Gaussian 09 GINC-KIMIK2068 CBGUSER 000191651 EM64L-G09RevD.01 19-Oct-2017 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 164.14139999999998 0 1 AuxInfo=1/0/N:11,7,8,10,6,9,5,4,3,2,1/CRV:4.3,6.3,9.1,10.1/rA:21SO1O1NNCCCC3C3CHHHHHHHHHH/rB:;;;;s4;s1s6;s1s4;s2s5s6;s3s4;s10;s6;s7;s7;s8;s8;s11;s11;s11;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17810.inp" -scrdir="/scratch/" chk=000191651.chk nprocshared=4 mem=3GB #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 000191651 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 10 11 11 11 7 8 9 10 6 8 10 9 20 21 7 9 12 13 14 15 16 11 17 18 19 1.8201 1.8274 1.2217 1.2178 1.4785 1.4776 1.4171 1.3821 1.0106 1.0088 1.5243 1.5528 1.1291 1.1077 1.1062 1.1119 1.1145 1.4931 1.0984 1.107 1.1034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 6 6 8 9 9 20 4 4 4 7 7 9 1 1 1 6 6 13 1 1 1 4 4 15 2 2 5 3 3 4 10 10 10 17 17 18 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 8 8 10 10 20 21 21 7 9 12 9 12 12 6 13 14 13 14 14 4 15 16 15 16 16 5 6 6 4 11 11 17 18 19 18 19 19 95.7069 116.2319 124.9156 118.8321 119.3479 123.0344 116.485 109.4865 108.6408 109.3355 113.766 109.5541 105.9414 105.8236 109.7571 109.5852 111.5602 113.2952 106.8166 105.8285 109.8297 111.3344 111.3975 110.6155 107.8666 121.1103 119.9932 118.893 117.4947 124.9786 117.5238 112.3544 113.3476 109.9399 107.3351 106.8338 106.6653 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 7 7 7 8 8 8 10 10 10 6 6 6 10 10 10 6 6 8 8 20 20 21 21 4 4 4 9 9 9 12 12 12 4 4 7 7 12 12 3 3 3 4 4 4 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 7 7 7 8 8 8 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 9 9 9 9 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 6 13 14 4 15 16 7 9 12 7 9 12 1 15 16 1 15 16 3 11 3 11 2 6 2 6 1 13 14 1 13 14 1 13 14 2 5 2 5 2 5 17 18 19 17 18 19 20.3504 -100.1562 142.8385 -7.6873 -128.0421 112.553 24.0626 -100.724 144.0903 -154.2658 80.9476 -34.238 -8.2173 111.1095 -128.9259 170.218 -70.4553 49.5093 177.8962 -2.6952 -0.3921 179.0165 5.0073 -175.6672 172.4049 -8.2696 -27.4381 91.8869 -147.5284 94.3169 -146.3581 -25.7733 -147.332 -28.007 92.5777 -101.7358 78.9309 136.0412 -43.292 15.6358 -163.6974 -107.7658 130.3356 11.069 72.8744 -49.0242 -168.2907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 115 126 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 21 21 21 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= 4095 NPrTT= 20360 LenC2= 3903 LenP2D= 13566. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 3.14D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00248 0.00538 0.00694 0.00776 0.00863 0.01488 0.01915 0.02644 0.03597 0.03726 0.04140 0.04626 0.04973 0.05718 0.06050 0.06644 0.07205 0.07381 0.07589 0.10124 0.10702 0.10895 0.11296 0.15103 0.15639 0.16025 0.16053 0.16247 0.16415 0.19440 0.20011 0.22480 0.23956 0.24841 0.24991 0.25041 0.26790 0.27620 0.27785 0.30355 0.30810 0.32130 0.32356 0.32841 0.32893 0.32938 0.33302 0.33475 0.33851 0.33892 0.35151 0.42835 0.45846 0.46426 0.48754 0.89763 0.94939 RFO step: Lambda=-3.74284467D-07. 1 2 3 0.00182973 0.00000197 0.00000000 0.00000178 0.00000058 0.00000058 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 3.59312 3.59313 2.39658 2.39837 2.80373 2.79551 2.64845 2.60174 1.92843 1.94243 2.91399 2.94360 2.08395 2.08023 2.07933 2.08323 2.07859 2.87823 2.09188 2.08602 2.07836 1.58420 2.04132 2.19547 2.04616 2.06848 2.10841 2.10607 1.85383 1.95566 1.90757 2.01079 1.91011 1.82485 1.84247 1.89366 1.88784 1.93827 1.97266 1.92494 1.85841 1.88327 1.93148 1.95750 1.92106 1.91142 2.15354 2.09607 2.03338 2.08418 2.14877 2.05020 1.93512 1.96057 1.88048 1.88400 1.88892 1.91364 0.51339 -1.56543 2.62954 -0.20943 -2.31409 1.87808 0.57089 -1.63891 2.62995 -2.59465 1.47873 -0.53559 -0.17383 1.88240 -2.26809 2.98962 -1.23734 0.89535 -3.12017 0.02984 -0.00259 -3.13577 0.01320 -3.10692 3.13194 0.01182 -0.67663 1.37234 -2.73674 1.49954 -2.73468 -0.56058 -2.73401 -0.68504 1.48907 -1.78891 1.33196 2.37226 -0.79005 0.27518 -2.88713 -1.89122 2.28233 0.17284 1.24162 -0.86801 -2.97751 0.00005 0.00009 0.00015 0.00031 0.00000 0.00003 0.00001 0.00000 0.00003 0.00009 0.00015 -0.00006 0.00003 -0.00005 0.00004 0.00000 -0.00001 0.00011 0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00004 0.00000 -0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00004 0.00000 0.00003 0.00002 -0.00004 0.00001 0.00003 -0.00003 0.00000 0.00007 -0.00002 -0.00005 0.00005 -0.00003 -0.00002 -0.00004 -0.00008 0.00000 0.00005 0.00002 0.00004 -0.00002 0.00002 -0.00003 0.00000 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00003 -0.00003 -0.00001 -0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00008 0.00011 0.00006 0.00013 -0.00001 0.00004 -0.00011 -0.00005 0.00000 0.00004 0.00010 -0.00006 0.00002 -0.00003 0.00000 -0.00001 0.00000 0.00010 0.00000 -0.00001 -0.00002 -0.00008 0.00005 0.00000 -0.00005 0.00000 -0.00011 0.00012 -0.00006 0.00009 0.00006 0.00006 -0.00011 -0.00005 -0.00006 -0.00007 0.00001 -0.00011 0.00005 0.00017 -0.00002 -0.00009 0.00001 0.00004 -0.00001 0.00007 0.00002 -0.00010 0.00006 -0.00002 -0.00010 0.00011 -0.00012 -0.00003 -0.00005 0.00008 0.00002 0.00010 0.00039 0.00058 0.00042 -0.00046 -0.00044 -0.00047 -0.00014 -0.00024 -0.00027 0.00016 0.00007 0.00004 0.00042 0.00032 0.00043 0.00014 0.00004 0.00015 -0.00002 -0.00034 0.00029 -0.00003 -0.00047 0.00018 -0.00003 0.00061 -0.00022 -0.00039 -0.00022 -0.00010 -0.00028 -0.00011 -0.00020 -0.00037 -0.00020 0.00007 -0.00055 0.00003 -0.00059 0.00015 -0.00046 0.00009 0.00010 0.00002 0.00043 0.00043 0.00036 0.00050 0.00054 0.00011 0.00002 -0.00006 -0.00015 0.00014 0.00000 0.00006 0.00012 0.00000 0.00001 0.00001 -0.00010 0.00009 0.00002 -0.00006 0.00008 0.00003 0.00004 -0.00002 0.00016 -0.00031 0.00006 0.00020 -0.00005 -0.00005 0.00010 -0.00001 -0.00027 -0.00011 0.00034 0.00012 -0.00008 0.00006 -0.00016 -0.00016 0.00003 0.00010 0.00011 0.00005 -0.00028 -0.00002 0.00028 -0.00009 0.00005 0.00018 -0.00008 -0.00010 0.00017 0.00006 -0.00023 0.00008 -0.00044 0.00009 0.00009 0.00016 0.00004 -0.00185 -0.00184 -0.00178 0.00313 0.00293 0.00305 0.00275 0.00251 0.00283 0.00042 0.00018 0.00050 -0.00394 -0.00409 -0.00390 -0.00181 -0.00197 -0.00177 0.00115 0.00138 -0.00119 -0.00096 -0.00022 -0.00014 -0.00044 -0.00037 -0.00006 -0.00020 0.00004 -0.00019 -0.00033 -0.00009 0.00002 -0.00013 0.00012 0.00169 0.00163 0.00167 0.00160 0.00137 0.00131 -0.00286 -0.00273 -0.00257 -0.00310 -0.00297 -0.00281 0.00059 0.00066 0.00016 0.00015 -0.00007 -0.00011 0.00002 -0.00005 0.00005 0.00016 0.00011 -0.00005 0.00003 -0.00013 0.00009 0.00001 -0.00007 0.00018 0.00003 0.00002 -0.00004 0.00007 -0.00026 0.00006 0.00015 -0.00005 -0.00016 0.00022 -0.00007 -0.00018 -0.00005 0.00040 0.00002 -0.00013 0.00000 -0.00024 -0.00015 -0.00007 0.00015 0.00027 0.00002 -0.00037 -0.00001 0.00032 -0.00010 0.00012 0.00020 -0.00018 -0.00003 0.00015 -0.00003 -0.00012 -0.00004 -0.00046 0.00005 0.00017 0.00018 0.00014 -0.00146 -0.00126 -0.00136 0.00268 0.00248 0.00257 0.00261 0.00227 0.00256 0.00059 0.00025 0.00054 -0.00352 -0.00378 -0.00347 -0.00167 -0.00193 -0.00162 0.00113 0.00104 -0.00090 -0.00099 -0.00068 0.00003 -0.00047 0.00024 -0.00027 -0.00059 -0.00018 -0.00029 -0.00061 -0.00019 -0.00018 -0.00050 -0.00008 0.00176 0.00107 0.00169 0.00101 0.00153 0.00084 -0.00276 -0.00263 -0.00254 -0.00267 -0.00253 -0.00245 3.59370 3.59379 2.39674 2.39853 2.80366 2.79540 2.64848 2.60168 1.92849 1.94259 2.91410 2.94354 2.08398 2.08010 2.07942 2.08323 2.07852 2.87841 2.09191 2.08604 2.07832 1.58427 2.04106 2.19554 2.04631 2.06843 2.10825 2.10629 1.85376 1.95547 1.90752 2.01119 1.91013 1.82473 1.84247 1.89342 1.88769 1.93820 1.97281 1.92521 1.85843 1.88289 1.93147 1.95782 1.92096 1.91154 2.15374 2.09589 2.03334 2.08433 2.14873 2.05008 1.93507 1.96010 1.88053 1.88417 1.88910 1.91377 0.51193 -1.56669 2.62818 -0.20676 -2.31161 1.88065 0.57350 -1.63664 2.63252 -2.59406 1.47898 -0.53505 -0.17734 1.87863 -2.27156 2.98794 -1.23927 0.89373 -3.11904 0.03088 -0.00349 -3.13676 0.01252 -3.10689 3.13147 0.01207 -0.67690 1.37175 -2.73692 1.49925 -2.73529 -0.56077 -2.73419 -0.68553 1.48898 -1.78715 1.33303 2.37396 -0.78904 0.27671 -2.88629 -1.89399 2.27970 0.17029 1.23895 -0.87055 -2.97996 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000315 0.000047 0.007156 0.001830 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.117657e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 10 11 11 11 7 8 9 10 6 8 10 9 20 21 7 9 12 13 14 15 16 11 17 18 19 1.9014 1.9014 1.2682 1.2692 1.4837 1.4793 1.4015 1.3768 1.0205 1.0279 1.542 1.5577 1.1028 1.1008 1.1003 1.1024 1.0999 1.5231 1.107 1.1039 1.0998 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0003|-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 = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 7 6 6 8 9 9 20 4 4 4 7 7 9 1 1 1 6 6 13 1 1 1 4 4 15 2 2 5 3 3 4 10 10 10 17 17 18 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 8 8 10 10 20 21 21 7 9 12 9 12 12 6 13 14 13 14 14 4 15 16 15 16 16 5 6 6 4 11 11 17 18 19 18 19 19 90.7679 116.959 125.7914 117.2362 118.5152 120.8029 120.6688 106.2167 112.0508 109.296 115.2099 109.4413 104.5564 105.5655 108.4987 108.165 111.0549 113.0252 110.2908 106.4789 107.9033 110.6655 112.1562 110.0685 109.5164 123.389 120.0958 116.5038 119.4148 123.1153 117.468 110.874 112.3321 107.7438 107.9453 108.2272 109.6433 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 D39 D40 D41 D42 D43 D44 D45 D46 8 8 8 7 7 7 8 8 8 10 10 10 6 6 6 10 10 10 6 6 8 8 20 20 21 21 4 4 4 9 9 9 12 12 12 4 4 7 7 12 12 3 3 3 4 4 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 7 7 7 8 8 8 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 9 9 9 9 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 6 13 14 4 15 16 7 9 12 7 9 12 1 15 16 1 15 16 3 11 3 11 2 6 2 6 1 13 14 1 13 14 1 13 14 2 5 2 5 2 5 17 18 19 17 18 29.4152 -89.6927 150.6617 -11.9996 -132.5879 107.6058 32.7097 -93.9028 150.6851 -148.6625 84.7249 -30.6872 -9.9596 107.8538 -129.952 171.2923 -70.8943 51.2999 -178.7726 1.7094 -0.1483 -179.6663 0.7563 -178.0134 179.4472 0.6775 -38.768 78.6293 -156.8038 85.9172 -156.6855 -32.1186 -156.647 -39.2496 85.3172 -102.4971 76.3157 135.9206 -45.2666 15.7667 -165.4206 -108.359 130.7678 9.9028 71.1396 -49.7335 -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|-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 0 164.14139999999998 AuxInfo=1/0/N:11,7,8,10,6,9,5,4,3,2,1/CRV:4.3,6.3,9.1,10.1/rA:21SO1O1NNCCCC3C3CHHHHHHHHHH/rB:;;;;s4;s1s6;s1s4;s2s5s6;s3s4;s10;s6;s7;s7;s8;s8;s11;s11;s11;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.721844 0.000000 4.463336 4.770614 0.000000 2.644957 3.260976 2.254865 0.000000 3.410976 2.268805 4.991043 3.166812 0.000000 2.673766 2.408390 3.638334 1.478456 2.528843 0.000000 1.820053 3.592624 4.655048 2.452108 2.998223 1.524292 0.000000 1.827387 4.426509 2.700384 1.477644 3.572736 2.510080 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122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74102 1.22739 0.97713 1.00859 1.07074 0.84971 1.79675 1.80292 1.79758 0.21106 0.21027 0.21100 0.68060 0.75675 0.69037 0.52217 0.70833 0.51781 1.13243 0.85926 0.96894 0.83741 1.14615 1.09638 1.17283 0.39727 0.21898 0.40671 1.13243 0.85927 0.96966 0.84125 1.18469 1.18068 1.04966 0.34294 0.36383 0.31254 1.15925 0.83104 0.82313 0.68084 0.97846 1.00513 1.08243 0.12672 0.19334 0.27990 1.15912 0.83128 0.82803 0.71915 1.08174 1.00919 1.06011 0.37501 0.19692 0.33488 1.17435 0.81409 0.73273 0.58784 0.83540 0.88550 0.87778 0.03831 0.02443 0.18022 1.17425 0.81417 0.71343 0.82369 0.94162 0.84717 0.89483 0.23897 0.14877 0.18663 1.17432 0.81427 0.72747 0.78728 0.87395 0.83240 0.92980 0.15065 0.14781 0.18324 1.17455 0.81408 0.79582 0.22382 0.78873 0.89595 0.80378 0.11336 0.05725 0.10308 1.17453 0.81416 0.79739 0.19782 0.81918 0.87372 0.80716 0.06797 0.08009 0.11239 1.17413 0.81426 0.72299 0.72694 0.95727 0.89035 0.91767 0.24534 0.16873 0.19532 0.50223 0.22232 0.50944 0.19929 0.50516 0.20140 0.50720 0.20948 0.50357 0.19629 0.50710 0.25804 0.49864 0.20545 0.50448 0.23400 0.49289 0.17432 0.49115 0.18519 3.0267 -0.6896 -0.9614 3.2497 -75.5198 -82.5750 -66.7500 -2.1466 7.2883 3.6079 -0.5715 -7.6267 8.1982 -2.1466 7.2883 3.6079 -8.7072 5.3989 39.1381 -35.1180 27.4232 7.0586 -4.2909 5.2832 29.7169 10.1571 -1192.6807 -1137.4805 -301.3660 73.2719 99.2753 88.5343 51.5798 52.6128 38.6548 -356.4686 -231.1397 -219.6593 39.5422 33.3568 26.6088 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.14139999999998 AuxInfo=1/0/N:11,7,8,10,6,9,5,4,3,2,1/CRV:4.3,6.3,9.1,10.1/rA:21SO1O1NNCCCC3C3CHHHHHHHHHH/rB:;;;;s4;s1s6;s1s4;s2s5s6;s3s4;s10;s6;s7;s7;s8;s8;s11;s11;s11;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.764846 0.000000 4.561359 4.958374 0.000000 2.720201 3.363626 2.306980 0.000000 3.251557 2.329305 5.069680 3.171019 0.000000 2.750756 2.452741 3.701047 1.483671 2.497194 0.000000 1.901395 3.670791 4.658462 2.420114 3.007894 1.542017 0.000000 1.901404 4.478801 2.709982 1.479323 3.492367 2.525814 2.706943 0.000000 3.514066 1.268214 4.467726 2.522491 1.376779 1.557684 2.617320 3.403669 0.000000 4.055244 3.819613 1.269164 1.401501 4.196696 2.568591 3.719502 2.459737 3.378787 0.000000 5.186624 3.489677 2.458200 2.500644 4.691779 2.975659 4.345017 3.852988 3.553453 1.523093 0.000000 3.713050 2.488739 3.969108 2.121020 3.346887 1.102777 2.173920 3.399894 2.122725 2.730821 2.595762 0.000000 2.480986 4.438460 4.825355 2.835322 4.087399 2.193006 1.100812 3.140706 3.530695 3.941496 4.494025 2.406890 0.000000 2.475990 3.712190 5.668286 3.376950 2.940136 2.217175 1.100334 3.650456 2.746271 4.670451 5.139081 2.721758 1.806271 0.000000 2.473729 4.667893 2.864717 2.152610 3.432850 3.195665 3.542334 1.102395 3.634501 2.862885 4.274203 4.139813 4.146377 4.341151 0.000000 2.510255 5.411325 2.577568 2.124844 4.585395 3.311913 3.349183 1.099940 4.399356 2.692795 4.144322 3.995185 3.452853 4.374625 1.798701 0.000000 5.371385 3.897171 3.115966 2.891111 5.202797 3.101290 4.264987 4.255206 3.958386 2.178695 1.106973 2.405421 4.167432 5.044544 4.895896 4.424366 0.000000 5.297777 2.556084 3.246262 2.765938 4.121242 2.808484 4.315627 4.183718 2.919394 2.194553 1.103876 2.415217 4.658061 4.919919 4.497417 4.717865 1.787994 0.000000 6.107249 4.328256 2.558194 3.389302 5.577500 4.045650 5.409790 4.589292 4.508551 2.133178 1.099821 3.691078 5.532216 6.227465 4.872103 4.752194 1.787907 1.801221 0.000000 4.181697 2.567036 5.793649 4.079584 1.020483 3.434317 3.991971 4.398729 2.068420 4.962916 5.335577 4.173305 5.071272 3.790864 4.173028 5.498056 5.923820 4.628536 6.137244 0.000000 2.436011 3.245927 5.047500 3.111019 1.027892 2.648098 2.715729 3.000220 2.097969 4.312641 5.088792 3.667683 3.801030 2.711802 2.927807 4.070485 5.559587 4.711339 5.989393 1.779896 0.000000 1.1260620 0.9094760 0.6020860 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= 136 136 136 136 136 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4095 NPrTT= 20360 LenC2= 3886 LenP2D= 13499. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 3.07D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 136 136 136 136 136 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -891.690697635939 -891.517605862514 0.173091773425 -891.882969236773 -0.365363374259 -891.928418307534 -0.045449070761 -891.961557896078 -0.033139588544 -891.965137062419 -0.003579166341 -891.965450414895 -0.000313352476 -891.965485958816 -0.000035543922 -891.965491629582 -0.000005670766 -891.965400276531 0.000091353051 -891.965400344423 -0.000000067892 -891.965400531676 -0.000000187254 -891.965400683152 -0.000000151475 -891.965400726484 -0.000000043333 -891.965400727503 -0.000000001018 -891.965400727548 -0.000000000046 -891.965400727580 -0.000000000032 -891.965400727569 0.000000000011 -891.965400728 18 8.892052369882e+02 -3.597478357034e+03 1.067843384226e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418556. IVT= 77380 IEndB= 77380 NGot= 402653184 MDV= 356577369 LenX= 356577369 LenY= 356557884 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.19080110e+00 -2.71297973e-01 -3.78232769e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.027385959 -0.030176799 0.016754550 -0.016127017 0.064386723 -0.016679022 -0.051289045 -0.029909091 0.043537276 -0.001983246 0.000493273 -0.008883238 -0.003459518 -0.007062291 0.001013159 -0.005860947 0.017830051 -0.006079080 0.001196357 0.002754605 -0.025197248 -0.024934673 0.003952153 0.008855703 0.018765626 -0.044779909 0.008639102 0.049958838 0.010561480 -0.028341055 -0.004656186 0.022544284 -0.003632172 0.007533733 -0.003293534 0.013353474 -0.001700791 0.001833174 0.003019859 -0.003412405 0.001182762 0.003202350 0.000325547 -0.001091851 -0.004609267 0.004482293 0.006586588 0.000126715 0.000828970 -0.002241641 -0.005305445 0.000630883 -0.003806591 -0.001419171 -0.000282284 -0.004781017 0.001245656 0.001692026 0.010160388 0.001029391 0.000905880 -0.015142760 -0.000631538 0.064386723 0.018305216 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -891.981949985154 -891.981971074919 -0.000021089766 -891.981970920256 0.000000154663 -891.981971144410 -0.000000224154 -891.981971172528 -0.000000028117 -891.981971177823 -0.000000005295 -891.981971177856 -0.000000000033 -891.981971177897 -0.000000000041 -891.981971177903 -0.000000000006 -891.981971178 9 8.886337582207e+02 -3.578731631367e+03 1.058773432573e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418556. IVT= 77380 IEndB= 77380 NGot= 402653184 MDV= 356577369 LenX= 356577369 LenY= 356557884 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 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 -88.109960 -18.749327 -18.738789 -14.052673 -14.032888 -10.019696 -10.009333 -9.981334 -9.975347 -9.960940 -9.899793 -7.710908 -5.734088 -5.729831 -5.719719 -0.962983 -0.954623 -0.881686 -0.839802 -0.752282 -0.720656 -0.674006 -0.615322 -0.578165 -0.561993 -0.528363 -0.509307 -0.455788 -0.447266 -0.435251 -0.414403 -0.408337 -0.392679 -0.379735 -0.365477 -0.363111 -0.355259 -0.354341 -0.338571 -0.316156 -0.310722 -0.244542 -0.237638 -0.224581 -0.207652 -0.206752 -0.052456 -0.033682 -0.029914 -0.001402 0.049112 0.079923 0.081958 0.091652 0.094997 0.110642 0.115609 0.124128 0.140320 0.151287 0.161653 0.164643 0.184285 0.186323 0.195120 0.208509 0.234255 0.240544 0.253968 0.262145 0.264686 0.276206 0.289334 0.309206 0.322868 0.338088 0.344545 0.365559 0.378642 0.387888 0.393655 0.412258 0.424940 0.439396 0.467113 0.483605 0.495176 0.519491 0.528251 0.554898 0.571903 0.602971 0.624382 0.659688 0.669878 0.716277 0.746737 0.764361 0.769469 0.781314 0.806975 0.838061 0.856389 0.883835 0.914680 0.933231 0.980558 0.985464 1.009062 1.014517 1.068972 1.093434 1.108774 1.120839 1.136782 1.175186 1.185995 1.244595 1.284207 1.338940 1.473933 1.641069 1.684549 5.121353 5.145415 5.173117 7.434987 22.367827 22.418642 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74107 1.22731 0.97832 1.00765 1.07353 0.88249 1.79524 1.80377 1.79576 0.21159 0.21051 0.21158 0.65617 0.76184 0.66201 0.53106 0.77619 0.52131 1.13252 0.85919 0.97322 0.85711 1.15149 1.05596 1.16780 0.41746 0.23190 0.42017 1.13253 0.85919 0.97272 0.86663 1.16933 1.16235 1.04246 0.35969 0.38066 0.33196 1.15924 0.83106 0.82409 0.67502 0.97180 1.00831 1.08828 0.09146 0.18448 0.28446 1.15915 0.83127 0.82827 0.72710 1.06875 1.01072 1.05889 0.36023 0.19644 0.33749 1.17436 0.81407 0.73406 0.59304 0.83091 0.88425 0.88247 0.04493 0.03973 0.18422 1.17434 0.81415 0.71578 0.81395 0.94297 0.83362 0.86164 0.25090 0.15571 0.16630 1.17437 0.81424 0.72887 0.78416 0.84568 0.83694 0.92774 0.15165 0.14862 0.17973 1.17460 0.81413 0.79437 0.23270 0.78771 0.87856 0.79646 0.12654 0.04348 0.11787 1.17460 0.81420 0.79614 0.23117 0.81448 0.85310 0.79747 0.06456 0.09380 0.11405 1.17417 0.81428 0.72411 0.72750 0.95276 0.88488 0.90826 0.24628 0.16848 0.18887 0.51099 0.20670 0.50993 0.19588 0.50719 0.20260 0.50955 0.20093 0.50830 0.18502 0.50458 0.26512 0.50185 0.21323 0.50539 0.23042 0.48770 0.17769 0.47660 0.19907 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S O O N N C C C C C C H H H H H H H H H H 0.152592 -0.266814 -0.277525 -0.118212 -0.578301 -0.182056 -0.729353 -0.591991 0.233574 0.246433 -0.789600 0.282307 0.294196 0.290219 0.289516 0.306683 0.230299 0.284912 0.264195 0.334602 0.324323 0.00000 1.27799827e+00 -5.09421509e-01 -5.33094347e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2483 -1.2948 -1.3550 3.7502 -75.7523 -83.8404 -66.8970 -3.2451 7.4986 3.1348 -0.2558 -8.3438 8.5996 -3.2451 7.4986 3.1348 -9.0855 -8.2428 32.9141 -38.9016 25.5154 5.1367 -6.4697 3.4674 25.8974 9.4192 -1251.8617 -1136.3207 -307.0776 67.0496 89.9357 69.9134 59.1243 37.0133 46.4855 -371.6576 -244.0753 -215.5265 43.2156 29.2535 26.0543 0 -891.9819712 4.411E-9 8.397E-5 -0.1901486,-6.2034278,6.3935764,-2.4126531,5.5750534,2.3306596 C01 [X(C6H10N2O2S1)] 1.2779983 -0.5094215 -0.5330943 @ 0.000091709 -0.000055008 0.000019081 -0.000084622 0.000134067 -0.000017657 -0.000222471 -0.000117214 0.000192455 -0.000016048 0.000021911 -0.000072583 -0.000027580 0.000026522 0.000022954 -0.000046530 0.000143383 0.000129345 0.000045262 -0.000162260 -0.000176095 -0.000089397 0.000019589 0.000032762 0.000091665 -0.000131934 -0.000027790 0.000262536 0.000020098 -0.000109313 -0.000096256 0.000188462 -0.000076258 -0.000005727 0.000016526 -0.000029283 -0.000016122 0.000043382 0.000051093 0.000043398 0.000024903 0.000021347 0.000047242 -0.000029529 0.000001868 -0.000023288 0.000028298 0.000007683 0.000016743 -0.000030936 -0.000007049 0.000022741 -0.000033706 0.000051323 0.000009077 -0.000030093 -0.000007335 0.000007438 0.000028010 0.000000951 -0.000009768 -0.000104469 -0.000007500 164.14139999999998 AuxInfo=1/0/N:11,7,8,10,6,9,5,4,3,2,1/CRV:4.3,6.3,9.1,10.1/rA:21SO1O1NNCCCC3C3CHHHHHHHHHH/rB:;;;;s4;s1s6;s1s4;s2s5s6;s3s4;s10;s6;s7;s7;s8;s8;s11;s11;s11;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000191651 EM64L-G09RevD.01 20-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C6H10N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 164.14139999999998 0 1 AuxInfo=1/0/N:11,7,8,10,6,9,5,4,3,2,1/CRV:4.3,6.3,9.1,10.1/rA:21SO1O1NNCCCC3C3CHHHHHHHHHH/rB:;;;;s4;s1s6;s1s4;s2s5s6;s3s4;s10;s6;s7;s7;s8;s8;s11;s11;s11;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18360.inp" -scrdir="/scratch/" chk=000191651-Freq.chk nprocshared=4 mem=3GB #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 000191651 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000345 0.000127 0.112779 0.037022 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.239843e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 739.3424632375 138 316 138 46 46 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 21 21 21 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 0 164.14139999999998 AuxInfo=1/0/N:11,7,8,10,6,9,5,4,3,2,1/CRV:4.3,6.3,9.1,10.1/rA:21SO1O1NNCCCC3C3CHHHHHHHHHH/rB:;;;;s4;s1s6;s1s4;s2s5s6;s3s4;s10;s6;s7;s7;s8;s8;s11;s11;s11;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.764847 0.000000 4.561359 4.958374 0.000000 2.720201 3.363626 2.306980 0.000000 3.251557 2.329305 5.069680 3.171020 0.000000 2.750757 2.452741 3.701047 1.483671 2.497194 0.000000 1.901396 3.670791 4.658462 2.420114 3.007895 1.542017 0.000000 1.901404 4.478801 2.709981 1.479322 3.492368 2.525814 2.706943 0.000000 3.514067 1.268213 4.467725 2.522490 1.376780 1.557684 2.617321 3.403669 0.000000 4.055244 3.819614 1.269164 1.401500 4.196695 2.568591 3.719502 2.459736 3.378787 0.000000 5.186624 3.489677 2.458200 2.500644 4.691780 2.975660 4.345017 3.852988 3.553452 1.523094 0.000000 3.713050 2.488739 3.969108 2.121020 3.346886 1.102776 2.173919 3.399893 2.122725 2.730821 2.595763 0.000000 2.480986 4.438460 4.825355 2.835322 4.087400 2.193006 1.100812 3.140706 3.530695 3.941495 4.494025 2.406889 0.000000 2.475991 3.712189 5.668286 3.376950 2.940136 2.217174 1.100334 3.650455 2.746271 4.670450 5.139081 2.721757 1.806272 0.000000 2.473730 4.667893 2.864716 2.152609 3.432850 3.195666 3.542334 1.102396 3.634502 2.862885 4.274203 4.139813 4.146377 4.341151 0.000000 2.510255 5.411325 2.577568 2.124844 4.585395 3.311913 3.349182 1.099940 4.399357 2.692795 4.144322 3.995185 3.452853 4.374625 1.798702 0.000000 5.371385 3.897171 3.115966 2.891111 5.202797 3.101290 4.264987 4.255205 3.958385 2.178695 1.106973 2.405421 4.167432 5.044544 4.895896 4.424366 0.000000 5.297777 2.556085 3.246262 2.765938 4.121242 2.808484 4.315627 4.183717 2.919394 2.194553 1.103875 2.415218 4.658061 4.919919 4.497417 4.717865 1.787994 0.000000 6.107249 4.328255 2.558194 3.389302 5.577500 4.045650 5.409790 4.589292 4.508550 2.133179 1.099820 3.691078 5.532215 6.227464 4.872103 4.752195 1.787907 1.801220 0.000000 4.181697 2.567036 5.793649 4.079584 1.020483 3.434317 3.991971 4.398729 2.068420 4.962916 5.335578 4.173304 5.071272 3.790864 4.173028 5.498057 5.923820 4.628536 6.137244 0.000000 2.436010 3.245927 5.047499 3.111018 1.027892 2.648099 2.715730 3.000220 2.097969 4.312640 5.088792 3.667683 3.801030 2.711802 2.927806 4.070484 5.559586 4.711339 5.989393 1.779896 0.000000 C6H10N2O2S 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 0 164.14139999999998 AuxInfo=1/0/N:11,7,8,10,6,9,5,4,3,2,1/CRV:4.3,6.3,9.1,10.1/rA:21SO1O1NNCCCC3C3CHHHHHHHHHH/rB:;;;;s4;s1s6;s1s4;s2s5s6;s3s4;s10;s6;s7;s7;s8;s8;s11;s11;s11;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;; 1.1260619 0.9094759 0.6020860 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= 4095 NPrTT= 20360 LenC2= 3886 LenP2D= 13499. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 3.07D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 136 136 136 136 136 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -891.695226826062 -891.011846388025 0.683380438037 -891.573016725019 -0.561170336994 -891.945491073122 -0.372474348103 -891.938262524761 0.007228548362 -891.960347923812 -0.022085399051 -891.981042110291 -0.020694186479 -891.981969529667 -0.000927419376 -891.982000121731 -0.000030592064 -891.982010632636 -0.000010510905 -891.982011636406 -0.000001003771 -891.981987814994 0.000023821413 -891.981988099884 -0.000000284891 -891.981988051730 0.000000048154 -891.981988121120 -0.000000069390 -891.981988125423 -0.000000004303 -891.981988125599 -0.000000000176 -891.981988125595 0.000000000003 -891.981988125612 -0.000000000016 -891.981988126 19 8.886336718911e+02 -3.578731763763e+03 1.058773640509e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418784. IVT= 77608 IEndB= 77608 NGot= 402653184 MDV= 356577141 LenX= 356577141 LenY= 356557656 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= 9591 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 402652832 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47347474. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 6.41D-15 1.52D-09 XBig12= 1.60D+02 3.89D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.41D-15 1.52D-09 XBig12= 6.69D+01 1.48D+00. 63 vectors produced by pass 2 Test12= 6.41D-15 1.52D-09 XBig12= 2.79D-01 6.50D-02. 63 vectors produced by pass 3 Test12= 6.41D-15 1.52D-09 XBig12= 1.50D-04 1.25D-03. 43 vectors produced by pass 4 Test12= 6.41D-15 1.52D-09 XBig12= 1.72D-08 1.13D-05. 4 vectors produced by pass 5 Test12= 6.41D-15 1.52D-09 XBig12= 1.35D-12 1.42D-07. 2 vectors produced by pass 6 Test12= 6.41D-15 1.52D-09 XBig12= 3.38D-16 3.20D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 301 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 97.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 112.573 1.734 99.817 1.496 8.491 79.922 199.411 4.766 182.876 1.072 34.778 142.889 (Enter /mnt/data/applications/G09/g09/l716.exe) PT676.100S 2017-10-20T00:02:56.000+02:00 -88.10995 -18.74932 -18.73879 -14.05267 -14.03289 -10.01970 -10.00933 -9.98133 -9.97536 -9.96094 -9.89979 -7.71090 -5.73408 -5.72982 -5.71971 -0.96298 -0.95462 -0.88169 -0.83980 -0.75228 -0.72066 -0.67401 -0.61532 -0.57816 -0.56199 -0.52836 -0.50931 -0.45579 -0.44727 -0.43525 -0.41440 -0.40833 -0.39268 -0.37973 -0.36548 -0.36311 -0.35526 -0.35434 -0.33857 -0.31615 -0.31072 -0.24454 -0.23763 -0.22457 -0.20765 -0.20675 -0.05246 -0.03367 -0.02992 -0.00140 0.04911 0.07991 0.08195 0.09165 0.09500 0.11064 0.11562 0.12412 0.14033 0.15129 0.16166 0.16462 0.18428 0.18632 0.19512 0.20847 0.23425 0.24049 0.25398 0.26211 0.26467 0.27620 0.28934 0.30917 0.32285 0.33806 0.34452 0.36556 0.37863 0.38787 0.39365 0.41231 0.42493 0.43940 0.46709 0.48362 0.49518 0.51948 0.52824 0.55490 0.57191 0.60304 0.62441 0.65971 0.66988 0.71629 0.74670 0.76439 0.76946 0.78126 0.80700 0.83806 0.85640 0.88386 0.91468 0.93321 0.98058 0.98546 1.00904 1.01451 1.06897 1.09344 1.10876 1.12084 1.13677 1.17518 1.18599 1.24459 1.28419 1.33893 1.47391 1.64108 1.68455 5.12136 5.14544 5.17314 7.43499 22.36783 22.41864 22.50155 22.54017 22.60391 22.62525 31.43441 31.47637 41.53976 41.54863 191.68193 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 S O O N N C C C C C C H H H H H H H H H H 0.152652 -0.266760 -0.277511 -0.118121 -0.578220 -0.182268 -0.729155 -0.592080 0.233415 0.246332 -0.789479 0.282311 0.294161 0.290198 0.289553 0.306711 0.230275 0.284884 0.264176 0.334604 0.324322 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 S O O N N C C C C C C 0.152652 -0.266760 -0.277511 -0.118121 0.080706 0.100042 -0.144796 0.004185 0.233415 0.246332 -0.010144 0.00000 -1.37515014e+00 1.26842918e-01 5.19841721e-01 1.12573354e+02 1.73383697e+00 9.98165698e+01 1.49592022e+00 8.49066677e+00 7.99218782e+01 -19.2224 -12.8601 -0.0020 -0.0015 -0.0014 8.5593 10.7336 76.8556 78.5977 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 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 -16.0890 76.8114 78.5876 141.1147 145.9089 169.0390 198.3367 247.4468 301.6829 336.3961 362.0970 467.7525 500.2607 541.6350 569.9166 607.0076 610.2395 655.0035 692.7652 701.4592 733.1344 780.5856 851.5661 915.0682 945.2088 962.0518 1017.3194 1038.8034 1054.3830 1082.2891 1128.2462 1153.4748 1173.1818 1224.1939 1283.9290 1294.7159 1300.3919 1354.9856 1359.6672 1390.6392 1450.9264 1457.7961 1473.3847 1478.7218 1581.0682 1588.2054 1640.3969 2985.8006 3032.2517 3046.6531 3064.4221 3075.1458 3107.9362 3129.5834 3130.6536 3389.3506 3611.0323 3.2066 5.5092 9.4863 3.1687 1.0413 6.0622 3.8674 3.6318 3.9296 4.7898 6.8894 4.1582 4.3148 3.4148 2.9084 1.4097 5.0088 4.1972 1.2489 4.8609 3.4726 2.6580 5.3940 1.3250 1.6530 2.4774 2.3966 1.6968 1.8906 1.7616 1.5186 1.1968 2.1174 1.4202 1.5389 1.3891 1.5737 3.5667 2.4667 1.3074 1.0960 1.0983 1.0555 1.0786 1.4250 6.2465 4.0252 1.0393 1.0567 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