Gaussian 09 GINC-KIMIK2026 CBGUSER 000261629 EM64L-G09RevD.01 8-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 170.10449999999997 0 1 AuxInfo=1/0/N:12,13,10,11,6,7,8,9,3,4,5,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2,13.1/rA:20OO1NNN2C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s1;s2;;s6;s3s4s6;s3s5s7;s6;s7;s10;s11s12;s3;s10;s11;s12;s13;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20684.inp" -scrdir="/scratch/" chk=000261629.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000261629 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 3 3 3 4 4 5 6 6 6 7 7 10 10 11 11 12 12 13 4 20 5 8 9 14 8 19 9 7 8 10 9 11 12 15 13 16 13 17 18 1.4101 1.0106 1.1988 1.3721 1.4169 1.0127 1.4302 1.0279 1.4014 1.4385 1.4357 1.415 1.4323 1.4164 1.3766 1.0865 1.3762 1.0898 1.4291 1.0892 1.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 8 8 9 1 1 8 2 7 7 8 6 6 9 3 3 4 3 3 5 6 6 12 7 7 13 10 10 13 11 11 12 1 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 20 9 14 14 8 19 19 9 8 10 10 9 11 11 4 6 6 5 7 7 12 15 15 13 16 16 13 17 17 12 18 18 110.6508 110.0719 125.3315 124.5755 111.3708 108.5948 112.3186 119.9037 106.7672 120.3314 132.9012 107.5978 120.1528 132.248 121.2096 108.5984 129.808 127.788 106.9488 125.2629 118.3596 120.1458 121.4939 118.2954 119.3006 122.4038 121.3114 120.4777 118.2106 121.5489 120.3044 118.1467 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 20 20 9 9 14 14 8 8 14 14 1 1 19 19 2 2 8 8 10 10 7 7 10 10 7 7 8 8 6 6 11 11 6 6 9 9 6 6 15 15 7 7 16 16 10 10 17 17 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 4 4 8 8 8 8 9 9 9 9 8 8 8 8 9 9 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 8 19 4 6 4 6 5 7 5 7 3 6 3 6 3 7 9 11 9 11 3 4 3 4 12 15 12 15 3 5 3 5 13 16 13 16 13 17 13 17 12 18 12 18 11 18 11 18 65.9341 -58.2538 174.6588 1.1116 -6.9528 179.4999 178.4848 -1.3234 0.0816 -179.7266 55.0683 -132.9017 177.1267 -10.8434 -0.9651 178.8102 -0.3571 -179.9793 179.8033 0.1811 -0.4536 -173.2658 179.3573 6.5452 -0.274 179.426 179.9357 -0.3643 1.0068 -178.8075 -179.4346 0.7511 -0.0227 -179.8548 -179.5361 0.6317 0.2155 -179.9851 -179.4803 0.3191 -0.0384 -179.9254 179.7882 -0.0988 -0.0606 179.8288 -179.8644 0.025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 111 120 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 22449 LenC2= 3996 LenP2D= 14205. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 5.56D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01028 0.01159 0.01533 0.01598 0.01690 0.01701 0.01732 0.01774 0.01812 0.01931 0.01991 0.02069 0.02142 0.02171 0.02237 0.02823 0.03642 0.09960 0.14739 0.15818 0.16000 0.16001 0.16031 0.16703 0.21805 0.22046 0.22611 0.23157 0.24044 0.24592 0.24949 0.25145 0.31472 0.34740 0.34836 0.34919 0.35293 0.35628 0.37425 0.38037 0.39977 0.40691 0.40857 0.41061 0.42783 0.43338 0.44041 0.45371 0.46000 0.48100 0.48464 0.49718 0.55615 0.84406 RFO step: Lambda=-4.15526400D-06. 1 2 3 0.00249733 0.00000459 0.00000000 0.00002090 0.00002048 0.00002048 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 2.78271 1.88163 2.51080 2.57144 2.67971 1.93790 2.63729 1.94516 2.60481 2.74188 2.72630 2.68667 2.71409 2.68261 2.65178 2.07169 2.65316 2.06687 2.70766 2.06944 2.07036 1.80647 1.93761 2.25429 2.08894 1.97098 1.90819 2.01626 1.98245 1.85787 2.11179 2.31353 1.87563 2.09326 2.31430 2.15494 1.89391 2.23053 2.14292 1.85973 2.28043 2.06118 2.12415 2.09783 2.06572 2.09578 2.12168 2.11153 2.09135 2.08030 2.12287 2.08641 2.07390 2.12591 -1.88652 -3.06305 -0.00871 0.15370 -3.07515 -3.11909 0.00806 -0.04456 3.08258 -0.44881 2.79755 -2.66345 0.58292 0.00084 -3.12250 -0.00086 3.14000 3.13899 -0.00333 0.00580 3.05526 -3.13377 -0.08431 0.00699 -3.12669 -3.13687 0.01265 -0.00413 3.12145 3.13832 -0.01929 -0.00218 3.13947 3.13848 -0.00307 -0.00528 3.13969 3.12852 -0.00970 0.00394 -3.14011 -3.13771 0.00143 -0.00018 -3.13933 3.13806 -0.00109 -0.00115 -0.00014 -0.00005 0.00013 0.00003 -0.00014 -0.00033 -0.00010 -0.00027 0.00000 -0.00007 0.00006 -0.00001 0.00005 -0.00003 0.00002 -0.00001 0.00001 0.00007 0.00001 0.00001 -0.00010 -0.00004 -0.00030 0.00033 -0.00028 0.00005 0.00012 0.00005 -0.00004 0.00001 0.00002 0.00008 -0.00002 -0.00006 -0.00013 0.00003 0.00010 0.00029 -0.00004 -0.00025 0.00000 -0.00002 0.00002 0.00001 -0.00004 0.00003 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00004 0.00001 0.00000 0.00000 0.00002 0.00002 0.00002 0.00001 -0.00003 -0.00003 -0.00002 -0.00002 0.00006 0.00007 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00253 0.00018 -0.00019 0.00020 0.00033 -0.00032 -0.00102 -0.00098 -0.00038 0.00008 0.00006 -0.00008 0.00001 0.00000 -0.00027 -0.00011 -0.00028 -0.00002 0.00001 -0.00004 -0.00005 0.00089 -0.00004 -0.00150 0.00141 -0.00094 -0.00114 0.00180 0.00073 -0.00012 -0.00005 0.00018 0.00023 -0.00010 -0.00013 -0.00042 0.00008 0.00026 0.00139 -0.00015 -0.00126 0.00008 -0.00037 0.00029 0.00009 -0.00027 0.00018 -0.00001 0.00012 -0.00011 -0.00001 0.00011 -0.00009 0.00398 0.00429 0.00089 0.00001 0.00309 0.00221 0.00080 -0.00030 -0.00131 -0.00240 0.00028 0.00135 0.00156 0.00263 -0.00156 -0.00020 -0.00045 -0.00039 0.00014 0.00020 0.00027 -0.00069 -0.00041 -0.00136 -0.00017 -0.00105 0.00059 -0.00029 0.00045 -0.00072 0.00038 -0.00079 -0.00003 -0.00023 0.00005 -0.00015 -0.00002 -0.00032 0.00084 0.00055 -0.00017 -0.00015 0.00004 0.00006 0.00020 0.00018 0.00049 0.00047 -0.00128 -0.00048 -0.00011 0.00028 -0.00013 -0.00028 0.00021 0.00053 -0.00056 -0.00016 -0.00032 0.00020 -0.00004 0.00010 0.00003 0.00010 0.00008 0.00003 0.00020 0.00003 0.00004 -0.00021 -0.00012 -0.00190 0.00195 -0.00026 0.00148 -0.00065 -0.00005 -0.00008 0.00006 0.00002 0.00016 0.00003 -0.00019 -0.00053 0.00010 0.00047 0.00084 -0.00008 -0.00075 -0.00003 -0.00002 0.00005 -0.00003 -0.00017 0.00020 -0.00004 0.00005 -0.00002 0.00001 0.00006 -0.00007 -0.00061 -0.00045 -0.00088 -0.00035 0.00008 0.00061 0.00053 0.00149 -0.00050 0.00046 0.00314 0.00254 0.00186 0.00126 0.00218 0.00096 0.00183 0.00119 0.00103 0.00039 -0.00093 -0.00044 0.00000 0.00049 -0.00038 0.00083 -0.00142 -0.00021 -0.00202 -0.00094 -0.00128 -0.00019 -0.00031 0.00047 -0.00113 -0.00035 0.00030 0.00078 -0.00089 -0.00042 0.00023 0.00028 -0.00056 -0.00051 -0.00023 -0.00028 -0.00071 -0.00075 -0.00380 -0.00030 -0.00029 0.00048 0.00020 -0.00060 -0.00081 -0.00045 -0.00094 -0.00008 -0.00026 0.00012 -0.00002 0.00009 -0.00024 -0.00001 -0.00020 0.00001 0.00021 0.00000 -0.00001 0.00068 -0.00016 -0.00340 0.00335 -0.00129 0.00022 0.00104 0.00068 -0.00020 0.00000 0.00020 0.00039 -0.00007 -0.00032 -0.00095 0.00019 0.00073 0.00223 -0.00022 -0.00201 0.00005 -0.00039 0.00033 0.00006 -0.00043 0.00037 -0.00005 0.00018 -0.00013 0.00000 0.00016 -0.00016 0.00333 0.00389 0.00001 -0.00033 0.00316 0.00282 0.00133 0.00120 -0.00182 -0.00195 0.00346 0.00392 0.00339 0.00386 0.00062 0.00076 0.00138 0.00081 0.00116 0.00059 -0.00066 -0.00113 -0.00041 -0.00088 -0.00055 -0.00022 -0.00083 -0.00050 -0.00157 -0.00166 -0.00089 -0.00099 -0.00033 0.00024 -0.00108 -0.00050 0.00028 0.00046 -0.00005 0.00013 0.00007 0.00013 -0.00052 -0.00046 -0.00004 -0.00010 -0.00022 -0.00028 2.77891 1.88133 2.51051 2.57192 2.67991 1.93730 2.63648 1.94470 2.60387 2.74180 2.72604 2.68680 2.71407 2.68270 2.65154 2.07168 2.65296 2.06688 2.70787 2.06944 2.07035 1.80715 1.93744 2.25088 2.09229 1.96969 1.90841 2.01731 1.98313 1.85766 2.11179 2.31373 1.87602 2.09319 2.31397 2.15398 1.89410 2.23125 2.14515 1.85951 2.27842 2.06123 2.12376 2.09816 2.06578 2.09535 2.12206 2.11149 2.09153 2.08017 2.12287 2.08657 2.07374 2.12924 -1.88263 -3.06304 -0.00905 0.15686 -3.07232 -3.11776 0.00926 -0.04638 3.08064 -0.44535 2.80147 -2.66005 0.58677 0.00147 -3.12174 0.00052 3.14081 3.14015 -0.00274 0.00514 3.05413 -3.13418 -0.08519 0.00644 -3.12690 -3.13770 0.01214 -0.00570 3.11979 3.13742 -0.02028 -0.00251 3.13971 3.13740 -0.00357 -0.00500 3.14015 3.12847 -0.00957 0.00400 -3.13999 -3.13823 0.00097 -0.00021 -3.13943 3.13784 -0.00137 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001149 0.000145 0.009157 0.002497 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.758353e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 3 3 3 4 4 5 6 6 6 7 7 10 10 11 11 12 12 13 4 20 5 8 9 14 8 19 9 7 8 10 9 11 12 15 13 16 13 17 18 1.4725 0.9957 1.3287 1.3607 1.418 1.0255 1.3956 1.0293 1.3784 1.4509 1.4427 1.4217 1.4362 1.4196 1.4033 1.0963 1.404 1.0937 1.4328 1.0951 1.0956 -DE/DX = -0.0011|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 4 8 8 9 1 1 8 2 7 7 8 6 6 9 3 3 4 3 3 5 6 6 12 7 7 13 10 10 13 11 11 12 1 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 20 9 14 14 8 19 19 9 8 10 10 9 11 11 4 6 6 5 7 7 12 15 15 13 16 16 13 17 17 12 18 18 103.5029 111.0166 129.1611 119.6875 112.929 109.331 115.5234 113.5862 106.4478 120.9964 132.5556 107.4656 119.935 132.5994 123.4687 108.5131 127.7997 122.7802 106.5546 130.6589 118.097 121.7049 120.1965 118.3569 120.0795 121.5636 120.9819 119.8257 119.1921 121.6315 119.5424 118.8259 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = -0.0003|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-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 = 0.0|-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 D42 D43 D44 D45 D46 D47 20 20 9 9 14 14 8 8 14 14 1 1 19 19 2 2 8 8 10 10 7 7 10 10 7 7 8 8 6 6 11 11 6 6 9 9 6 6 15 15 7 7 16 16 10 10 17 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 4 4 8 8 8 8 9 9 9 9 8 8 8 8 9 9 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 8 19 4 6 4 6 5 7 5 7 3 6 3 6 3 7 9 11 9 11 3 4 3 4 12 15 12 15 3 5 3 5 13 16 13 16 13 17 13 17 12 18 12 18 11 18 11 121.8056 -108.0894 -175.4999 -0.4992 8.8063 -176.193 -178.7106 0.4616 -2.5532 176.619 -25.7149 160.288 -152.6043 33.3986 0.0482 -178.9058 -0.0495 179.909 179.851 -0.1905 0.3323 175.0536 -179.552 -4.8306 0.4003 -179.1459 -179.7293 0.7246 -0.2366 178.846 179.8123 -1.1052 -0.1249 179.8781 179.8214 -0.1756 -0.3022 179.8911 179.251 -0.5557 0.2256 -179.9153 -179.7774 0.0817 -0.0101 -179.8701 179.7978 -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|-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 0 170.10449999999997 AuxInfo=1/0/N:12,13,10,11,6,7,8,9,3,4,5,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2,13.1/rA:20OO1NNN2C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s1;s2;;s6;s3s4s6;s3s5s7;s6;s7;s10;s11s12;s3;s10;s11;s12;s13;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.472447 0.000000 2.895875 2.868426 0.000000 1.410096 5.287306 2.441724 0.000000 5.347637 1.198799 2.530777 4.934574 0.000000 3.620868 4.555276 2.280483 2.595393 3.672806 0.000000 4.561270 3.586661 2.289638 3.709803 2.516597 1.438510 0.000000 2.346001 4.187515 1.372124 1.430222 3.644780 1.435720 2.306993 0.000000 4.217583 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-0.11511 -0.21081 -0.08557 -0.05473 -0.11089 0.07353 -0.02687 0.06793 0.37487 0.04034 -0.16498 -0.23626 -0.25590 1.87201 -0.59202 -0.03160 -0.24012 -0.27326 -0.38484 -0.00068 -0.03003 -0.10580 -0.28460 -0.21111 -0.14886 0.14232 -0.02241 0.04592 0.07619 -0.05656 -0.07625 -0.00160 -0.10747 0.24626 -0.05082 -0.02266 -0.03370 0.00621 0.01138 0.00721 0.00570 0.00064 0.00681 0.00248 0.00748 0.02654 0.00546 -0.03718 -0.00455 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13252 0.85921 0.96496 0.92651 1.06059 1.37854 0.94978 0.38399 0.54562 0.20897 1.13253 0.85907 0.97858 0.90306 1.02154 1.37442 0.96763 0.19355 0.45633 0.34803 1.15915 0.83112 0.83512 0.71084 1.03058 0.97886 1.10966 0.18698 0.07504 0.42026 1.15954 0.83063 0.86228 0.80515 0.92040 0.95143 1.09956 0.11244 0.12050 0.38459 1.16001 0.82987 0.93286 0.72432 1.02033 1.03571 0.77770 0.04039 0.22214 0.22403 1.17424 0.81387 0.74737 0.45647 0.90134 0.91812 0.82986 -0.07142 -0.21661 0.24035 1.17431 0.81382 0.75618 0.44455 0.93027 0.90968 0.78629 -0.06447 -0.20892 0.21551 1.17432 0.81409 0.76246 0.29520 0.90464 0.81047 0.84669 0.10447 -0.01679 0.20363 1.17436 0.81392 0.76713 0.29175 0.87308 0.80797 0.89612 0.12300 0.11245 0.23489 1.17432 0.81404 0.75128 0.51909 0.92075 0.94164 0.77688 0.06338 0.17430 0.24575 1.17434 0.81402 0.75381 0.54126 0.91152 0.96386 0.75719 0.07140 0.18648 0.21650 1.17438 0.81415 0.75538 0.51280 0.93941 0.91736 0.76467 0.10337 0.01673 0.23963 1.17440 0.81413 0.75763 0.50948 0.94772 0.91508 0.75272 0.11169 -0.01236 0.24294 0.48236 0.15820 0.52038 0.25331 0.51304 0.21037 0.51802 0.24771 0.51721 0.24658 0.50381 0.20435 0.48041 0.17951 3.0343 -5.6691 -1.6156 6.6299 -74.6915 -78.5126 -74.9223 4.8221 2.7721 4.6359 1.3506 -2.4705 1.1198 4.8221 2.7721 4.6359 55.9136 -60.4948 -9.2405 49.1009 5.3047 -8.0795 -12.3244 0.2969 -13.7932 -11.3803 -1565.0251 -1388.8315 -97.1148 -24.9889 2.6910 55.1966 24.3691 22.9998 13.7566 -596.5836 -294.3355 -226.5948 15.3327 30.6858 8.9931 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.10449999999997 AuxInfo=1/0/N:12,13,10,11,6,7,8,9,3,4,5,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2,13.1/rA:20OO1NNN2C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s1;s2;;s6;s3s4s6;s3s5s7;s6;s7;s10;s11s12;s3;s10;s11;s12;s13;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.983285 0.000000 2.783995 2.677912 0.000000 1.472549 5.047187 2.427736 0.000000 5.159604 1.328660 2.455075 4.854548 0.000000 3.767250 4.525396 2.275894 2.548943 3.684397 0.000000 4.643059 3.663517 2.287840 3.680784 2.557840 1.450942 0.000000 2.391100 4.021192 1.360749 1.395593 3.596509 1.442696 2.317756 0.000000 4.177291 2.265159 1.418044 3.625496 1.378404 2.327852 1.436234 2.290533 0.000000 4.642605 5.918223 3.675435 3.261310 4.986956 1.421726 2.500240 2.622412 3.679044 0.000000 6.021985 4.581896 3.691427 4.969052 3.295265 2.485175 1.419574 3.664139 2.614959 2.891526 0.000000 5.992249 6.490546 4.641988 4.636895 5.365192 2.422737 2.829846 3.827021 4.239087 1.403263 2.476747 0.000000 6.568283 5.926230 4.643353 5.331231 4.668898 2.810548 2.424799 4.225100 3.822489 2.468235 1.403992 1.432832 0.000000 2.620548 2.375244 1.025492 2.806291 2.686017 3.279915 3.254329 2.160027 2.122007 4.657101 4.624676 5.663614 5.645701 0.000000 4.529867 6.699013 4.237538 3.128689 5.887724 2.204862 3.503159 2.976449 4.531939 1.096292 3.987661 2.172216 3.461599 5.131583 0.000000 6.795293 4.475616 4.244908 5.861425 3.147705 3.478883 2.183537 4.500405 2.941987 3.985261 1.093740 3.474538 2.185192 5.061518 5.081380 0.000000 6.787601 7.585634 5.681410 5.397483 6.453850 3.421981 3.924536 4.763675 5.333193 2.167257 3.454904 1.095100 2.186978 6.696277 2.499344 4.363529 0.000000 7.662030 6.736132 5.685787 6.419618 5.432406 3.905814 3.421503 5.319424 4.755633 3.446570 2.165264 2.183361 1.095585 6.672533 4.347244 2.516792 2.495196 0.000000 2.057042 5.925317 3.275561 1.029332 5.628547 2.794796 4.122394 2.060376 4.335094 3.079075 5.269576 4.474421 5.389176 3.734671 2.649366 6.248129 5.076590 6.442426 0.000000 0.995713 5.365838 3.315233 1.960755 5.645118 4.369188 5.241635 2.993004 4.723442 5.209652 6.625687 6.572858 7.172820 3.038059 5.032690 7.387775 7.344206 8.266777 2.578761 0.000000 1.0013659 0.7361771 0.4258226 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 140 140 140 140 140 MxSgAt= 20 MxSgA2= 20. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 22449 LenC2= 3990 LenP2D= 14151. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 5.98D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 140 140 140 140 140 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -622.640228844612 -622.642018642634 -0.001789798022 -622.227840866228 0.414177776406 -622.734724560545 -0.506883694318 -622.733646146782 0.001078413763 -622.793999106838 -0.060352960056 -622.829393897315 -0.035394790478 -622.832215754021 -0.002821856705 -622.832744978284 -0.000529224263 -622.832903632287 -0.000158654003 -622.832929045713 -0.000025413427 -622.832931950713 -0.000002905000 -622.832922818716 0.000009131997 -622.832922805862 0.000000012855 -622.832922933262 -0.000000127400 -622.832922964250 -0.000000030988 -622.832923031757 -0.000000067507 -622.832923034765 -0.000000003008 -622.832923034865 -0.000000000100 -622.832923034875 -0.000000000010 -622.832923034877 -0.000000000003 -622.832923035 21 6.206948750414e+02 -2.937182653641e+03 9.524708942299e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 939524096 MDV= 884939551 LenX= 884939551 LenY= 884918374 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.19379426e+00 -2.23038614e+00 -6.35639005e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.039075805 -0.011833482 -0.023873563 -0.140443849 0.030836342 0.003800061 0.011187472 0.000374534 -0.002096961 0.034047744 0.020143064 0.003666694 0.140289116 -0.027806707 -0.003809712 -0.009589685 -0.001242781 0.002783018 -0.008873627 0.003848158 -0.000091929 0.000387809 -0.010796852 0.008323521 0.000790642 -0.001580257 -0.000112467 -0.011856570 -0.010365096 0.000853157 -0.013401036 0.014303237 0.000138945 0.016000683 0.003413125 -0.001032255 0.015621806 -0.006240627 -0.000802046 -0.008682408 0.001763684 0.000491223 0.002098796 -0.007231385 0.000263149 0.000605278 0.002617193 -0.000163133 0.002988548 -0.003054094 -0.000090155 0.002613960 0.002061674 -0.000205283 0.005804195 -0.002502055 0.008314018 -0.000513068 0.003292324 0.003643715 0.140443849 0.027981668 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -622.864097487719 -622.864151389821 -0.000053902102 -622.864130774593 0.000020615228 -622.864152152466 -0.000021377874 -622.864155811502 -0.000003659036 -622.864156033946 -0.000000222443 -622.864156047748 -0.000000013802 -622.864156052473 -0.000000004725 -622.864156053239 -0.000000000766 -622.864156053252 -0.000000000013 -622.864156053264 -0.000000000012 -622.864156053 11 6.200604444139e+02 -2.928055503745e+03 9.484816222177e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 939524096 MDV= 884939551 LenX= 884939551 LenY= 884918374 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.849835 -18.746244 -14.111105 -14.073654 -14.051498 -10.018614 -9.958888 -9.939411 -9.935108 -9.933330 -9.922829 -9.922578 -9.921297 -1.032029 -0.974810 -0.931288 -0.834744 -0.794947 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7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13256 0.85922 0.96761 0.94008 0.86291 1.36117 1.14130 0.21482 0.52475 0.39252 1.13274 0.85898 0.98393 0.94318 0.89704 1.38209 1.00063 0.22199 0.51291 0.40140 1.15914 0.83112 0.83412 0.71296 1.03546 0.97293 1.11373 0.18916 0.09802 0.42480 1.15946 0.83078 0.85260 0.78561 0.79111 0.98368 1.20940 0.08825 0.17249 0.44823 1.16021 0.82976 0.93581 0.77982 0.90999 1.07548 0.77250 0.01806 0.24623 0.24904 1.17425 0.81390 0.74487 0.47789 0.88869 0.90986 0.84343 -0.06907 -0.19805 0.24248 1.17433 0.81384 0.75531 0.45149 0.92736 0.90194 0.78782 -0.07471 -0.22817 0.21736 1.17431 0.81409 0.76967 0.23139 0.91858 0.81644 0.83435 0.07308 -0.02343 0.18077 1.17432 0.81394 0.76765 0.28058 0.87468 0.81013 0.89920 0.10097 0.11041 0.23342 1.17437 0.81407 0.75071 0.54071 0.91209 0.93613 0.76710 0.06027 0.17198 0.24979 1.17437 0.81405 0.75301 0.55838 0.90517 0.95668 0.75325 0.06729 0.18430 0.22341 1.17441 0.81418 0.75521 0.52070 0.92965 0.91163 0.76273 0.10216 0.01622 0.24618 1.17443 0.81416 0.75793 0.52081 0.93935 0.91090 0.74586 0.11014 -0.00661 0.24622 0.46947 0.17299 0.51567 0.25800 0.51169 0.21793 0.51518 0.25410 0.51496 0.25303 0.49267 0.18239 0.47955 0.13782 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N N N C C C C C C C C H H H H H H H -0.396929 -0.334886 -0.371445 -0.321604 0.023074 0.171743 0.273432 0.210746 -0.065287 -0.377213 -0.389919 -0.233075 -0.213195 0.357546 0.226329 0.270377 0.230714 0.232018 0.324942 0.382633 0.00000 7.89954362e-01 -3.07877635e+00 -3.26779934e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0079 -7.8255 -0.8306 8.1215 -67.0335 -74.5902 -77.9505 16.4464 4.9388 2.3653 6.1579 -1.3988 -4.7590 16.4464 4.9388 2.3653 18.3712 -76.6603 7.7326 25.5165 -40.5562 -13.6600 -10.5092 5.7990 -2.6848 -12.0999 -1563.0415 -1244.3362 -86.0124 145.6798 51.3841 145.1544 6.8402 -11.1492 -9.5832 -498.8665 -326.9510 -232.6678 46.4843 29.9538 -1.0437 0 -622.8641561 6.631E-9 2.124E-4 4.578235,-1.0400008,-3.5382342,12.2275278,3.6718435,1.7585667 C01 [X(C8H7N3O2)] 0.7899544 -3.0787764 -0.3267799 @ 0.000988436 0.000165776 -0.000368920 0.000052887 0.000022836 0.000012462 -0.000180270 0.000456000 -0.000096026 -0.000820303 0.000062689 0.000234474 0.000228784 -0.000199026 0.000006545 -0.000081460 0.000000270 0.000005977 -0.000087492 0.000017695 -0.000009187 -0.000070333 -0.000410456 0.000077740 -0.000243886 0.000169368 0.000013491 0.000100315 0.000011506 0.000028514 0.000092447 0.000009774 -0.000033512 -0.000028666 -0.000097612 -0.000001172 -0.000032089 0.000077294 0.000010677 0.000108331 -0.000335127 0.000051204 -0.000024681 -0.000023190 -0.000004450 -0.000032314 0.000007016 0.000008165 0.000013160 -0.000000437 -0.000010919 0.000015681 -0.000013027 0.000000734 -0.000113272 0.000052121 -0.000018284 0.000114725 0.000026530 0.000092487 170.10449999999997 AuxInfo=1/0/N:12,13,10,11,6,7,8,9,3,4,5,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2,13.1/rA:20OO1NNN2C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s1;s2;;s6;s3s4s6;s3s5s7;s6;s7;s10;s11s12;s3;s10;s11;s12;s13;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000261629 EM64L-G09RevD.01 8-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C8H7N3O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 170.10449999999997 0 1 AuxInfo=1/0/N:12,13,10,11,6,7,8,9,3,4,5,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2,13.1/rA:20OO1NNN2C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s1;s2;;s6;s3s4s6;s3s5s7;s6;s7;s10;s11s12;s3;s10;s11;s12;s13;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21426.inp" -scrdir="/scratch/" chk=000261629-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000261629 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000979 0.000212 0.019232 0.005496 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.308370e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 736.6492978530 144 340 144 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.10449999999997 AuxInfo=1/0/N:12,13,10,11,6,7,8,9,3,4,5,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2,13.1/rA:20OO1NNN2C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s1;s2;;s6;s3s4s6;s3s5s7;s6;s7;s10;s11s12;s3;s10;s11;s12;s13;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.983286 0.000000 2.783996 2.677911 0.000000 1.472549 5.047187 2.427736 0.000000 5.159605 1.328659 2.455074 4.854548 0.000000 3.767250 4.525396 2.275894 2.548942 3.684397 0.000000 4.643059 3.663517 2.287840 3.680784 2.557840 1.450942 0.000000 2.391100 4.021192 1.360749 1.395593 3.596509 1.442697 2.317756 0.000000 4.177291 2.265159 1.418043 3.625496 1.378403 2.327852 1.436234 2.290534 0.000000 4.642605 5.918222 3.675435 3.261310 4.986955 1.421726 2.500240 2.622412 3.679044 0.000000 6.021985 4.581896 3.691427 4.969051 3.295266 2.485175 1.419574 3.664139 2.614959 2.891526 0.000000 5.992249 6.490545 4.641988 4.636895 5.365192 2.422737 2.829846 3.827022 4.239087 1.403263 2.476747 0.000000 6.568283 5.926230 4.643353 5.331230 4.668898 2.810548 2.424799 4.225101 3.822489 2.468234 1.403991 1.432833 0.000000 2.620549 2.375245 1.025492 2.806291 2.686017 3.279915 3.254329 2.160026 2.122007 4.657101 4.624676 5.663614 5.645701 0.000000 4.529867 6.699013 4.237538 3.128688 5.887724 2.204862 3.503160 2.976449 4.531939 1.096293 3.987662 2.172216 3.461600 5.131583 0.000000 6.795293 4.475615 4.244907 5.861425 3.147704 3.478883 2.183537 4.500406 2.941986 3.985261 1.093740 3.474539 2.185192 5.061518 5.081380 0.000000 6.787601 7.585634 5.681410 5.397484 6.453850 3.421981 3.924536 4.763676 5.333193 2.167257 3.454904 1.095100 2.186978 6.696277 2.499345 4.363529 0.000000 7.662030 6.736131 5.685787 6.419617 5.432406 3.905814 3.421503 5.319424 4.755633 3.446570 2.165263 2.183361 1.095585 6.672533 4.347245 2.516791 2.495195 0.000000 2.057042 5.925317 3.275562 1.029332 5.628547 2.794795 4.122394 2.060375 4.335094 3.079075 5.269575 4.474421 5.389176 3.734671 2.649365 6.248129 5.076591 6.442426 0.000000 0.995713 5.365838 3.315234 1.960756 5.645118 4.369188 5.241635 2.993004 4.723442 5.209653 6.625688 6.572858 7.172820 3.038059 5.032690 7.387775 7.344206 8.266777 2.578761 0.000000 C8H7N3O2 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 0 170.10449999999997 AuxInfo=1/0/N:12,13,10,11,6,7,8,9,3,4,5,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2,13.1/rA:20OO1NNN2C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s1;s2;;s6;s3s4s6;s3s5s7;s6;s7;s10;s11s12;s3;s10;s11;s12;s13;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;; 1.0013659 0.7361771 0.4258226 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 22449 LenC2= 3990 LenP2D= 14151. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 5.98D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 140 140 140 140 140 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -622.659201838262 -622.555947809158 0.103254029104 -622.502912803477 0.053035005681 -621.364506666395 1.138406137082 -621.364538931975 -0.000032265580 -621.547306924855 -0.182767992881 -621.751306257707 -0.203999332852 -618.958487578424 2.792818679284 -622.450365911633 -3.491878333209 -622.710275238659 -0.259909327026 -622.837637986108 -0.127362747449 -622.851978505968 -0.014340519861 -622.863286170881 -0.011307664913 -622.864010512451 -0.000724341570 -622.864123368262 -0.000112855811 -622.864146135763 -0.000022767501 -622.864150173181 -0.000004037418 -622.864151055799 -0.000000882618 -622.864151235313 -0.000000179514 -622.864151242817 -0.000000007504 -622.864151244311 -0.000000001494 -622.864151244423 -0.000000000112 -622.864151244463 -0.000000000041 -622.864151244461 0.000000000003 -622.864151244 24 6.200604724562e+02 -2.928055494075e+03 9.484815725211e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109022. IVT= 82762 IEndB= 82762 NGot= 939524096 MDV= 884939315 LenX= 884939315 LenY= 884918138 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56032377. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.16D-15 1.59D-09 XBig12= 1.05D+03 2.47D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.16D-15 1.59D-09 XBig12= 4.25D+02 5.60D+00. 60 vectors produced by pass 2 Test12= 7.16D-15 1.59D-09 XBig12= 1.78D+00 1.53D-01. 60 vectors produced by pass 3 Test12= 7.16D-15 1.59D-09 XBig12= 2.46D-03 5.74D-03. 51 vectors produced by pass 4 Test12= 7.16D-15 1.59D-09 XBig12= 4.59D-07 6.73D-05. 10 vectors produced by pass 5 Test12= 7.16D-15 1.59D-09 XBig12= 4.80D-11 9.95D-07. 2 vectors produced by pass 6 Test12= 7.16D-15 1.59D-09 XBig12= 4.27D-15 9.24D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 303 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 179.057 16.815 165.708 2.635 -2.715 47.969 426.324 143.467 552.990 2.686 -11.543 73.300 (Enter /mnt/data/applications/G09/g09/l716.exe) PT761.600S Thu Mar 8 11:52:42 2018 -18.84984 -18.74624 -14.11111 -14.07365 -14.05150 -10.01862 -9.95888 -9.93941 -9.93511 -9.93333 -9.92283 -9.92258 -9.92129 -1.03203 -0.97481 -0.93129 -0.83475 -0.79494 -0.72728 -0.71461 -0.68882 -0.62247 -0.60469 -0.57254 -0.53501 -0.52753 -0.50936 -0.47370 -0.45736 -0.43809 -0.41466 -0.40681 -0.40512 -0.39900 -0.37836 -0.34127 -0.33926 -0.33002 -0.32200 -0.30186 -0.28564 -0.28231 -0.25107 -0.24278 -0.18195 -0.14701 -0.11028 -0.06668 -0.04996 -0.01509 0.01535 0.02833 0.04309 0.07415 0.08955 0.10520 0.11676 0.12938 0.13090 0.14315 0.15942 0.17873 0.18628 0.20348 0.23068 0.23989 0.24354 0.25532 0.26659 0.28135 0.28892 0.30033 0.30882 0.31125 0.32167 0.34737 0.35812 0.36120 0.36800 0.37563 0.38183 0.39619 0.40498 0.41217 0.42453 0.43097 0.43494 0.45248 0.47285 0.48188 0.50313 0.50848 0.53824 0.54263 0.57729 0.58484 0.59027 0.59994 0.61050 0.64482 0.65416 0.66001 0.68877 0.69897 0.72115 0.72674 0.73422 0.75081 0.82523 0.83922 0.84957 0.85385 0.88499 0.90688 0.93281 0.95410 0.97372 0.98696 1.06029 1.08608 1.09750 1.14463 1.16703 1.19754 1.25315 1.34329 1.43071 1.44277 1.45796 1.53552 1.60594 22.25193 22.48507 22.54527 22.56166 22.62065 22.67697 22.69743 22.77120 31.40804 31.46528 31.49330 41.37831 41.49850 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N N N C C C C C C C C H H H H H H H -0.396928 -0.334888 -0.371393 -0.321658 0.023093 0.171499 0.273648 0.210880 -0.065316 -0.377206 -0.389999 -0.233052 -0.213203 0.357519 0.226323 0.270384 0.230703 0.232012 0.324948 0.382634 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N N N C C C C C C C C -0.014295 -0.334888 -0.013874 0.003290 0.023093 0.171499 0.273648 0.210880 -0.065316 -0.150883 -0.119615 -0.002349 0.018810 0.00000 -5.07470960e-01 -3.14023919e+00 3.02012653e-01 1.79057161e+02 1.68149548e+01 1.65707928e+02 2.63481307e+00 -2.71521567e+00 4.79690850e+01 -0.0011 -0.0003 0.0007 2.4834 4.6593 9.0569 76.7195 109.2132 124.6332 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 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