Gaussian 09 GINC-KIMIK2033 CBGUSER 000243736 EM64L-G09RevD.01 20-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 194.12259999999992 0 1 AuxInfo=1/0/N:12,13,14,10,11,8,5,6,7,9,15,4,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,15.1/rA:24O1OO1NC3C3C3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;;s4s5;s5;s7;s1s4s8;s5;s6;s8;s10;s11s13;s2s3s7;s4;s10;s11;s12;s12;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28049.inp" -scrdir="/scratch/" chk=000243736.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 000243736 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 2 3 4 4 4 5 5 5 6 7 7 8 8 10 10 11 11 12 12 12 13 13 14 9 15 24 15 6 9 16 6 7 10 11 8 15 9 12 13 17 14 18 19 20 21 14 22 23 1.2171 1.3761 0.9972 1.2074 1.4092 1.4205 1.0245 1.4177 1.4542 1.4155 1.4179 1.3577 1.4922 1.4888 1.4858 1.3846 1.0936 1.384 1.0881 1.1054 1.101 1.1026 1.4109 1.0893 1.0912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 15 6 6 9 6 6 7 4 4 5 5 5 8 7 7 9 1 1 4 5 5 13 6 6 14 8 8 8 19 19 20 10 10 14 11 11 13 2 2 3 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 24 9 16 16 7 10 10 5 11 11 8 15 15 9 12 12 4 8 8 13 17 17 14 18 18 19 20 21 20 21 21 14 22 22 13 23 23 3 7 7 112.3927 123.3989 119.1126 117.4879 118.4497 118.2454 123.3042 119.3869 119.8198 120.7928 122.2551 117.102 120.6356 120.3778 124.395 115.2268 117.5395 126.3467 116.1119 120.7607 119.4569 119.7773 119.308 120.1228 120.5691 112.0022 111.5032 111.8289 106.4743 107.0035 107.7278 120.3354 120.2291 119.4351 120.5493 120.0853 119.3651 119.7026 110.5912 129.6992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 24 24 9 9 16 16 6 6 16 16 7 7 10 10 6 6 10 10 6 6 7 7 4 4 5 5 5 5 15 15 5 5 8 8 7 7 12 12 7 7 7 9 9 9 5 5 17 17 6 6 18 18 10 10 22 22 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 15 15 6 6 6 6 9 9 9 9 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 8 8 8 8 15 15 15 15 9 9 9 9 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 3 7 5 11 5 11 1 8 1 8 4 11 4 11 8 15 8 15 13 17 13 17 14 18 14 18 9 12 9 12 2 3 2 3 1 4 1 4 19 20 21 19 20 21 14 22 14 22 13 23 13 23 11 23 11 23 -0.196 178.9398 0.2132 -179.5295 179.9096 0.1669 179.4927 -0.984 -0.2084 179.3149 1.0449 -179.2149 -178.6749 1.0652 -1.554 179.427 178.1507 -0.8683 -0.9056 178.2669 179.3891 -1.4384 179.2254 -0.6541 -0.5136 179.6069 0.7655 -179.0011 179.7505 -0.016 -119.2569 59.7674 61.7073 -119.2684 179.9599 0.4847 -0.253 -179.7283 -167.5973 73.1976 -47.4904 12.6254 -106.5797 132.7323 0.1975 179.9614 -178.9724 0.7915 -0.221 179.9799 179.6579 -0.1412 0.3821 -179.8173 -179.3836 0.4169 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 131 144 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 24 24 24 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= 5886 NPrTT= 30723 LenC2= 5479 LenP2D= 19049. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 5.48D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00022 0.00874 0.01249 0.01470 0.01495 0.01576 0.01663 0.01793 0.01871 0.01974 0.02019 0.02023 0.02082 0.02113 0.02131 0.02175 0.02199 0.04345 0.06181 0.07317 0.07512 0.14678 0.15859 0.15984 0.16001 0.16003 0.16010 0.16026 0.16111 0.16223 0.22025 0.22202 0.22596 0.23427 0.24664 0.24927 0.25221 0.25251 0.27148 0.28116 0.32040 0.32954 0.33421 0.33463 0.34082 0.34416 0.34685 0.34899 0.34962 0.35755 0.37261 0.38528 0.39503 0.41282 0.41966 0.42622 0.43474 0.43723 0.46569 0.46944 0.48324 0.48410 0.49071 0.61319 0.83786 1.01591 RFO step: Lambda=-1.78274909D-05. 1 2 3 0.00157142 0.00000308 0.00000000 0.00001610 0.00001584 0.00001584 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 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 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2.40448 2.64647 1.88399 2.36881 2.63765 2.65648 1.93720 2.70815 2.76934 2.69581 2.68300 2.63164 2.84099 2.81037 2.85660 2.65310 2.06519 2.65293 2.07219 2.08092 2.09049 2.08245 2.68540 2.06833 2.06957 1.89747 2.19982 2.08179 2.00157 2.05745 2.05606 2.16954 2.06896 2.10087 2.11335 2.13226 2.04765 2.10246 2.08917 2.19001 2.00365 2.09525 2.16940 2.01850 2.11293 2.08289 2.08715 2.08948 2.08849 2.10521 1.90338 1.94091 1.94364 1.88560 1.91199 1.87726 2.09857 2.09124 2.09335 2.09596 2.09092 2.09630 2.11582 1.96843 2.19864 0.02726 -3.13877 -0.00094 3.13684 3.13652 -0.00888 3.13810 -0.01152 0.00048 3.13404 0.01734 -3.12041 -3.14103 0.00441 -0.02175 -3.12014 3.13780 0.03941 -0.00663 3.11316 3.11701 -0.04638 -3.13803 0.00310 -0.00035 3.14078 0.00927 -3.10209 3.10633 -0.00503 -2.26982 0.84595 0.91420 -2.25322 3.14021 0.00703 -0.02850 3.12150 -3.05409 1.15149 -0.94201 0.11643 -1.96117 2.22851 0.00482 3.13940 -3.11493 0.01966 -0.00164 3.14142 3.14042 0.00029 -0.00056 3.13956 -3.13513 0.00499 -0.00013 -0.00033 0.00005 -0.00062 0.00003 -0.00011 0.00001 -0.00009 -0.00036 -0.00014 -0.00010 -0.00062 -0.00026 -0.00014 0.00026 -0.00020 0.00001 -0.00015 -0.00007 -0.00014 0.00035 -0.00040 -0.00013 -0.00004 -0.00004 0.00009 -0.00007 0.00002 0.00005 -0.00009 0.00012 -0.00002 -0.00011 0.00020 -0.00009 0.00038 0.00005 -0.00044 -0.00021 -0.00069 0.00090 -0.00032 0.00022 0.00010 -0.00007 0.00011 -0.00005 -0.00003 0.00003 0.00000 -0.00025 -0.00013 0.00002 0.00008 0.00034 -0.00005 0.00000 0.00001 -0.00001 0.00007 -0.00004 -0.00004 -0.00002 0.00022 -0.00020 0.00010 0.00007 0.00000 0.00003 -0.00001 0.00002 -0.00002 -0.00003 -0.00001 -0.00002 0.00002 -0.00001 0.00005 0.00003 -0.00003 0.00015 -0.00006 0.00012 -0.00002 -0.00002 0.00001 0.00001 -0.00004 -0.00003 -0.00002 0.00000 0.00000 0.00000 -0.00017 -0.00017 -0.00009 -0.00013 0.00006 0.00003 0.00002 0.00003 0.00000 0.00001 -0.00034 -0.00020 -0.00007 -0.00033 -0.00019 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00048 -0.00091 -0.00009 -0.00066 0.00041 -0.00017 -0.00015 -0.00007 0.00037 -0.00012 -0.00013 0.00019 -0.00074 -0.00037 -0.00064 -0.00030 -0.00015 -0.00034 -0.00024 0.00010 -0.00025 -0.00027 -0.00045 -0.00011 -0.00007 0.00019 -0.00079 0.00031 0.00048 0.00044 -0.00036 -0.00012 0.00005 -0.00019 0.00013 -0.00050 -0.00062 0.00112 -0.00015 0.00157 -0.00146 -0.00066 -0.00027 0.00093 0.00021 -0.00009 -0.00012 0.00000 0.00016 -0.00016 0.00040 0.00007 0.00028 -0.00085 -0.00067 0.00064 0.00003 -0.00003 0.00000 -0.00002 0.00002 0.00000 -0.00141 0.00085 0.00029 -0.00063 -0.00163 -0.00109 -0.00095 -0.00056 -0.00041 -0.00168 0.00196 -0.00219 0.00145 -0.00016 -0.00029 -0.00012 -0.00026 0.00032 0.00024 0.00036 0.00028 0.00002 0.00004 0.00001 0.00004 0.00015 0.00005 0.00029 0.00020 0.00061 0.00209 0.00065 0.00213 -0.00282 -0.00390 -0.00287 -0.00395 0.00219 -0.00164 0.00093 -0.00291 0.00562 0.00629 0.00527 0.00701 0.00768 0.00666 0.00018 0.00025 0.00015 0.00022 -0.00007 -0.00009 0.00003 0.00000 -0.00016 -0.00014 -0.00024 -0.00021 0.00063 0.00066 0.00022 0.00041 -0.00038 -0.00030 0.00017 0.00018 -0.00049 -0.00005 -0.00005 -0.00051 0.00030 -0.00038 0.00061 0.00008 0.00007 0.00011 0.00011 -0.00010 0.00039 -0.00013 0.00009 0.00003 0.00000 -0.00018 0.00057 -0.00008 -0.00049 -0.00056 0.00034 0.00022 -0.00020 0.00043 -0.00023 0.00074 0.00093 -0.00172 -0.00019 -0.00192 0.00213 0.00013 0.00022 -0.00037 -0.00021 0.00024 -0.00003 0.00000 -0.00003 0.00003 -0.00055 -0.00103 0.00001 0.00030 0.00149 -0.00015 -0.00002 0.00002 0.00000 0.00012 -0.00014 0.00003 0.00052 -0.00045 -0.00009 0.00194 0.00150 0.00147 0.00137 0.00088 0.00078 0.00116 -0.00210 0.00173 -0.00153 -0.00006 0.00004 0.00005 0.00015 -0.00056 0.00095 -0.00068 0.00083 0.00015 -0.00002 0.00026 0.00009 -0.00018 -0.00002 -0.00029 -0.00012 -0.00011 -0.00111 -0.00160 -0.00260 0.00479 0.00434 0.00621 0.00576 -0.00207 0.00135 -0.00124 0.00218 -0.00236 -0.00174 -0.00086 -0.00328 -0.00266 -0.00178 -0.00031 -0.00035 -0.00014 -0.00019 0.00013 0.00000 -0.00004 -0.00017 0.00017 0.00030 0.00021 0.00034 0.00015 -0.00025 0.00013 -0.00025 0.00003 -0.00047 0.00002 0.00010 -0.00012 -0.00017 -0.00019 -0.00033 -0.00045 -0.00074 -0.00003 -0.00022 -0.00008 -0.00023 -0.00013 0.00000 0.00014 -0.00040 -0.00035 -0.00008 -0.00007 0.00001 -0.00022 0.00023 -0.00001 -0.00011 -0.00001 0.00012 -0.00014 0.00024 -0.00010 0.00024 0.00031 -0.00060 -0.00033 -0.00035 0.00067 -0.00052 -0.00005 0.00057 0.00000 0.00015 -0.00015 0.00001 0.00013 -0.00013 -0.00013 -0.00095 0.00029 -0.00052 0.00084 0.00048 0.00001 -0.00001 0.00000 0.00010 -0.00012 0.00003 -0.00080 0.00049 0.00028 0.00131 -0.00013 0.00038 0.00041 0.00033 0.00036 -0.00053 -0.00014 -0.00048 -0.00009 -0.00019 -0.00023 -0.00009 -0.00012 -0.00023 0.00119 -0.00034 0.00108 0.00018 0.00004 0.00029 0.00014 -0.00002 0.00004 0.00001 0.00007 0.00048 0.00096 -0.00096 -0.00048 0.00197 0.00044 0.00335 0.00181 0.00011 -0.00030 -0.00033 -0.00074 0.00325 0.00456 0.00440 0.00373 0.00503 0.00487 -0.00012 -0.00010 0.00002 0.00004 0.00006 -0.00010 -0.00001 -0.00016 0.00000 0.00016 -0.00002 0.00014 2.40463 2.64622 1.88411 2.36855 2.63768 2.65600 1.93722 2.70825 2.76922 2.69564 2.68281 2.63132 2.84055 2.80963 2.85657 2.65288 2.06511 2.65270 2.07206 2.08092 2.09063 2.08205 2.68504 2.06825 2.06950 1.89748 2.19959 2.08202 2.00156 2.05734 2.05605 2.16966 2.06882 2.10111 2.11325 2.13250 2.04796 2.10186 2.08883 2.18966 2.00432 2.09473 2.16936 2.01907 2.11293 2.08305 2.08700 2.08949 2.08862 2.10507 1.90325 1.93995 1.94393 1.88507 1.91283 1.87774 2.09858 2.09123 2.09335 2.09606 2.09079 2.09633 2.11502 1.96892 2.19892 0.02856 -3.13890 -0.00056 3.13725 3.13685 -0.00853 3.13758 -0.01165 0.00000 3.13396 0.01714 -3.12064 -3.14112 0.00428 -0.02199 -3.11895 3.13746 0.04049 -0.00645 3.11320 3.11730 -0.04624 -3.13805 0.00314 -0.00034 3.14085 0.00975 -3.10113 3.10537 -0.00551 -2.26785 0.84639 0.91754 -2.25141 3.14032 0.00673 -0.02883 3.12076 -3.05084 1.15605 -0.93761 0.12015 -1.95614 2.23338 0.00470 3.13930 -3.11490 0.01970 -0.00158 3.14132 3.14041 0.00013 -0.00056 3.13972 -3.13515 0.00513 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000901 0.000189 0.007158 0.001571 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.803290e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 2 3 4 4 4 5 5 5 6 7 7 8 8 10 10 11 11 12 12 12 13 13 14 9 15 24 15 6 9 16 6 7 10 11 8 15 9 12 13 17 14 18 19 20 21 14 22 23 1.2724 1.4005 0.997 1.2535 1.3958 1.4057 1.0251 1.4331 1.4655 1.4266 1.4198 1.3926 1.5034 1.4872 1.5117 1.404 1.0929 1.4039 1.0966 1.1012 1.1062 1.102 1.4211 1.0945 1.0952 -DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 15 6 6 9 6 6 7 4 4 5 5 5 8 7 7 9 1 1 4 5 5 13 6 6 14 8 8 8 19 19 20 10 10 14 11 11 13 2 2 3 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 24 9 16 16 7 10 10 5 11 11 8 15 15 9 12 12 4 8 8 13 17 17 14 18 18 19 20 21 20 21 21 14 22 22 13 23 23 3 7 7 108.7171 126.0402 119.2779 114.6816 117.8833 117.8035 124.3056 118.5428 120.371 121.0858 122.1693 117.3218 120.4623 119.7005 125.4782 114.8009 120.049 124.2977 115.6515 121.0622 119.341 119.5851 119.7187 119.6619 120.6194 109.0555 111.2058 111.3623 108.0367 109.5492 107.559 120.239 119.8194 119.9404 120.0899 119.8007 120.1094 121.2277 112.7829 125.9727 -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 = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0007|-DE/DX = 0.0009|-DE/DX = -0.0003|-DE/DX = 0.0002|-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 = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-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 = 0.0002|-DE/DX = -0.0002 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 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 24 24 9 9 16 16 6 6 16 16 7 7 10 10 6 6 10 10 6 6 7 7 4 4 5 5 5 5 15 15 5 5 8 8 7 7 12 12 7 7 7 9 9 9 5 5 17 17 6 6 18 18 10 10 22 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 15 15 6 6 6 6 9 9 9 9 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 8 8 8 8 15 15 15 15 9 9 9 9 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 3 7 5 11 5 11 1 8 1 8 4 11 4 11 8 15 8 15 13 17 13 17 14 18 14 18 9 12 9 12 2 3 2 3 1 4 1 4 19 20 21 19 20 21 14 22 14 22 13 23 13 23 11 23 11 1.5617 -179.8383 -0.0537 179.7277 179.7096 -0.509 179.8001 -0.6599 0.0273 179.5673 0.9932 -178.7865 -179.9678 0.2524 -1.2463 -178.7709 179.7828 2.2582 -0.38 178.3711 178.5916 -2.6572 -179.7958 0.1777 -0.0201 179.9535 0.5309 -177.7369 177.9794 -0.2884 -130.0513 48.4693 52.3796 -129.0998 179.9209 0.4028 -1.633 178.849 -174.9866 65.9757 -53.9734 6.6709 -112.3668 127.6841 0.2761 179.8744 -178.4721 1.1262 -0.0941 179.99 179.9326 0.0167 -0.032 179.8836 -179.6299 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-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 = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.12259999999992 AuxInfo=1/0/N:12,13,14,10,11,8,5,6,7,9,15,4,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,15.1/rA:24O1OO1NC3C3C3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;;s4s5;s5;s7;s1s4s8;s5;s6;s8;s10;s11s13;s2s3s7;s4;s10;s11;s12;s12;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.241535 0.000000 5.839359 2.235661 0.000000 2.257849 4.962748 5.139143 0.000000 4.101279 3.453692 3.144694 2.440637 0.000000 3.563721 4.638739 4.502010 1.409244 1.417729 0.000000 3.608439 2.358977 2.446698 2.802573 1.454214 2.467593 0.000000 2.417831 2.952302 3.467407 2.469005 2.462840 2.856080 1.357717 0.000000 1.217116 4.345379 4.796721 1.420484 2.887283 2.491504 2.470720 1.488828 0.000000 5.514426 3.875525 3.131937 3.721231 1.415474 2.431650 2.525624 3.764464 4.301882 0.000000 4.703133 5.828952 5.521235 2.446146 2.465465 1.417887 3.778579 4.273947 3.771666 2.813709 0.000000 2.866603 3.013017 3.859323 3.796012 3.856180 4.339359 2.515967 1.485793 2.511928 5.041154 5.756737 0.000000 6.286632 5.211090 4.444033 4.204444 2.434259 2.795284 3.784682 4.897018 5.124548 1.384641 2.427171 6.270864 0.000000 5.945148 6.052768 5.487285 3.704136 2.821188 2.418063 4.274407 5.100668 4.908878 2.425132 1.384002 6.570880 1.410908 0.000000 4.890959 1.376114 1.207431 4.293937 2.513686 3.810860 1.492210 2.476870 3.852163 2.914930 4.979061 2.957996 4.299436 5.161540 0.000000 2.461995 5.957089 6.150040 1.024483 3.363920 2.107220 3.826972 3.396828 2.100172 4.535089 2.634164 4.606005 4.787952 4.009671 5.318399 0.000000 6.165254 3.470873 2.462804 4.607839 2.173001 3.424953 2.764436 4.115701 4.952556 1.093579 3.907108 5.176984 2.148756 3.415633 2.549216 5.494610 0.000000 4.810841 6.749037 6.535674 2.679604 3.449087 2.177843 4.644365 4.907579 4.099235 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13241 0.85926 0.96865 0.83903 1.25413 1.12756 1.03593 0.37705 0.25306 0.36998 1.13232 0.85942 0.95209 0.87801 1.18075 1.11460 1.16725 0.40836 0.33594 0.37935 1.13246 0.85920 0.97402 0.84705 1.11298 1.15328 1.14118 0.38345 0.28092 0.30745 1.15919 0.83104 0.82733 0.76566 0.98007 0.98337 1.14495 0.11943 0.17517 0.46584 1.17424 0.81380 0.74879 0.45271 0.90861 0.91880 0.81974 -0.12619 -0.16402 0.22623 1.17435 0.81385 0.76297 0.33421 0.91588 0.86915 0.79868 -0.08475 -0.04743 0.18668 1.17427 0.81375 0.75551 0.40009 0.92761 0.90244 0.80699 -0.12911 -0.09407 0.20816 1.17436 0.81382 0.75470 0.45195 0.93212 0.90000 0.76474 -0.06817 -0.06927 0.21401 1.17445 0.81392 0.79014 0.20478 0.83410 0.92365 0.76755 0.18248 0.14351 0.16648 1.17434 0.81396 0.75250 0.56062 0.93460 0.94178 0.75546 0.03718 0.15640 0.22730 1.17430 0.81409 0.74743 0.52432 0.90464 0.94479 0.79952 0.06069 0.16568 0.25745 1.17411 0.81431 0.71865 0.74487 0.86479 0.96581 0.93329 0.14954 0.25686 0.21785 1.17435 0.81411 0.75090 0.53122 0.93154 0.92887 0.77211 0.05306 0.07643 0.24639 1.17440 0.81411 0.75724 0.52973 0.94892 0.91962 0.74742 0.12801 -0.03739 0.23186 1.17454 0.81371 0.80390 0.28365 0.76615 0.92008 0.79326 0.16879 0.16330 0.08765 0.48798 0.18241 0.51467 0.23290 0.51748 0.24441 0.50310 0.22016 0.50749 0.25107 0.50477 0.23307 0.51774 0.24619 0.51728 0.24734 0.46957 0.14695 2.2186 1.5896 1.0219 2.9144 -73.7610 -86.8684 -91.6842 -13.0743 -1.2470 5.7859 10.3435 -2.7639 -7.5797 -13.0743 -1.2470 5.7859 16.2908 38.1696 -7.7406 31.5356 25.6053 -0.8349 -7.5028 -5.1121 19.3420 -13.2522 -1942.4077 -1504.5142 -173.6857 -65.7817 28.5740 -183.4584 102.4195 44.9588 28.4201 -559.3706 -417.2431 -288.8184 26.2950 -26.6184 -1.1839 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.12259999999992 AuxInfo=1/0/N:12,13,14,10,11,8,5,6,7,9,15,4,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,15.1/rA:24O1OO1NC3C3C3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;;s4s5;s5;s7;s1s4s8;s5;s6;s8;s10;s11s13;s2s3s7;s4;s10;s11;s12;s12;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.281454 0.000000 5.949468 2.313614 0.000000 2.320869 5.031022 5.102558 0.000000 4.180839 3.593770 3.074827 2.431769 0.000000 3.629884 4.782528 4.453118 1.395785 1.433090 0.000000 3.672520 2.419103 2.458745 2.786324 1.465472 2.483087 0.000000 2.441985 2.964418 3.561359 2.449056 2.502023 2.878608 1.392605 0.000000 1.272396 4.388253 4.848587 1.405747 2.910180 2.496634 2.490652 1.487184 0.000000 5.604493 4.065684 3.032450 3.719915 1.426562 2.448673 2.557191 3.823902 4.335299 0.000000 4.760185 6.006644 5.452110 2.442929 2.484074 1.419784 3.799566 4.298046 3.771607 2.831939 0.000000 2.856566 2.967584 4.053083 3.797077 3.925508 4.386121 2.582256 1.511650 2.526423 5.138439 5.804244 0.000000 6.383270 5.436388 4.353954 4.215909 2.464343 2.820174 3.832049 4.965807 5.163184 1.403961 2.447576 6.376295 0.000000 6.030581 6.274996 5.409810 3.719369 2.855687 2.441896 4.319328 5.157794 4.937256 2.449487 1.403871 6.657829 1.421050 0.000000 4.953502 1.400451 1.253518 4.288781 2.535794 3.841401 1.503390 2.514428 3.880142 2.964117 5.019662 3.032833 4.368066 5.227240 0.000000 2.476787 6.025519 6.111717 1.025120 3.361811 2.097281 3.810909 3.361670 2.056818 4.541295 2.635808 4.579668 4.806564 4.031060 5.313614 0.000000 6.259868 3.661325 2.359977 4.606429 2.181115 3.442148 2.800360 4.184957 4.993327 1.092851 3.924537 5.291636 2.163438 3.437194 2.608329 5.499473 0.000000 4.846521 6.920706 6.476395 2.679971 3.472167 2.181548 4.664120 4.919462 4.085703 3.928464 1.096555 6.381288 3.446390 2.177486 5.984183 2.431835 5.021054 0.000000 2.320123 3.993512 5.132977 3.917636 4.639830 4.804878 3.449695 2.141167 2.517856 5.957573 6.182485 1.101174 7.100753 7.197626 4.103369 4.501215 6.234581 6.593715 0.000000 3.541709 3.208235 3.855123 4.416201 4.322748 4.903612 2.965820 2.172237 3.221062 5.423592 6.302351 1.106239 6.699573 7.075890 3.109749 5.209608 5.459438 6.921979 1.786253 0.000000 3.685025 2.390253 4.051308 4.498494 4.298150 4.938612 2.894106 2.170957 3.317458 5.367817 6.340599 1.101986 6.664150 7.081003 2.960981 5.318753 5.373291 6.987388 1.799739 1.781485 0.000000 7.465510 6.037951 4.786067 5.310415 3.452718 3.914679 4.720502 5.941870 6.234876 2.167333 3.437179 7.298325 1.094515 2.184011 5.005398 5.885933 2.487856 4.349525 8.082367 7.566969 7.515820 0.000000 6.926277 7.337396 6.416462 4.606583 3.950848 3.435150 5.414371 6.224410 5.901509 3.440342 2.167591 7.730269 2.186370 1.095169 6.297016 4.743903 4.339041 2.506674 8.232129 8.151145 8.162085 2.516720 0.000000 6.226142 0.996962 2.373841 5.975874 4.361185 5.641160 3.275996 3.894942 5.346863 4.602611 6.808929 3.752023 5.960519 6.940661 1.962464 6.981588 3.985478 7.768997 4.783668 3.791661 3.110568 6.424704 7.978661 0.000000 0.7864398 0.5938212 0.3513125 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= 165 165 165 165 165 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5886 NPrTT= 30723 LenC2= 5468 LenP2D= 18966. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 5.86D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 165 165 165 165 165 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -703.814486923440 -703.902408956233 -0.087922032793 -703.974437847081 -0.072028890849 -703.527523047643 0.446914799438 -704.111819599696 -0.584296552053 -704.138718349547 -0.026898749851 -704.141548017049 -0.002829667502 -704.141856240601 -0.000308223552 -704.141886552581 -0.000030311979 -704.141893385558 -0.000006832978 -704.142002224794 -0.000108839236 -704.142002185193 0.000000039601 -704.142002495681 -0.000000310488 -704.142002581097 -0.000000085416 -704.142002596266 -0.000000015169 -704.142002596733 -0.000000000468 -704.142002596907 -0.000000000174 -704.142002596928 -0.000000000020 -704.142002596916 0.000000000012 -704.142002597 19 7.015566081856e+02 -3.544549379126e+03 1.188876954250e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288912. IVT= 105286 IEndB= 105286 NGot= 939524096 MDV= 838648505 LenX= 838648505 LenY= 838619840 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.72876239e-01 6.25393834e-01 4.02053176e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.049319754 -0.059317132 0.002863041 -0.012950287 -0.000765947 0.027224900 0.015439365 0.041493377 -0.055380383 0.004876613 0.026233819 -0.000845227 -0.004670914 0.002259286 -0.001954178 0.000745349 -0.019949477 0.000478718 0.018723660 0.012619056 -0.002821997 -0.005800599 -0.022720003 0.002881690 0.047366087 0.042489957 -0.002432028 -0.008959850 0.008185165 0.000216945 -0.008851163 -0.007032864 0.000736051 -0.019731822 -0.002505222 0.005135462 0.011508751 0.005654152 -0.000176834 0.013210701 0.005449099 -0.000500816 -0.010834241 -0.029864211 0.035302119 -0.003548295 -0.000344722 -0.000023192 -0.000005410 0.000111509 -0.000171282 0.001287510 -0.005347908 0.000231719 0.004804777 -0.000378584 -0.001751769 -0.001351597 0.001721417 -0.003725919 0.001185622 0.001442495 -0.001157167 0.001893024 0.003075500 -0.000268385 0.002796974 -0.000907449 -0.000028727 0.002185501 -0.001601312 -0.003832739 0.059317132 0.017331505 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -704.153526783317 -704.154243620954 -0.000716837637 -704.154234595870 0.000009025084 -704.154247876249 -0.000013280379 -704.154248408226 -0.000000531977 -704.154322013288 -0.000073605062 -704.154322209115 -0.000000195828 -704.154322138001 0.000000071115 -704.154322293946 -0.000000155945 -704.154322304191 -0.000000010245 -704.154322305252 -0.000000001061 -704.154322305307 -0.000000000054 -704.154322305326 -0.000000000019 -704.154322305325 0.000000000001 -704.154322305 14 7.008448102237e+02 -3.524721813737e+03 1.179386546420e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288912. IVT= 105286 IEndB= 105286 NGot= 939524096 MDV= 838648505 LenX= 838648505 LenY= 838619840 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= 14196 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 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 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 V V V V V V V V V V V V V V V V V V V -18.827695 -18.785922 -18.740509 -14.061245 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1.414712 2.422267 1.273083 2.399249 1.730417 1.849252 1.871101 1.627342 1.906076 1.758582 1.750746 1.297617 1.373110 1.592369 1.743216 2.077409 1.307101 1.263165 1.444233 1.724273 1.589251 1.506820 1.713269 1.226886 1.236838 1.371525 1.415086 1.399491 1.473590 1.643177 1.420027 1.696602 1.352017 1.583815 1.564617 1.792646 1.375603 2.042164 2.453206 1.684053 1.454233 1.830854 2.098989 1.533174 2.013123 1.734419 2.015926 1.859573 1.661941 1.872346 2.126352 2.045699 1.838994 2.496695 1.766356 2.042058 2.725132 2.051359 1.966250 1.920198 2.885279 2.470399 2.239094 2.523000 2.571586 2.088640 3.053183 2.052764 2.630521 2.778332 2.649087 2.483308 2.658019 2.637522 2.847168 2.756948 2.493854 2.706259 2.772462 2.449237 2.719661 2.596301 2.853109 2.745635 2.946858 2.986191 2.922504 2.847257 2.785228 2.740590 2.721337 2.726879 2.939158 2.751562 2.620065 3.041921 2.782454 3.009115 2.652880 2.735567 3.706338 3.127430 4.703899 5.239609 5.235089 57.412889 57.409323 57.399426 57.398893 57.402759 57.405468 57.397600 57.398309 57.398550 57.392512 57.385984 80.073085 105.855923 105.841890 105.842832 7.008448102237D+02 PT1996.900S 2018-01-20T11:26:02.000+01:00 Mulliken charges: 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 O O O N C C C C C C C C C C C H H H H H H H H H -0.217061 -0.408092 -0.191982 -0.452050 0.227305 0.276416 0.234364 0.131756 -0.001060 -0.354125 -0.392917 -0.840066 -0.278967 -0.213919 0.024969 0.329611 0.252429 0.238103 0.276744 0.241447 0.262160 0.236074 0.235380 0.383479 0.00000 -10.01313 -9.97787 -9.95593 -9.94784 -9.94405 -9.92791 -9.92757 -9.92227 -9.91905 -9.89070 -1.03538 -0.95864 -0.95367 -0.88695 -0.79503 -0.77231 -0.70541 -0.69435 -0.65896 -0.63278 -0.58409 -0.57133 -0.56431 -0.51186 -0.49545 -0.47533 -0.46681 -0.43291 -0.42463 -0.41219 -0.40910 -0.40641 -0.39224 -0.37260 -0.36543 -0.36351 -0.35819 -0.34339 -0.33512 -0.32645 -0.32382 -0.29254 -0.29042 -0.28262 -0.25121 -0.22876 -0.21493 -0.20581 -0.11066 -0.06896 -0.05148 -0.02814 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.82769 -18.78592 -18.74051 -14.06124 -10.05876 -10.01313 -9.97787 -9.95593 -9.94784 -9.94405 -9.92791 -9.92757 -9.92227 -9.91905 -9.89070 -1.03538 -0.95864 -0.95367 -0.88695 -0.79503 -0.77231 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13252 0.85918 0.97242 0.86324 1.22727 1.10815 1.03856 0.38765 0.28141 0.38759 1.13239 0.85935 0.95585 0.89364 1.15389 1.11041 1.17605 0.38156 0.33132 0.41181 1.13255 0.85913 0.97690 0.87011 1.13739 1.14858 1.08346 0.39876 0.30250 0.31793 1.15916 0.83106 0.82819 0.75351 0.98505 0.99369 1.14103 0.10312 0.17009 0.45624 1.17428 0.81382 0.74772 0.47041 0.90200 0.91227 0.81276 -0.14117 -0.15779 0.22627 1.17435 0.81388 0.76312 0.33505 0.91293 0.86873 0.80096 -0.09250 -0.04201 0.18804 1.17432 0.81381 0.75167 0.45310 0.91609 0.89020 0.80240 -0.12960 -0.08322 0.21854 1.17443 0.81383 0.75545 0.47900 0.92497 0.89205 0.74385 -0.07486 -0.07567 0.21642 1.17449 0.81397 0.78698 0.23871 0.82902 0.91166 0.76174 0.19208 0.13420 0.17990 1.17437 0.81398 0.75295 0.57361 0.92390 0.94412 0.74681 0.03318 0.15876 0.22844 1.17432 0.81411 0.74646 0.53795 0.89820 0.93848 0.79797 0.05645 0.15873 0.25998 1.17414 0.81431 0.71991 0.74531 0.84769 0.97167 0.93048 0.14683 0.24920 0.21432 1.17438 0.81413 0.75140 0.54131 0.92386 0.92427 0.76574 0.05641 0.07121 0.25017 1.17443 0.81413 0.75733 0.54184 0.94389 0.91229 0.74223 0.12511 -0.03105 0.23572 1.17464 0.81375 0.80173 0.32041 0.75939 0.90489 0.76910 0.15302 0.15530 0.09732 0.48774 0.17828 0.51286 0.22565 0.51368 0.25228 0.50332 0.21569 0.50555 0.26251 0.50429 0.23098 0.51498 0.25090 0.51498 0.25057 0.47131 0.14405 Mulliken charges: 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 O O O N C C C C C C C C C C C H H H H H H H H H -0.258006 -0.406269 -0.227298 -0.421137 0.239428 0.277449 0.192673 0.150532 -0.022757 -0.350124 -0.382645 -0.813868 -0.272884 -0.215930 0.050446 0.333979 0.261497 0.234036 0.280987 0.231948 0.264727 0.234117 0.234454 0.384644 0.00000 9.34623307e-01 6.65771109e-01 3.34168559e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3756 1.6922 0.8494 3.0378 -73.5412 -88.2293 -92.0495 -14.4749 -0.4937 5.6059 11.0655 -3.6226 -7.4429 -14.4749 -0.4937 5.6059 18.8855 38.0931 -9.3093 30.3584 29.9412 -4.2799 -7.4991 -5.9574 15.4024 -10.4125 -1996.8880 -1555.4372 -165.1330 -83.0090 43.3472 -204.2818 103.2346 58.3286 28.8008 -564.0111 -431.2222 -298.1515 23.2847 -13.1669 -1.7285 0 -704.1543223 6.289E-9 2.399E-4 8.226916,-2.6933246,-5.5335914,-10.7617458,-0.3670637,4.1678746 C01 [X(C11H9N1O3)] 0.9346233 0.6657711 0.3341686 @ 0.000256066 -0.000015988 -0.000036529 0.000330998 0.000049261 -0.000247088 -0.000029855 -0.000452564 0.000443740 -0.000231631 -0.000167040 -0.000013741 -0.000063594 0.000151580 -0.000043005 0.000077760 -0.000074084 -0.000016417 0.000219377 -0.000387580 0.000178453 0.000246840 -0.000304804 -0.000093286 0.000133401 0.000476667 0.000106003 -0.000046874 -0.000100207 -0.000012887 0.000054746 0.000115776 -0.000001438 -0.000634460 0.000405472 0.001102990 -0.000096921 -0.000044950 0.000004436 -0.000181114 0.000020233 -0.000013771 -0.000330244 0.000039105 -0.000330533 0.000016200 -0.000000357 0.000018128 0.000068165 0.000038671 -0.000002265 -0.000009614 0.000065526 -0.000004404 0.000253802 -0.000007615 -0.000447572 -0.000054664 0.000364834 -0.000234331 0.000194021 -0.000146977 -0.000331136 -0.000020268 -0.000042224 -0.000011850 -0.000038611 0.000004291 0.000008085 -0.000113526 0.000012974 -0.000021579 194.12259999999992 AuxInfo=1/0/N:12,13,14,10,11,8,5,6,7,9,15,4,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,15.1/rA:24O1OO1NC3C3C3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;;s4s5;s5;s7;s1s4s8;s5;s6;s8;s10;s11s13;s2s3s7;s4;s10;s11;s12;s12;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000243736 EM64L-G09RevD.01 20-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C11H9NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 194.12259999999992 0 1 AuxInfo=1/0/N:12,13,14,10,11,8,5,6,7,9,15,4,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,15.1/rA:24O1OO1NC3C3C3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;;s4s5;s5;s7;s1s4s8;s5;s6;s8;s10;s11s13;s2s3s7;s4;s10;s11;s12;s12;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28726.inp" -scrdir="/scratch/" chk=000243736-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 000243736 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.001093 0.000244 0.175600 0.035252 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.256751e-04 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 940.3361171966 168 396 168 53 53 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 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.12259999999992 AuxInfo=1/0/N:12,13,14,10,11,8,5,6,7,9,15,4,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,15.1/rA:24O1OO1NC3C3C3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;;s4s5;s5;s7;s1s4s8;s5;s6;s8;s10;s11s13;s2s3s7;s4;s10;s11;s12;s12;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.281455 0.000000 5.949468 2.313614 0.000000 2.320869 5.031023 5.102558 0.000000 4.180839 3.593770 3.074827 2.431769 0.000000 3.629883 4.782529 4.453118 1.395785 1.433091 0.000000 3.672521 2.419104 2.458745 2.786324 1.465472 2.483087 0.000000 2.441985 2.964419 3.561360 2.449056 2.502023 2.878608 1.392606 0.000000 1.272396 4.388253 4.848587 1.405748 2.910180 2.496633 2.490651 1.487184 0.000000 5.604494 4.065685 3.032450 3.719915 1.426562 2.448674 2.557191 3.823903 4.335299 0.000000 4.760185 6.006645 5.452110 2.442928 2.484075 1.419784 3.799566 4.298046 3.771607 2.831939 0.000000 2.856567 2.967584 4.053082 3.797078 3.925507 4.386121 2.582256 1.511650 2.526422 5.138439 5.804244 0.000000 6.383270 5.436389 4.353954 4.215909 2.464343 2.820175 3.832048 4.965808 5.163183 1.403961 2.447575 6.376295 0.000000 6.030580 6.274996 5.409809 3.719368 2.855686 2.441896 4.319327 5.157793 4.937256 2.449487 1.403871 6.657828 1.421050 0.000000 4.953503 1.400452 1.253518 4.288781 2.535793 3.841401 1.503390 2.514429 3.880142 2.964116 5.019662 3.032833 4.368066 5.227239 0.000000 2.476787 6.025520 6.111717 1.025120 3.361812 2.097281 3.810909 3.361670 2.056818 4.541296 2.635809 4.579669 4.806564 4.031060 5.313615 0.000000 6.259868 3.661326 2.359977 4.606429 2.181114 3.442148 2.800360 4.184957 4.993327 1.092850 3.924537 5.291635 2.163438 3.437193 2.608329 5.499474 0.000000 4.846521 6.920707 6.476394 2.679971 3.472167 2.181548 4.664119 4.919462 4.085704 3.928464 1.096555 6.381289 3.446389 2.177485 5.984183 2.431835 5.021053 0.000000 2.320124 3.993513 5.132977 3.917636 4.639830 4.804878 3.449695 2.141166 2.517856 5.957574 6.182485 1.101175 7.100753 7.197626 4.103370 4.501215 6.234581 6.593716 0.000000 3.541709 3.208235 3.855123 4.416201 4.322748 4.903611 2.965820 2.172237 3.221061 5.423592 6.302350 1.106238 6.699573 7.075889 3.109749 5.209608 5.459438 6.921979 1.786252 0.000000 3.685026 2.390253 4.051307 4.498494 4.298150 4.938611 2.894106 2.170957 3.317458 5.367817 6.340598 1.101986 6.664149 7.081003 2.960981 5.318753 5.373290 6.987388 1.799739 1.781485 0.000000 7.465511 6.037952 4.786067 5.310415 3.452718 3.914680 4.720502 5.941870 6.234876 2.167333 3.437179 7.298325 1.094515 2.184010 5.005398 5.885933 2.487856 4.349525 8.082368 7.566969 7.515820 0.000000 6.926276 7.337397 6.416462 4.606583 3.950848 3.435150 5.414371 6.224409 5.901509 3.440342 2.167591 7.730268 2.186370 1.095169 6.297016 4.743903 4.339040 2.506673 8.232129 8.151144 8.162084 2.516720 0.000000 6.226142 0.996961 2.373841 5.975874 4.361185 5.641160 3.275996 3.894942 5.346862 4.602610 6.808928 3.752022 5.960519 6.940660 1.962463 6.981588 3.985478 7.768997 4.783668 3.791661 3.110568 6.424704 7.978661 0.000000 C11H9NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.12259999999992 AuxInfo=1/0/N:12,13,14,10,11,8,5,6,7,9,15,4,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,15.1/rA:24O1OO1NC3C3C3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;;s4s5;s5;s7;s1s4s8;s5;s6;s8;s10;s11s13;s2s3s7;s4;s10;s11;s12;s12;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.7864398 0.5938212 0.3513125 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= 5886 NPrTT= 30723 LenC2= 5468 LenP2D= 18966. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 5.86D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 165 165 165 165 165 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -703.825477614914 -703.889202514437 -0.063724899524 -703.934140480888 -0.044937966451 -703.476780271828 0.457360209060 -704.130147453471 -0.653367181643 -704.137913143882 -0.007765690411 -704.152137453150 -0.014224309268 -704.154162813452 -0.002025360302 -704.154258616017 -0.000095802564 -704.154271381236 -0.000012765220 -704.154333584439 -0.000062203203 -704.154333167704 0.000000416736 -704.154333866570 -0.000000698866 -704.154333883040 -0.000000016470 -704.154333944859 -0.000000061818 -704.154333947082 -0.000000002223 -704.154333947282 -0.000000000200 -704.154333947316 -0.000000000034 -704.154333947328 -0.000000000012 -704.154333947 19 7.008447726923e+02 -3.524721754342e+03 1.179386530506e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289188. IVT= 105562 IEndB= 105562 NGot= 939524096 MDV= 838648229 LenX= 838648229 LenY= 838619564 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= 14196 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103190878. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 8.13D-15 1.33D-09 XBig12= 6.38D+02 1.71D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 8.13D-15 1.33D-09 XBig12= 1.64D+02 1.85D+00. 72 vectors produced by pass 2 Test12= 8.13D-15 1.33D-09 XBig12= 6.13D-01 9.84D-02. 72 vectors produced by pass 3 Test12= 8.13D-15 1.33D-09 XBig12= 3.41D-04 1.53D-03. 58 vectors produced by pass 4 Test12= 8.13D-15 1.33D-09 XBig12= 7.04D-08 2.74D-05. 13 vectors produced by pass 5 Test12= 8.13D-15 1.33D-09 XBig12= 7.21D-12 2.46D-07. 3 vectors produced by pass 6 Test12= 8.13D-15 1.33D-09 XBig12= 1.43D-15 3.80D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 362 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 197.938 19.868 160.222 0.135 1.192 64.209 418.149 99.229 369.358 6.510 12.509 112.513 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1159.400S 2018-01-20T11:31:00.000+01:00 -18.82769 -18.78592 -18.74051 -14.06125 -10.05876 -10.01313 -9.97787 -9.95593 -9.94784 -9.94405 -9.92791 -9.92757 -9.92227 -9.91905 -9.89070 -1.03538 -0.95864 -0.95367 -0.88696 -0.79503 -0.77232 -0.70541 -0.69435 -0.65896 -0.63278 -0.58409 -0.57133 -0.56431 -0.51187 -0.49545 -0.47533 -0.46681 -0.43291 -0.42463 -0.41219 -0.40910 -0.40641 -0.39224 -0.37260 -0.36543 -0.36351 -0.35818 -0.34339 -0.33512 -0.32645 -0.32382 -0.29254 -0.29041 -0.28262 -0.25121 -0.22875 -0.21493 -0.20581 -0.11066 -0.06896 -0.05148 -0.02814 0.02425 0.03449 0.05193 0.08440 0.10499 0.10831 0.11500 0.12084 0.12279 0.14491 0.14960 0.16011 0.17059 0.18646 0.18952 0.19324 0.19961 0.21316 0.22117 0.23129 0.23861 0.24526 0.25258 0.26383 0.27532 0.28208 0.28815 0.30047 0.30515 0.31651 0.32257 0.32799 0.34540 0.35318 0.36110 0.36622 0.37186 0.37726 0.39214 0.39552 0.41034 0.41354 0.42085 0.43533 0.44278 0.45454 0.47840 0.48071 0.50102 0.50874 0.51728 0.51913 0.54874 0.57055 0.58424 0.59764 0.60642 0.61696 0.64136 0.65624 0.67880 0.68904 0.70535 0.75102 0.76826 0.80119 0.80275 0.80882 0.81744 0.85025 0.86005 0.87440 0.88836 0.92438 0.92767 0.95293 0.97359 0.98572 1.00497 1.02132 1.06756 1.10300 1.12140 1.12381 1.13282 1.14909 1.18693 1.20873 1.24689 1.28488 1.30905 1.40456 1.45751 1.55706 1.67723 1.71074 22.24068 22.46141 22.49183 22.53952 22.56577 22.58410 22.63206 22.66190 22.66851 22.74730 22.77805 31.48110 41.42832 41.52088 41.56840 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O N C C C C C C C C C C C H H H H H H H H H -0.258017 -0.406269 -0.227312 -0.421175 0.239432 0.277410 0.192677 0.150551 -0.022726 -0.350105 -0.382635 -0.813837 -0.272894 -0.215933 0.050468 0.333984 0.261486 0.234037 0.280972 0.231951 0.264717 0.234117 0.234456 0.384646 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O N C C C C C C C C C C C -0.258017 -0.021623 -0.227312 -0.087191 0.239432 0.277410 0.192677 0.150551 -0.022726 -0.088619 -0.148598 -0.036198 -0.038778 0.018523 0.050468 0.00000 -8.97879360e-01 -6.74612827e-01 4.08854738e-01 1.97938066e+02 1.98678337e+01 1.60221740e+02 1.35451708e-01 1.19153321e+00 6.42094435e+01 -79.9718 -3.1075 0.0003 0.0007 0.0008 4.1697 7.7414 59.9917 75.7898 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 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|A|A|A|A|A|A|A|A|A|A|A|A -79.9551 59.9693 75.7867 99.5560 128.0200 184.3102 240.3621 273.2112 300.8730 346.6994 347.8985 372.2345 425.8257 444.9519 455.3255 505.0756 545.7091 591.8611 618.9870 638.3694 655.8292 680.1113 689.9850 725.2133 747.5610 775.7306 780.6651 831.1229 864.0987 878.3835 940.1476 948.5003 984.7924 1031.9876 1042.4926 1047.5526 1078.6848 1124.3337 1171.1554 1181.4136 1249.5557 1257.5280 1279.5202 1290.2536 1367.9724 1390.3184 1398.7262 1410.9842 1461.5326 1466.8599 1479.4077 1494.4524 1546.8125 1593.2196 1611.2375 1623.4621 1635.5371 2992.7930 3080.8835 3116.9842 3126.5508 3146.1121 3163.6723 3181.6773 3498.4635 3510.4922 1.1276 6.8046 4.5210 4.6501 5.6285 5.9941 4.7964 4.9038 4.4953 5.8892 3.9074 5.5903 5.7526 4.6001 4.5856 3.2766 3.1955 4.3006 1.8669 3.0540 5.8104 5.2746 1.8667 4.7056 2.0998 1.7440 2.8506 4.2197 1.5687 4.2271 6.4622 1.4194 1.3291 2.4086 1.5418 2.1305 2.1559 2.1275 1.7846 1.2337 2.5562 2.4158 2.4486 1.9427 3.4610 1.7990 1.5520 3.8375 3.1915 1.1142 1.0797 2.6507 7.6091 6.4860 6.1032 5.4072 8.9132 1.0400 1.0927 1.1000 1.0881 1.0898 1.0953 1.0974 1.0638 1.0764 0.0042 0.0144 0.0153 0.0272 0.0544 0.1200 0.1633 0.2157 0.2398 0.4171 0.2786 0.4564 0.6146 0.5366 0.5601 0.4925 0.5607 0.8876 0.4214 0.7333 1.4724 1.4375 0.5236 1.4581 0.6914 0.6183 1.0236 1.7174 0.6901 1.9216 3.3653 0.7524 0.7594 1.5114 0.9873 1.3774 1.4780 1.5846 1.4422 1.0145 2.3515 2.2508 2.3619 1.9055 3.8160 2.0488 1.7890 4.5013 4.0167 1.4126 1.3922 3.4880 10.7266 9.7001 9.3352 8.3967 14.0477 5.4880 6.1110 6.2969 6.2668 6.3554 6.4590 6.5455 7.6713 7.8158 0.5697 3.4783 0.2252 3.0215 0.2273 2.2205 5.8455 0.0905 0.4639 3.0914 9.8973 0.8372 9.6077 5.8152 5.9819 6.3292 14.0708 52.7290 73.4679 48.8388 17.9241 1.9013 4.9895 11.1200 0.3767 157.5488 17.4821 2.1171 6.2522 16.8586 40.9240 3.5939 0.7507 57.4377 7.6216 52.6275 140.7356 15.0384 53.4253 2.9296 1.2579 14.7445 23.0682 27.4784 17.5781 33.2597 38.4215 11.7222 10.2589 11.0042 19.2925 22.9699 24.7763 18.1129 267.2916 256.4556 131.2869 13.9212 8.4628 2.1317 4.7960 9.8932 16.6303 10.9202 36.4580 34.3627 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.01 -0.04 -0.04 0.04 0.01 0.01 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.02 -0.03 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 0.02 0.00 0.00 -0.02 0.02 -0.02 0.48 -0.05 0.58 -0.29 0.03 -0.42 -0.40 0.01 -0.01 0.01 0.00 -0.01 -0.01 -0.06 -0.05 0.04 0.01 0.00 -0.10 -0.32 -0.06 0.29 0.28 0.12 -0.26 0.00 0.00 0.01 0.00 0.01 -0.02 0.00 0.01 0.03 -0.01 0.02 -0.05 -0.01 0.00 -0.05 0.01 0.00 -0.05 0.02 0.00 -0.04 0.00 -0.01 0.11 0.00 -0.07 -0.02 0.02 -0.02 0.03 0.01 -0.02 0.11 0.01 0.02 -0.03 0.01 0.01 0.04 0.04 0.00 -0.09 -0.01 -0.02 0.17 0.03 -0.06 -0.32 0.02 -0.40 0.13 -0.05 0.18 0.21 0.02 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