Gaussian 09 GINC-KIMIK2064 CBGUSER 000118844 EM64L-G09RevD.01 24-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 146.0831 0 1 AuxInfo=1/0/N:7,6,11,10,8,9,3,5,4,2,1/CRV:3.3,4.3,5.3,6.3,8.2,10.1/rA:20OO1NNN2CCC3C3C3C3HHHHHHHHH/rB:;;;;s3;s6;s2s3s4;s1s4s5;s1;s5s10;s6;s6;s3;s7;s7;s7;s4;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24879.inp" -scrdir="/scratch/" chk=000118844.chk nprocshared=4 mem=3GB #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 000118844 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 2 2 2 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 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 3 3 3 4 4 4 5 5 6 6 6 7 7 7 10 10 11 9 10 8 6 8 14 8 9 18 9 11 7 12 13 15 16 17 11 19 20 1.3497 1.3622 1.2284 1.4444 1.4 1.0151 1.3974 1.3966 1.0158 1.2981 1.3713 1.5193 1.0942 1.0942 1.095 1.0951 1.0982 1.3726 1.0795 1.0798 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 6 6 8 8 8 9 9 3 3 3 7 7 12 6 6 6 15 15 16 2 2 3 1 1 4 1 1 11 5 5 10 1 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 10 8 14 14 9 18 18 11 7 12 13 12 13 13 15 16 17 16 17 17 3 4 4 4 5 5 11 19 19 10 20 20 102.5512 122.9886 118.1978 118.8136 126.3702 118.3946 115.2352 102.1941 111.1839 107.6733 107.6751 110.9259 110.9295 108.3109 113.2322 113.234 107.4937 112.6233 104.677 104.6722 122.8107 127.1422 110.047 115.5752 117.3043 127.1206 107.9176 116.6301 135.4523 110.0328 121.7649 128.2023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 8 8 8 14 14 14 6 6 14 14 9 9 18 18 8 8 18 18 11 11 9 9 3 3 3 12 12 12 13 13 13 1 1 19 19 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 9 9 10 10 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 7 7 7 7 7 7 7 7 7 11 11 11 11 4 5 11 19 7 12 13 7 12 13 2 4 2 4 2 3 2 3 1 5 1 5 1 4 10 20 15 16 17 15 16 17 15 16 17 5 20 5 20 -179.9953 -0.0008 -0.0048 179.9972 0.0065 121.7086 -121.7012 -179.9799 -58.2778 58.3125 0.034 179.9983 -179.9797 -0.0154 0.0097 -179.9527 -179.9916 0.046 179.987 -0.0069 -0.0117 179.9944 0.0059 179.9997 -0.0087 -179.9982 -64.9078 64.8724 179.9799 175.3053 -54.9144 60.193 54.8836 -175.3361 -60.2287 0.0088 179.9974 -179.9938 -0.0051 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 101 120 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 20 20 20 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= 3570 NPrTT= 18403 LenC2= 3317 LenP2D= 11676. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 3.47D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00510 0.01096 0.01350 0.01690 0.01725 0.01731 0.01737 0.02193 0.02305 0.02318 0.02403 0.02636 0.03933 0.05277 0.05457 0.05625 0.05909 0.10276 0.12071 0.13321 0.14969 0.16000 0.16004 0.16006 0.16072 0.16333 0.16727 0.21950 0.22133 0.23093 0.24340 0.25472 0.30557 0.31130 0.33595 0.34155 0.34240 0.34334 0.34361 0.34639 0.36053 0.36103 0.36894 0.39805 0.45011 0.45201 0.46002 0.46840 0.47323 0.48903 0.51470 0.63816 0.66718 0.91414 RFO step: Lambda=-7.19042371D-07. 1 2 0.00068619 0.00000029 0.00000026 0.00000012 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 A32 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 2.70120 2.69421 2.36883 2.80570 2.63414 1.93133 2.71575 2.61806 1.93125 2.49991 2.68951 2.90873 2.09671 2.09672 2.07937 2.07942 2.09032 2.60145 2.04845 2.05318 1.80317 2.23305 1.99101 2.05913 2.20249 2.09478 1.98592 1.82303 2.03496 1.88020 1.88043 1.89715 1.89726 1.86714 1.95492 1.95488 1.87857 1.87513 1.89967 1.89960 2.21201 2.14035 1.93082 1.96220 1.98987 2.33112 1.87715 2.02663 2.37941 1.93156 2.09929 2.25234 3.14158 -0.00002 0.00005 -3.14157 0.00189 2.13891 -2.13545 -3.14044 -1.00342 1.00541 0.00088 3.14157 -3.13995 0.00074 0.00033 -3.14041 -3.14105 0.00140 -3.14123 0.00038 0.00015 -3.14142 -0.00001 3.14156 0.00004 -3.14159 -1.05443 1.05383 3.14123 3.10060 -1.07432 1.01308 1.07411 -3.10081 -1.01341 -0.00006 3.14157 3.14157 0.00002 0.00009 -0.00012 0.00012 0.00019 0.00016 0.00005 0.00004 -0.00010 0.00001 0.00049 0.00005 0.00006 0.00004 0.00004 0.00002 0.00003 0.00007 0.00022 0.00000 0.00003 0.00004 0.00003 -0.00005 0.00002 -0.00002 0.00002 0.00000 -0.00005 -0.00002 0.00002 0.00002 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00003 0.00003 -0.00005 -0.00001 0.00005 -0.00003 -0.00006 0.00009 0.00010 0.00006 -0.00016 -0.00003 0.00005 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00003 -0.00002 0.00003 0.00002 -0.00002 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00014 -0.00003 0.00007 0.00020 0.00021 0.00009 0.00000 -0.00004 0.00004 0.00031 0.00014 0.00018 0.00007 0.00007 0.00002 0.00002 0.00019 0.00023 0.00005 0.00001 0.00037 0.00000 -0.00007 0.00007 -0.00001 -0.00002 0.00003 -0.00008 -0.00007 -0.00003 -0.00003 0.00002 0.00003 0.00009 -0.00005 -0.00005 0.00007 -0.00002 0.00003 0.00003 -0.00003 0.00013 -0.00010 0.00015 -0.00016 0.00001 -0.00029 0.00037 -0.00008 0.00016 0.00007 -0.00022 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00006 0.00006 0.00003 0.00010 -0.00024 0.00033 -0.00028 0.00029 0.00025 -0.00029 0.00029 -0.00025 0.00002 0.00003 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00004 -0.00006 -0.00001 0.00010 0.00000 0.00005 -0.00003 -0.00013 -0.00008 -0.00002 -0.00001 0.00000 0.00001 0.00044 -0.00043 0.00004 0.00028 0.00022 0.00001 0.00001 -0.00016 -0.00003 0.00038 -0.00006 0.00002 0.00003 0.00004 0.00003 0.00004 0.00004 0.00020 -0.00005 0.00007 -0.00035 0.00014 -0.00019 0.00005 -0.00008 0.00012 -0.00004 0.00011 -0.00007 0.00008 0.00016 -0.00009 -0.00005 -0.00003 -0.00010 -0.00012 -0.00012 -0.00002 0.00020 0.00018 -0.00020 -0.00012 0.00032 -0.00034 0.00000 0.00035 0.00063 0.00027 -0.00091 -0.00039 0.00032 0.00007 0.00007 0.00005 -0.00014 -0.00005 0.00073 0.00063 0.00071 0.00052 0.00043 0.00051 0.00001 0.00026 0.00022 0.00047 0.00028 0.00004 0.00039 0.00015 0.00013 0.00016 0.00003 0.00006 0.00006 0.00003 -0.00016 -0.00004 -0.00004 -0.00022 -0.00015 -0.00002 -0.00020 -0.00013 0.00009 -0.00010 -0.00003 0.00019 0.00006 0.00008 -0.00005 0.00030 -0.00046 0.00010 0.00048 0.00044 0.00010 0.00002 -0.00021 0.00001 0.00070 0.00008 0.00019 0.00011 0.00011 0.00005 0.00006 0.00022 0.00043 0.00000 0.00008 0.00002 0.00014 -0.00026 0.00011 -0.00010 0.00010 0.00000 0.00003 -0.00013 0.00005 0.00012 -0.00006 -0.00002 0.00006 -0.00015 -0.00017 -0.00005 -0.00004 0.00023 0.00020 -0.00023 0.00001 0.00022 -0.00020 -0.00016 0.00036 0.00034 0.00064 -0.00099 -0.00023 0.00039 -0.00015 0.00007 0.00005 -0.00013 -0.00005 0.00075 0.00062 0.00077 0.00059 0.00045 0.00061 -0.00022 0.00059 -0.00005 0.00076 0.00053 -0.00025 0.00068 -0.00010 0.00016 0.00019 0.00001 0.00004 0.00005 0.00002 -0.00014 -0.00004 0.00001 -0.00028 -0.00016 0.00008 -0.00020 -0.00008 0.00006 -0.00022 -0.00011 0.00018 0.00006 0.00007 -0.00005 2.70150 2.69375 2.36894 2.80619 2.63458 1.93143 2.71577 2.61786 1.93126 2.50060 2.68958 2.90892 2.09682 2.09683 2.07942 2.07948 2.09054 2.60187 2.04845 2.05326 1.80319 2.23319 1.99075 2.05924 2.20239 2.09488 1.98592 1.82306 2.03483 1.88025 1.88056 1.89709 1.89724 1.86720 1.95477 1.95470 1.87852 1.87508 1.89990 1.89980 2.21179 2.14036 1.93104 1.96201 1.98970 2.33147 1.87750 2.02727 2.37842 1.93133 2.09967 2.25219 -3.14153 0.00003 -0.00008 3.14156 0.00264 2.13952 -2.13467 -3.13985 -1.00297 1.00602 0.00066 -3.14102 -3.14001 0.00150 0.00085 -3.14066 -3.14036 0.00131 -3.14108 0.00057 0.00016 -3.14138 0.00004 3.14158 -0.00010 3.14156 -1.05443 1.05356 3.14107 3.10068 -1.07451 1.01300 1.07417 -3.10103 -1.01351 0.00012 -3.14155 -3.14155 -0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000486 0.000074 0.002271 0.000686 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.654428e-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 3 3 3 4 4 4 5 5 6 6 6 7 7 7 10 10 11 9 10 8 6 8 14 8 9 18 9 11 7 12 13 15 16 17 11 19 20 1.4294 1.4257 1.2535 1.4847 1.3939 1.022 1.4371 1.3854 1.022 1.3229 1.4232 1.5392 1.1095 1.1095 1.1004 1.1004 1.1061 1.3766 1.084 1.0865 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 9 6 6 8 8 8 9 9 3 3 3 7 7 12 6 6 6 15 15 16 2 2 3 1 1 4 1 1 11 5 5 10 1 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 10 8 14 14 9 18 18 11 7 12 13 12 13 13 15 16 17 16 17 17 3 4 4 4 5 5 11 19 19 10 20 20 103.3143 127.9442 114.0764 117.9793 126.1935 120.0219 113.7847 104.4517 116.5948 107.7274 107.7409 108.6989 108.7049 106.9792 112.0089 112.0062 107.6342 107.4368 108.8433 108.8391 126.739 122.6332 110.6278 112.426 114.0109 133.5631 107.553 116.1171 136.3299 110.6701 120.2802 129.0497 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-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 10 10 9 9 8 8 8 14 14 14 6 6 14 14 9 9 18 18 8 8 18 18 11 11 9 9 3 3 3 12 12 12 13 13 13 1 1 19 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 9 9 10 10 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 7 7 7 7 7 7 7 7 7 11 11 11 4 5 11 19 7 12 13 7 12 13 2 4 2 4 2 3 2 3 1 5 1 5 1 4 10 20 15 16 17 15 16 17 15 16 17 5 20 5 -180.0006 -0.0014 0.0029 180.0013 0.1083 122.5502 -122.3522 -179.9337 -57.4918 57.6058 0.0504 -180.0013 -179.9061 0.0422 0.0186 -179.9322 -179.9687 0.0805 -179.9794 0.0217 0.0087 -179.9903 -0.0007 179.9983 0.0026 180.0004 -60.4147 60.3802 179.9794 177.6513 -61.5538 58.0453 61.542 -177.6631 -58.0639 -0.0035 -180.0011 -180.0014 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 146.0831 AuxInfo=1/0/N:7,6,11,10,8,9,3,5,4,2,1/CRV:3.3,4.3,5.3,6.3,8.2,10.1/rA:20OO1NNN2CCC3C3C3C3HHHHHHHHH/rB:;;;;s3;s6;s2s3s4;s1s4s5;s1;s5s10;s6;s6;s3;s7;s7;s7;s4;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.294418 0.000000 4.586231 2.309223 0.000000 2.323727 2.352528 2.292086 0.000000 2.261472 2.946737 4.362695 2.413222 0.000000 5.990395 2.857659 1.444439 3.671013 5.484679 0.000000 6.414868 2.417252 2.445583 4.154857 5.356472 1.519336 0.000000 3.656800 1.228391 1.399957 1.397358 3.009956 2.499660 2.766351 0.000000 1.349732 2.970783 3.642977 1.396579 1.298099 4.955121 5.188722 2.493501 0.000000 1.362215 4.966273 5.719413 3.429498 2.248131 7.063431 7.275438 4.608969 2.115778 0.000000 2.211389 4.317972 5.602412 3.453904 1.371280 6.800597 6.726957 4.304307 2.077848 1.372631 0.000000 6.505805 3.607049 2.059920 4.241269 6.137142 1.094181 2.166361 3.193501 5.546917 7.620603 7.424087 0.000000 6.505513 3.606682 2.059938 4.241251 6.136564 1.094175 2.166401 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-2.29520 -0.45809 -1.11573 -1.18299 1.21729 1.12626 0.29267 -0.05288 -0.09762 0.03167 0.00102 0.00121 0.00285 -0.00695 0.00454 -0.06984 0.06662 0.00761 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 1.13229 0.85934 0.95847 0.85043 1.02271 1.21644 1.23404 0.13795 0.33925 0.44750 1.13246 0.85920 0.97403 0.83842 1.30959 1.04171 1.05943 0.40068 0.20570 0.38592 1.15908 0.83128 0.81866 0.69047 0.96048 0.95709 1.21798 0.11823 0.14762 0.51861 1.15904 0.83124 0.82195 0.70433 0.96052 0.98578 1.21069 0.13274 0.13798 0.49098 1.15976 0.83028 0.89584 0.73459 0.99665 1.04988 0.89914 0.04790 0.13549 0.28221 1.17428 0.81430 0.73749 0.59134 0.78001 0.91767 0.95702 0.08387 0.11236 0.18597 1.17421 0.81431 0.72932 0.67627 0.92833 0.84880 0.94672 0.18658 0.09729 0.25574 1.17442 0.81446 0.79145 0.08310 0.85120 0.87702 0.79529 0.10409 0.03986 0.14978 1.17425 0.81428 0.79070 0.16105 0.81760 0.86495 0.89627 -0.05653 0.13619 0.17534 1.17433 0.81416 0.77029 0.41793 0.84070 0.86239 0.89272 0.08743 0.07359 0.25614 1.17432 0.81420 0.76967 0.44442 0.85743 0.95687 0.82134 0.05742 0.16747 0.24140 0.52209 0.26237 0.52209 0.26234 0.50550 0.21407 0.51116 0.24097 0.51115 0.24103 0.51716 0.28005 0.49697 0.19320 0.51125 0.22210 0.51494 0.21864 -0.0162 -5.0218 -0.0002 5.0218 -50.1625 -62.9823 -65.8681 -5.9016 0.0012 -0.0018 9.5085 -3.3113 -6.1971 -5.9016 0.0012 -0.0018 -52.0943 -17.3674 0.0050 -5.3204 -4.5588 -0.0141 -2.7564 0.5893 -0.0004 0.0021 -2305.2963 -349.2849 -76.6053 -27.4459 0.0413 -40.5012 -0.0132 -0.0069 0.0011 -460.8008 -460.7297 -76.7421 -0.0008 0.0042 3.0353 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.0831 AuxInfo=1/0/N:7,6,11,10,8,9,3,5,4,2,1/CRV:3.3,4.3,5.3,6.3,8.2,10.1/rA:20OO1NNN2CCC3C3C3C3HHHHHHHHH/rB:;;;;s3;s6;s2s3s4;s1s4s5;s1;s5s10;s6;s6;s3;s7;s7;s7;s4;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.328469 0.000000 4.629462 2.367442 0.000000 2.339566 2.362108 2.328045 0.000000 2.309151 3.021466 4.491858 2.489083 0.000000 6.099010 3.061216 1.484714 3.774030 5.726378 0.000000 6.769238 2.856096 2.572894 4.458954 5.857311 1.539232 0.000000 3.725684 1.253533 1.393927 1.437114 3.152157 2.586998 3.043554 0.000000 1.429415 2.931865 3.662143 1.385418 1.322893 5.053930 5.517994 2.517163 0.000000 1.425715 5.066610 5.841136 3.513609 2.303009 7.269583 7.748682 4.755858 2.239315 0.000000 2.260885 4.444014 5.755469 3.550524 1.423226 7.066202 7.272547 4.479212 2.171490 1.376626 0.000000 6.586374 3.819339 2.106804 4.329831 6.371333 1.109531 2.166872 3.279646 5.633672 7.801571 7.674382 0.000000 6.586108 3.817173 2.106985 4.329551 6.369245 1.109538 2.166955 3.278781 5.632628 7.800610 7.672503 1.783575 0.000000 4.481243 3.243209 1.022017 2.420476 4.851662 2.118244 3.470672 2.079490 3.802494 5.817023 5.970880 2.437821 2.438714 0.000000 6.646978 2.610779 2.882844 4.425836 5.548242 2.202148 1.100358 3.031259 5.345811 7.526936 6.956711 3.100233 2.539212 3.824368 0.000000 6.647002 2.613748 2.882567 4.425887 5.550404 2.202132 1.100380 3.031990 5.346673 7.527686 6.958543 2.539165 3.100296 3.823654 1.774055 0.000000 7.846254 3.949912 3.481303 5.521286 6.959646 2.150437 1.106150 4.124895 6.615777 8.849521 8.376510 2.452787 2.453008 4.258505 1.794601 1.794572 0.000000 2.374496 3.263915 2.475354 1.021973 3.305512 3.952004 4.930660 2.139951 2.026289 3.754040 4.131228 4.374744 4.375691 2.125641 5.008792 5.007755 5.921267 0.000000 2.137373 6.130235 6.748420 4.431214 3.379190 8.205213 8.767855 5.746616 3.251483 1.083995 2.286684 8.697779 8.697139 6.615679 8.564268 8.564669 9.863030 4.499148 0.000000 3.325537 5.099967 6.667165 4.550030 2.182992 7.906476 7.956048 5.335149 3.197012 2.227136 1.086495 8.538376 8.536020 6.963642 7.575249 7.577668 9.046741 5.193181 2.846790 0.000000 3.9119579 0.4869837 0.4354523 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= 126 126 126 126 126 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 3570 NPrTT= 18403 LenC2= 3280 LenP2D= 11480. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 4.08D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 125 125 126 126 126 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -547.724042599374 -547.443621957843 0.280420641532 -547.909440261024 -0.465818303182 -547.983425703481 -0.073985442456 -548.001362421337 -0.017936717856 -548.008135027224 -0.006772605888 -548.008531392575 -0.000396365351 -548.008565860535 -0.000034467960 -548.008574627573 -0.000008767038 -548.008635380343 -0.000060752771 -548.008635004586 0.000000375757 -548.008635547619 -0.000000543033 -548.008635570815 -0.000000023196 -548.008635583082 -0.000000012268 -548.008635584459 -0.000000001377 -548.008635584546 -0.000000000087 -548.008635584557 -0.000000000011 -548.008635585 17 5.465753520111e+02 -2.499696538683e+03 7.960202842032e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227454. IVT= 69278 IEndB= 69278 NGot= 402653184 MDV= 368499011 LenX= 368499011 LenY= 368482186 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.37876834e-03 -1.97571053e+00 -7.92728699e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.004386665 -0.041220797 0.000004644 -0.026292852 0.034389335 0.000029441 -0.022152639 -0.004912491 0.000033197 -0.026932813 -0.008656236 0.000026153 0.013885601 0.025608456 0.000015400 -0.000242392 0.001102433 0.000015088 0.035314864 0.011281251 0.000018000 0.017401837 -0.026987400 -0.000089505 0.083902405 -0.007529596 0.000015748 -0.054073910 0.012918619 -0.000002623 -0.039083727 0.012481149 -0.000031915 0.008862829 -0.001287968 0.006875346 0.008857253 -0.001280065 -0.006887038 0.001531360 -0.005413619 -0.000003736 -0.004572092 0.001431857 0.002764777 -0.004566067 0.001418752 -0.002780791 0.012015363 -0.002463086 -0.000005399 -0.001930068 -0.004742758 0.000000739 -0.003302054 0.000240675 0.000001765 -0.003009563 0.003621488 0.000000710 0.083902405 0.018525250 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -548.036281054120 -548.036298729367 -0.000017675247 -548.036298307894 0.000000421472 -548.036298833290 -0.000000525395 -548.036298858890 -0.000000025600 -548.036298866035 -0.000000007145 -548.036298866248 -0.000000000213 -548.036298866276 -0.000000000028 -548.036298866274 0.000000000002 -548.036298866 9 5.456091250653e+02 -2.463907476797e+03 7.787806361198e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227454. IVT= 69278 IEndB= 69278 NGot= 402653184 MDV= 368499011 LenX= 368499011 LenY= 368482186 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= 8256 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.836682 -18.732099 -14.056019 -14.035017 -13.998624 -10.039551 -10.024875 -9.958378 -9.948249 -9.933119 -9.885115 -1.035972 -0.966378 -0.877890 -0.852987 -0.840995 -0.706397 -0.677854 -0.612059 -0.578066 -0.552720 -0.528601 -0.511468 -0.488742 -0.446885 -0.430717 -0.420446 -0.417893 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 1.13244 0.85925 0.96021 0.88910 0.98835 1.18146 1.23746 0.18901 0.36751 0.47168 1.13252 0.85917 0.97665 0.85198 1.30514 1.01825 1.06013 0.42178 0.20953 0.38888 1.15912 0.83128 0.81809 0.70581 0.94800 0.95598 1.21170 0.12285 0.13960 0.51336 1.15907 0.83124 0.82124 0.71890 0.95120 0.98183 1.20763 0.13759 0.14943 0.49234 1.15985 0.83026 0.89612 0.76156 0.94589 1.05636 0.89998 0.03997 0.18167 0.29660 1.17435 0.81434 0.73471 0.61219 0.74775 0.92026 0.94942 0.07663 0.13284 0.17233 1.17423 0.81441 0.72776 0.67759 0.91836 0.84994 0.94544 0.17542 0.09916 0.25244 1.17449 0.81448 0.79236 0.11056 0.83261 0.86596 0.79008 0.11974 0.03346 0.15578 1.17441 0.81432 0.79224 0.19234 0.81043 0.83435 0.87282 -0.06121 0.13118 0.18579 1.17445 0.81420 0.77218 0.43036 0.80294 0.87118 0.87327 0.07376 0.07729 0.25976 1.17441 0.81425 0.76931 0.45487 0.83888 0.94333 0.81523 0.06356 0.15177 0.24967 0.51504 0.26897 0.51503 0.26890 0.50230 0.21165 0.50846 0.24559 0.50848 0.24585 0.51018 0.28745 0.49229 0.19124 0.50798 0.22724 0.51095 0.22693 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N N N C C C C C C H H H H H H H H H -0.276452 -0.224029 -0.405802 -0.450479 -0.068251 -0.334827 -0.634736 0.310478 0.253338 -0.149408 -0.275276 0.215985 0.216062 0.286048 0.245953 0.245665 0.202365 0.316467 0.264777 0.262123 0.00000 4.40836217e-01 -2.04430078e+00 1.04073143e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1205 -5.1961 0.0026 5.3155 -45.5526 -64.4670 -66.5759 -5.7181 -0.0024 0.0030 13.3126 -5.6018 -7.7107 -5.7181 -0.0024 0.0030 -33.5518 -22.1925 0.0316 -1.5729 -5.1590 -0.0073 0.7642 -0.8534 0.0136 0.0169 -2378.9754 -361.0948 -77.6431 -34.2981 -0.0690 -50.4337 0.0618 -0.0240 0.1013 -495.5274 -505.1105 -77.0573 -0.0351 0.0173 -2.4013 0 -548.0362989 7.746E-9 1.254E-4 9.8975805,-4.1648383,-5.7327422,-4.2512935,-0.0018038,0.0021951 C01 [X(C6H9N3O2)] 0.4408362 -2.0443008 0.0010407 @ -0.000180389 0.000021631 0.000006448 0.000021972 0.000117844 0.000047922 -0.000068938 -0.000011621 0.000037333 -0.000142786 -0.000013008 0.000025144 -0.000150428 0.000439493 -0.000006604 0.000104288 -0.000031692 0.000002866 0.000041414 0.000071354 -0.000003188 -0.000131490 -0.000036471 -0.000129366 0.000397521 -0.000390911 0.000005602 0.000192453 -0.000395374 -0.000005957 -0.000044688 0.000238929 0.000006182 0.000035025 -0.000017083 0.000026021 0.000031663 -0.000009201 -0.000033789 0.000027773 -0.000053640 0.000006182 -0.000044439 0.000001690 -0.000003248 -0.000046785 0.000003845 0.000009365 0.000072754 -0.000022389 0.000002860 -0.000011064 -0.000010390 0.000007144 -0.000055313 0.000092452 -0.000001596 -0.000048542 0.000004542 0.000000676 146.0831 AuxInfo=1/0/N:7,6,11,10,8,9,3,5,4,2,1/CRV:3.3,4.3,5.3,6.3,8.2,10.1/rA:20OO1NNN2CCC3C3C3C3HHHHHHHHH/rB:;;;;s3;s6;s2s3s4;s1s4s5;s1;s5s10;s6;s6;s3;s7;s7;s7;s4;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000118844 EM64L-G09RevD.01 25-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C6H9N3O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 146.0831 0 1 AuxInfo=1/0/N:7,6,11,10,8,9,3,5,4,2,1/CRV:3.3,4.3,5.3,6.3,8.2,10.1/rA:20OO1NNN2CCC3C3C3C3HHHHHHHHH/rB:;;;;s3;s6;s2s3s4;s1s4s5;s1;s5s10;s6;s6;s3;s7;s7;s7;s4;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5122.inp" -scrdir="/scratch/" chk=000118844-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 000118844 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 2 2 2 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 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| 0.000454 0.000128 0.004369 0.002044 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.127653e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 591.4814388307 128 300 128 41 41 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.0831 AuxInfo=1/0/N:7,6,11,10,8,9,3,5,4,2,1/CRV:3.3,4.3,5.3,6.3,8.2,10.1/rA:20OO1NNN2CCC3C3C3C3HHHHHHHHH/rB:;;;;s3;s6;s2s3s4;s1s4s5;s1;s5s10;s6;s6;s3;s7;s7;s7;s4;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.328468 0.000000 4.629461 2.367441 0.000000 2.339566 2.362109 2.328045 0.000000 2.309151 3.021466 4.491858 2.489083 0.000000 6.099009 3.061216 1.484714 3.774030 5.726377 0.000000 6.769237 2.856096 2.572894 4.458955 5.857311 1.539231 0.000000 3.725684 1.253533 1.393926 1.437115 3.152157 2.586997 3.043554 0.000000 1.429414 2.931865 3.662143 1.385418 1.322894 5.053930 5.517995 2.517164 0.000000 1.425715 5.066610 5.841136 3.513609 2.303010 7.269583 7.748682 4.755858 2.239315 0.000000 2.260885 4.444015 5.755469 3.550524 1.423227 7.066202 7.272547 4.479212 2.171490 1.376626 0.000000 6.586373 3.819338 2.106804 4.329831 6.371333 1.109531 2.166872 3.279645 5.633671 7.801570 7.674382 0.000000 6.586107 3.817173 2.106985 4.329551 6.369245 1.109538 2.166955 3.278781 5.632628 7.800610 7.672503 1.783575 0.000000 4.481242 3.243208 1.022017 2.420476 4.851662 2.118244 3.470672 2.079489 3.802493 5.817022 5.970880 2.437820 2.438713 0.000000 6.646978 2.610779 2.882844 4.425837 5.548242 2.202148 1.100358 3.031258 5.345811 7.526936 6.956712 3.100233 2.539212 3.824367 0.000000 6.647002 2.613748 2.882567 4.425888 5.550404 2.202131 1.100380 3.031990 5.346673 7.527686 6.958544 2.539165 3.100296 3.823654 1.774055 0.000000 7.846253 3.949912 3.481303 5.521285 6.959645 2.150437 1.106149 4.124894 6.615777 8.849520 8.376510 2.452788 2.453008 4.258504 1.794601 1.794571 0.000000 2.374495 3.263915 2.475354 1.021973 3.305512 3.952004 4.930660 2.139951 2.026289 3.754039 4.131228 4.374743 4.375690 2.125641 5.008792 5.007755 5.921266 0.000000 2.137373 6.130235 6.748420 4.431213 3.379190 8.205213 8.767855 5.746616 3.251483 1.083995 2.286683 8.697778 8.697139 6.615679 8.564268 8.564669 9.863029 4.499148 0.000000 3.325537 5.099967 6.667165 4.550030 2.182992 7.906476 7.956049 5.335149 3.197012 2.227136 1.086496 8.538376 8.536020 6.963642 7.575249 7.577669 9.046741 5.193181 2.846789 0.000000 C6H9N3O2 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 0 146.0831 AuxInfo=1/0/N:7,6,11,10,8,9,3,5,4,2,1/CRV:3.3,4.3,5.3,6.3,8.2,10.1/rA:20OO1NNN2CCC3C3C3C3HHHHHHHHH/rB:;;;;s3;s6;s2s3s4;s1s4s5;s1;s5s10;s6;s6;s3;s7;s7;s7;s4;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;; 3.9119583 0.4869838 0.4354524 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= 3570 NPrTT= 18403 LenC2= 3280 LenP2D= 11480. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 4.08D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 125 125 126 126 126 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -547.763795333525 -547.453330616294 0.310464717231 -547.851907965716 -0.398577349422 -548.025618405859 -0.173710440143 -548.030186329811 -0.004567923952 -548.035939533173 -0.005753203362 -548.036185531197 -0.000245998023 -548.036240021777 -0.000054490581 -548.036259861616 -0.000019839839 -548.036261765934 -0.000001904318 -548.036295358944 -0.000033593010 -548.036295216854 0.000000142090 -548.036295493841 -0.000000276987 -548.036295503006 -0.000000009165 -548.036295517386 -0.000000014381 -548.036295518140 -0.000000000753 -548.036295518180 -0.000000000040 -548.036295518177 0.000000000003 -548.036295518 18 5.456091284599e+02 -2.463907489871e+03 7.787806270622e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227666. IVT= 69490 IEndB= 69490 NGot= 939524096 MDV= 905369711 LenX= 905369711 LenY= 905352886 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= 8256 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523764 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35164233. 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 5.66D-15 1.59D-09 XBig12= 2.09D+02 1.15D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 5.66D-15 1.59D-09 XBig12= 9.79D+01 1.99D+00. 60 vectors produced by pass 2 Test12= 5.66D-15 1.59D-09 XBig12= 4.44D-01 8.16D-02. 60 vectors produced by pass 3 Test12= 5.66D-15 1.59D-09 XBig12= 3.66D-04 2.54D-03. 44 vectors produced by pass 4 Test12= 5.66D-15 1.59D-09 XBig12= 7.17D-08 2.90D-05. 8 vectors produced by pass 5 Test12= 5.66D-15 1.59D-09 XBig12= 5.86D-12 2.95D-07. 2 vectors produced by pass 6 Test12= 5.66D-15 1.59D-09 XBig12= 4.41D-16 2.23D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 294 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 143.263 -4.934 88.888 -0.010 -0.010 48.822 209.480 -6.532 198.571 -0.027 -0.057 73.542 (Enter /mnt/data/applications/G09/g09/l716.exe) PT507.300S 2017-08-25T17:13:36.000+02:00 -18.83668 -18.73210 -14.05602 -14.03502 -13.99862 -10.03955 -10.02488 -9.95838 -9.94825 -9.93312 -9.88511 -1.03597 -0.96638 -0.87789 -0.85299 -0.84100 -0.70640 -0.67785 -0.61206 -0.57807 -0.55272 -0.52860 -0.51147 -0.48874 -0.44688 -0.43072 -0.42045 -0.41789 -0.39479 -0.37163 -0.35938 -0.34671 -0.33694 -0.32915 -0.31680 -0.28977 -0.27108 -0.23293 -0.21830 -0.20796 -0.19522 -0.04171 -0.00279 0.01467 0.03532 0.05430 0.07168 0.09278 0.10483 0.11581 0.12396 0.13127 0.14067 0.15409 0.17053 0.17706 0.18067 0.18281 0.21210 0.23697 0.23703 0.25163 0.26186 0.26639 0.27484 0.28666 0.29641 0.30872 0.31672 0.32190 0.33384 0.34762 0.35457 0.37410 0.37852 0.39162 0.40185 0.40823 0.42224 0.46609 0.50676 0.51149 0.52977 0.57089 0.58474 0.59322 0.62739 0.63988 0.64601 0.70244 0.72634 0.74736 0.78553 0.79108 0.79847 0.81122 0.84001 0.84819 0.87781 0.91173 0.93613 0.96255 1.01291 1.05637 1.06318 1.06498 1.10309 1.10475 1.12267 1.19373 1.27609 1.33623 1.34393 1.39192 1.43560 1.66542 1.69431 22.33085 22.39786 22.42773 22.50875 22.60752 22.62576 31.44815 31.46952 31.50671 41.47017 41.55286 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 O O N N N C C C C C C H H H H H H H H H -0.276456 -0.224032 -0.405805 -0.450480 -0.068245 -0.334829 -0.634711 0.310494 0.253326 -0.149409 -0.275276 0.215982 0.216058 0.286049 0.245949 0.245660 0.202361 0.316463 0.264776 0.262125 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O N N N C C C C C C -0.276456 -0.224032 -0.119755 -0.134017 -0.068245 0.097210 0.059259 0.310494 0.253326 0.115368 -0.013151 0.00000 4.01045263e-01 -2.05248610e+00 -1.16859313e-04 1.43262593e+02 -4.93430689e+00 8.88880593e+01 -1.01261987e-02 -1.04019964e-02 4.88219448e+01 -107.3328 -43.3079 -11.0250 -3.3593 0.0006 0.0006 0.0009 8.4446 49.6286 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 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 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