Gaussian 09 GINC-KIMIK2101 CBGUSER 000152535 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 186.10719999999992 0 1 AuxInfo=1/0/N:14,8,9,12,11,10,13,7,6,4,3,5,1,2/E:(2,3)(13,14)/CRV:4.3,5.3,6.3,7.3,9.2,10.2,13.1,14.1/rA:23O1O1NN2NN2NCCC3C3C3C3CHHHHHHHHH/rB:;;;s1s2;;;s3;s3s8;s3s4;s5s10;s6s11;s4s6s7;s12;s8;s8;s9;s9;s14;s14;s14;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20009.inp" -scrdir="/scratch/" chk=000152535.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000152535 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 14 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 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 (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 1 2 3 3 3 4 4 5 6 6 7 7 7 8 8 8 9 9 10 11 12 14 14 14 5 5 8 9 10 10 13 11 12 13 13 22 23 9 15 16 17 18 11 12 14 19 20 21 1.2543 1.2543 1.4686 1.4687 1.4175 1.349 1.3467 1.421 1.3493 1.3466 1.412 1.0106 1.0106 1.4853 1.0802 1.0795 1.0798 1.0801 1.38 1.3797 1.4945 1.0946 1.0981 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 10 1 1 2 12 13 13 22 3 3 9 9 15 3 3 8 8 17 3 3 4 5 5 10 6 6 11 4 4 6 12 12 12 19 19 20 3 3 4 5 5 5 6 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 10 10 13 2 11 11 13 22 23 23 15 16 15 16 16 17 18 17 18 18 4 11 11 10 12 12 11 14 14 6 7 7 19 20 21 20 21 21 120.8038 120.7737 114.9581 122.1154 118.9395 118.9452 114.9593 119.4475 119.4547 121.0977 112.6386 116.2864 118.5746 119.3742 116.9859 115.6253 112.6474 119.3813 118.658 117.2209 117.5978 118.6512 123.751 122.5916 121.7678 115.6406 123.7479 115.4253 120.8268 126.9432 116.528 116.5288 112.1768 109.1857 112.1828 105.1299 112.4954 105.1224 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 10 8 8 9 9 13 13 10 10 1 1 2 2 13 13 12 12 22 22 23 23 15 15 16 16 3 3 4 4 5 5 10 10 6 6 6 11 11 11 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 8 8 9 9 10 10 10 10 10 10 13 13 11 11 11 11 12 12 13 13 13 13 13 13 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 14 14 15 16 17 18 4 11 4 11 3 11 6 7 10 12 10 12 11 14 4 7 4 6 4 6 17 18 17 18 5 12 5 12 6 14 6 14 19 20 21 19 20 21 138.7123 -0.2566 0.0046 -138.5718 30.0012 -150.0028 -42.1176 137.8784 -179.997 0.0072 -0.0227 179.99 -179.9685 0.0058 0.0068 179.9811 0.0019 -179.9991 0.0184 -179.9944 0.031 -179.9576 179.9512 -0.0374 -154.9175 0.0338 -0.824 154.1274 -0.0102 -179.9859 179.9856 0.0098 -179.9907 0.0103 -0.0147 179.9863 -116.129 -0.0079 116.1074 63.87 179.9911 -63.8936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 138 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 23 23 23 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= 5253 NPrTT= 27349 LenC2= 4926 LenP2D= 17103. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.27D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00404 0.00609 0.00911 0.01411 0.01509 0.01542 0.01582 0.02099 0.02297 0.02374 0.02445 0.02680 0.03130 0.03693 0.03877 0.04927 0.05172 0.06908 0.07544 0.10260 0.10961 0.11972 0.12429 0.15494 0.15975 0.16001 0.16064 0.16208 0.16461 0.17731 0.23782 0.24599 0.24725 0.25014 0.25212 0.25503 0.26978 0.29921 0.31880 0.32123 0.33230 0.33841 0.34048 0.34338 0.34422 0.35962 0.36010 0.36056 0.36230 0.42178 0.43398 0.44738 0.45863 0.45872 0.49903 0.52171 0.52567 0.54092 0.56204 0.67457 0.72543 0.79213 0.85910 RFO step: Lambda=-2.08165928D-07. 1 2 3 0.00205200 0.00000186 0.00000000 0.00000590 0.00000573 0.00000573 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.45340 2.45491 2.79229 2.79659 2.60652 2.58430 2.58175 2.74733 2.57265 2.60660 2.58858 1.92143 1.92192 2.90281 2.06877 2.07048 2.06841 2.06560 2.73611 2.70839 2.85348 2.08537 2.07960 2.08453 2.21059 2.32909 2.04561 2.13907 2.07187 2.07224 2.04257 2.08525 2.07405 2.12381 2.01715 2.03848 2.08787 2.06894 2.01469 2.04656 2.01630 2.06325 2.10001 2.00757 2.02115 2.16030 2.09578 2.11390 2.10245 2.06641 2.10504 2.01258 2.16521 2.21010 2.04515 2.02781 1.92827 1.88847 1.96086 1.90939 1.85205 1.92456 2.16490 -0.29276 0.13614 -2.31880 -0.49995 2.75889 -1.98496 1.27389 -3.02303 0.00596 -0.04023 3.11916 2.56209 -0.54760 -0.57589 2.59761 -0.01469 -3.12882 0.04481 -3.11443 -0.03346 3.12405 3.12159 -0.00409 -2.61777 0.00811 0.01169 2.63757 -0.07129 3.03904 -3.09087 0.01946 3.09574 -0.07581 -0.01480 3.09683 -1.84203 0.24784 2.37662 1.32809 -2.86523 -0.73645 -0.00002 -0.00003 0.00007 0.00008 0.00001 0.00004 -0.00006 -0.00009 -0.00004 0.00006 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00005 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00006 0.00005 -0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00004 0.00002 -0.00004 0.00002 -0.00004 0.00002 -0.00003 0.00003 0.00000 -0.00003 0.00003 0.00000 0.00008 -0.00008 0.00000 0.00002 0.00002 -0.00004 0.00000 0.00003 -0.00003 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00003 -0.00001 0.00000 0.00003 0.00004 -0.00001 -0.00001 -0.00002 0.00001 -0.00003 -0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00002 0.00003 0.00003 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 -0.00022 0.00019 0.00006 0.00005 -0.00005 0.00008 -0.00017 -0.00027 -0.00010 0.00010 -0.00005 0.00000 0.00000 0.00012 -0.00002 0.00003 0.00003 -0.00003 -0.00005 0.00019 0.00003 0.00003 -0.00005 0.00004 0.00002 0.00013 0.00006 -0.00003 0.00009 -0.00007 0.00002 0.00007 -0.00005 -0.00002 -0.00009 -0.00017 -0.00012 -0.00006 0.00026 -0.00010 0.00023 -0.00014 0.00022 -0.00012 -0.00015 0.00012 0.00005 0.00010 0.00005 -0.00015 0.00006 -0.00009 0.00004 -0.00008 0.00015 -0.00007 0.00016 -0.00001 -0.00007 0.00006 -0.00022 0.00008 -0.00011 -0.00021 0.00022 0.00025 0.00128 0.00112 0.00104 0.00088 -0.00022 -0.00006 -0.00074 -0.00063 0.00043 0.00057 0.00069 0.00083 0.00037 -0.00023 0.00059 0.00048 0.00004 0.00014 0.00003 0.00013 -0.00012 -0.00025 0.00013 0.00001 0.00121 0.00108 0.00106 0.00093 -0.00122 -0.00056 -0.00109 -0.00043 0.00049 0.00065 0.00070 -0.00014 0.00002 0.00007 -0.00003 0.00003 0.00021 0.00017 0.00005 0.00004 -0.00004 -0.00012 -0.00004 0.00011 0.00000 0.00000 0.00001 -0.00010 -0.00001 0.00000 0.00004 -0.00003 -0.00015 -0.00003 0.00000 0.00001 0.00004 -0.00001 -0.00007 -0.00051 -0.00002 0.00010 -0.00014 0.00003 -0.00007 0.00008 -0.00005 -0.00002 -0.00003 -0.00011 0.00011 -0.00019 0.00011 -0.00018 -0.00009 -0.00011 0.00028 0.00000 0.00015 -0.00016 -0.00001 0.00008 -0.00012 0.00004 0.00001 0.00014 -0.00017 -0.00001 0.00008 -0.00009 -0.00018 0.00008 0.00018 -0.00012 0.00010 -0.00007 0.00054 0.00053 -0.00011 0.00026 -0.00051 -0.00038 0.00008 0.00021 -0.00046 -0.00059 -0.00039 0.00013 -0.00111 -0.00123 -0.00079 -0.00092 -0.00073 -0.00004 0.00107 0.00055 -0.00021 0.00026 -0.00057 -0.00010 -0.00020 0.00015 -0.00011 0.00024 0.00061 0.00073 0.00073 0.00086 -0.00004 -0.00079 -0.00016 -0.00091 0.00135 0.00115 0.00123 0.00207 0.00186 0.00195 -0.00025 0.00022 0.00026 0.00021 0.00000 0.00012 -0.00021 -0.00039 -0.00014 0.00022 -0.00005 0.00000 0.00001 0.00004 -0.00003 0.00003 0.00007 -0.00005 -0.00020 0.00016 0.00003 0.00003 -0.00001 0.00003 -0.00002 -0.00035 0.00004 0.00008 -0.00004 -0.00003 -0.00004 0.00015 -0.00010 -0.00004 -0.00012 -0.00028 -0.00001 -0.00025 0.00037 -0.00027 0.00014 -0.00025 0.00051 -0.00013 0.00000 -0.00004 0.00004 0.00017 -0.00006 -0.00011 0.00007 0.00005 -0.00013 -0.00009 0.00023 -0.00015 -0.00003 0.00007 0.00011 -0.00006 -0.00012 0.00001 0.00043 0.00032 0.00011 0.00051 0.00076 0.00073 0.00113 0.00111 -0.00067 -0.00066 -0.00114 -0.00050 -0.00068 -0.00067 -0.00010 -0.00009 -0.00036 -0.00027 0.00166 0.00103 -0.00017 0.00040 -0.00054 0.00003 -0.00032 -0.00010 0.00002 0.00025 0.00182 0.00181 0.00180 0.00179 -0.00126 -0.00135 -0.00125 -0.00134 0.00184 0.00180 0.00193 0.00192 0.00188 0.00202 2.45315 2.45513 2.79256 2.79679 2.60652 2.58442 2.58154 2.74694 2.57251 2.60682 2.58854 1.92143 1.92194 2.90285 2.06874 2.07050 2.06848 2.06554 2.73591 2.70855 2.85351 2.08541 2.07959 2.08455 2.21057 2.32874 2.04565 2.13915 2.07183 2.07220 2.04253 2.08539 2.07395 2.12376 2.01703 2.03821 2.08786 2.06869 2.01506 2.04629 2.01644 2.06300 2.10051 2.00745 2.02115 2.16026 2.09582 2.11407 2.10239 2.06630 2.10511 2.01263 2.16508 2.21002 2.04538 2.02765 1.92824 1.88854 1.96097 1.90934 1.85194 1.92458 2.16533 -0.29244 0.13626 -2.31830 -0.49919 2.75962 -1.98382 1.27499 -3.02370 0.00530 -0.04136 3.11867 2.56142 -0.54826 -0.57599 2.59752 -0.01504 -3.12909 0.04647 -3.11340 -0.03363 3.12445 3.12105 -0.00406 -2.61810 0.00801 0.01171 2.63782 -0.06947 3.04085 -3.08907 0.02125 3.09448 -0.07716 -0.01606 3.09549 -1.84019 0.24963 2.37856 1.33001 -2.86335 -0.73443 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000029 0.008670 0.002052 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.586330e-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 R22 R23 R24 1 2 3 3 3 4 4 5 6 6 7 7 7 8 8 8 9 9 10 11 12 14 14 14 5 5 8 9 10 10 13 11 12 13 13 22 23 9 15 16 17 18 11 12 14 19 20 21 1.2983 1.2991 1.4776 1.4799 1.3793 1.3676 1.3662 1.4538 1.3614 1.3794 1.3698 1.0168 1.017 1.5361 1.0947 1.0956 1.0946 1.0931 1.4479 1.4332 1.51 1.1035 1.1005 1.1031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 8 9 10 1 1 2 12 13 13 22 3 3 9 9 15 3 3 8 8 17 3 3 4 5 5 10 6 6 11 4 4 6 12 12 12 19 19 20 3 3 4 5 5 5 6 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 10 10 13 2 11 11 13 22 23 23 15 16 15 16 16 17 18 17 18 18 4 11 11 10 12 12 11 14 14 6 7 7 19 20 21 20 21 21 126.6573 133.4468 117.2048 122.5598 118.7094 118.7305 117.0306 119.4758 118.8344 121.6851 115.5743 116.7965 119.6264 118.5415 115.4333 117.2591 115.5255 118.2155 120.3215 115.0255 115.8035 123.7763 120.0795 121.1176 120.4616 118.3964 120.6097 115.3126 124.0574 126.6295 117.1786 116.1847 110.4816 108.2015 112.3488 109.4002 106.1149 110.2694 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 10 10 10 8 8 9 9 13 13 10 10 1 1 2 2 13 13 12 12 22 22 23 23 15 15 16 16 3 3 4 4 5 5 10 10 6 6 6 11 11 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 8 8 9 9 10 10 10 10 10 10 13 13 11 11 11 11 12 12 13 13 13 13 13 13 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 14 15 16 17 18 4 11 4 11 3 11 6 7 10 12 10 12 11 14 4 7 4 6 4 6 17 18 17 18 5 12 5 12 6 14 6 14 19 20 21 19 20 124.0394 -16.7738 7.8004 -132.8577 -28.6449 158.073 -113.7296 72.9883 -173.2067 0.3414 -2.3047 178.7149 146.7972 -31.375 -32.9958 148.8321 -0.8415 -179.2683 2.5672 -178.4437 -1.9172 178.9947 178.8539 -0.2342 -149.9874 0.4647 0.6697 151.1218 -4.0845 174.1244 -177.0939 1.115 177.3729 -4.3437 -0.8482 177.4352 -105.5406 14.1999 136.1703 76.0938 -164.1658 -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 0 0 186.10719999999992 AuxInfo=1/0/N:14,8,9,12,11,10,13,7,6,4,3,5,1,2/E:(2,3)(13,14)/CRV:4.3,5.3,6.3,7.3,9.2,10.2,13.1,14.1/rA:23O1O1NN2NN2NCCC3C3C3C3CHHHHHHHHH/rB:;;;s1s2;;;s3;s3s8;s3s4;s5s10;s6s11;s4s6s7;s12;s8;s8;s9;s9;s14;s14;s14;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.195317 0.000000 4.078895 2.464985 0.000000 4.712637 4.121213 2.366658 0.000000 1.254344 1.254282 2.825519 3.709218 0.000000 4.104678 4.712092 4.146721 2.409731 3.702555 0.000000 6.217368 6.227760 4.713090 2.346462 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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 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|22 H 1S|2S|23 H 1S|2S 1.13265 0.85890 0.98237 0.92290 1.02332 1.25725 1.05248 0.20765 0.38283 0.37897 1.13271 0.85879 0.99156 0.92071 1.01257 1.27373 1.02424 0.20872 0.37037 0.35390 1.15952 0.83041 0.85734 0.80723 0.85421 1.20801 0.94064 -0.06493 0.36809 0.17957 1.15964 0.83036 0.88149 0.72272 1.08132 0.98567 0.90700 0.15706 0.01400 0.30459 1.15951 0.83053 0.89484 0.58818 0.96794 1.01476 0.99231 0.01482 0.18760 0.30671 1.15972 0.83029 0.89044 0.72505 1.08833 0.97482 0.89227 0.17401 0.01123 0.29041 1.15910 0.83134 0.82354 0.73373 1.00624 0.94441 1.18931 0.17561 0.19184 0.53579 1.17424 0.81421 0.75490 0.59663 0.82787 0.96103 0.88582 0.13082 0.19946 0.08828 1.17426 0.81418 0.75629 0.60067 0.82685 0.96139 0.88101 0.13910 0.20007 0.08887 1.17441 0.81387 0.78556 0.27525 0.91073 0.89332 0.75774 0.00135 0.08671 0.19745 1.17407 0.81389 0.75339 0.29385 0.96200 0.81889 0.91102 -0.04144 -0.00050 0.21383 1.17442 0.81387 0.77924 0.30377 0.96265 0.89308 0.71163 -0.00513 -0.00700 0.18878 1.17441 0.81422 0.78696 0.24911 0.90189 0.86439 0.77811 0.31145 0.01524 0.17841 1.17415 0.81423 0.72813 0.70130 0.86587 0.95053 0.93782 0.17101 0.18617 0.23032 0.52042 0.22662 0.51642 0.22787 0.51755 0.22796 0.52067 0.22364 0.50695 0.23856 0.51227 0.24593 0.50702 0.23887 0.49175 0.17700 0.49070 0.17419 0.7840 5.9931 -0.2034 6.0476 -76.4010 -81.2301 -78.1209 -0.5112 -0.3156 0.3096 2.1830 -2.6460 0.4631 -0.5112 -0.3156 0.3096 16.1046 112.8349 0.2209 -1.3725 -4.4875 0.3802 4.2108 -10.9156 -0.3765 0.8461 -1633.5932 -1275.0206 -140.0735 -29.8712 3.8541 -72.3280 0.5485 -0.7489 -1.2934 -540.3857 -284.5120 -279.7543 1.8020 -0.3630 5.3199 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.10719999999992 AuxInfo=1/0/N:14,8,9,12,11,10,13,7,6,4,3,5,1,2/E:(2,3)(13,14)/CRV:4.3,5.3,6.3,7.3,9.2,10.2,13.1,14.1/rA:23O1O1NN2NN2NCCC3C3C3C3CHHHHHHHHH/rB:;;;s1s2;;;s3;s3s8;s3s4;s5s10;s6s11;s4s6s7;s12;s8;s8;s9;s9;s14;s14;s14;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.277831 0.000000 4.142106 2.805951 0.000000 4.752910 4.255373 2.326981 0.000000 1.298281 1.299084 2.968896 3.769962 0.000000 4.207638 4.760830 4.190677 2.453127 3.751812 0.000000 6.241423 6.294382 4.658689 2.335068 5.540035 2.333783 0.000000 5.594090 4.005428 1.477618 2.918982 4.384922 5.197622 5.079298 0.000000 4.750496 2.786835 1.479890 3.562108 3.526293 5.376019 5.863764 1.536102 0.000000 3.630415 2.907737 1.379312 1.367552 2.526991 2.816894 3.574480 2.553322 2.626785 0.000000 2.369072 2.370005 2.493884 2.439549 1.453825 2.427859 4.087699 3.860500 3.478324 1.447890 0.000000 2.878106 3.619317 3.764096 2.816064 2.506067 1.361387 3.568605 5.018675 4.825780 2.474721 1.433218 0.000000 4.909898 4.946207 3.568780 1.366203 4.170906 1.379355 1.369819 4.280667 4.805110 2.333458 2.718098 2.337268 0.000000 2.786892 4.202170 5.087007 4.323123 3.017376 2.427201 4.759297 6.412173 6.012006 3.895686 2.599644 1.509995 3.696518 0.000000 6.217900 4.727844 2.185959 3.592900 5.099090 5.930708 5.627985 1.094747 2.284884 3.334084 4.638253 5.794543 4.944839 7.195784 0.000000 6.176500 4.630619 2.200801 2.765399 4.927239 5.094063 4.647441 1.095649 2.273398 2.814410 4.177285 5.137295 4.045040 6.573174 1.851799 0.000000 4.857430 2.755157 2.207247 3.832480 3.597695 5.404741 6.006684 2.268814 1.094558 2.932952 3.579111 4.826891 4.942771 5.914694 3.187204 2.577118 0.000000 4.863819 2.856260 2.186086 4.471229 3.784396 6.188599 6.802648 2.291235 1.093066 3.424346 4.080484 5.498436 5.703134 6.568982 2.629142 3.197922 1.845285 0.000000 2.569479 4.457068 5.433172 4.849089 3.193111 3.066991 5.324156 6.839530 6.429969 4.345917 3.028512 2.159626 4.277644 1.103532 7.508940 7.137176 6.477175 6.852808 0.000000 3.882865 5.215229 5.876377 4.734769 4.068904 2.458884 4.641464 7.108802 6.838985 4.586633 3.456519 2.128200 3.830782 1.100476 7.914031 7.132750 6.685417 7.486761 1.798777 0.000000 2.562500 3.847603 5.279934 4.869490 2.844891 3.267207 5.566657 6.600991 5.962231 4.228799 2.849563 2.182565 4.432027 1.103084 7.452691 6.787052 5.719251 6.457117 1.763613 1.808018 0.000000 6.920276 6.731669 4.727668 2.516165 6.113051 3.263598 1.016776 4.860682 5.870605 3.875644 4.679153 4.397279 2.069036 5.684278 5.292768 4.324497 6.078435 6.818136 6.231064 5.632376 6.452586 0.000000 6.644909 6.952022 5.567154 3.257001 6.087099 2.493228 1.017037 6.070965 6.779023 4.390450 4.657265 3.847549 2.062657 4.783824 6.635338 5.637195 6.865974 7.712783 5.338764 4.441066 5.652874 1.776097 0.000000 0.8160194 0.7297598 0.3976122 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= 155 155 155 155 155 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 5253 NPrTT= 27349 LenC2= 4910 LenP2D= 16934. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.54D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 155 155 155 155 155 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -694.959050430933 -695.059217157825 -0.100166726892 -695.064932425816 -0.005715267991 -692.845244265769 2.219688160047 -694.978690306999 -2.133446041230 -695.245235532248 -0.266545225249 -695.279028775937 -0.033793243689 -695.315016934690 -0.035988158753 -695.317589976984 -0.002573042294 -695.317818412995 -0.000228436011 -695.317841405619 -0.000022992624 -695.317845194689 -0.000003789069 -695.317912660671 -0.000067465983 -695.317912733007 -0.000000072336 -695.317912852527 -0.000000119520 -695.317912909282 -0.000000056755 -695.317912926221 -0.000000016939 -695.317912932298 -0.000000006077 -695.317912932335 -0.000000000037 -695.317912932354 -0.000000000019 -695.317912932374 -0.000000000021 -695.317912932 21 6.935148308714e+02 -3.452113668227e+03 1.149921840449e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81001101. IVT= 95700 IEndB= 95700 NGot= 2818572288 MDV= 2739580948 LenX= 2739580948 LenY= 2739555543 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.08458880e-01 2.35788606e+00 -8.00306391e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 7 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.046437031 -0.030047649 0.000170061 0.032727432 -0.031452099 -0.000478470 -0.019370080 -0.015425291 0.008128942 0.008284498 -0.001583308 0.001314498 0.017735829 0.002397251 -0.000108431 -0.010809260 -0.001944650 -0.000330272 0.000795626 -0.033732709 -0.000037570 0.007004111 0.009985898 0.014386204 0.007122626 0.000746802 -0.017546007 0.055195487 0.005915685 -0.000340899 0.001914830 0.004522444 -0.001536683 -0.053094337 -0.001430865 -0.000747524 0.001665400 0.066338112 0.000673213 -0.024451972 0.019202271 -0.000395088 0.006352962 -0.004635861 0.007418927 0.002933893 0.012288246 0.002818964 0.002762158 0.011622070 -0.005671633 0.006866690 -0.005103914 -0.007816137 0.001545814 -0.009930564 -0.001852255 0.000258701 0.009137205 0.000003315 0.001476400 -0.009856303 0.001996012 0.005394078 0.001729282 0.000121919 -0.005873857 0.001257946 -0.000171086 0.066338112 0.017202975 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -695.368603407517 -695.368669532172 -0.000066124655 -695.368649405826 0.000020126346 -695.368670251614 -0.000020845788 -695.368712184209 -0.000041932595 -695.368711384347 0.000000799862 -695.368712461015 -0.000001076668 -695.368712330410 0.000000130605 -695.368712551607 -0.000000221197 -695.368712558940 -0.000000007333 -695.368712559018 -0.000000000078 -695.368712559066 -0.000000000048 -695.368712559070 -0.000000000003 -695.368712559 13 6.923958394128e+02 -3.416631465496e+03 1.132952399258e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81001101. IVT= 95700 IEndB= 95700 NGot= 2818572288 MDV= 2739580948 LenX= 2739580948 LenY= 2739555543 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= 12561 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 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 -18.784664 -18.784192 -14.199650 -14.043291 -14.036442 -14.011951 -14.008834 -10.023545 -10.013275 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H 1S 2S 23 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 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 N 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 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0.01797 0.01597 0.19494 1.17420 0.81404 0.74620 0.39087 0.92143 0.77313 0.92700 -0.04061 -0.01944 0.23854 1.17452 0.81393 0.77790 0.35025 0.92942 0.87614 0.71779 -0.01113 -0.01721 0.18566 1.17444 0.81429 0.78647 0.24041 0.88814 0.86655 0.77718 0.29365 0.02089 0.18103 1.17418 0.81429 0.72720 0.71441 0.86496 0.94337 0.93266 0.16531 0.18881 0.22027 0.51314 0.24406 0.50994 0.23419 0.51207 0.23608 0.51374 0.22823 0.50217 0.23352 0.50743 0.25141 0.50521 0.25796 0.48759 0.17645 0.48658 0.17349 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 O O N N N N N C C C C C C C H H H H H H H H H -0.215018 -0.221466 -0.123330 -0.084700 0.027487 -0.093108 -0.576752 -0.409415 -0.380560 0.161261 0.074647 0.202725 -0.043035 -0.745458 0.242803 0.255867 0.251841 0.258021 0.264317 0.241157 0.236832 0.335957 0.339929 0.00000 7.02023994e-01 2.09272450e+00 -1.66172590e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7844 5.3192 -0.4224 5.6264 -70.8660 -78.8758 -81.1465 -2.5522 -0.0329 2.4394 6.0968 -1.9131 -4.1837 -2.5522 -0.0329 2.4394 26.7966 97.6432 -12.8702 -3.3056 -9.6601 -4.4028 0.7941 -9.1667 13.9110 -5.2642 -1628.3707 -1284.2811 -164.4300 43.1476 34.7926 -49.4085 -42.1286 6.6243 -109.6687 -525.2277 -311.4161 -288.5924 -27.7919 1.3573 21.3451 0 -695.3687126 6.931E-9 4.412E-5 4.5328312,-1.4223187,-3.1105125,-1.8975242,-0.0244365,1.8135982 C01 [X(C7H9N5O2)] 0.702024 2.0927245 -0.1661726 @ 0.000008250 0.000034001 0.000022998 -0.000029138 -0.000001016 0.000023612 -0.000132546 0.000026394 0.000024034 -0.000059189 0.000046848 -0.000002569 -0.000023208 0.000058774 -0.000038208 -0.000063330 -0.000044456 -0.000043683 0.000005698 -0.000019109 -0.000003147 0.000121617 0.000006779 0.000016592 0.000120387 -0.000029330 0.000001305 -0.000070319 -0.000058072 -0.000049352 0.000084421 -0.000081374 0.000039893 0.000002242 0.000050676 -0.000011573 0.000126592 0.000002658 0.000101484 0.000026968 0.000003436 -0.000027282 -0.000008865 -0.000000656 -0.000004234 -0.000038827 -0.000009441 -0.000024250 -0.000016456 0.000022459 -0.000005704 -0.000025650 -0.000003846 -0.000033479 -0.000009517 0.000004109 0.000012284 -0.000002511 -0.000004280 -0.000006093 -0.000008138 -0.000012959 0.000013594 -0.000005771 0.000009189 -0.000003090 -0.000002711 -0.000000783 -0.000003131 186.10719999999992 AuxInfo=1/0/N:14,8,9,12,11,10,13,7,6,4,3,5,1,2/E:(2,3)(13,14)/CRV:4.3,5.3,6.3,7.3,9.2,10.2,13.1,14.1/rA:23O1O1NN2NN2NCCC3C3C3C3CHHHHHHHHH/rB:;;;s1s2;;;s3;s3s8;s3s4;s5s10;s6s11;s4s6s7;s12;s8;s8;s9;s9;s14;s14;s14;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2099 CBGUSER 000152535 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C7H9N5O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 186.10719999999992 0 1 AuxInfo=1/0/N:14,8,9,12,11,10,13,7,6,4,3,5,1,2/E:(2,3)(13,14)/CRV:4.3,5.3,6.3,7.3,9.2,10.2,13.1,14.1/rA:23O1O1NN2NN2NCCC3C3C3C3CHHHHHHHHH/rB:;;;s1s2;;;s3;s3s8;s3s4;s5s10;s6s11;s4s6s7;s12;s8;s8;s9;s9;s14;s14;s14;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22750.inp" -scrdir="/scratch/" chk=000152535-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000152535 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 14 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 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 (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| 0.000211 0.000056 0.024060 0.006815 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.264970e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 895.9145333425 158 372 158 51 51 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 23 23 23 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 0 186.10719999999992 AuxInfo=1/0/N:14,8,9,12,11,10,13,7,6,4,3,5,1,2/E:(2,3)(13,14)/CRV:4.3,5.3,6.3,7.3,9.2,10.2,13.1,14.1/rA:23O1O1NN2NN2NCCC3C3C3C3CHHHHHHHHH/rB:;;;s1s2;;;s3;s3s8;s3s4;s5s10;s6s11;s4s6s7;s12;s8;s8;s9;s9;s14;s14;s14;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.277832 0.000000 4.142107 2.805950 0.000000 4.752911 4.255373 2.326981 0.000000 1.298281 1.299084 2.968896 3.769962 0.000000 4.207639 4.760831 4.190677 2.453126 3.751813 0.000000 6.241423 6.294382 4.658689 2.335068 5.540034 2.333782 0.000000 5.594091 4.005428 1.477618 2.918982 4.384922 5.197623 5.079298 0.000000 4.750496 2.786834 1.479889 3.562108 3.526293 5.376018 5.863764 1.536101 0.000000 3.630416 2.907737 1.379312 1.367552 2.526991 2.816894 3.574480 2.553322 2.626785 0.000000 2.369073 2.370006 2.493884 2.439548 1.453825 2.427860 4.087698 3.860499 3.478323 1.447889 0.000000 2.878106 3.619317 3.764096 2.816063 2.506067 1.361387 3.568605 5.018675 4.825780 2.474720 1.433218 0.000000 4.909898 4.946207 3.568780 1.366202 4.170906 1.379354 1.369819 4.280667 4.805110 2.333458 2.718097 2.337267 0.000000 2.786892 4.202170 5.087007 4.323123 3.017375 2.427201 4.759297 6.412173 6.012006 3.895686 2.599645 1.509995 3.696517 0.000000 6.217901 4.727844 2.185959 3.592900 5.099090 5.930708 5.627985 1.094748 2.284885 3.334085 4.638253 5.794542 4.944839 7.195784 0.000000 6.176500 4.630619 2.200800 2.765398 4.927239 5.094063 4.647440 1.095649 2.273398 2.814410 4.177284 5.137295 4.045040 6.573173 1.851798 0.000000 4.857431 2.755156 2.207246 3.832480 3.597696 5.404742 6.006684 2.268813 1.094557 2.932952 3.579110 4.826890 4.942771 5.914694 3.187204 2.577118 0.000000 4.863819 2.856260 2.186086 4.471230 3.784396 6.188600 6.802648 2.291235 1.093067 3.424346 4.080484 5.498436 5.703135 6.568983 2.629143 3.197922 1.845285 0.000000 2.569480 4.457069 5.433172 4.849089 3.193111 3.066992 5.324157 6.839530 6.429969 4.345918 3.028513 2.159627 4.277644 1.103532 7.508940 7.137176 6.477175 6.852809 0.000000 3.882865 5.215229 5.876377 4.734769 4.068903 2.458884 4.641464 7.108802 6.838984 4.586633 3.456519 2.128201 3.830782 1.100476 7.914031 7.132750 6.685417 7.486761 1.798777 0.000000 2.562500 3.847604 5.279935 4.869490 2.844891 3.267207 5.566658 6.600992 5.962232 4.228800 2.849564 2.182565 4.432027 1.103085 7.452691 6.787052 5.719251 6.457118 1.763612 1.808018 0.000000 6.920276 6.731669 4.727668 2.516165 6.113051 3.263598 1.016776 4.860683 5.870604 3.875643 4.679152 4.397278 2.069036 5.684278 5.292767 4.324497 6.078435 6.818136 6.231065 5.632375 6.452586 0.000000 6.644909 6.952022 5.567153 3.257000 6.087098 2.493227 1.017037 6.070965 6.779022 4.390449 4.657264 3.847549 2.062656 4.783824 6.635337 5.637194 6.865974 7.712784 5.338764 4.441066 5.652874 1.776097 0.000000 C7H9N5O2 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 0 186.10719999999992 AuxInfo=1/0/N:14,8,9,12,11,10,13,7,6,4,3,5,1,2/E:(2,3)(13,14)/CRV:4.3,5.3,6.3,7.3,9.2,10.2,13.1,14.1/rA:23O1O1NN2NN2NCCC3C3C3C3CHHHHHHHHH/rB:;;;s1s2;;;s3;s3s8;s3s4;s5s10;s6s11;s4s6s7;s12;s8;s8;s9;s9;s14;s14;s14;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.8160195 0.7297598 0.3976123 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= 5253 NPrTT= 27349 LenC2= 4910 LenP2D= 16934. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.54D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 155 155 155 155 155 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -695.014139564239 -695.130700475594 -0.116560911355 -695.291397069579 -0.160696593985 -694.453450762685 0.837946306894 -695.282769306718 -0.829318544033 -695.333496170364 -0.050726863646 -695.300869025176 0.032627145187 -695.358187241294 -0.057318216118 -695.368504412817 -0.010317171523 -695.368634405622 -0.000129992805 -695.368667181692 -0.000032776070 -695.368670765864 -0.000003584172 -695.368690380723 -0.000019614859 -695.368689852844 0.000000527879 -695.368690428571 -0.000000575727 -695.368690602169 -0.000000173598 -695.368690685981 -0.000000083812 -695.368690687362 -0.000000001381 -695.368690687384 -0.000000000022 -695.368690687402 -0.000000000018 -695.368690687412 -0.000000000010 -695.368690687 21 6.923959929371e+02 -3.416631750326e+03 1.132952533359e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001361. IVT= 95960 IEndB= 95960 NGot= 2818572288 MDV= 2739580688 LenX= 2739580688 LenY= 2739555283 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= 12561 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 2818571896 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80912363. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 7.58D-15 1.39D-09 XBig12= 5.46D+02 1.05D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 7.58D-15 1.39D-09 XBig12= 4.79D+02 7.71D+00. 69 vectors produced by pass 2 Test12= 7.58D-15 1.39D-09 XBig12= 1.49D+00 1.18D-01. 69 vectors produced by pass 3 Test12= 7.58D-15 1.39D-09 XBig12= 1.20D-03 2.99D-03. 57 vectors produced by pass 4 Test12= 7.58D-15 1.39D-09 XBig12= 2.48D-07 4.22D-05. 11 vectors produced by pass 5 Test12= 7.58D-15 1.39D-09 XBig12= 2.00D-11 6.32D-07. 3 vectors produced by pass 6 Test12= 7.58D-15 1.39D-09 XBig12= 3.91D-15 7.29D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 347 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 169.340 9.264 160.947 0.384 0.213 63.606 383.298 45.969 360.139 14.567 -14.284 115.812 (Enter /mnt/data/applications/G09/g09/l716.exe) PT750.700S Sat Sep 2 09:35:54 2017 -18.78466 -18.78418 -14.19965 -14.04329 -14.03644 -14.01195 -14.00883 -10.02354 -10.01328 -9.98140 -9.96756 -9.95537 -9.95127 -9.89480 -1.09337 -0.94794 -0.93560 -0.92037 -0.84964 -0.83463 -0.76683 -0.69852 -0.68208 -0.62036 -0.58866 -0.56503 -0.56176 -0.52071 -0.50340 -0.48067 -0.47060 -0.46159 -0.45736 -0.44875 -0.42207 -0.40968 -0.37512 -0.37092 -0.35381 -0.35065 -0.34312 -0.32293 -0.31730 -0.28526 -0.28098 -0.25292 -0.24083 -0.23311 -0.22484 -0.21716 -0.20674 -0.12165 -0.07173 -0.04437 0.03999 0.05128 0.05849 0.06947 0.08096 0.08990 0.09693 0.09985 0.10933 0.13768 0.14463 0.15501 0.16555 0.17211 0.18502 0.19746 0.20350 0.21832 0.22215 0.23140 0.23966 0.24559 0.24827 0.25756 0.27118 0.27553 0.28253 0.28942 0.29855 0.31574 0.33107 0.33890 0.34353 0.35484 0.36899 0.37264 0.39117 0.39180 0.39922 0.41125 0.42062 0.43338 0.46122 0.48385 0.50810 0.52216 0.52932 0.54478 0.54796 0.56648 0.56886 0.60003 0.63470 0.64284 0.66791 0.67870 0.69124 0.71213 0.72285 0.76396 0.78134 0.78826 0.80955 0.82991 0.84747 0.85860 0.86913 0.89651 0.90980 0.91612 0.94972 0.95521 1.00920 1.05097 1.07961 1.09766 1.10415 1.10789 1.14593 1.16066 1.21324 1.22397 1.28902 1.30399 1.35311 1.37540 1.44275 1.51440 1.57854 1.73112 22.32386 22.43042 22.47286 22.55929 22.57374 22.63167 22.68022 31.34635 31.43532 31.48580 31.52548 31.55633 41.46867 41.55641 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 O O N N N N N C C C C C C C H H H H H H H H H -0.215039 -0.221473 -0.123351 -0.084756 0.027495 -0.093134 -0.576799 -0.409450 -0.380548 0.161329 0.074665 0.202804 -0.043030 -0.745368 0.242827 0.255851 0.251843 0.258022 0.264287 0.241142 0.236802 0.335950 0.339930 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 O O N N N N N C C C C C C C -0.215039 -0.221473 -0.123351 -0.084756 0.027495 -0.093134 0.099082 0.089228 0.129317 0.161329 0.074665 0.202804 -0.043030 -0.003137 0.00000 -5.45239564e-01 -2.09436973e+00 4.64743670e-01 1.69340452e+02 9.26441545e+00 1.60947492e+02 3.83826607e-01 2.13411514e-01 6.36056033e+01 -7.8875 -5.3281 -0.0003 0.0006 0.0006 4.7306 41.6356 61.5731 93.6639 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 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