Gaussian 09 GINC-KIMIK2031 CBGUSER 000186772 EM64L-G09RevD.01 13-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 136.0651 0 1 AuxInfo=1/0/N:9,10,6,7,8,4,5,1,2,3/CRV:4.3,5.3,9.1,10.1/rA:18OO1O1NNCC3C3CCHHHHHHHH/rB:;;;;s1s4;s2s5s6;s3s4s5;s4;s5;s6;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25087.inp" -scrdir="/scratch/" chk=000186772.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 000186772 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 16 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 0 0 0 2 2 0 0 0 0 0 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 (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 1 1 2 3 4 4 4 5 5 5 6 6 9 9 9 10 10 10 6 18 7 8 6 8 9 7 8 10 7 11 12 13 14 15 16 17 1.4251 0.9861 1.2028 1.2034 1.4846 1.4365 1.4801 1.4099 1.4478 1.4747 1.5698 1.1124 1.106 1.1039 1.1047 1.105 1.1046 1.1061 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 7 7 8 1 1 1 4 4 7 2 2 5 3 3 4 4 4 4 12 12 13 5 5 5 15 15 16 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 18 8 9 9 8 10 10 4 7 11 7 11 11 5 6 6 4 5 5 12 13 14 13 14 14 15 16 17 16 17 17 110.9257 109.9583 118.2672 118.9224 112.5039 124.8038 122.6803 107.6791 109.6031 110.4601 103.7138 111.4712 113.5761 127.2888 127.1138 105.5928 127.7796 125.545 106.4785 109.555 108.5917 112.7167 108.3948 108.8784 108.6111 110.1003 110.6694 109.9845 108.5528 108.9953 108.4928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 18 8 8 8 9 9 9 6 6 9 9 6 6 6 8 8 8 8 8 10 10 7 7 10 10 7 7 7 8 8 8 1 1 4 4 11 11 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 10 10 7 7 7 7 7 7 4 7 11 1 7 11 1 7 11 3 5 3 5 12 13 14 12 13 14 2 6 2 6 3 4 3 4 15 16 17 15 16 17 2 5 2 5 2 5 173.2676 61.0793 -64.797 -103.0273 13.0924 135.6665 38.1836 154.3033 -83.1226 171.823 -13.0973 30.9006 -154.0197 -170.6793 71.1046 -49.2835 -32.9581 -151.1741 88.4378 179.7586 0.497 -1.4769 179.2614 -177.1064 7.6727 4.0989 -171.122 35.4995 -84.5125 155.6249 -145.8566 94.1313 -25.7313 -72.6118 106.6515 172.6331 -8.1035 51.463 -129.2737 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 98 108 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 18 18 18 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= 15112 LenC2= 2824 LenP2D= 10302. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 3.40D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00136 0.00405 0.00567 0.00818 0.01045 0.01234 0.02538 0.04264 0.05960 0.07173 0.07258 0.07454 0.07551 0.07668 0.07740 0.14090 0.15733 0.15862 0.15950 0.16048 0.16268 0.17107 0.17448 0.22729 0.23145 0.24489 0.24990 0.25029 0.25571 0.25840 0.31220 0.32224 0.33036 0.33074 0.33137 0.33178 0.33228 0.33315 0.34337 0.35375 0.36189 0.37820 0.39529 0.43225 0.50654 0.86209 1.03026 RFO step: Lambda=-8.90947588D-08. 1 2 3 0.00130878 0.00000170 0.00000000 0.00000176 0.00000052 0.00000052 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 2.77480 1.87832 2.37726 2.36696 2.73785 2.63035 2.76605 2.62049 2.73223 2.76744 2.93322 2.09789 2.08184 2.08984 2.08459 2.08505 2.08416 2.08169 1.88571 1.96231 2.16082 2.15732 1.94691 2.19353 2.14163 1.91904 1.93283 1.91242 1.79885 1.95767 1.94090 2.23516 2.18954 1.85758 2.24197 2.18280 1.85828 1.88438 1.93686 1.92502 1.90108 1.91016 1.90596 1.92978 1.92566 1.87944 1.89742 1.91438 1.91722 2.88535 0.90883 -1.23856 -2.02551 0.03579 2.12502 1.03904 3.10034 -1.09362 3.11869 -0.04054 0.05396 -3.10527 -3.06450 1.13644 -0.97811 -0.00844 -2.09068 2.07796 3.09077 -0.00649 -0.00109 -3.09835 -3.12998 0.02848 -0.03640 3.12207 1.07259 -1.02702 -3.11933 -2.01402 2.16955 0.07724 -1.06394 2.03481 -3.11555 -0.01681 1.06687 -2.11757 -0.00008 -0.00002 -0.00002 0.00007 0.00002 -0.00003 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00003 0.00003 -0.00002 0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00003 0.00003 -0.00007 -0.00001 0.00001 0.00002 0.00002 0.00003 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00051 -0.00003 0.00009 0.00014 0.00009 0.00009 0.00003 0.00007 -0.00034 -0.00001 0.00006 0.00010 -0.00004 0.00001 -0.00002 0.00002 0.00001 -0.00004 0.00028 0.00000 0.00024 -0.00013 0.00001 -0.00016 0.00016 0.00013 0.00031 0.00017 -0.00011 -0.00007 -0.00044 -0.00008 0.00004 0.00005 -0.00022 0.00014 0.00008 0.00002 -0.00005 0.00002 -0.00003 -0.00002 0.00006 0.00011 -0.00020 -0.00001 0.00005 -0.00005 0.00009 0.00129 0.00118 0.00141 -0.00091 -0.00054 -0.00117 0.00055 0.00091 0.00029 0.00075 0.00069 -0.00073 -0.00078 0.00072 0.00078 0.00072 0.00235 0.00240 0.00234 0.00043 0.00024 0.00022 0.00002 -0.00063 -0.00057 -0.00043 -0.00038 0.00202 0.00201 0.00202 0.00179 0.00178 0.00179 0.00022 0.00040 -0.00001 0.00017 0.00035 0.00053 -0.00014 -0.00006 -0.00007 0.00004 0.00004 -0.00004 -0.00001 0.00001 0.00000 0.00006 0.00007 0.00002 0.00005 0.00000 0.00000 -0.00001 -0.00003 0.00003 0.00015 -0.00003 -0.00001 -0.00001 0.00000 -0.00007 0.00008 -0.00026 0.00014 0.00015 0.00000 0.00005 -0.00010 -0.00006 0.00009 -0.00003 0.00001 -0.00004 0.00003 -0.00015 0.00022 -0.00013 0.00004 -0.00001 0.00004 0.00013 0.00029 -0.00043 -0.00004 0.00001 0.00004 0.00246 0.00252 0.00245 0.00049 0.00054 0.00045 -0.00014 -0.00009 -0.00018 -0.00061 -0.00051 0.00002 0.00012 0.00109 0.00100 0.00090 0.00039 0.00031 0.00020 0.00015 0.00008 -0.00008 -0.00014 0.00035 0.00025 0.00056 0.00046 0.00054 0.00032 0.00036 0.00029 0.00007 0.00011 -0.00065 -0.00060 -0.00042 -0.00036 -0.00043 -0.00038 -0.00065 -0.00009 0.00002 0.00017 0.00013 0.00005 0.00002 0.00008 -0.00034 0.00005 0.00013 0.00012 0.00001 0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00044 -0.00003 0.00023 -0.00014 0.00001 -0.00024 0.00024 -0.00013 0.00046 0.00032 -0.00011 -0.00002 -0.00054 -0.00014 0.00012 0.00002 -0.00021 0.00010 0.00011 -0.00013 0.00016 -0.00011 0.00001 -0.00004 0.00010 0.00024 0.00010 -0.00043 0.00001 -0.00004 0.00013 0.00375 0.00370 0.00386 -0.00042 -0.00001 -0.00072 0.00041 0.00082 0.00011 0.00013 0.00019 -0.00071 -0.00066 0.00181 0.00178 0.00162 0.00274 0.00271 0.00255 0.00058 0.00032 0.00014 -0.00012 -0.00028 -0.00033 0.00013 0.00008 0.00256 0.00233 0.00238 0.00208 0.00185 0.00190 -0.00043 -0.00019 -0.00043 -0.00019 -0.00008 0.00016 2.77415 1.87823 2.37728 2.36713 2.73798 2.63040 2.76607 2.62057 2.73189 2.76749 2.93335 2.09800 2.08184 2.08985 2.08457 2.08506 2.08414 2.08167 1.88615 1.96228 2.16105 2.15718 1.94692 2.19329 2.14188 1.91891 1.93329 1.91274 1.79874 1.95765 1.94036 2.23502 2.18966 1.85760 2.24176 2.18290 1.85839 1.88425 1.93702 1.92491 1.90109 1.91013 1.90606 1.93002 1.92575 1.87901 1.89743 1.91434 1.91735 2.88910 0.91253 -1.23470 -2.02593 0.03578 2.12430 1.03945 3.10116 -1.09351 3.11882 -0.04035 0.05325 -3.10593 -3.06269 1.13822 -0.97649 -0.00570 -2.08797 2.08050 3.09134 -0.00617 -0.00096 -3.09847 -3.13026 0.02816 -0.03627 3.12215 1.07515 -1.02469 -3.11695 -2.01194 2.17140 0.07914 -1.06437 2.03461 -3.11599 -0.01700 1.06679 -2.11741 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000018 0.005136 0.001309 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.702542e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 3 4 4 4 5 5 5 6 6 9 9 9 10 10 10 6 18 7 8 6 8 9 7 8 10 7 11 12 13 14 15 16 17 1.4684 0.994 1.258 1.2525 1.4488 1.3919 1.4637 1.3867 1.4458 1.4645 1.5522 1.1102 1.1017 1.1059 1.1031 1.1034 1.1029 1.1016 -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|-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 6 6 8 7 7 8 1 1 1 4 4 7 2 2 5 3 3 4 4 4 4 12 12 13 5 5 5 15 15 16 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 18 8 9 9 8 10 10 4 7 11 7 11 11 5 6 6 4 5 5 12 13 14 13 14 14 15 16 17 16 17 17 108.0432 112.4319 123.8059 123.6053 111.5498 125.6799 122.7066 109.9531 110.743 109.5736 103.0668 112.1663 111.2053 128.0653 125.4513 106.4313 128.4554 125.065 106.4714 107.9672 110.9737 110.2957 108.9239 109.4443 109.2036 110.5685 110.3321 107.6841 108.7143 109.6857 109.8484 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 18 18 18 8 8 8 9 9 9 6 6 9 9 6 6 6 8 8 8 8 8 10 10 7 7 10 10 7 7 7 8 8 8 1 1 4 4 11 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 10 10 7 7 7 7 7 4 7 11 1 7 11 1 7 11 3 5 3 5 12 13 14 12 13 14 2 6 2 6 3 4 3 4 15 16 17 15 16 17 2 5 2 5 2 165.3186 52.0719 -70.9642 -116.0532 2.0506 121.7545 59.5324 177.6362 -62.6599 178.6878 -2.3228 3.0919 -177.9187 -175.583 65.1132 -56.0416 -0.4833 -119.7871 119.0581 177.0879 -0.372 -0.0627 -177.5225 -179.3349 1.632 -2.0855 178.8814 61.4551 -58.8439 -178.7245 -115.3949 124.3061 4.4255 -60.9592 116.5858 -178.508 -0.963 61.1271 -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 0 136.0651 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 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 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 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 1.13230 0.85951 0.94398 0.89852 1.22477 1.10852 1.12857 0.47798 0.30493 0.34848 1.13244 0.85922 0.97535 0.82645 1.17031 1.21032 1.03118 0.28371 0.33154 0.35715 1.13244 0.85924 0.97432 0.82437 1.27646 1.07396 1.06628 0.40856 0.20832 0.36704 1.15931 0.83097 0.82942 0.71713 0.93741 0.91791 1.18883 0.09070 0.05738 0.43186 1.15923 0.83103 0.82720 0.70023 0.96310 0.97091 1.14113 0.12323 0.06569 0.43647 1.17445 0.81410 0.74985 0.60022 0.85896 0.83636 0.83954 0.05960 0.13316 0.11335 1.17449 0.81413 0.79528 0.20317 0.91053 0.85069 0.75026 0.08007 0.07697 0.15635 1.17447 0.81435 0.79496 0.11912 0.84409 0.88401 0.77904 0.12970 0.05144 0.15258 1.17424 0.81442 0.73374 0.70228 0.75495 0.97452 0.96046 0.07795 0.20287 0.21686 1.17423 0.81445 0.73411 0.70095 0.81724 0.91636 0.95920 0.10550 0.16937 0.21393 0.51115 0.24272 0.50509 0.23819 0.51232 0.25957 0.50733 0.22874 0.50617 0.24058 0.50921 0.24415 0.50393 0.23515 0.48048 0.14690 0.4201 -1.5347 -0.1900 1.6025 -56.1005 -62.0991 -57.7007 -8.6124 -2.0846 0.3650 2.5329 -3.4657 0.9328 -8.6124 -2.0846 0.3650 7.3122 -36.8253 12.8935 0.1126 23.8693 2.6186 -4.1322 -4.5096 9.6715 2.2459 -853.2415 -679.2795 -120.6378 -10.3445 14.9071 -27.6818 -9.1768 30.4879 9.4861 -281.4515 -163.1909 -118.9092 7.0768 5.5451 1.7844 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.0651 AuxInfo=1/0/N:9,10,6,7,8,4,5,1,2,3/CRV:4.3,5.3,9.1,10.1/rA:18OO1O1NNCC3C3CCHHHHHHHH/rB:;;;;s1s4;s2s5s6;s3s4s5;s4;s5;s6;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.069237 0.000000 4.480015 4.711502 0.000000 2.388943 3.569646 2.382184 0.000000 3.370946 2.378364 2.395853 2.273568 0.000000 1.468359 2.501390 3.577785 1.448806 2.355835 0.000000 2.485930 1.257990 3.537425 2.350576 1.386706 1.552194 0.000000 3.357928 3.564281 1.252539 1.391921 1.445835 2.361252 2.342278 0.000000 3.053381 4.954494 2.991099 1.463732 3.689099 2.569309 3.778087 2.516989 0.000000 4.697886 3.023056 2.964257 3.676359 1.464466 3.788452 2.537036 2.554074 5.022892 0.000000 2.116778 2.880570 4.301829 2.131940 3.126579 1.110155 2.210957 3.139884 2.929356 4.505362 0.000000 3.985105 5.640350 2.547748 2.085908 3.967746 3.445772 4.401667 2.576374 1.101660 5.113066 3.894678 0.000000 3.547626 5.344867 3.735008 2.127050 4.305531 2.928321 4.241457 3.242895 1.105898 5.664098 2.861282 1.796357 0.000000 2.771411 5.258935 3.746542 2.116489 4.270741 2.857225 4.180173 3.229074 1.103118 5.620870 3.298957 1.799895 1.800671 0.000000 4.824777 3.088589 3.681432 4.265517 2.120718 4.212241 2.881724 3.249570 5.613625 1.103362 5.037862 5.744432 6.357617 6.040235 0.000000 5.275441 3.054803 3.750642 4.299591 2.117408 4.229483 2.861787 3.298340 5.678649 1.102887 4.728718 5.834321 6.161342 6.359768 1.792942 0.000000 5.338155 4.066488 2.491715 3.924099 2.082843 4.400213 3.396353 2.587205 5.088602 1.101581 5.138281 4.939180 5.769210 5.756456 1.802707 1.804120 0.000000 0.993965 2.739292 5.231098 3.223912 3.731995 2.012003 2.593054 4.050610 4.013798 4.927610 2.440692 4.955905 4.420542 3.749160 4.927685 5.388530 5.717857 0.000000 1.6382524 1.4788204 0.8286790 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= 114 114 114 114 114 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 15112 LenC2= 2818 LenP2D= 10271. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 3.04D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 114 114 114 114 114 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -529.608319819554 -529.368018357916 0.240301461638 -529.800029310678 -0.432010952762 -529.867939424341 -0.067910113663 -529.876517120706 -0.008577696365 -529.878171477487 -0.001654356781 -529.878231940022 -0.000060462535 -529.878252416519 -0.000020476498 -529.878254764839 -0.000002348320 -529.878268514489 -0.000013749650 -529.878268555840 -0.000000041350 -529.878268692653 -0.000000136813 -529.878268741502 -0.000000048849 -529.878268760326 -0.000000018824 -529.878268760931 -0.000000000605 -529.878268760954 -0.000000000023 -529.878268760964 -0.000000000010 -529.878268760965 -0.000000000001 -529.878268761 18 5.278197402800e+02 -2.364129923191e+03 7.447988116841e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24057454. IVT= 60346 IEndB= 60346 NGot= 939524096 MDV= 916435460 LenX= 916435460 LenY= 916421563 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.65279042e-01 -6.03794037e-01 -7.47417068e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 8 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 0.010298762 -0.010986165 0.020411681 -0.058231303 -0.052654247 0.006861513 0.014404342 0.067411342 0.010364930 -0.011478078 -0.000443942 0.019068494 0.000318797 -0.002893307 0.001269062 -0.003297555 0.019576184 -0.014668101 0.060605051 0.060654772 -0.013495505 -0.011440125 -0.075878769 -0.019270230 0.004763337 0.002700381 -0.008221784 0.001296975 -0.000350376 0.001488556 -0.004329411 0.002826424 0.000502888 -0.003732769 -0.002066520 -0.001201199 0.001293527 0.000489771 0.000271135 -0.003301461 -0.000446518 -0.000366060 0.002389861 -0.001002750 -0.001379567 -0.000096464 -0.000131047 -0.000250594 0.002432122 -0.003030616 -0.001813956 -0.001895610 -0.003774617 0.000428738 0.075878769 0.022289514 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -529.892819490398 -529.892834212758 -0.000014722361 -529.892833797155 0.000000415604 -529.892834322361 -0.000000525206 -529.892834348173 -0.000000025812 -529.892834354747 -0.000000006575 -529.892834354922 -0.000000000174 -529.892834354932 -0.000000000010 -529.892834354937 -0.000000000005 -529.892834355 9 5.276005616474e+02 -2.357011944128e+03 7.412838588903e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24057117. IVT= 60346 IEndB= 60346 NGot= 939524096 MDV= 916435460 LenX= 916435460 LenY= 916421563 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= 6786 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 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 -18.789413 -18.773769 -18.763165 -14.070143 -14.055785 -10.049677 -10.030290 -10.019492 -9.943869 -9.940053 -1.007402 -0.976356 -0.959188 -0.910691 -0.860858 -0.714250 -0.665516 -0.645701 -0.575828 -0.540965 -0.498203 -0.482499 -0.453413 -0.431308 -0.427244 -0.404587 -0.396420 -0.385984 -0.368360 -0.365427 -0.361662 -0.354301 -0.321715 -0.265074 -0.252205 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-0.00836 0.90422 -1.27138 -0.31081 -0.83292 0.04224 0.03133 -0.55995 0.31661 0.06487 0.11723 -0.05712 0.38961 0.02778 0.13958 -0.00722 -0.13433 -0.12045 -0.13562 0.06769 -0.14602 -0.03400 -0.00017 -0.00985 -0.00505 0.00601 -0.02279 -0.00432 -0.04015 0.01402 -0.00768 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 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 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 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 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 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 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 1.13238 0.85943 0.94968 0.91131 1.19867 1.08414 1.14722 0.46055 0.29455 0.39024 1.13255 0.85915 0.97798 0.85463 1.15934 1.18341 1.02620 0.31303 0.34612 0.37285 1.13253 0.85918 0.97628 0.84821 1.28186 1.03538 1.06262 0.42805 0.22819 0.38847 1.15911 0.83120 0.81807 0.66221 0.96214 0.94256 1.20480 0.09137 0.04442 0.42796 1.15920 0.83103 0.82794 0.69170 0.96927 0.97940 1.13959 0.11684 0.05041 0.43042 1.17442 0.81413 0.74732 0.59311 0.86991 0.81093 0.86251 0.06222 0.09686 0.12952 1.17451 0.81416 0.79379 0.20963 0.90528 0.84663 0.74488 0.07216 0.07635 0.16678 1.17448 0.81444 0.79447 0.09950 0.83653 0.87684 0.78450 0.14757 0.04716 0.15540 1.17423 0.81443 0.73427 0.70073 0.75227 0.98286 0.96214 0.07142 0.20124 0.20637 1.17422 0.81443 0.73531 0.70103 0.81919 0.91819 0.96293 0.09716 0.17355 0.20869 0.51063 0.24440 0.50499 0.23095 0.51077 0.26225 0.50858 0.22928 0.50843 0.23994 0.50846 0.24191 0.50391 0.23060 0.47785 0.15256 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O N N C C C C C H H H H H H H H -0.428174 -0.225247 -0.240748 -0.143830 -0.195806 -0.160936 0.195811 0.269107 -0.599945 -0.604703 0.244964 0.264053 0.226975 0.262145 0.251629 0.249623 0.265492 0.369589 0.00000 2.77876324e-01 -3.60253003e-01 -4.30969845e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7063 -0.9157 -1.0954 1.5929 -55.6992 -64.9359 -57.6036 -7.6080 -3.6423 0.5055 3.7137 -5.5230 1.8093 -7.6080 -3.6423 0.5055 10.8200 -32.8472 3.0814 -4.0885 26.8792 -0.8128 -3.6369 -1.9906 4.9745 3.9792 -847.0434 -720.3811 -108.3813 -17.2029 7.1378 -21.6069 -10.1750 10.8761 13.3979 -295.2227 -160.2322 -131.6387 7.4820 -3.6987 3.6347 0 -529.8928344 6.243E-9 3.486E-5 2.7610421,-4.1062238,1.3451817,-5.6563282,-2.7079723,0.3758006 C01 [X(C5H8N2O3)] 0.2778763 -0.360253 -0.4309698 @ -0.000061328 0.000060592 -0.000043957 0.000003899 0.000024616 0.000005186 0.000021596 0.000062485 0.000003294 0.000010164 0.000038814 -0.000005619 0.000057752 0.000057611 0.000015655 0.000012432 -0.000076062 0.000090181 -0.000024710 -0.000000089 -0.000027418 -0.000006182 -0.000118606 -0.000012556 0.000020798 -0.000015860 -0.000025374 -0.000062722 -0.000036912 0.000003228 -0.000029247 -0.000004348 -0.000011251 -0.000000052 -0.000001591 0.000009274 -0.000006136 0.000009458 -0.000003716 -0.000006919 -0.000008508 -0.000004833 -0.000006141 0.000014333 0.000006618 -0.000009803 0.000011267 0.000016543 0.000043908 -0.000009637 0.000001413 0.000042690 -0.000007562 -0.000016668 136.0651 AuxInfo=1/0/N:9,10,6,7,8,4,5,1,2,3/CRV:4.3,5.3,9.1,10.1/rA:18OO1O1NNCC3C3CCHHHHHHHH/rB:;;;;s1s4;s2s5s6;s3s4s5;s4;s5;s6;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000186772 EM64L-G09RevD.01 13-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C5H8N2O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.0651 0 1 AuxInfo=1/0/N:9,10,6,7,8,4,5,1,2,3/CRV:4.3,5.3,9.1,10.1/rA:18OO1O1NNCC3C3CCHHHHHHHH/rB:;;;;s1s4;s2s5s6;s3s4s5;s4;s5;s6;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25815.inp" -scrdir="/scratch/" chk=000186772-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 000186772 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 16 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 0 0 0 2 2 0 0 0 0 0 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 (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| 0.000135 0.000043 0.025074 0.008533 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.191091e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 558.2347333677 116 272 116 38 38 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.0651 AuxInfo=1/0/N:9,10,6,7,8,4,5,1,2,3/CRV:4.3,5.3,9.1,10.1/rA:18OO1O1NNCC3C3CCHHHHHHHH/rB:;;;;s1s4;s2s5s6;s3s4s5;s4;s5;s6;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.069237 0.000000 4.480014 4.711501 0.000000 2.388943 3.569645 2.382184 0.000000 3.370945 2.378364 2.395853 2.273568 0.000000 1.468358 2.501389 3.577785 1.448807 2.355835 0.000000 2.485930 1.257989 3.537424 2.350575 1.386705 1.552194 0.000000 3.357927 3.564282 1.252538 1.391921 1.445836 2.361253 2.342279 0.000000 3.053381 4.954494 2.991099 1.463733 3.689100 2.569310 3.778087 2.516989 0.000000 4.697885 3.023056 2.964256 3.676358 1.464466 3.788451 2.537036 2.554075 5.022892 0.000000 2.116778 2.880570 4.301828 2.131941 3.126580 1.110155 2.210958 3.139884 2.929356 4.505363 0.000000 3.985105 5.640349 2.547748 2.085908 3.967747 3.445772 4.401667 2.576374 1.101659 5.113066 3.894678 0.000000 3.547626 5.344867 3.735008 2.127051 4.305531 2.928321 4.241457 3.242895 1.105898 5.664098 2.861282 1.796356 0.000000 2.771411 5.258935 3.746542 2.116489 4.270741 2.857225 4.180173 3.229074 1.103118 5.620870 3.298957 1.799895 1.800671 0.000000 4.824776 3.088588 3.681432 4.265517 2.120718 4.212241 2.881724 3.249571 5.613626 1.103363 5.037863 5.744432 6.357618 6.040235 0.000000 5.275440 3.054802 3.750641 4.299590 2.117408 4.229482 2.861786 3.298341 5.678649 1.102887 4.728718 5.834321 6.161342 6.359767 1.792942 0.000000 5.338154 4.066489 2.491715 3.924099 2.082844 4.400214 3.396354 2.587205 5.088603 1.101581 5.138282 4.939181 5.769210 5.756456 1.802708 1.804120 0.000000 0.993965 2.739292 5.231097 3.223912 3.731995 2.012003 2.593054 4.050611 4.013799 4.927610 2.440692 4.955905 4.420542 3.749160 4.927685 5.388529 5.717857 0.000000 C5H8N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.0651 AuxInfo=1/0/N:9,10,6,7,8,4,5,1,2,3/CRV:4.3,5.3,9.1,10.1/rA:18OO1O1NNCC3C3CCHHHHHHHH/rB:;;;;s1s4;s2s5s6;s3s4s5;s4;s5;s6;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;; 1.6382528 1.4788205 0.8286792 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= 15112 LenC2= 2818 LenP2D= 10271. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 3.04D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 115 115 115 115 115 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -529.610166580692 -529.261502009478 0.348664571215 -529.659661355511 -0.398159346033 -529.886869719640 -0.227208364129 -529.889701219681 -0.002831500041 -529.892070722578 -0.002369502897 -529.892611422888 -0.000540700310 -529.892698631054 -0.000087208165 -529.892711827591 -0.000013196538 -529.892712372366 -0.000000544775 -529.892803891635 -0.000091519269 -529.892804011552 -0.000000119918 -529.892803997763 0.000000013790 -529.892804056156 -0.000000058393 -529.892804064790 -0.000000008634 -529.892804064953 -0.000000000163 -529.892804064971 -0.000000000018 -529.892804064983 -0.000000000012 -529.892804065 18 5.276007177496e+02 -2.357012325189e+03 7.412840700071e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=24057309. IVT= 60538 IEndB= 60538 NGot= 939524096 MDV= 916435268 LenX= 916435268 LenY= 916421371 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= 6786 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523796 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=24051722. 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 5.20D-15 1.75D-09 XBig12= 1.81D+02 9.89D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.20D-15 1.75D-09 XBig12= 9.66D+01 2.75D+00. 54 vectors produced by pass 2 Test12= 5.20D-15 1.75D-09 XBig12= 3.34D-01 6.62D-02. 54 vectors produced by pass 3 Test12= 5.20D-15 1.75D-09 XBig12= 1.17D-04 1.02D-03. 36 vectors produced by pass 4 Test12= 5.20D-15 1.75D-09 XBig12= 1.66D-08 1.31D-05. 5 vectors produced by pass 5 Test12= 5.20D-15 1.75D-09 XBig12= 1.41D-12 1.43D-07. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 257 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 85.058 1.249 92.216 0.978 -2.455 49.099 131.410 10.682 196.339 -0.915 -10.635 78.178 (Enter /mnt/data/applications/G09/g09/l716.exe) PT448.300S 2017-10-13T07:20:33.000+02:00 -18.78939 -18.77377 -18.76316 -14.07014 -14.05579 -10.04968 -10.03028 -10.01948 -9.94387 -9.94006 -1.00740 -0.97636 -0.95918 -0.91069 -0.86086 -0.71425 -0.66551 -0.64570 -0.57583 -0.54096 -0.49819 -0.48250 -0.45341 -0.43131 -0.42724 -0.40459 -0.39642 -0.38598 -0.36836 -0.36543 -0.36166 -0.35430 -0.32171 -0.26506 -0.25220 -0.25009 -0.23175 -0.22745 -0.07926 -0.00421 0.03690 0.06003 0.08236 0.09043 0.09431 0.10174 0.11701 0.12965 0.14335 0.15402 0.16269 0.16738 0.17807 0.19037 0.20356 0.21988 0.22682 0.23134 0.23952 0.26098 0.27821 0.30032 0.30663 0.33288 0.34839 0.36034 0.37579 0.39749 0.41023 0.42389 0.43600 0.48338 0.48760 0.52958 0.59086 0.59618 0.61323 0.61683 0.65492 0.71105 0.75374 0.76233 0.76849 0.78920 0.82410 0.82807 0.86768 0.87837 0.89818 0.91213 0.92980 0.95527 0.98025 1.03637 1.05373 1.05948 1.08201 1.11359 1.14332 1.19195 1.23393 1.34387 1.43873 1.63762 1.64642 1.67098 22.31757 22.39987 22.51169 22.53766 22.55076 31.43807 31.48737 41.46891 41.52169 41.52279 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O N N C C C C C H H H H H H H H -0.428392 -0.225217 -0.240671 -0.143978 -0.195864 -0.160314 0.195646 0.269018 -0.600076 -0.604574 0.244928 0.264099 0.227002 0.262157 0.251598 0.249601 0.265456 0.369580 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O O N N C C C C C -0.058812 -0.225217 -0.240671 -0.143978 -0.195864 0.084614 0.195646 0.269018 0.153183 0.162081 0.00000 -3.35739381e-01 2.98156270e-01 -4.37060648e-01 8.50581764e+01 1.24894445e+00 9.22157937e+01 9.77700873e-01 -2.45479939e+00 4.90991541e+01 -10.5502 -10.0734 -0.0011 -0.0009 -0.0005 8.0506 79.8658 84.1999 117.0839 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 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 79.8474 84.1062 117.0680 132.4777 146.8790 173.7286 250.0486 256.6018 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