Gaussian 09 GINC-KIMIK2022 CBGUSER 000192505 EM64L-G09RevD.01 18-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 178.07859999999994 0 1 AuxInfo=1/0/N:9,11,8,7,10,13,12,6,1,3,5,2,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1,11.1,13.1/rA:20O1OOO1O1NC3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s6;s7;s7;s1s8;s9;s2s4s10;s3s5s11;s8;s9;s11;s6;s6;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3879.inp" -scrdir="/scratch/" chk=000192505.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000192505 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 2 0 0 0 0 0 0 0 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 4 5 6 6 6 7 7 8 8 9 9 10 11 11 10 12 19 13 20 12 13 7 17 18 8 9 10 14 11 15 12 13 16 1.21 1.3692 0.9961 1.3771 0.9967 1.2032 1.2072 1.3784 1.0071 1.0058 1.371 1.4863 1.4415 1.0896 1.3354 1.1072 1.5499 1.4798 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 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 12 13 7 7 17 6 6 8 7 7 10 7 7 11 1 1 8 9 9 13 2 2 4 3 3 5 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 19 20 17 18 18 8 9 9 10 14 14 11 15 15 8 12 12 13 16 16 4 10 10 5 11 11 112.9006 112.4804 121.1552 121.6919 116.8216 121.6573 116.2159 122.1267 122.5983 120.5692 116.8317 123.1978 114.474 122.2662 127.9398 118.8305 113.2195 120.8073 124.2349 114.9354 121.3786 109.48 129.1376 120.2684 109.142 130.5743 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 20 20 17 17 18 18 6 6 9 9 6 6 8 8 7 7 14 14 7 7 15 15 1 1 8 8 9 9 16 16 2 2 3 3 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 13 13 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 4 10 5 11 8 9 8 9 10 14 10 14 11 15 11 15 1 12 1 12 13 16 13 16 2 4 2 4 3 5 3 5 3.2172 -177.4247 2.513 -178.7677 3.4076 -176.4849 176.5876 -3.305 -178.6356 1.0307 1.2505 -179.0832 -54.1073 128.7005 126.0007 -51.1914 2.8311 -175.9804 -176.8469 4.3416 -179.6972 -1.5093 -2.7196 175.4683 93.1658 -87.5408 -87.9041 91.3893 165.9261 -15.5301 -12.4218 166.122 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 87 120 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= 4278 NPrTT= 22449 LenC2= 3828 LenP2D= 13163. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.76D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00191 0.00609 0.00993 0.01458 0.01822 0.01873 0.01953 0.01994 0.02004 0.02048 0.02068 0.02187 0.02462 0.02924 0.04070 0.04941 0.05916 0.14198 0.15896 0.15967 0.15995 0.16007 0.16072 0.16085 0.21782 0.21995 0.22349 0.23180 0.24630 0.24911 0.25054 0.25160 0.25468 0.26431 0.28999 0.32745 0.33429 0.34213 0.34447 0.34894 0.36187 0.41197 0.46494 0.46731 0.48162 0.48368 0.48969 0.49326 0.50479 0.55146 0.56954 0.76059 0.99765 1.01984 RFO step: Lambda=-1.76056666D-07. 1 2 0.00054285 0.00000027 0.00000104 0.00000101 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 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 2.40507 2.61678 1.88310 2.66197 1.88076 2.37274 2.36744 2.61243 1.92433 1.92237 2.64596 2.78888 2.74395 2.07241 2.58394 2.07095 2.93005 2.79675 2.07149 1.90628 1.90277 2.10146 2.11526 2.06054 2.09111 2.05235 2.13969 2.19719 2.07528 2.01069 2.16637 2.02771 2.08869 2.23146 2.09099 1.96073 2.11217 2.15673 2.01330 2.14520 1.95859 2.17938 2.13480 1.92104 2.22733 0.00055 -3.13505 0.00957 -3.13698 -0.04869 3.10213 2.97391 -0.15846 3.11497 -0.03530 -0.03633 3.09659 -0.33035 2.84216 2.82074 -0.28993 -0.04883 3.09036 3.10116 -0.04284 3.10694 -0.08454 -0.06658 3.02513 0.06644 -3.06901 -3.07296 0.07477 3.09484 -0.05204 -0.00076 3.13554 0.00011 -0.00002 -0.00001 -0.00012 0.00000 -0.00014 -0.00013 0.00000 -0.00002 -0.00001 -0.00001 -0.00003 -0.00004 -0.00002 -0.00006 0.00004 0.00000 0.00003 0.00001 0.00000 0.00005 -0.00001 0.00002 -0.00001 0.00002 0.00004 -0.00007 -0.00002 0.00001 0.00001 0.00000 -0.00006 0.00006 -0.00007 0.00004 0.00003 0.00003 -0.00001 -0.00002 -0.00007 0.00004 0.00004 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00002 0.00002 0.00003 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00004 -0.00005 -0.00001 0.00000 0.00000 -0.00002 -0.00003 0.00001 -0.00001 -0.00001 0.00000 -0.00003 0.00003 -0.00001 0.00000 0.00001 0.00003 -0.00001 0.00000 0.00004 0.00002 -0.00002 0.00002 -0.00003 -0.00001 0.00006 -0.00005 -0.00003 0.00000 0.00003 0.00003 -0.00003 0.00000 -0.00003 -0.00005 0.00006 0.00000 0.00002 -0.00003 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00007 -0.00003 0.00010 -0.00011 -0.00001 -0.00002 -0.00027 -0.00028 -0.00009 -0.00013 -0.00009 -0.00013 0.00028 0.00030 0.00028 0.00030 -0.00013 -0.00050 -0.00009 -0.00046 0.00000 0.00000 -0.00002 -0.00002 -0.00038 -0.00049 -0.00005 -0.00016 0.00014 -0.00008 0.00013 -0.00009 0.00010 0.00002 -0.00002 -0.00025 -0.00001 -0.00015 -0.00013 -0.00003 -0.00002 -0.00002 -0.00001 -0.00002 -0.00010 -0.00004 -0.00013 0.00010 -0.00003 0.00012 0.00002 -0.00002 0.00032 0.00002 0.00014 -0.00004 0.00009 0.00002 -0.00011 0.00007 -0.00002 -0.00005 -0.00005 -0.00033 0.00039 -0.00017 0.00014 0.00003 0.00017 -0.00008 -0.00008 -0.00027 0.00011 0.00016 0.00005 -0.00005 -0.00001 0.00058 0.00074 0.00012 -0.00012 0.00004 -0.00053 0.00122 0.00065 0.00040 0.00079 0.00101 0.00140 -0.00045 -0.00074 -0.00104 -0.00133 0.00022 0.00027 -0.00016 -0.00011 -0.00009 0.00026 0.00020 0.00054 0.00046 0.00062 0.00041 0.00057 0.00030 0.00004 -0.00002 -0.00028 0.00006 -0.00003 -0.00003 -0.00025 -0.00002 -0.00018 -0.00016 -0.00002 -0.00003 -0.00003 0.00000 -0.00006 -0.00006 -0.00006 -0.00012 0.00011 0.00000 0.00011 0.00002 0.00002 0.00033 0.00000 0.00017 -0.00007 0.00008 0.00008 -0.00015 0.00004 -0.00001 -0.00003 -0.00002 -0.00037 0.00039 -0.00020 0.00010 0.00010 0.00017 -0.00005 -0.00011 -0.00026 0.00009 0.00017 0.00005 -0.00007 0.00001 0.00065 0.00071 0.00021 -0.00023 0.00002 -0.00055 0.00095 0.00037 0.00031 0.00066 0.00092 0.00127 -0.00017 -0.00044 -0.00077 -0.00103 0.00009 -0.00023 -0.00026 -0.00057 -0.00009 0.00027 0.00017 0.00053 0.00007 0.00013 0.00035 0.00041 0.00044 -0.00004 0.00011 -0.00037 2.40513 2.61676 1.88308 2.66172 1.88074 2.37256 2.36728 2.61242 1.92430 1.92235 2.64596 2.78882 2.74389 2.07235 2.58381 2.07106 2.93005 2.79686 2.07150 1.90630 1.90310 2.10146 2.11542 2.06047 2.09119 2.05243 2.13954 2.19723 2.07527 2.01066 2.16635 2.02735 2.08908 2.23127 2.09109 1.96082 2.11234 2.15668 2.01319 2.14494 1.95868 2.17955 2.13485 1.92097 2.22734 0.00120 -3.13434 0.00978 -3.13721 -0.04866 3.10158 2.97486 -0.15809 3.11528 -0.03464 -0.03541 3.09786 -0.33052 2.84172 2.81998 -0.29096 -0.04874 3.09014 3.10090 -0.04340 3.10685 -0.08427 -0.06641 3.02565 0.06652 -3.06888 -3.07261 0.07518 3.09528 -0.05208 -0.00065 3.13518 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000137 0.000038 0.001797 0.000543 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.082443e-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 4 5 6 6 6 7 7 8 8 9 9 10 11 11 10 12 19 13 20 12 13 7 17 18 8 9 10 14 11 15 12 13 16 1.2727 1.3847 0.9965 1.4087 0.9953 1.2556 1.2528 1.3824 1.0183 1.0173 1.4002 1.4758 1.452 1.0967 1.3674 1.0959 1.5505 1.48 1.0962 -DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 13 7 7 17 6 6 8 7 7 10 7 7 11 1 1 8 9 9 13 2 2 4 3 3 5 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 19 20 17 18 18 8 9 9 10 14 14 11 15 15 8 12 12 13 16 16 4 10 10 5 11 11 109.2216 109.0206 120.405 121.1954 118.0603 119.8119 117.5907 122.5952 125.8896 118.9049 115.2038 124.1237 116.1795 119.6734 127.8535 119.805 112.3414 121.0184 123.5718 115.3535 122.9107 112.219 124.8693 122.3152 110.0676 127.6165 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 19 19 20 20 17 17 18 18 6 6 9 9 6 6 8 8 7 7 14 14 7 7 15 15 1 1 8 8 9 9 16 2 2 3 3 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 12 12 13 13 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 4 10 5 11 8 9 8 9 10 14 10 14 11 15 11 15 1 12 1 12 13 16 13 16 2 4 2 4 3 5 3 0.0312 -179.625 0.5482 -179.7355 -2.7895 177.739 170.3923 -9.0792 178.4746 -2.0225 -2.0814 177.4215 -18.9275 162.8438 161.6168 -16.612 -2.7975 177.0647 177.6835 -2.4543 178.0145 -4.8435 -3.815 173.327 3.807 -175.8413 -176.0676 4.2841 177.3213 -2.9814 -0.0438 -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 0 178.07859999999994 AuxInfo=1/0/N:9,11,8,7,10,13,12,6,1,3,5,2,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1,11.1,13.1/rA:20O1OOO1O1NC3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s6;s7;s7;s1s8;s9;s2s4s10;s3s5s11;s8;s9;s11;s6;s6;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.106235 0.000000 5.387641 8.321462 0.000000 3.205925 2.244505 7.864416 0.000000 4.520042 7.448491 2.242640 7.545678 0.000000 4.305759 5.413338 5.228635 5.609014 5.145254 0.000000 2.931372 4.420364 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10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13245 0.85921 0.97533 0.84615 1.20758 1.18293 1.01530 0.34004 0.29178 0.33004 1.13233 0.85943 0.95375 0.86785 1.00321 1.24984 1.20974 0.20629 0.50221 0.41572 1.13231 0.85943 0.95040 0.87986 1.04833 1.19999 1.21600 0.26804 0.44142 0.43510 1.13248 0.85920 0.97778 0.82971 1.28132 1.02325 1.10055 0.41135 0.34145 0.22309 1.13246 0.85922 0.97584 0.82665 1.24867 1.07848 1.08319 0.43288 0.32233 0.24175 1.15906 0.83133 0.82150 0.74487 1.02525 0.96645 1.16419 0.26982 0.18189 0.47857 1.17448 0.81399 0.77817 0.29566 0.94303 0.83306 0.76728 -0.08712 -0.06540 0.12190 1.17421 0.81411 0.74067 0.52624 0.89711 0.90401 0.88099 0.09395 0.13228 0.27983 1.17442 0.81394 0.76281 0.53645 0.90569 0.82957 0.86459 0.01675 0.14108 0.15859 1.17447 0.81386 0.79114 0.31351 0.86774 0.91290 0.75196 0.05483 0.05124 0.12844 1.17436 0.81407 0.75807 0.51367 0.90658 0.83813 0.88549 0.03393 0.22134 0.17668 1.17461 0.81372 0.81149 0.28501 0.89265 0.73632 0.83324 0.13827 0.18089 0.08877 1.17456 0.81399 0.81016 0.18975 0.83270 0.81868 0.83032 0.12713 0.14307 0.09324 0.51425 0.24778 0.49619 0.20543 0.50836 0.21277 0.49765 0.17984 0.49604 0.17065 0.47058 0.15281 0.47013 0.14754 -0.6273 6.2922 0.2846 6.3298 -57.1620 -63.2552 -86.4361 1.8556 -5.4654 0.9703 11.7891 5.6959 -17.4850 1.8556 -5.4654 0.9703 32.6731 61.5234 -24.4374 -4.6730 -21.8485 -6.0117 3.7679 15.7813 0.5255 19.4691 -2190.4346 -519.3922 -409.9288 150.8979 -278.8220 65.9521 11.9450 -348.9978 10.2419 -564.3536 -727.3187 -197.5785 5.3689 -101.4778 26.7923 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.07859999999994 AuxInfo=1/0/N:9,11,8,7,10,13,12,6,1,3,5,2,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1,11.1,13.1/rA:20O1OOO1O1NC3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s6;s7;s7;s1s8;s9;s2s4s10;s3s5s11;s8;s9;s11;s6;s6;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.713721 0.000000 6.099415 8.787290 0.000000 3.600793 2.320217 8.868800 0.000000 4.534092 7.218093 2.332509 7.790434 0.000000 4.428236 6.118273 5.075166 4.976750 5.200546 0.000000 3.057036 4.959257 4.876789 4.231667 4.429995 1.382441 0.000000 2.448725 3.711972 6.117460 2.838966 5.330739 2.407551 1.400182 0.000000 2.929982 5.403421 3.652313 5.259745 2.955255 2.445205 1.475811 2.522869 0.000000 1.272709 2.438323 6.579298 2.491315 5.327561 3.778834 2.540206 1.452037 3.047475 0.000000 4.158919 6.720189 2.367558 6.558052 2.454223 2.910544 2.512325 3.766973 1.367361 4.378021 0.000000 2.446547 1.384743 8.126739 1.255600 6.833490 4.880406 3.845162 2.494820 4.572457 1.550514 5.904888 0.000000 4.759460 7.457025 1.408656 7.668554 1.252794 4.375936 3.866237 4.990857 2.479040 5.305944 1.479975 6.855643 0.000000 3.358164 3.917460 7.015602 2.365554 6.385041 2.628752 2.155834 1.096671 3.504256 2.160398 4.654357 2.547562 5.967855 0.000000 2.210149 4.832353 4.054635 5.138316 2.670703 3.395437 2.192283 2.738404 1.095899 2.717610 2.134090 4.243530 2.692172 3.818252 0.000000 5.005895 7.439739 2.455337 6.990828 3.361262 2.701116 2.819769 4.173130 2.174626 5.032608 1.096184 6.495259 2.186622 4.887395 3.130326 0.000000 4.937443 6.223069 6.052748 4.728018 6.205724 1.018310 2.091184 2.616157 3.382482 4.067271 3.919138 4.892024 5.389901 2.393946 4.253086 3.636270 0.000000 5.108510 7.013906 4.496395 5.975585 4.980739 1.017276 2.098292 3.332603 2.634991 4.624281 2.624883 5.823015 4.015710 3.635739 3.679494 2.153949 1.745389 0.000000 3.704684 0.996496 9.758639 2.397691 8.212615 6.833083 5.763278 4.441422 6.327363 3.306491 7.654371 1.954252 8.436108 4.442765 5.801612 8.331746 6.821036 7.768123 0.000000 6.635604 9.348206 0.995253 9.616665 2.405639 6.025931 5.737678 6.922175 4.421356 7.250293 3.233430 8.797537 1.971971 7.866794 4.642148 3.442180 7.015477 5.462124 10.334962 0.000000 1.6414815 0.3204993 0.2701730 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= 140 140 140 140 140 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 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= 4278 NPrTT= 22449 LenC2= 3784 LenP2D= 12988. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.72D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 139 139 139 139 140 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -700.606893450732 -700.688502079400 -0.081608628668 -700.726794655771 -0.038292576371 -699.659190542324 1.067604113447 -700.817539703543 -1.158349161219 -700.750421663564 0.067118039979 -700.940703414014 -0.190281750450 -700.950394727710 -0.009691313696 -700.952144902245 -0.001750174535 -700.952300755481 -0.000155853236 -700.952311234006 -0.000010478525 -700.952313082837 -0.000001848831 -700.952327150108 -0.000014067271 -700.952327058729 0.000000091379 -700.952327240658 -0.000000181929 -700.952327250641 -0.000000009982 -700.952327263690 -0.000000013049 -700.952327264610 -0.000000000920 -700.952327264647 -0.000000000036 -700.952327264646 0.000000000000 -700.952327264659 -0.000000000013 -700.952327265 21 6.987553943426e+02 -3.118941234404e+03 9.821270914579e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 939524096 MDV= 884939551 LenX= 884939551 LenY= 884918374 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.46789089e-01 2.47555214e+00 1.11977393e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.049828155 -0.067849138 -0.033964699 0.013663920 0.005666435 -0.027208104 -0.021258367 0.001996413 0.025289427 0.006885640 -0.022414517 0.069778623 0.011634702 -0.032029430 -0.065159022 0.000001328 -0.004664490 0.000660723 -0.014643020 0.010136299 -0.004356836 0.012998587 -0.002126838 0.003003728 0.031763566 -0.001130104 -0.014870562 0.049669181 0.054860527 0.036310429 -0.024154939 0.000443533 0.005049143 -0.013119942 0.018545660 -0.046999036 -0.002281092 0.026087316 0.042830843 0.001986594 0.004258250 0.001602920 -0.006907050 0.001838738 0.005660847 0.002950579 -0.000688765 0.001236799 0.008069094 0.005485858 0.005110941 -0.010704140 0.000808908 -0.004439683 -0.001316109 -0.000918362 0.002731430 0.004589622 0.001693708 -0.002267911 0.069778623 0.024479892 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -700.976956649166 -700.977872535979 -0.000915886813 -700.977781243189 0.000091292790 -700.977885448819 -0.000104205630 -700.977885403765 0.000000045054 -700.977887819375 -0.000002415610 -700.977948043804 -0.000060224429 -700.977948127378 -0.000000083574 -700.977948074329 0.000000053049 -700.977948147009 -0.000000072680 -700.977948149139 -0.000000002130 -700.977948149329 -0.000000000190 -700.977948149432 -0.000000000103 -700.977948149431 0.000000000001 -700.977948149 14 6.979112489600e+02 -3.090857118691e+03 9.686063524344e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 939524096 MDV= 884939551 LenX= 884939551 LenY= 884918374 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 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 O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.820298 -18.819702 -18.779786 -18.774238 -18.757093 -14.055728 -10.048511 -10.045348 -10.000559 -9.999005 -9.948766 -9.947656 -9.921316 -1.029929 -1.022927 -0.949256 -0.946474 -0.943863 -0.888686 -0.757509 -0.721586 -0.661388 -0.626464 -0.584525 -0.546726 -0.531051 -0.501097 -0.471185 -0.451991 -0.431490 -0.423338 -0.419543 -0.413425 -0.406371 -0.392899 -0.375404 -0.367580 -0.358461 -0.345262 -0.336712 -0.330159 -0.286801 -0.285269 -0.270427 -0.262375 -0.243627 -0.217104 -0.202594 -0.140802 -0.095888 -0.033891 0.012574 0.025718 0.032293 0.033415 0.054234 0.070464 0.111510 0.125448 0.131739 0.152314 0.152825 0.165455 0.186454 0.188618 0.217199 0.225424 0.232617 0.245745 0.260227 0.265515 0.286412 0.289020 0.310112 0.314259 0.327854 0.343190 0.353155 0.364917 0.374957 0.386096 0.391230 0.401868 0.411587 0.423382 0.433919 0.438604 0.449225 0.482901 0.491185 0.512981 0.537778 0.545374 0.572812 0.591670 0.601960 0.626221 0.635660 0.648937 0.654950 0.707743 0.731607 0.736328 0.747930 0.758609 0.771470 0.771578 0.789556 0.811441 0.826143 0.829068 0.870773 0.890635 0.905719 0.934681 0.962410 0.978805 0.987722 1.022373 1.039720 1.100441 1.126583 1.277731 1.298135 1.354464 1.390602 1.550498 1.572737 1.660153 1.693297 1.721731 22.237962 22.408090 22.445460 22.525067 22.555781 22.691156 22.710201 31.442953 41.443020 41.450512 41.517103 41.523469 41.542919 29.115694 29.116297 29.117161 29.117208 29.117146 22.046207 15.957683 15.956568 15.957544 15.956122 15.953901 15.954099 15.953300 2.509318 2.509940 2.722199 2.769294 2.850895 1.884834 1.691800 1.697280 1.747803 1.778536 1.803975 1.570773 1.516034 1.638209 1.491737 1.576059 1.719613 2.513196 2.238109 1.549590 1.538256 1.874900 1.493473 1.587695 1.810815 2.184514 2.296324 1.797101 2.218101 2.415125 1.642689 2.375633 2.448200 1.690135 2.484541 1.851998 2.066622 2.150884 2.019317 1.499443 1.535998 1.583231 2.003647 1.265309 1.841393 1.844321 1.950664 2.166186 2.068449 1.874556 1.502884 2.145839 1.568965 1.561964 1.738941 1.326769 1.707719 1.366445 1.786978 1.231699 1.924747 1.470514 1.654983 1.780623 1.514355 2.102007 1.906301 2.447429 1.997406 1.550741 2.179249 1.986605 1.643516 2.334287 2.704327 2.686941 2.190287 2.044098 2.836983 3.229823 2.429428 2.679139 2.513997 2.529015 2.632426 2.495720 2.133937 2.384109 2.622017 2.721880 2.932975 2.614189 2.636739 2.783333 2.670378 2.662689 2.637663 2.752023 3.019967 3.041065 3.070718 2.903308 2.695860 2.960635 2.779873 2.715171 2.779552 2.902865 2.666582 2.851158 2.909662 2.888844 3.380179 4.854204 4.853534 5.115113 5.167625 5.159877 57.415124 57.408602 57.403255 57.390976 57.386350 57.402188 57.387350 80.071749 105.854861 105.853990 105.843242 105.842368 105.843515 6.979112489600D+02 PT1420.100S 2017-10-18T23:43:28.000+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 O O O O N C C C C C C C H H H H H H H -0.180817 -0.400359 -0.430888 -0.180178 -0.201468 -0.642929 0.424939 -0.443404 -0.203897 0.139911 -0.322332 0.045025 0.166402 0.237977 0.298387 0.278874 0.322506 0.333307 0.376610 0.382336 0.00000 -14.05573 -10.04851 -10.04535 -10.00056 -9.99901 -9.94877 -9.94766 -9.92132 -1.02993 -1.02293 -0.94926 -0.94647 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13256 0.85912 0.97915 0.87044 1.26960 1.10790 0.97822 0.39327 0.27746 0.34215 1.13239 0.85932 0.95976 0.88700 1.05366 1.14081 1.24518 0.25220 0.35483 0.48818 1.13238 0.85936 0.95466 0.89403 0.99960 1.20165 1.23821 0.22861 0.43823 0.48614 1.13255 0.85915 0.97776 0.85421 1.23018 1.12417 1.01587 0.36966 0.31722 0.35664 1.13256 0.85914 0.98000 0.85225 1.28990 1.04952 1.02924 0.45165 0.26319 0.31576 1.15907 0.83134 0.81831 0.76324 1.01367 0.98258 1.15005 0.26602 0.21610 0.46163 1.17450 0.81399 0.77696 0.31676 0.94816 0.82567 0.76036 -0.13081 -0.07303 0.13435 1.17425 0.81411 0.74029 0.56703 0.90019 0.91351 0.83699 0.03630 0.15611 0.27877 1.17443 0.81393 0.76452 0.55795 0.92196 0.89944 0.77312 -0.03044 0.14532 0.17915 1.17457 0.81389 0.78636 0.37411 0.87272 0.88155 0.73720 0.05957 0.05565 0.16719 1.17439 0.81407 0.75630 0.53387 0.92729 0.86580 0.81891 0.01684 0.17713 0.21873 1.17470 0.81384 0.81056 0.28296 0.91328 0.78256 0.72394 0.14037 0.07941 0.16086 1.17465 0.81398 0.80729 0.23602 0.81610 0.84195 0.78213 0.10517 0.11875 0.14509 0.50664 0.23373 0.49646 0.18217 0.51122 0.24595 0.49101 0.17892 0.49172 0.17565 0.47291 0.14519 0.47253 0.14361 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 O O O N C C C C C C C H H H H H H H -0.209868 -0.373335 -0.432864 -0.237396 -0.223214 -0.662005 0.453105 -0.417560 -0.199375 0.077184 -0.303340 0.117515 0.158867 0.259629 0.321364 0.242821 0.330078 0.332628 0.381901 0.383863 0.00000 -6.80617806e-01 2.06848697e+00 5.34479892e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7300 5.2576 1.3585 5.6992 -59.8884 -69.6665 -77.6872 -7.1778 -1.0853 -1.2704 9.1923 -0.5858 -8.6066 -7.1778 -1.0853 -1.2704 -14.5919 55.1614 -1.6131 -3.6856 -62.4357 -22.2735 6.2537 2.3208 20.4512 -4.3879 -2703.0637 -594.4977 -238.5510 -45.6956 -168.7867 38.3508 -62.4621 -265.1212 -104.3636 -673.3992 -654.4963 -158.9303 -70.0241 -92.5671 3.9131 0 -700.9779481 7.664E-9 5.335E-5 6.834265,-0.4355047,-6.3987602,-5.3364857,-0.8069297,-0.9445427 C01 [X(C7H7N1O5)] -0.6806178 2.068487 0.5344799 @ -0.000090949 -0.000067491 -0.000047302 0.000042510 0.000038569 -0.000000324 0.000122189 -0.000044754 -0.000060591 -0.000033596 -0.000131590 -0.000054158 -0.000026366 0.000113730 0.000054230 0.000005301 0.000002116 -0.000032239 -0.000008962 0.000025903 -0.000033402 -0.000011119 -0.000044110 -0.000028128 -0.000094524 0.000013363 0.000060111 0.000100482 0.000100973 0.000076413 0.000090331 0.000001129 -0.000001912 0.000008543 0.000103273 0.000014544 -0.000107284 -0.000099021 -0.000001143 -0.000019624 -0.000025660 0.000028080 0.000063669 -0.000005299 -0.000019781 -0.000005190 0.000009321 -0.000005859 -0.000014688 -0.000011761 0.000005848 0.000011251 0.000007704 0.000025752 -0.000014760 -0.000004407 0.000009937 -0.000017213 0.000018011 0.000009923 178.07859999999994 AuxInfo=1/0/N:9,11,8,7,10,13,12,6,1,3,5,2,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1,11.1,13.1/rA:20O1OOO1O1NC3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s6;s7;s7;s1s8;s9;s2s4s10;s3s5s11;s8;s9;s11;s6;s6;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000192505 EM64L-G09RevD.01 18-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C7H7NO5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 178.07859999999994 0 1 AuxInfo=1/0/N:9,11,8,7,10,13,12,6,1,3,5,2,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1,11.1,13.1/rA:20O1OOO1O1NC3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s6;s7;s7;s1s8;s9;s2s4s10;s3s5s11;s8;s9;s11;s6;s6;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4598.inp" -scrdir="/scratch/" chk=000192505-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 000192505 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 2 0 0 0 0 0 0 0 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| 0.000117 0.000051 0.008713 0.002242 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.724371e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 723.3616054803 144 340 144 48 48 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 0 178.07859999999994 AuxInfo=1/0/N:9,11,8,7,10,13,12,6,1,3,5,2,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1,11.1,13.1/rA:20O1OOO1O1NC3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s6;s7;s7;s1s8;s9;s2s4s10;s3s5s11;s8;s9;s11;s6;s6;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.713721 0.000000 6.099415 8.787290 0.000000 3.600793 2.320216 8.868800 0.000000 4.534092 7.218093 2.332508 7.790433 0.000000 4.428236 6.118273 5.075166 4.976751 5.200546 0.000000 3.057036 4.959257 4.876789 4.231667 4.429995 1.382441 0.000000 2.448725 3.711972 6.117460 2.838966 5.330739 2.407551 1.400181 0.000000 2.929981 5.403421 3.652313 5.259745 2.955255 2.445205 1.475811 2.522869 0.000000 1.272709 2.438323 6.579297 2.491315 5.327561 3.778834 2.540206 1.452037 3.047475 0.000000 4.158919 6.720189 2.367558 6.558052 2.454223 2.910545 2.512325 3.766973 1.367361 4.378022 0.000000 2.446547 1.384743 8.126739 1.255600 6.833490 4.880406 3.845162 2.494820 4.572457 1.550514 5.904889 0.000000 4.759460 7.457025 1.408656 7.668553 1.252794 4.375935 3.866237 4.990857 2.479040 5.305943 1.479975 6.855643 0.000000 3.358163 3.917460 7.015601 2.365555 6.385041 2.628752 2.155834 1.096671 3.504255 2.160398 4.654357 2.547562 5.967855 0.000000 2.210148 4.832353 4.054635 5.138316 2.670703 3.395437 2.192282 2.738403 1.095899 2.717610 2.134090 4.243529 2.692172 3.818251 0.000000 5.005894 7.439739 2.455336 6.990829 3.361261 2.701116 2.819769 4.173130 2.174627 5.032607 1.096184 6.495259 2.186621 4.887395 3.130326 0.000000 4.937444 6.223069 6.052747 4.728019 6.205724 1.018310 2.091184 2.616157 3.382482 4.067272 3.919138 4.892024 5.389901 2.393946 4.253085 3.636270 0.000000 5.108509 7.013906 4.496394 5.975585 4.980739 1.017275 2.098292 3.332602 2.634991 4.624281 2.624883 5.823014 4.015709 3.635738 3.679493 2.153949 1.745388 0.000000 3.704684 0.996497 9.758640 2.397691 8.212615 6.833083 5.763278 4.441423 6.327363 3.306492 7.654372 1.954252 8.436108 4.442765 5.801612 8.331747 6.821037 7.768123 0.000000 6.635604 9.348206 0.995253 9.616665 2.405639 6.025930 5.737678 6.922175 4.421356 7.250293 3.233430 8.797537 1.971971 7.866793 4.642148 3.442179 7.015476 5.462124 10.334963 0.000000 C7H7NO5 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 0 178.07859999999994 AuxInfo=1/0/N:9,11,8,7,10,13,12,6,1,3,5,2,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1,11.1,13.1/rA:20O1OOO1O1NC3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s6;s7;s7;s1s8;s9;s2s4s10;s3s5s11;s8;s9;s11;s6;s6;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;; 1.6414818 0.3204993 0.2701730 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= 4278 NPrTT= 22449 LenC2= 3784 LenP2D= 12988. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.72D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 140 140 140 140 140 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -700.628720911843 -700.640667688658 -0.011946776815 -700.409274902268 0.231392786389 -699.902386044695 0.506888857574 -699.902386014746 0.000000029949 -700.042721045122 -0.140335030376 -698.382574252195 1.660146792927 -699.628799712140 -1.246225459945 -700.728892372715 -1.100092660575 -700.571323919458 0.157568453257 -700.909631147744 -0.338307228286 -700.959411138250 -0.049779990507 -700.975829449529 -0.016418311279 -700.977605934885 -0.001776485356 -700.977907426685 -0.000301491801 -700.977935726503 -0.000028299818 -700.977940776033 -0.000005049530 -700.977942018694 -0.000001242661 -700.977942547519 -0.000000528825 -700.977942572646 -0.000000025127 -700.977942575142 -0.000000002496 -700.977942575592 -0.000000000450 -700.977942575636 -0.000000000044 -700.977942575649 -0.000000000014 -700.977942576 24 6.979112978204e+02 -3.090857310212e+03 9.686064643357e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109022. IVT= 82762 IEndB= 82762 NGot= 939524096 MDV= 884939315 LenX= 884939315 LenY= 884918138 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= 10440 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= 939523748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56032384. 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= 10440 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= 7.31D-15 1.59D-09 XBig12= 7.90D+02 2.34D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.31D-15 1.59D-09 XBig12= 2.73D+02 3.80D+00. 60 vectors produced by pass 2 Test12= 7.31D-15 1.59D-09 XBig12= 1.12D+00 1.18D-01. 60 vectors produced by pass 3 Test12= 7.31D-15 1.59D-09 XBig12= 1.04D-03 4.61D-03. 50 vectors produced by pass 4 Test12= 7.31D-15 1.59D-09 XBig12= 2.89D-07 5.37D-05. 11 vectors produced by pass 5 Test12= 7.31D-15 1.59D-09 XBig12= 2.12D-11 4.32D-07. 3 vectors produced by pass 6 Test12= 7.31D-15 1.59D-09 XBig12= 1.71D-15 6.71D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 304 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 196.456 9.356 118.724 -2.375 -1.838 44.851 391.784 60.126 313.442 -7.054 -7.125 68.362 (Enter /mnt/data/applications/G09/g09/l716.exe) PT641.600S 2017-10-18T23:46:19.000+02:00 -18.82030 -18.81970 -18.77979 -18.77424 -18.75709 -14.05572 -10.04851 -10.04535 -10.00056 -9.99901 -9.94876 -9.94765 -9.92132 -1.02993 -1.02293 -0.94926 -0.94647 -0.94386 -0.88868 -0.75751 -0.72159 -0.66139 -0.62646 -0.58452 -0.54672 -0.53105 -0.50110 -0.47118 -0.45199 -0.43149 -0.42334 -0.41954 -0.41343 -0.40637 -0.39290 -0.37540 -0.36758 -0.35846 -0.34526 -0.33671 -0.33016 -0.28680 -0.28527 -0.27042 -0.26237 -0.24363 -0.21710 -0.20259 -0.14080 -0.09589 -0.03389 0.01257 0.02572 0.03229 0.03342 0.05424 0.07046 0.11152 0.12544 0.13174 0.15231 0.15283 0.16546 0.18646 0.18863 0.21721 0.22545 0.23262 0.24575 0.26024 0.26557 0.28643 0.28900 0.31010 0.31431 0.32783 0.34319 0.35319 0.36492 0.37498 0.38607 0.39123 0.40183 0.41160 0.42339 0.43391 0.43858 0.44922 0.48290 0.49118 0.51299 0.53778 0.54539 0.57282 0.59167 0.60197 0.62623 0.63566 0.64894 0.65493 0.70775 0.73164 0.73634 0.74794 0.75861 0.77147 0.77161 0.78954 0.81145 0.82610 0.82907 0.87077 0.89064 0.90571 0.93468 0.96240 0.97880 0.98775 1.02237 1.03974 1.10049 1.12660 1.27774 1.29813 1.35447 1.39060 1.55052 1.57273 1.66014 1.69331 1.72170 22.23796 22.40809 22.44546 22.52507 22.55578 22.69115 22.71020 31.44296 41.44302 41.45051 41.51711 41.52347 41.54292 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 O O O N C C C C C C C H H H H H H H -0.209843 -0.373337 -0.432871 -0.237391 -0.223231 -0.661991 0.453127 -0.417499 -0.199455 0.077170 -0.303311 0.117485 0.158858 0.259586 0.321426 0.242829 0.330072 0.332620 0.381899 0.383856 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O O O N C C C C C C C -0.209843 0.008562 -0.049015 -0.237391 -0.223231 0.000701 0.453127 -0.157913 0.121971 0.077170 -0.060482 0.117485 0.158858 0.00000 6.69849093e-01 2.13936922e+00 4.63291868e-02 1.96455691e+02 9.35603465e+00 1.18724480e+02 -2.37545683e+00 -1.83753041e+00 4.48508802e+01 -6.3934 -1.8438 0.0006 0.0008 0.0008 8.0552 29.3427 38.3325 43.4114 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 29.3174 38.3172 43.4078 67.9526 131.5781 150.1332 161.6419 182.0333 236.8878 269.3430 333.8064 365.5621 436.0808 444.6616 463.8017 509.3742 521.0912 543.3168 574.0427 606.7448 630.3919 642.0927 643.6420 711.2560 769.5385 861.5028 886.0774 890.8601 896.4967 947.3923 992.6521 1016.3676 1058.5210 1077.1330 1131.3501 1228.1830 1271.5187 1306.3642 1321.3979 1373.3173 1423.6692 1556.1224 1581.9047 1614.6396 1635.1343 1643.1137 1654.0136 3133.8366 3137.6010 3147.8325 3507.5352 3526.4070 3540.9496 3681.0033 7.6261 12.8289 9.2093 8.8550 3.5871 5.3267 4.7525 4.3318 4.8279 5.3311 8.6503 6.1242 3.8687 3.7051 1.1903 3.5299 2.1135 1.8083 2.1240 3.7129 1.7678 2.4282 1.6368 5.9358 5.4700 5.8813 2.6108 3.7262 1.6884 4.1227 1.1524 2.3473 2.1340 1.9102 1.6618 1.3221 1.3949 2.1058 2.0801 2.7027 3.0717 11.2763 5.0815 9.8106 4.7132 1.5823 3.7023 1.0895 1.0974 1.0871 1.0641 1.0642 1.0456 1.1037 0.0039 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