Gaussian 09 GINC-KIMIK2104 CBGUSER 000000559 EM64L-G09RevD.01 13-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 118.07300000000001 0 1 AuxInfo=1/0/N:5,7,6,8,9,3,4,2,1/E:(6,7)/CRV:4.3,5.3,8.2,9.1/rA:20O1N2NNCCCC3C3HHHHHHHHHHH/rB:;;;;s2s5;s5;s1s7;s2s3s4;s5;s5;s6;s6;s7;s7;s8;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27521.inp" -scrdir="/scratch/" chk=000000559.chk nprocshared=8 mem=21GB #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 000000559 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 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 2 2 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 (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 1 2 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 6 9 9 17 18 9 19 20 6 7 10 11 12 13 8 14 15 16 1.2263 1.4636 1.2968 1.3749 1.0142 1.0141 1.3772 1.0143 1.0138 1.5241 1.5271 1.0969 1.0975 1.0967 1.0967 1.5101 1.095 1.0954 1.1037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 9 9 17 9 9 19 6 6 6 7 7 10 2 2 2 5 5 12 5 5 5 8 8 14 1 1 7 2 2 3 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 17 18 18 19 20 20 7 10 11 10 11 11 5 12 13 12 13 13 8 14 15 14 15 15 7 16 16 3 4 4 116.7592 121.0791 121.5385 117.3823 120.9974 122.2591 116.7434 112.4697 109.1361 109.3936 109.6142 109.413 106.6434 109.8363 110.4893 110.3715 109.2666 108.2896 108.5402 112.5522 111.1387 110.2895 106.9379 107.5435 108.1864 124.7794 120.3526 114.8666 120.3258 127.8548 111.8193 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 6 6 17 17 18 18 19 19 20 20 7 7 7 10 10 10 11 11 11 6 6 6 10 10 10 11 11 11 5 5 14 14 15 15 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 9 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 5 12 13 3 4 2 4 2 4 2 3 2 3 2 12 13 2 12 13 2 12 13 8 14 15 8 14 15 8 14 15 1 16 1 16 1 16 177.7883 -61.5968 58.4592 179.9983 0.0203 -0.0283 179.953 -179.928 0.0533 -179.9748 0.0456 0.1489 -179.8306 61.4231 -59.928 -177.9808 -176.705 61.9439 -56.1089 -60.3741 178.2748 60.2219 -179.1973 -59.2778 60.7028 59.2027 179.1222 -60.8973 -57.411 62.5085 -177.511 2.1962 -178.2375 -120.1252 59.4411 123.8695 -56.5642 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 97 120 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= 2926 NPrTT= 14757 LenC2= 2759 LenP2D= 9784. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 3.85D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00164 0.00232 0.00456 0.00485 0.00634 0.01833 0.02283 0.02522 0.02860 0.03291 0.03616 0.03769 0.04640 0.04762 0.04949 0.05659 0.06158 0.08217 0.09769 0.11300 0.11965 0.12985 0.13707 0.14212 0.14878 0.15879 0.16077 0.16107 0.21535 0.22010 0.22490 0.23668 0.24601 0.25297 0.25677 0.29806 0.29969 0.32558 0.33402 0.33832 0.33936 0.33998 0.34140 0.34503 0.35756 0.40206 0.45318 0.45444 0.46435 0.48151 0.50120 0.54859 0.71808 0.89362 RFO step: Lambda=-6.20997514D-08. 1 2 3 0.00120847 0.00000111 0.00000000 0.00000085 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 2.37472 2.79189 2.47992 2.65304 1.92486 1.92549 2.65583 1.92319 1.91960 2.91717 2.90446 2.09199 2.08753 2.10894 2.11081 2.85529 2.10342 2.10213 2.12326 2.08940 2.00423 2.08511 2.05451 2.09889 2.08131 2.05983 1.94153 1.91766 1.90581 1.92693 1.90267 1.86757 1.90749 1.93230 1.96438 1.89718 1.89556 1.86528 2.01495 1.88627 1.94969 1.89329 1.88166 1.82819 2.18958 2.09623 1.99734 2.09058 2.21539 1.97708 2.82227 -1.37168 0.71466 -2.98506 0.13822 0.05841 -3.06725 -2.52856 0.62896 -2.70275 0.42155 0.12141 -3.03748 0.99206 -1.11868 3.14113 3.13124 1.02050 -1.00288 -1.10865 3.06379 1.04041 -3.00552 -0.88258 1.11962 1.14384 -3.01640 -1.01420 -0.90295 1.21999 -3.06099 0.08272 -3.06783 -2.03644 1.09619 2.27611 -0.87444 0.00001 -0.00007 0.00007 0.00002 0.00004 0.00007 -0.00008 0.00003 0.00001 0.00006 0.00002 0.00000 0.00001 0.00003 0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00002 0.00002 -0.00003 0.00004 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00004 -0.00004 0.00004 -0.00011 0.00006 0.00002 -0.00007 -0.00003 0.00000 -0.00006 -0.00006 -0.00004 -0.00002 -0.00003 -0.00004 -0.00008 -0.00008 0.00003 -0.00006 0.00007 -0.00005 0.00015 -0.00005 0.00018 -0.00011 -0.00001 -0.00004 0.00010 -0.00009 -0.00002 0.00005 0.00000 0.00000 0.00004 0.00002 -0.00008 0.00001 0.00001 -0.00001 0.00021 -0.00014 0.00014 -0.00011 -0.00010 -0.00003 -0.00002 0.00006 -0.00002 -0.00012 0.00014 0.00056 0.00049 0.00054 0.00023 0.00011 -0.00030 -0.00019 -0.00035 -0.00024 -0.00019 -0.00031 0.00004 -0.00007 0.00026 0.00027 0.00029 0.00029 0.00029 0.00031 0.00029 0.00030 0.00032 -0.00120 -0.00087 -0.00093 -0.00130 -0.00096 -0.00103 -0.00131 -0.00098 -0.00104 -0.00101 -0.00095 -0.00138 -0.00132 -0.00129 -0.00123 0.00003 -0.00015 0.00004 0.00005 0.00001 0.00006 -0.00009 0.00004 0.00003 0.00016 0.00005 0.00001 0.00003 0.00006 0.00004 0.00005 -0.00002 0.00005 0.00005 -0.00007 0.00020 0.00012 0.00000 0.00009 -0.00002 -0.00012 0.00005 -0.00004 0.00004 -0.00005 0.00006 -0.00006 0.00003 0.00007 -0.00003 0.00001 0.00002 -0.00011 0.00004 0.00004 -0.00014 0.00015 -0.00003 -0.00006 0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00001 -0.00119 -0.00112 -0.00123 -0.00003 -0.00030 0.00019 0.00043 -0.00037 -0.00013 0.00079 0.00053 0.00056 0.00030 0.00021 0.00010 0.00021 0.00015 0.00004 0.00015 0.00008 -0.00003 0.00009 -0.00055 -0.00031 -0.00044 -0.00050 -0.00025 -0.00038 -0.00043 -0.00019 -0.00032 -0.00078 -0.00067 -0.00097 -0.00086 -0.00095 -0.00084 -0.00002 -0.00019 0.00008 -0.00006 0.00007 0.00008 -0.00016 0.00002 0.00002 0.00011 -0.00001 -0.00003 0.00002 0.00003 0.00000 -0.00003 -0.00009 0.00008 -0.00001 -0.00001 0.00015 0.00026 -0.00006 0.00027 -0.00013 -0.00013 0.00001 0.00006 -0.00005 -0.00007 0.00010 -0.00006 0.00003 0.00011 -0.00001 -0.00007 0.00003 -0.00010 0.00003 0.00024 -0.00028 0.00029 -0.00013 -0.00016 -0.00001 -0.00002 0.00004 -0.00003 -0.00011 0.00014 -0.00063 -0.00063 -0.00069 0.00021 -0.00019 -0.00011 0.00024 -0.00072 -0.00037 0.00060 0.00022 0.00060 0.00022 0.00047 0.00037 0.00050 0.00044 0.00033 0.00047 0.00038 0.00027 0.00041 -0.00176 -0.00117 -0.00137 -0.00179 -0.00121 -0.00141 -0.00175 -0.00116 -0.00136 -0.00179 -0.00162 -0.00235 -0.00218 -0.00224 -0.00207 2.37470 2.79171 2.48000 2.65297 1.92493 1.92557 2.65567 1.92321 1.91962 2.91727 2.90445 2.09196 2.08755 2.10897 2.11081 2.85526 2.10333 2.10221 2.12325 2.08939 2.00438 2.08538 2.05446 2.09915 2.08118 2.05970 1.94154 1.91772 1.90576 1.92686 1.90277 1.86752 1.90752 1.93241 1.96437 1.89711 1.89559 1.86518 2.01498 1.88651 1.94941 1.89358 1.88153 1.82803 2.18957 2.09621 1.99737 2.09055 2.21528 1.97722 2.82164 -1.37231 0.71397 -2.98486 0.13803 0.05831 -3.06701 -2.52929 0.62858 -2.70215 0.42177 0.12201 -3.03725 0.99254 -1.11831 -3.14155 3.13168 1.02083 -1.00241 -1.10828 3.06406 1.04082 -3.00728 -0.88376 1.11825 1.14205 -3.01761 -1.01560 -0.90470 1.21882 -3.06235 0.08093 -3.06945 -2.03879 1.09401 2.27387 -0.87651 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000020 0.006206 0.001208 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.095964e-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 1 2 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 6 9 9 17 18 9 19 20 6 7 10 11 12 13 8 14 15 16 1.2566 1.4774 1.3123 1.4039 1.0186 1.0189 1.4054 1.0177 1.0158 1.5437 1.537 1.107 1.1047 1.116 1.117 1.511 1.1131 1.1124 1.1236 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 6 9 9 17 9 9 19 6 6 6 7 7 10 2 2 2 5 5 12 5 5 5 8 8 14 1 1 7 2 2 3 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 17 18 18 19 20 20 7 10 11 10 11 11 5 12 13 12 13 13 8 14 15 14 15 15 7 16 16 3 4 4 119.7136 114.8341 119.4681 117.715 120.2573 119.25 118.0198 111.2417 109.8738 109.1949 110.405 109.0149 107.0042 109.2912 110.7128 112.5508 108.7004 108.6076 106.8729 115.4478 108.0752 111.709 108.4775 107.8115 104.7474 125.4536 120.1053 114.4391 119.7817 126.9326 113.2785 -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 9 9 9 6 6 17 17 18 18 19 19 20 20 7 7 7 10 10 10 11 11 11 6 6 6 10 10 10 11 11 11 5 5 14 14 15 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 6 6 6 9 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 5 12 13 3 4 2 4 2 4 2 3 2 3 2 12 13 2 12 13 2 12 13 8 14 15 8 14 15 8 14 15 1 16 1 16 1 161.7044 -78.5916 40.9472 -171.0316 7.9197 3.3469 -175.7405 -144.876 36.0365 -154.8561 24.1531 6.9564 -174.0345 56.8411 -64.0954 -180.0266 179.4069 58.4704 -57.4608 -63.5211 175.5423 59.6111 -172.2038 -50.5683 64.1498 65.5373 -172.8272 -58.1091 -51.7353 69.9002 -175.3818 4.7393 -175.7739 -116.6796 62.8072 130.4115 -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 0 118.07300000000001 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|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 1.13251 0.85919 0.97860 0.85017 1.25920 1.07009 1.05183 0.37045 0.34368 0.26980 1.15961 0.83053 0.86882 0.70513 0.93536 1.03486 0.99889 0.03171 0.21875 0.32193 1.15901 0.83143 0.81585 0.71958 0.96750 0.98033 1.22468 0.16676 0.23539 0.55467 1.15902 0.83146 0.81718 0.70959 0.97024 0.98650 1.21596 0.18780 0.22959 0.55896 1.17425 0.81419 0.72735 0.60515 0.87036 0.89689 0.91168 0.06960 0.14624 0.16842 1.17428 0.81422 0.73171 0.64117 0.88445 0.84251 0.93239 0.09518 0.12299 0.22303 1.17423 0.81419 0.73286 0.60021 0.87753 0.92027 0.90680 0.06071 0.18872 0.16523 1.17466 0.81398 0.80019 0.46064 0.91476 0.76900 0.79752 0.11309 0.13749 0.10070 1.17440 0.81455 0.78653 0.13738 0.91298 0.82229 0.81706 0.05380 0.07057 0.16573 0.51671 0.28303 0.51370 0.25630 0.52127 0.29040 0.52182 0.27003 0.50579 0.22422 0.51191 0.27498 0.52113 0.30951 0.48948 0.18329 0.49975 0.21160 0.49812 0.20394 0.49373 0.16254 -6.0694 -0.3496 2.5485 6.5920 -48.0615 -47.0936 -56.9271 2.8391 5.4680 -1.3541 2.6326 3.6005 -6.2330 2.8391 5.4680 -1.3541 -155.1491 8.7950 -2.6635 -12.3229 15.3015 31.4278 9.9317 0.1674 -1.7492 6.7025 -1969.0722 -236.7420 -123.5617 2.2725 66.6262 -14.0648 -11.9297 -3.6061 -0.8404 -326.7302 -399.7845 -68.5884 -13.6075 1.8456 3.1895 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118.07300000000001 AuxInfo=1/0/N:5,7,6,8,9,3,4,2,1/E:(6,7)/CRV:4.3,5.3,8.2,9.1/rA:20O1N2NNCCCC3C3HHHHHHHHHHH/rB:;;;;s2s5;s5;s1s7;s2s3s4;s5;s5;s6;s6;s7;s7;s8;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.925798 0.000000 6.956763 2.350196 0.000000 7.172535 2.431827 2.346424 0.000000 2.924729 2.464278 4.766045 4.386877 0.000000 4.436839 1.477407 3.706519 2.898251 1.543699 0.000000 2.462693 2.917620 5.079555 5.170272 1.536976 2.542542 0.000000 1.256648 4.273020 6.307001 6.595811 2.577018 3.919097 1.510957 0.000000 6.211012 1.312319 1.403926 1.405405 3.678828 2.413904 4.219810 5.579845 0.000000 3.007150 3.425030 5.738270 5.019599 1.107033 2.184130 2.185011 2.895128 4.545778 0.000000 2.754698 2.733418 4.777544 4.665314 1.104675 2.173626 2.165404 2.769503 3.863149 1.777945 0.000000 4.930628 2.143478 4.204277 3.094284 2.175588 1.116003 2.808923 4.254432 2.877764 2.497776 3.087670 0.000000 5.030519 2.167061 3.994195 2.726164 2.175103 1.116992 3.498934 4.737851 2.668611 2.490211 2.492841 1.793534 0.000000 3.139201 2.450568 4.303431 4.832053 2.159362 2.686507 1.113084 2.141961 3.683658 3.085457 2.545299 3.052242 3.719439 0.000000 3.198783 3.354290 5.496804 5.365173 2.205575 2.851368 1.112400 2.132764 4.562147 2.541878 3.104706 2.662354 3.856649 1.762605 0.000000 2.063502 4.957089 6.840113 7.309889 3.571245 4.764696 2.224899 1.123582 6.231456 3.902997 3.838938 4.961233 5.682656 2.568301 2.478396 0.000000 6.547557 2.493525 1.018590 3.255741 4.728289 3.956288 4.823176 5.893764 2.051764 5.784446 4.636459 4.546052 4.404221 3.915589 5.340646 6.343809 0.000000 7.914804 3.205519 1.018924 2.579913 5.663865 4.491170 5.932632 7.203932 2.101582 6.600280 5.753090 4.823434 4.740066 5.139228 6.234318 7.676228 1.743876 0.000000 8.038163 3.296844 2.546179 1.017711 5.293001 3.844422 6.120901 7.512955 2.110049 5.921372 5.452275 4.095831 3.527922 5.732551 6.365361 8.238864 3.538883 2.518451 0.000000 7.044906 2.697743 3.279798 1.015806 4.144293 2.618504 5.054875 6.499653 2.098132 4.576913 4.565625 2.595519 2.283299 4.927709 5.136490 7.258482 4.113737 3.558826 1.743245 0.000000 4.2453792 0.5852981 0.5426721 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= 110 110 110 110 110 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 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 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= 2926 NPrTT= 14757 LenC2= 2754 LenP2D= 9745. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 4.45D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 110 110 110 110 110 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -435.771261679830 -435.854297375716 -0.083035695885 -435.957043817151 -0.102746441435 -435.489328892856 0.467714924295 -435.978813560469 -0.489484667613 -436.025477050976 -0.046663490507 -436.026388974421 -0.000911923444 -436.026403277411 -0.000014302990 -436.026409986416 -0.000006709005 -436.026399028793 0.000010957623 -436.026399044620 -0.000000015827 -436.026399105313 -0.000000060692 -436.026399125401 -0.000000020088 -436.026399131828 -0.000000006427 -436.026399131938 -0.000000000111 -436.026399131979 -0.000000000040 -436.026399131987 -0.000000000008 -436.026399132 17 4.344611663470e+02 -1.892735038659e+03 5.853054465479e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21041313. IVT= 57790 IEndB= 57790 NGot= 2818572288 MDV= 2798489543 LenX= 2798489543 LenY= 2798476558 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.38786745e+00 -1.37526319e-01 1.00264929e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.024246129 -0.017885321 -0.032278353 0.013873010 0.005202128 -0.001578095 -0.016722311 0.023190488 -0.003151123 -0.011633043 -0.024299255 0.006977462 -0.000451345 0.000217575 -0.000793812 0.002724665 0.008624398 -0.004538339 0.008725471 -0.005546787 -0.008634087 -0.021392988 0.010713427 0.023247308 -0.000632409 0.009168315 -0.001822264 0.004605110 -0.005366389 0.000398705 -0.000087701 0.001470115 -0.004215420 -0.000142487 -0.007567793 0.011565798 -0.002566564 -0.011441091 -0.005605131 -0.008474490 0.006054341 0.001772738 -0.002424457 0.000950044 0.010789149 0.004896464 0.008640299 0.008553271 0.005447147 -0.002310560 -0.000299974 -0.001270676 0.000674735 -0.000130125 -0.001839231 -0.001428542 0.000364792 0.003119706 0.000939875 -0.000622501 0.032278353 0.010123636 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -436.034547621274 -436.034567993520 -0.000020372246 -436.034567875059 0.000000118460 -436.034568195842 -0.000000320782 -436.034568306543 -0.000000110702 -436.034568308106 -0.000000001563 -436.034568308601 -0.000000000495 -436.034568308636 -0.000000000035 -436.034568308646 -0.000000000009 -436.034568309 9 4.339566776599e+02 -1.882497794234e+03 5.804683031847e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21040910. IVT= 57790 IEndB= 57790 NGot= 2818572288 MDV= 2798489543 LenX= 2798489543 LenY= 2798476558 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= 6328 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 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 -18.752036 -14.013355 -14.002640 -13.955598 -9.994845 -9.974836 -9.915755 -9.891591 -9.883236 -0.942032 -0.889120 -0.794681 -0.786201 -0.705155 -0.636265 -0.563379 -0.531609 -0.491425 -0.490800 -0.472722 -0.428545 -0.419305 -0.414590 -0.390851 -0.376679 -0.352367 -0.331570 -0.315784 -0.309772 -0.293540 -0.282985 -0.222903 -0.192822 -0.190749 -0.179971 -0.059292 0.014228 0.044502 0.076871 0.101094 0.104572 0.120543 0.127783 0.132080 0.150786 0.153883 0.168728 0.172822 0.186134 0.196486 0.220491 0.227158 0.236445 0.242833 0.262558 0.288173 0.298153 0.302258 0.316632 0.340981 0.369916 0.373793 0.382018 0.390266 0.404881 0.412694 0.440047 0.447463 0.457066 0.469859 0.500007 0.523630 0.535415 0.543105 0.571947 0.617091 0.664486 0.679019 0.716414 0.729848 0.747366 0.764894 0.787775 0.856588 0.874576 0.892775 0.916372 0.938979 0.958322 0.978333 1.012474 1.019881 1.077202 1.098475 1.109006 1.135128 1.201448 1.242232 1.309121 1.380216 1.414777 1.483954 1.626235 22.388530 22.431642 22.551046 22.627583 22.677907 31.420211 31.488255 31.565207 41.507541 29.117779 22.047448 22.047103 22.047257 15.961297 15.957073 15.959105 15.955726 15.957621 2.679859 1.858049 1.977797 1.915992 1.510035 1.581889 1.601909 1.517907 1.442135 1.391808 1.424222 1.431464 1.282289 1.206612 1.370051 1.279326 1.950347 1.383726 1.531742 1.527904 1.412728 1.235731 1.692127 1.822105 2.198453 1.701722 1.998073 1.895229 1.312264 1.350727 1.129943 1.301137 1.216856 1.264887 1.307430 1.181989 1.418260 1.410226 1.285281 1.373314 1.582405 1.333775 1.440389 1.414788 1.400669 1.460730 1.496707 1.276475 1.383908 1.506020 1.254039 1.249971 1.819250 1.944158 1.760121 2.023423 1.477943 2.231977 2.357328 2.649045 2.204638 2.767404 2.867688 2.656599 2.817458 1.982401 2.242214 2.372079 2.426292 2.463351 2.479562 2.315405 2.531079 2.782594 2.584187 2.619062 3.028592 3.135645 3.191527 2.843258 3.033405 2.863093 2.993318 2.403430 2.576304 2.545750 2.719068 2.710365 2.796713 3.143548 3.117883 3.376158 3.797686 4.926486 57.399620 57.407724 57.407519 57.395780 57.375487 80.072482 80.073924 80.071373 105.848328 4.339566776599D+02 PT1048.099S 2017-04-13T04:51:37.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O N N N C C C C C H H H H H H H H H H H -0.185533 -0.105601 -0.655200 -0.666298 -0.384129 -0.461926 -0.440749 -0.082017 0.244716 0.200261 0.229995 0.188327 0.208144 0.269996 0.213110 0.169364 0.327226 0.288645 0.297944 0.343726 0.00000 -9.97484 -9.91576 -9.89159 -9.88324 -0.94203 -0.88912 -0.79468 -0.78620 -0.70515 -0.63627 -0.56338 -0.53161 -0.49142 -0.49080 -0.47272 -0.42855 -0.41931 -0.41459 -0.39085 -0.37668 -0.35237 -0.33157 -0.31578 -0.30977 -0.29354 -0.28299 -0.22290 -0.19282 -0.19075 -0.17997 -0.05929 0.01423 0.04450 0.07687 0.10109 0.10457 0.12054 0.12778 0.13208 0.15079 0.15388 0.16873 0.17282 0.18613 0.19649 0.22049 0.22716 0.23645 0.24283 0.26256 0.28817 0.29815 0.30226 0.31663 0.34098 0.36992 0.37379 0.38202 0.39027 0.40488 0.41269 0.44005 0.44746 0.45707 0.46986 0.50001 0.52363 0.53541 0.54311 0.57195 0.61709 0.66449 0.67902 0.71641 0.72985 0.74737 0.76489 0.78778 0.85659 0.87458 0.89277 0.91637 0.93898 0.95832 0.97833 1.01247 1.01988 1.07720 1.09847 1.10901 1.13513 1.20145 1.24223 1.30912 1.38022 1.41478 1.48395 1.62624 22.38853 22.43164 22.55105 22.62758 22.67791 31.42021 31.48826 31.56521 41.50754 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 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 -18.75204 -14.01335 -14.00264 -13.95560 -9.99484 -9.97484 -9.91576 -9.89159 -9.88324 -0.94203 -0.88912 -0.79468 -0.78620 -0.70515 -0.63627 -0.56338 -0.53161 -0.49142 -0.49080 -0.47272 -0.42855 -0.41931 -0.41459 -0.39085 -0.37668 -0.35237 -0.33157 -0.31578 -0.30977 -0.29354 -0.28299 -0.22290 -0.19282 -0.19075 -0.17997 -0.05929 0.01423 0.04450 0.07687 0.10109 0.10457 0.12054 0.12778 0.13208 0.15079 0.15388 0.16873 0.17282 0.18613 0.19649 0.22049 0.22716 0.23645 0.24283 0.26256 0.28817 0.29815 0.30226 0.31663 0.34098 0.36992 0.37379 0.38202 0.39027 0.40488 0.41269 0.44005 0.44746 0.45707 0.46986 0.50001 0.52363 0.53541 0.54311 0.57195 0.61709 0.66449 0.67902 0.71641 0.72985 0.74737 0.76489 0.78778 0.85659 0.87458 0.89277 0.91637 0.93898 0.95832 0.97833 1.01247 1.01988 1.07720 1.09847 1.10901 1.13513 1.20145 1.24223 1.30912 1.38022 1.41478 1.48395 1.62624 22.38853 22.43164 22.55105 22.62758 22.67791 31.42021 31.48826 31.56521 41.50754 0.58056 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 0.00000 -0.12109 0.00060 -0.00045 0.00319 0.02368 -0.02588 -0.01689 0.01626 0.03155 0.00083 -0.02379 0.00295 -0.00007 -0.00941 0.03072 0.00757 0.04439 0.01046 -0.00301 -0.00947 0.00719 -0.00254 0.00004 0.00113 -0.00017 -0.00013 0.00003 -0.00029 0.00180 -0.00024 -0.01682 0.00333 -0.01328 -0.00004 -0.00390 0.02780 0.01152 -0.00769 -0.00024 -0.02062 -0.01782 -0.01335 0.01680 0.00513 0.02143 0.01151 -0.00276 0.01003 -0.01217 -0.00749 -0.00880 0.00262 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0.23467 0.72522 0.02892 -0.16306 -0.31376 0.64056 -0.15478 -1.75167 1.12804 0.17720 -0.15055 0.07684 -0.73448 1.52846 -0.37654 0.39846 0.34335 1.59855 0.07266 0.02133 -0.07528 -0.03072 -0.41909 -0.25159 -0.68099 -0.24989 -0.32776 -0.23144 0.06020 0.00390 -0.03779 -0.03061 -0.01229 -0.03149 -0.03489 0.03619 -0.02505 0.00216 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|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 1.13257 0.85915 0.98032 0.86416 1.21816 1.08883 1.05000 0.38065 0.37431 0.25933 1.15965 0.83052 0.86991 0.71673 0.94408 1.03597 0.97049 0.04689 0.21761 0.32773 1.15913 0.83132 0.82379 0.73754 0.99399 0.95939 1.18422 0.20808 0.22241 0.51359 1.15908 0.83142 0.81948 0.72008 0.99159 0.97721 1.18002 0.23614 0.23139 0.51066 1.17429 0.81422 0.72676 0.61357 0.85931 0.89107 0.90983 0.06992 0.15277 0.16778 1.17434 0.81426 0.72961 0.65486 0.87436 0.82918 0.92524 0.10018 0.12086 0.22166 1.17426 0.81421 0.73004 0.61592 0.88245 0.90778 0.89766 0.06520 0.17626 0.16465 1.17471 0.81400 0.79887 0.47645 0.87748 0.76386 0.81039 0.11864 0.14893 0.08569 1.17447 0.81459 0.78499 0.18743 0.89586 0.81619 0.80632 0.07181 0.05422 0.18120 0.51269 0.28634 0.51032 0.26112 0.51288 0.29388 0.51275 0.29027 0.49517 0.22847 0.50539 0.28329 0.51198 0.32603 0.49037 0.19119 0.49571 0.21070 0.49307 0.19633 0.49452 0.17130 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O N N N C C C C C H H H H H H H H H H H -0.207487 -0.119590 -0.633466 -0.657084 -0.379534 -0.444551 -0.428425 -0.069023 0.212930 0.200976 0.228558 0.193239 0.196978 0.276356 0.211313 0.161997 0.318442 0.293589 0.310601 0.334183 0.00000 -2.19180737e+00 -2.52246885e-01 9.63993241e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.5710 -0.6411 2.4502 6.1197 -52.3068 -46.3131 -57.8001 1.4709 7.7515 0.6591 -0.1668 5.8269 -5.6601 1.4709 7.7515 0.6591 -126.8643 6.2126 -1.0620 -13.8930 2.9204 31.7495 7.8656 -1.5553 0.1508 0.8041 -2036.7086 -268.8674 -130.4653 -36.3458 128.2023 -37.3972 -1.6519 13.9966 5.1912 -322.9317 -414.4145 -75.5981 33.4255 2.2046 -5.8871 0 -436.0345683 4.058E-9 3.672E-5 -0.1239915,4.332155,-4.2081635,1.0935675,5.7630188,0.4900288 C01 [X(C5H11N3O1)] -2.1918074 -0.2522469 0.9639932 @ 0.000011155 -0.000007715 -0.000001693 0.000106867 -0.000063651 -0.000028265 0.000049217 -0.000057110 0.000002915 0.000059235 0.000110857 -0.000020851 0.000025510 0.000009052 0.000000897 -0.000076793 0.000070769 -0.000005550 0.000009841 0.000026127 -0.000010998 0.000002947 0.000003946 -0.000003795 -0.000097891 -0.000078215 0.000046917 0.000005683 0.000001904 -0.000005466 0.000002336 0.000001516 -0.000012811 0.000000162 -0.000025457 0.000016889 -0.000014855 -0.000006053 0.000004609 -0.000000770 -0.000008337 0.000008476 -0.000010121 -0.000014948 0.000010617 0.000005504 0.000009923 0.000008329 0.000006280 0.000045927 -0.000011192 -0.000064829 0.000029236 0.000015868 -0.000020496 -0.000035752 -0.000018284 0.000001020 -0.000012020 0.000003389 118.07300000000001 AuxInfo=1/0/N:5,7,6,8,9,3,4,2,1/E:(6,7)/CRV:4.3,5.3,8.2,9.1/rA:20O1N2NNCCCC3C3HHHHHHHHHHH/rB:;;;;s2s5;s5;s1s7;s2s3s4;s5;s5;s6;s6;s7;s7;s8;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2156 CBGUSER 000000559 EM64L-G09RevD.01 13-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C5H11N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 118.07300000000001 0 1 AuxInfo=1/0/N:5,7,6,8,9,3,4,2,1/E:(6,7)/CRV:4.3,5.3,8.2,9.1/rA:20O1N2NNCCCC3C3HHHHHHHHHHH/rB:;;;;s2s5;s5;s1s7;s2s3s4;s5;s5;s6;s6;s7;s7;s8;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28428.inp" -scrdir="/scratch/" chk=000000559-Freq.chk nprocshared=12 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 000000559 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 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 2 2 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 (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| 0.000113 0.000039 0.024113 0.008291 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.890196e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 432.0382407849 112 260 112 35 35 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 0 118.07300000000001 AuxInfo=1/0/N:5,7,6,8,9,3,4,2,1/E:(6,7)/CRV:4.3,5.3,8.2,9.1/rA:20O1N2NNCCCC3C3HHHHHHHHHHH/rB:;;;;s2s5;s5;s1s7;s2s3s4;s5;s5;s6;s6;s7;s7;s8;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.925798 0.000000 6.956763 2.350196 0.000000 7.172536 2.431826 2.346425 0.000000 2.924729 2.464279 4.766046 4.386877 0.000000 4.436840 1.477407 3.706519 2.898251 1.543700 0.000000 2.462693 2.917621 5.079556 5.170272 1.536975 2.542542 0.000000 1.256647 4.273021 6.307001 6.595811 2.577018 3.919097 1.510957 0.000000 6.211013 1.312319 1.403926 1.405406 3.678829 2.413905 4.219810 5.579845 0.000000 3.007150 3.425031 5.738270 5.019599 1.107032 2.184130 2.185010 2.895128 4.545779 0.000000 2.754698 2.733418 4.777544 4.665314 1.104676 2.173626 2.165404 2.769503 3.863149 1.777945 0.000000 4.930628 2.143478 4.204278 3.094285 2.175588 1.116003 2.808923 4.254432 2.877765 2.497776 3.087670 0.000000 5.030519 2.167060 3.994196 2.726164 2.175103 1.116992 3.498933 4.737851 2.668612 2.490211 2.492841 1.793534 0.000000 3.139201 2.450569 4.303432 4.832053 2.159362 2.686508 1.113084 2.141961 3.683659 3.085456 2.545299 3.052242 3.719440 0.000000 3.198783 3.354291 5.496804 5.365173 2.205575 2.851369 1.112400 2.132764 4.562148 2.541878 3.104706 2.662354 3.856649 1.762605 0.000000 2.063502 4.957089 6.840113 7.309889 3.571244 4.764696 2.224899 1.123582 6.231456 3.902997 3.838938 4.961233 5.682655 2.568300 2.478395 0.000000 6.547557 2.493524 1.018590 3.255740 4.728289 3.956287 4.823176 5.893764 2.051763 5.784445 4.636459 4.546053 4.404221 3.915590 5.340646 6.343808 0.000000 7.914804 3.205519 1.018924 2.579914 5.663865 4.491170 5.932632 7.203932 2.101582 6.600280 5.753090 4.823434 4.740066 5.139228 6.234318 7.676227 1.743875 0.000000 8.038163 3.296844 2.546179 1.017710 5.293001 3.844421 6.120901 7.512954 2.110049 5.921372 5.452274 4.095831 3.527922 5.732552 6.365361 8.238863 3.538883 2.518451 0.000000 7.044907 2.697743 3.279799 1.015806 4.144294 2.618504 5.054875 6.499654 2.098133 4.576914 4.565625 2.595520 2.283300 4.927710 5.136490 7.258482 4.113737 3.558826 1.743245 0.000000 C5H11N3O 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 0 118.07300000000001 AuxInfo=1/0/N:5,7,6,8,9,3,4,2,1/E:(6,7)/CRV:4.3,5.3,8.2,9.1/rA:20O1N2NNCCCC3C3HHHHHHHHHHH/rB:;;;;s2s5;s5;s1s7;s2s3s4;s5;s5;s6;s6;s7;s7;s8;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;; 4.2453784 0.5852981 0.5426721 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= 2926 NPrTT= 14757 LenC2= 2754 LenP2D= 9745. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 4.45D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 110 110 110 110 110 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -435.790522043746 -435.868137512200 -0.077615468454 -435.953874838380 -0.085737326180 -435.415342663097 0.538532175282 -435.978103904077 -0.562761240980 -436.032830779362 -0.054726875285 -436.034547222009 -0.001716442647 -436.034568132836 -0.000020910827 -436.034573327893 -0.000005195057 -436.034561050533 0.000012277360 -436.034560930264 0.000000120268 -436.034561127586 -0.000000197322 -436.034561140736 -0.000000013150 -436.034561145895 -0.000000005159 -436.034561146238 -0.000000000343 -436.034561146283 -0.000000000045 -436.034561146275 0.000000000009 -436.034561146 17 4.339566942255e+02 -1.882497747962e+03 5.804682518050e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=21041546. IVT= 58426 IEndB= 58426 NGot= 2818572288 MDV= 2798488907 LenX= 2798488907 LenY= 2798475922 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= 6328 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= 2818571972 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=21035452. 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= 6328 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= 4.28D-15 1.59D-09 XBig12= 1.50D+02 7.61D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 4.28D-15 1.59D-09 XBig12= 5.84D+01 2.14D+00. 60 vectors produced by pass 2 Test12= 4.28D-15 1.59D-09 XBig12= 1.68D-01 4.88D-02. 60 vectors produced by pass 3 Test12= 4.28D-15 1.59D-09 XBig12= 8.34D-05 1.27D-03. 29 vectors produced by pass 4 Test12= 4.28D-15 1.59D-09 XBig12= 5.65D-09 6.76D-06. 3 vectors produced by pass 5 Test12= 4.28D-15 1.59D-09 XBig12= 2.62D-13 6.17D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 272 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 81.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 112.159 -2.722 72.842 -0.936 1.123 58.796 173.112 -8.190 116.382 -9.393 2.691 104.914 (Enter /mnt/data/applications/G09/g09/l716.exe) PT347S 2017-04-13T04:52:26.000+02:00 -18.75203 -14.01336 -14.00264 -13.95560 -9.99485 -9.97483 -9.91576 -9.89159 -9.88323 -0.94203 -0.88912 -0.79468 -0.78620 -0.70515 -0.63627 -0.56338 -0.53161 -0.49142 -0.49080 -0.47272 -0.42855 -0.41930 -0.41459 -0.39085 -0.37668 -0.35237 -0.33157 -0.31578 -0.30977 -0.29354 -0.28299 -0.22290 -0.19282 -0.19075 -0.17997 -0.05929 0.01423 0.04450 0.07687 0.10109 0.10457 0.12054 0.12778 0.13208 0.15078 0.15388 0.16873 0.17282 0.18613 0.19649 0.22049 0.22716 0.23644 0.24282 0.26253 0.28816 0.29812 0.30225 0.31663 0.34098 0.36993 0.37379 0.38202 0.39027 0.40486 0.41269 0.44003 0.44746 0.45706 0.46985 0.50001 0.52363 0.53541 0.54310 0.57194 0.61710 0.66448 0.67902 0.71642 0.72985 0.74737 0.76489 0.78778 0.85658 0.87457 0.89278 0.91637 0.93898 0.95832 0.97833 1.01247 1.01988 1.07720 1.09847 1.10900 1.13513 1.20145 1.24223 1.30911 1.38021 1.41477 1.48393 1.62623 22.38853 22.43165 22.55104 22.62758 22.67791 31.42021 31.48825 31.56520 41.50754 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 N N N C C C C C H H H H H H H H H H H -0.207495 -0.119567 -0.633448 -0.657048 -0.379519 -0.444544 -0.428393 -0.069017 0.212842 0.200972 0.228546 0.193222 0.196986 0.276344 0.211295 0.162005 0.318447 0.293591 0.310599 0.334183 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O N N N C C C C C -0.207495 -0.119567 -0.021410 -0.012267 0.049998 -0.054336 0.059246 0.092988 0.212842 0.00000 -2.21346548e+00 -2.38378177e-01 9.16928274e-01 1.12159114e+02 -2.72166462e+00 7.28423469e+01 -9.36416034e-01 1.12251390e+00 5.87958555e+01 -5.7872 -3.3312 0.0008 0.0009 0.0009 8.3694 30.2629 45.6033 93.2192 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 30.0793 45.5676 93.2089 144.1901 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