429 0.74838 0.67731 0.90301 0.78734 0.97407 0.19699 0.10113 0.18481 0.51970 0.25024 0.52151 0.24793 0.52104 0.23735 0.51498 0.26753 0.51481 0.26312 0.51327 0.25481 0.49850 0.20225 0.49314 0.18644 0.51659 0.25995 0.51656 0.26014 0.51735 0.23847 0.9591 -0.1115 -0.0431 0.9665 -51.8765 -48.5968 -64.2966 4.1310 0.0774 -0.0260 3.0468 6.3265 -9.3733 4.1310 0.0774 -0.0260 21.9484 -27.3878 -0.8445 7.4692 7.4783 0.0064 2.3792 0.9832 0.6601 0.0314 -1343.7513 -505.0201 -81.0527 20.6423 -0.7196 -17.5832 0.6892 3.0301 -0.3450 -305.3277 -254.0597 -131.6306 -0.2777 -2.4566 1.3305 0 0 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:9,10,7,8,6,3,4,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:21ONC3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;s2;s1s4;s3s4;s3;s5s7;s3;s1;s6;s7;s8;s9;s9;s9;s2;s2;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.666289 0.000000 4.252559 3.766423 0.000000 2.385217 1.392708 2.476068 0.000000 1.416916 2.427896 2.840304 1.432621 0.000000 3.690046 2.471461 1.419487 1.416130 2.445298 0.000000 3.782554 4.236260 1.413317 2.844276 2.444952 2.438495 0.000000 2.510084 3.719023 2.460784 2.465638 1.404603 2.820462 1.419368 0.000000 5.772205 5.019698 1.520584 3.862037 4.360857 2.548375 2.554751 3.860202 0.000000 1.460187 4.126037 5.154916 3.725063 2.453113 4.895940 4.321101 2.902678 6.650895 0.000000 4.554556 2.716619 2.181225 2.170375 3.439659 1.098269 3.434126 3.918723 2.747693 5.856733 0.000000 4.680515 5.331696 2.177330 3.939865 3.433267 3.435029 1.095609 2.178633 2.766121 4.977852 4.344102 0.000000 2.796203 4.602746 3.445917 3.461500 2.176860 3.915173 2.177070 1.094778 4.730471 2.598431 5.013442 2.496597 0.000000 6.248408 5.240652 2.184290 4.219311 4.873899 2.876274 3.288999 4.509017 1.106900 7.201272 2.812091 3.534401 5.405808 0.000000 6.285513 5.912706 2.178586 4.653495 4.875252 3.467576 2.655636 4.072320 1.103766 6.967484 3.819215 2.404385 4.747841 1.784578 0.000000 6.248828 5.235965 2.184366 4.216476 4.874489 2.871770 3.293262 4.512411 1.106864 7.203648 2.803477 3.541247 5.410555 1.780279 1.784581 0.000000 3.678576 1.014304 4.122018 2.104619 3.359695 2.712260 4.859153 4.559663 5.157071 5.137408 2.530569 5.943797 5.510267 5.250376 6.151863 5.242963 0.000000 2.255186 1.016038 4.557127 2.081903 2.591251 3.372194 4.787630 3.990914 5.904633 3.640545 3.724040 5.863665 4.698555 6.165151 6.732847 6.161195 1.759084 0.000000 2.128498 4.652041 5.202247 4.093629 2.769305 5.122558 4.240119 2.883057 6.642004 1.107865 6.124131 4.765141 2.387465 7.112487 6.857548 7.338404 5.650574 4.267764 0.000000 2.128477 4.651918 5.203124 4.093920 2.769870 5.123099 4.241123 2.883988 6.643142 1.107868 6.124552 4.766310 2.388298 7.337164 6.857188 7.117687 5.649763 4.267038 1.807956 0.000000 2.050517 4.527307 6.138071 4.435356 3.338669 5.723788 5.389812 3.977275 7.650321 1.100433 6.605048 6.075401 3.692279 8.164534 8.022567 8.166467 5.498720 3.825146 1.805743 1.805731 0.000000 2.4404358 0.9325724 0.6806301 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= 120 120 120 120 120 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 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= 3403 NPrTT= 17263 LenC2= 3276 LenP2D= 11682. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 5.26D-04 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 120 120 120 120 120 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -440.621559739043 -440.686374616784 -0.064814877741 -440.803147036928 -0.116772420144 -440.810583311140 -0.007436274212 -440.826556316184 -0.015973005044 -440.827141842793 -0.000585526609 -440.827153704961 -0.000011862169 -440.827159688076 -0.000005983115 -440.827188601119 -0.000028913043 -440.827188597003 0.000000004116 -440.827188773045 -0.000000176042 -440.827188806578 -0.000000033533 -440.827188812051 -0.000000005473 -440.827188812161 -0.000000000109 -440.827188812165 -0.000000000005 -440.827188812169 -0.000000000004 -440.827188812 16 4.392406205312e+02 -2.060193428060e+03 6.638398003526e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29208243. IVT= 64952 IEndB= 64952 NGot= 4160749568 MDV= 4132533361 LenX= 4132533361 LenY= 4132518036 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.77347845e-01 -4.38683183e-02 -1.69503215e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.029659482 -0.032730792 0.000126443 0.001214242 0.013273279 0.000071478 -0.010916015 0.002428413 0.002675846 0.011508766 -0.045211963 -0.000782480 -0.009325553 0.033678316 0.000012249 -0.004607788 0.002721010 -0.000110401 -0.002023499 0.006706425 -0.000035531 -0.012683270 0.009878782 -0.000796345 -0.008113840 0.000053271 0.002671628 0.020258525 0.001861487 -0.000003168 -0.002335582 -0.005441361 0.000416084 -0.004064870 0.004628488 0.000452158 0.007624523 0.001077189 0.000118145 -0.004522069 -0.005149060 0.000880255 -0.002841450 0.005651510 0.000404686 -0.006797771 0.000187000 -0.006180198 -0.000800437 -0.002328443 -0.000002060 0.003673615 -0.000735249 0.000050190 -0.004605603 0.007446441 0.003830415 -0.004608643 0.007412290 -0.003796528 0.004307238 -0.005407034 -0.000002863 0.045211963 0.010569337 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -440.840293841644 -440.840300655823 -0.000006814179 -440.840300652111 0.000000003712 -440.840300657899 -0.000000005788 -440.840300658502 -0.000000000603 -440.840300658536 -0.000000000035 -440.840300658547 -0.000000000011 -440.840300659 7 4.386014058934e+02 -2.043704152005e+03 6.560158695638e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29206590. IVT= 64952 IEndB= 64952 NGot= 4160749568 MDV= 4132533361 LenX= 4132533361 LenY= 4132518036 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= 7503 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 O O O O O O O O O O O O O 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 -18.785476 -13.991671 -9.946686 -9.943493 -9.936237 -9.895488 -9.891275 -9.882483 -9.880010 -9.879086 -0.958471 -0.825072 -0.749637 -0.685143 -0.652777 -0.639435 -0.589065 -0.544283 -0.515573 -0.469293 -0.463341 -0.434309 -0.406382 -0.402618 -0.385600 -0.373849 -0.366168 -0.358920 -0.330422 -0.327110 -0.311034 -0.293188 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-0.00004 -0.00003 -0.02653 0.05728 -0.37425 0.56846 -0.44732 -0.00431 0.09634 -0.77771 1.22382 -0.28667 0.00058 -0.32103 -0.08115 0.01047 1.12789 -0.26313 -0.00013 -0.10733 -0.14081 -0.00036 -0.42282 -0.51767 -0.00477 -0.88914 -0.49171 -1.03280 -0.00799 -0.52734 0.05247 -0.21819 0.28433 0.01587 0.07643 0.00109 -0.14267 0.00078 -0.86292 -0.03023 -1.06702 0.00401 -0.00210 0.71977 -0.56765 -0.44581 0.32804 -0.66795 0.15316 -0.32650 -0.55044 0.30447 0.00550 0.62452 -1.25045 0.04411 0.35807 0.77452 -0.28788 0.83417 0.06316 -0.00358 -0.99178 0.00670 0.93148 0.94471 -1.86217 -0.08042 0.16467 -0.02154 -1.32646 -0.63071 -0.16553 -0.14625 -0.30214 -0.03513 -0.10631 -0.05756 0.01330 0.02804 -0.01121 0.04206 0.04963 0.00177 -0.00819 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 20 H 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 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|20 H 1S|2S|21 H 1S|2S 1.13230 0.85943 0.93919 0.90442 0.98629 1.12540 1.32396 0.20745 0.33796 0.49201 1.15901 0.83143 0.80977 0.75256 0.98664 0.94991 1.22385 0.21934 0.19242 0.57121 1.17441 0.81409 0.75674 0.37647 0.89450 0.91262 0.76843 -0.14083 -0.27658 0.20701 1.17438 0.81403 0.76496 0.31453 0.93098 0.84310 0.80140 -0.10665 -0.06339 0.19227 1.17437 0.81401 0.76642 0.32014 0.73667 0.95034 0.86589 -0.03877 0.00095 0.22289 1.17429 0.81412 0.73958 0.55268 0.89255 0.92158 0.82897 0.12479 0.19582 0.28268 1.17435 0.81411 0.74444 0.55315 0.89947 0.92128 0.80150 0.14761 0.15820 0.27484 1.17432 0.81414 0.74728 0.51070 0.92434 0.91250 0.79979 0.05818 0.08112 0.29196 1.17420 0.81432 0.72321 0.73234 0.87490 0.93131 0.92119 0.15614 0.26244 0.23100 1.17435 0.81432 0.74782 0.68340 0.86630 0.80174 0.96528 0.17140 0.11684 0.19055 0.51543 0.26586 0.51694 0.25877 0.51630 0.25387 0.50887 0.26697 0.51188 0.26629 0.50891 0.26715 0.49666 0.20488 0.48780 0.17867 0.51168 0.26743 0.51168 0.26744 0.51366 0.24955 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 C C C C C C C C H H H H H H H H H H H -0.308395 -0.696126 0.513144 0.334381 0.187075 -0.527060 -0.488940 -0.314329 -0.821065 -0.532000 0.218710 0.224288 0.229831 0.224161 0.221827 0.223941 0.298460 0.333537 0.220891 0.220877 0.236793 0.00000 4.84991345e-01 -1.27377935e-01 -5.59296208e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2327 -0.3238 -0.0142 1.2746 -50.2891 -48.8796 -64.9427 3.6952 0.0892 0.4871 4.4147 5.8242 -10.2389 3.6952 0.0892 0.4871 27.0845 -29.3494 0.5915 8.5177 6.2301 0.3550 3.2541 -1.1974 -0.6931 0.1482 -1404.6111 -489.9015 -82.9672 24.4661 0.9087 -13.2622 -2.7169 0.9156 -8.9337 -321.6882 -273.3516 -129.3185 -1.4220 -0.7502 7.5437 0 -440.8403007 9.553E-9 1.055E-5 3.2822022,4.3301637,-7.6123659,2.7472737,0.0662852,0.3621769 C01 [X(C8H11N1O1)] 0.4849913 -0.1273779 -0.005593 @ 0.000031957 0.000000863 0.000008638 -0.000006912 -0.000001327 -0.000014702 0.000009019 -0.000024284 0.000000335 0.000026236 0.000011036 0.000010188 -0.000042142 -0.000014256 -0.000005989 -0.000020084 0.000015239 -0.000002771 0.000016191 0.000014493 -0.000004747 -0.000008248 0.000006839 0.000002882 -0.000010523 0.000014787 -0.000002955 -0.000006982 -0.000007357 -0.000006542 -0.000001030 0.000001162 0.000003149 0.000000123 -0.000002385 -0.000001413 0.000003816 -0.000003087 -0.000002509 -0.000002052 0.000001807 0.000000953 0.000003832 -0.000004008 0.000000454 0.000003200 0.000000183 0.000001143 -0.000002062 -0.000000268 0.000010939 -0.000001910 -0.000001663 0.000005330 0.000003835 -0.000002151 -0.000001065 0.000001586 -0.000003316 -0.000000645 0.000002149 -0.000002307 -0.000000674 126.0917 AuxInfo=1/0/N:9,10,7,8,6,3,4,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:21ONC3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;s2;s1s4;s3s4;s3;s5s7;s3;s1;s6;s7;s8;s9;s9;s9;s2;s2;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2099 CBGUSER 000008445 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C8H11NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 126.0917 0 1 AuxInfo=1/0/N:9,10,7,8,6,3,4,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:21ONC3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;s2;s1s4;s3s4;s3;s5s7;s3;s1;s6;s7;s8;s9;s9;s9;s2;s2;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5693.inp" -scrdir="/scratch/" chk=000008445-Freq.chk nprocshared=8 mem=21GB #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 000008445 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 14 12 12 12 12 12 12 12 12 1 1 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 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000043 0.000012 0.010610 0.002738 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.137218e-08 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 508.2465950021 122 284 122 37 37 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 0 126.0917 AuxInfo=1/0/N:9,10,7,8,6,3,4,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:21ONC3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;s2;s1s4;s3s4;s3;s5s7;s3;s1;s6;s7;s8;s9;s9;s9;s2;s2;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.666288 0.000000 4.252558 3.766423 0.000000 2.385217 1.392709 2.476067 0.000000 1.416916 2.427895 2.840303 1.432621 0.000000 3.690046 2.471461 1.419486 1.416130 2.445298 0.000000 3.782554 4.236260 1.413317 2.844275 2.444951 2.438495 0.000000 2.510083 3.719023 2.460784 2.465638 1.404603 2.820463 1.419368 0.000000 5.772204 5.019698 1.520584 3.862037 4.360856 2.548375 2.554751 3.860202 0.000000 1.460188 4.126037 5.154916 3.725063 2.453113 4.895940 4.321101 2.902678 6.650895 0.000000 4.554555 2.716620 2.181224 2.170375 3.439659 1.098269 3.434126 3.918724 2.747693 5.856733 0.000000 4.680514 5.331696 2.177330 3.939865 3.433267 3.435029 1.095610 2.178634 2.766121 4.977852 4.344102 0.000000 2.796203 4.602746 3.445917 3.461500 2.176860 3.915173 2.177071 1.094778 4.730471 2.598431 5.013442 2.496597 0.000000 6.248407 5.240652 2.184290 4.219311 4.873899 2.876273 3.288999 4.509017 1.106900 7.201272 2.812091 3.534401 5.405808 0.000000 6.285513 5.912707 2.178587 4.653495 4.875253 3.467576 2.655637 4.072321 1.103766 6.967485 3.819215 2.404386 4.747842 1.784579 0.000000 6.248828 5.235965 2.184366 4.216475 4.874488 2.871769 3.293262 4.512411 1.106864 7.203647 2.803477 3.541246 5.410555 1.780279 1.784580 0.000000 3.678576 1.014304 4.122018 2.104620 3.359694 2.712260 4.859152 4.559663 5.157072 5.137408 2.530569 5.943798 5.510267 5.250375 6.151863 5.242963 0.000000 2.255186 1.016037 4.557126 2.081904 2.591251 3.372195 4.787630 3.990914 5.904632 3.640546 3.724041 5.863665 4.698555 6.165151 6.732848 6.161194 1.759083 0.000000 2.128499 4.652041 5.202247 4.093629 2.769306 5.122559 4.240119 2.883057 6.642004 1.107865 6.124131 4.765142 2.387465 7.112487 6.857549 7.338404 5.650575 4.267764 0.000000 2.128477 4.651917 5.203124 4.093920 2.769870 5.123099 4.241123 2.883987 6.643141 1.107868 6.124552 4.766310 2.388297 7.337164 6.857188 7.117687 5.649763 4.267038 1.807956 0.000000 2.050517 4.527307 6.138070 4.435356 3.338670 5.723789 5.389812 3.977275 7.650321 1.100433 6.605048 6.075401 3.692279 8.164533 8.022567 8.166467 5.498719 3.825146 1.805743 1.805731 0.000000 C8H11NO 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 0 126.0917 AuxInfo=1/0/N:9,10,7,8,6,3,4,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:21ONC3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;s2;s1s4;s3s4;s3;s5s7;s3;s1;s6;s7;s8;s9;s9;s9;s2;s2;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 2.4404362 0.9325725 0.6806302 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= 3403 NPrTT= 17263 LenC2= 3276 LenP2D= 11682. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 5.26D-04 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 120 120 120 120 120 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -440.649722294902 -440.706191357498 -0.056469062595 -440.812251096650 -0.106059739152 -440.818579120530 -0.006328023880 -440.839603930875 -0.021024810346 -440.840316939133 -0.000713008258 -440.840334436894 -0.000017497761 -440.840344965842 -0.000010528949 -440.840301768063 0.000043197779 -440.840301745348 0.000000022715 -440.840301953036 -0.000000207689 -440.840301992841 -0.000000039804 -440.840301998148 -0.000000005307 -440.840301998230 -0.000000000082 -440.840301998249 -0.000000000018 -440.840301998259 -0.000000000010 -440.840301998 16 4.386013976214e+02 -2.043704164477e+03 6.560158698555e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29206794. IVT= 65156 IEndB= 65156 NGot= 2818572288 MDV= 2790355877 LenX= 2790355877 LenY= 2790340552 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= 7503 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= 2818571952 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29203585. 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= 7503 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= 4.77D-15 1.52D-09 XBig12= 2.63D+02 1.14D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 4.77D-15 1.52D-09 XBig12= 8.18D+01 1.49D+00. 63 vectors produced by pass 2 Test12= 4.77D-15 1.52D-09 XBig12= 2.71D-01 6.38D-02. 63 vectors produced by pass 3 Test12= 4.77D-15 1.52D-09 XBig12= 5.11D-05 1.05D-03. 37 vectors produced by pass 4 Test12= 4.77D-15 1.52D-09 XBig12= 5.96D-09 9.41D-06. 4 vectors produced by pass 5 Test12= 4.77D-15 1.52D-09 XBig12= 4.49D-13 8.72D-08. 2 vectors produced by pass 6 Test12= 4.77D-15 1.52D-09 XBig12= 3.82D-16 2.41D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 295 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 134.560 -3.423 109.690 0.005 0.004 51.030 238.280 -20.113 224.516 -0.003 0.025 75.960 (Enter /mnt/data/applications/G09/g09/l716.exe) PT423.400S 2017-04-17T06:52:18.000+02:00 -18.78548 -13.99167 -9.94669 -9.94349 -9.93624 -9.89549 -9.89128 -9.88248 -9.88001 -9.87909 -0.95847 -0.82507 -0.74964 -0.68514 -0.65278 -0.63943 -0.58907 -0.54428 -0.51557 -0.46929 -0.46334 -0.43431 -0.40638 -0.40262 -0.38560 -0.37385 -0.36617 -0.35892 -0.33042 -0.32711 -0.31103 -0.29319 -0.27647 -0.26337 -0.25047 -0.18759 -0.15096 -0.01374 0.00194 0.04159 0.08723 0.09352 0.10534 0.11646 0.12280 0.13695 0.14937 0.16010 0.16768 0.17231 0.17512 0.18410 0.19437 0.19719 0.21864 0.23580 0.24371 0.25387 0.26298 0.27817 0.30124 0.31190 0.31513 0.31671 0.32317 0.35471 0.37075 0.37372 0.39842 0.39864 0.40013 0.42577 0.43840 0.43928 0.44278 0.44411 0.46430 0.46685 0.52219 0.54472 0.55141 0.56096 0.62454 0.65158 0.67400 0.69324 0.73396 0.74816 0.79699 0.80482 0.83085 0.87469 0.90982 0.94679 0.95326 0.98381 1.01966 1.04013 1.04550 1.05876 1.07953 1.08574 1.11336 1.12673 1.17908 1.21047 1.26707 1.29151 1.30910 1.42260 1.50137 1.79572 22.29149 22.51869 22.56208 22.60525 22.64471 22.67912 22.71638 22.80226 31.51181 41.56634 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 C C C C C C C C H H H H H H H H H H H -0.308392 -0.696121 0.513133 0.334384 0.187062 -0.527056 -0.488938 -0.314327 -0.821064 -0.531997 0.218710 0.224288 0.229834 0.224161 0.221827 0.223941 0.298459 0.333536 0.220890 0.220877 0.236793 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 -0.308392 -0.064127 0.513133 0.334384 0.187062 -0.308346 -0.264649 -0.084494 -0.151134 0.146563 0.00000 -4.85047779e-01 1.27259667e-01 -1.66250692e-03 1.34559975e+02 -3.42306342e+00 1.09690196e+02 5.26299052e-03 3.80504474e-03 5.10302886e+01 -2.6294 -0.0003 0.0005 0.0006 11.6442 13.2348 57.6956 82.4966 146.9916 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 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