Gaussian 16 GINC-DALTON-N03 MUMA Title Card Required ES64L-G16RevC.01 3-Aug-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 30 30 C1[X(C6H4N2)] C1[X(C6H4N2)] RwB97XD Gen FOpt #p optfreq wb97xd/gen scrf=(smd,solvent=dimethylsulfoxide) int=ultrafine 100.0776 0 1 AuxInfo=1/0/N:1;2;3;6;8;10;7;12;4;5;9;11/rA:12nC0C0C0H0H0C0N0C0H0C0H0N0/rB:;;;;;;;;;;;/rC:2.3112,.6957,0;1.1113,1.4008,0;-.0971,.7051,0;3.2488,1.2403,0;1.1055,2.4848,0;-1.3331,1.433,0;-2.3298,2.0253,0;2.3112,-.6956,0;3.24,-1.2268,0;1.1113,-1.4008,0;1.1178,-2.4708,0;-.097,-.7052,0; g16 /home/support/apps/apps/gaussian/g16/l1.exe "/home/shared/scratch/Gau-1166808.inp" -scrdir="/home/shared/scratch/" chk=py_2-CN_R.chk nprocshared=20 mem=40GB #p opt freq wb97xd/gen scrf=(smd,solvent=dimethylsulfoxide) int=ultraf 1/18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=7,11=2,25=1,30=1,70=32201,71=1,72=21,74=-58,75=-5/1,2,3 4//1 5/5=2,38=5,53=21/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=6/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=7,6=1,11=2,25=1,30=1,70=32205,71=1,72=21,74=-58,75=-5,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=21/2 7//1,2,3,16 1/18=20,19=15,26=6/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title Card Required 1 2 3 4 5 6 7 8 9 10 11 12 12 12 12 1 1 12 14 12 1 12 1 14 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 14.0030740 0 0 0 1 1 0 2 0 1 0 1 2 -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 /home/support/apps/apps/gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 2 2 3 3 6 8 8 10 10 2 4 8 3 5 6 12 7 9 10 11 12 1.3917 1.0843 1.3913 1.3943 1.084 1.4344 1.4103 1.1594 1.07 1.3917 1.07 1.3943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 4 1 1 3 2 2 6 1 1 9 8 8 11 3 1 1 1 2 2 2 3 3 3 8 8 8 10 10 10 12 4 8 8 3 5 5 6 12 12 9 10 10 11 12 12 10 119.4083 120.4425 120.1492 119.6277 120.7501 119.6222 119.5759 119.9296 120.4945 119.7633 120.443 119.7937 120.0951 119.6272 120.2777 119.93 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A17 A18 3 3 6 6 7 7 5 5 -1 -2 179.7739 estimate D2E/DX2|estimate D2E/DX2 179.9992 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 4 4 8 8 2 2 4 4 1 1 5 5 2 6 1 1 9 9 8 11 1 1 1 1 1 1 1 1 2 2 2 2 3 3 8 8 8 8 10 10 2 2 2 2 8 8 8 8 3 3 3 3 12 12 10 10 10 10 12 12 3 5 3 5 9 10 9 10 6 12 6 12 10 10 11 12 11 12 3 3 -179.9997 0.0002 0.0001 -179.9999 -180.0 0.0 -0.0001 179.9999 179.9996 -0.0002 -0.0004 179.9998 0.0 -179.9997 179.9998 -0.0002 -0.0002 179.9998 0.0001 -179.9999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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. One-electron integral symmetry used in STVInt NBasis= 140 RedAO= T EigKep= 7.36D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Berny optimization. local minimum Step number 5 out of a maximum of 60 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01771 0.01973 0.02061 0.02126 0.02180 0.02196 0.02200 0.02202 0.04874 0.08484 0.15604 0.16002 0.16031 0.16089 0.21098 0.22096 0.25232 0.26842 0.34028 0.35486 0.35694 0.37068 0.37354 0.41824 0.43045 0.45978 0.46826 0.46907 0.53352 1.28093 -2.22571915e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2.63031 2.04927 2.62244 2.62977 2.04803 2.73368 2.53541 2.18991 2.04852 2.63768 2.05208 2.51943 2.09893 2.07369 2.11056 2.05128 2.12745 2.10446 2.08891 2.17539 2.01889 2.11578 2.07602 2.09138 2.10449 2.15148 2.02722 2.03851 3.13310 3.14159 -3.14159 -0.00000 0.00000 -3.14159 3.14159 0.00000 -0.00000 -3.14159 -3.14159 -0.00000 0.00000 3.14159 0.00000 3.14159 3.14159 -0.00000 0.00000 3.14159 0.00000 3.14159 0.00003 0.00000 0.00000 -0.00003 0.00001 -0.00004 -0.00001 -0.00000 0.00003 0.00000 -0.00003 -0.00003 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00000 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00002 -0.00002 0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00011 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00005 0.00001 -0.00001 -0.00005 0.00003 -0.00011 -0.00002 -0.00001 0.00006 0.00001 -0.00009 -0.00007 0.00003 -0.00002 -0.00001 -0.00006 0.00000 0.00006 -0.00013 0.00009 0.00004 -0.00001 0.00001 -0.00001 0.00003 0.00001 -0.00004 -0.00005 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00007 0.00000 0.00002 -0.00006 0.00003 -0.00011 -0.00002 -0.00000 0.00007 -0.00000 -0.00007 -0.00007 0.00002 -0.00001 -0.00001 -0.00006 0.00002 0.00004 -0.00012 0.00008 0.00004 0.00001 0.00000 -0.00001 0.00003 0.00001 -0.00005 -0.00003 -0.00016 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 2.63038 2.04927 2.62245 2.62972 2.04805 2.73358 2.53539 2.18991 2.04859 2.63767 2.05200 2.51936 2.09895 2.07368 2.11055 2.05122 2.12747 2.10450 2.08879 2.17546 2.01893 2.11579 2.07602 2.09137 2.10452 2.15150 2.02717 2.03848 3.13294 3.14159 3.14159 -0.00000 -0.00000 3.14159 3.14159 -0.00000 -0.00000 3.14159 3.14159 0.00000 -0.00000 -3.14159 -0.00000 -3.14159 3.14159 0.00000 -0.00000 -3.14159 -0.00000 -3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000013 0.000350 0.000086 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.242057e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 2 2 3 3 6 8 8 10 10 2 4 8 3 5 6 12 7 9 10 11 12 1.3919 1.0844 1.3877 1.3916 1.0838 1.4466 1.3417 1.1589 1.084 1.3958 1.0859 1.3332 -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 2 2 4 1 1 3 2 2 6 1 1 9 8 8 11 3 1 1 1 2 2 2 3 3 3 8 8 8 10 10 10 12 4 8 8 3 5 5 6 12 12 9 10 10 11 12 12 10 120.2599 118.8139 120.9261 117.5296 121.8937 120.5767 119.6858 124.6405 115.6737 121.2252 118.9474 119.8274 120.5783 123.2708 116.1509 116.7978 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A17 3 6 7 5 -1 179.5135 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 4 4 8 8 2 2 4 4 1 1 5 5 2 6 1 1 9 9 8 1 1 1 1 1 1 1 1 2 2 2 2 3 3 8 8 8 8 10 2 2 2 2 8 8 8 8 3 3 3 3 12 12 10 10 10 10 12 3 5 3 5 9 10 9 10 6 12 6 12 10 10 11 12 11 12 3 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 -180.0 0.0 -180.0 180.0 0.0 0.0 -180.0 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 (5D, 7F) 4 5 9 11 6-31g(d,p) 1 2 3 6 8 10 6-31g(d,p) 7 12 6-31+g(d,p) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 12 12 12 1.00e+00 60 F Grimme-D2 -0.0043714501 PCM SMD-Coulomb. Total charges None On-the-fly selection DiMethylSulfoxide 46.826000 2.007889 0 0 0 0 0 0 0 0 0 0 0 0 100.0776 AuxInfo=1/0/N:1;2;3;6;8;10;7;12;4;5;9;11/rA:12nC0C0C0H0H0C0N0C0H0C0H0N0/rB:;;;;;;;;;;;/rC:2.3112,.6957,0;1.1113,1.4008,0;-.0971,.7051,0;3.2488,1.2403,0;1.1055,2.4848,0;-1.3331,1.433,0;-2.3298,2.0253,0;2.3112,-.6956,0;3.24,-1.2268,0;1.1113,-1.4008,0;1.1178,-2.4708,0;-.097,-.7051,0; 0.000000 1.391731 0.000000 2.408240 1.394305 0.000000 1.084289 2.143493 3.388348 0.000000 2.157491 1.084023 2.147873 2.478438 0.000000 3.718076 2.444572 1.434411 4.585885 2.655698 0.000000 4.827665 3.497289 2.593824 5.633520 3.465854 1.159418 0.000000 1.391305 2.415535 2.785987 2.150997 3.401328 4.220384 5.379777 0.000000 2.135102 3.381691 3.855966 2.467076 4.281640 5.290348 6.449725 1.070000 0.000000 2.415539 2.801620 2.427995 3.397634 3.885631 3.742405 4.855866 1.391727 2.135803 0.000000 3.383858 3.871606 3.400354 4.279346 4.955623 4.609400 5.665759 2.138980 2.459927 1.070000 0.000000 2.785987 2.427987 1.410273 3.870276 3.409088 2.469712 3.527102 2.408234 3.377595 1.394309 2.143225 0.000000 C6H4N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 100.0776 AuxInfo=1/0/N:1;2;3;6;8;10;7;12;4;5;9;11/rA:12nC0C0C0H0H0C0N0C0H0C0H0N0/rB:;;;;;;;;;;;/rC:-1.447,1.2075,0;-.0554,1.1915,0;.6199,-.0284,0;-1.9685,2.1582,0;.5096,2.1166,0;2.0542,-.0437,0;3.2136,-.0514,0;-2.1657,.0163,0;-3.2354,.0413,0;-1.5027,-1.2073,0;-2.061,-2.1201,0;-.1086,-1.2359,0; 5.7969305 1.5448380 1.2197768 -14.48665 -14.48319 -10.38843 -10.36928 -10.35388 -10.32930 -10.32668 -10.31896 -1.05104 -1.02613 -0.91263 -0.89723 -0.77391 -0.73873 -0.66033 -0.59425 -0.58483 -0.54875 -0.51503 -0.49849 -0.48577 -0.46581 -0.45478 -0.44562 -0.37386 -0.36444 -0.35359 -0.00615 0.03313 0.07948 0.11806 0.13782 0.15331 0.16521 0.16581 0.18109 0.19334 0.20922 0.21230 0.23455 0.24045 0.26700 0.28967 0.29604 0.31389 0.35784 0.37934 0.39057 0.41036 0.57657 0.58215 0.59835 0.62231 0.63327 0.66106 0.68140 0.69964 0.72758 0.73751 0.74768 0.78802 0.80659 0.82632 0.83536 0.86496 0.89338 0.90332 0.91907 0.93218 0.93627 0.97163 0.97215 0.99733 1.00505 1.00554 1.05596 1.08340 1.10750 1.12209 1.17389 1.20794 1.25349 1.30342 1.32256 1.36942 1.37819 1.41667 1.46667 1.47338 1.51476 1.51784 1.54095 1.59346 1.60627 1.73901 1.80058 1.85019 1.86385 1.88049 1.90834 1.97375 1.99846 2.01155 2.02687 2.04761 2.06099 2.07213 2.10231 2.16255 2.18630 2.22020 2.22345 2.35919 2.36602 2.44150 2.46930 2.46948 2.52024 2.53521 2.53990 2.57199 2.60889 2.64683 2.66345 2.71397 2.72351 2.77545 2.82740 2.89608 2.92804 3.04601 3.08570 3.16567 3.24149 3.34246 3.36559 3.40914 3.47670 3.58471 3.96443 1-A. -7.8786 3.3756 -0.0000 8.5712 -53.0805 -41.6774 -47.0215 2.5968 -0.0000 0.0000 -5.8207 5.5824 0.2383 2.5968 -0.0000 0.0000 -105.9035 16.6805 -0.0000 -14.3686 -0.0173 -0.0001 -0.1022 0.3681 0.0001 0.0000 -1094.4983 -259.8366 -48.2238 8.8991 0.0001 11.5213 -0.0002 0.0001 -0.0002 -173.5424 -166.3538 -59.2438 -0.0001 0.0001 0.8324 0 0 0 0 0 0 0 0 0 0 0 0 100.0776 AuxInfo=1/0/N:1;2;3;6;8;10;7;12;4;5;9;11/rA:12nC0C0C0H0H0C0N0C0H0C0H0N0/rB:;;;;;;;;;;;/rC:2.3419,.7121,0;1.1402,1.4145,0;-.0378,.6736,0;3.2863,1.2451,0;1.1101,2.4978,0;-1.3134,1.356,0;-2.3305,1.9114,0;2.3058,-.6751,0;3.2179,-1.261,0;1.0672,-1.3187,0;1.0081,-2.403,0;-.0958,-.6668,0; 0.000000 1.391898 0.000000 2.380033 1.391617 0.000000 1.084429 2.152818 3.372921 0.000000 2.169320 1.083769 2.155356 2.511026 0.000000 3.711519 2.454225 1.446602 4.601011 2.678965 0.000000 4.823808 3.506041 2.605432 5.656175 3.490205 1.158853 0.000000 1.387733 2.392718 2.704015 2.156066 3.390765 4.150167 5.308958 0.000000 2.158854 3.387477 3.787127 2.507025 4.309462 5.232675 6.391255 1.084032 0.000000 2.397727 2.734157 2.278265 3.390781 3.816777 3.580706 4.688057 1.395799 2.151411 0.000000 3.388676 3.819769 3.249549 4.301029 4.901899 4.418102 5.455282 2.160925 2.487412 1.085912 0.000000 2.800646 2.420603 1.341680 3.885074 3.386607 2.361041 3.411908 2.401567 3.366472 1.333224 2.057391 0.000000 C6H4N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 100.0776 AuxInfo=1/0/N:1;2;3;6;8;10;7;12;4;5;9;11/rA:12nC0C0C0H0H0C0N0C0H0C0H0N0/rB:;;;;;;;;;;;/rC:-1.5052,1.1763,0;-.1139,1.2154,0;.5637,-.0002,0;-2.0777,2.0973,0;.4327,2.1512,0;2.0102,-.014,0;3.1691,-.0153,0;-2.1397,-.0579,0;-3.2211,-.1338,0;-1.3623,-1.2171,0;-1.8311,-2.1966,0;-.0291,-1.2038,0; 5.8504053 1.6020430 1.2576539 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 148 148 148 148 148 MxSgAt= 12 MxSgA2= 12. 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. One-electron integral symmetry used in STVInt NBasis= 140 RedAO= T EigKep= 6.99D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 148 148 148 148 148 MxSgAt= 12 MxSgA2= 12. 1 -3.09966062e+00 1.32804459e+00 -1.26963438e-06 1 2 3 4 5 6 7 8 9 10 11 12 6 6 6 1 1 6 7 6 1 6 1 7 -0.001476270 -0.002972126 0.000000049 -0.004084788 0.004893423 0.000000007 0.035493288 -0.060120968 0.000000628 0.000114413 -0.000047812 -0.000000118 0.000764347 0.000786703 0.000000109 -0.006094160 -0.009396139 -0.000001185 0.001717076 0.000445814 0.000000550 -0.003526330 0.007026711 -0.000000049 0.009347605 -0.005939366 -0.000000000 -0.037973967 0.063166385 -0.000000083 -0.009437912 -0.009927346 0.000000071 0.015156699 0.012084719 0.000000020 0.063166385 0.017666360 (Enter /home/support/apps/apps/gaussian/g16/l716.exe) Closed 1 1 1 -340.419405333315 -340.419431217117 -0.000025883802 -340.419432833054 -0.000001615936 -340.419432923059 -0.000000090005 -340.419432969126 -0.000000046067 -340.419432972596 -0.000000003470 -340.419432973173 -0.000000000577 -340.419432973227 -0.000000000054 -340.419432973225 0.000000000001 -340.419432973 9 3.380625567559e+02 -1.397387093288e+03 4.153997212374e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 5368709120 LenX= 5271233718 LenY= 5271211373 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. (Enter /home/support/apps/apps/gaussian/g16/l716.exe) PT1108.200S Thu Aug 3 23:58:53 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 C C C H H C N C H C H N -0.117014 -0.101949 0.166950 0.196651 0.206870 0.396639 -0.574965 -0.126727 0.190532 0.062711 0.203722 -0.503420 -0.00000 -14.47891 -14.47817 -10.38152 -10.36395 -10.34662 -10.32781 -10.32684 -10.31919 -1.07647 -1.02631 -0.92141 -0.89581 -0.76931 -0.74343 -0.66311 -0.59700 -0.58374 -0.54056 -0.52509 -0.50264 -0.48491 -0.46304 -0.45403 -0.44256 -0.38201 -0.37058 -0.35137 0.00319 0.03702 0.08914 0.11714 0.13983 0.15306 0.16409 0.16524 0.18020 0.19461 0.21086 0.21235 0.24113 0.24624 0.27361 0.28689 0.31175 0.31952 0.35658 0.38898 0.39118 0.43302 0.57880 0.58900 0.62505 0.63342 0.63772 0.66179 0.68401 0.69978 0.72998 0.73827 0.75543 0.79793 0.80993 0.81870 0.84228 0.87085 0.88660 0.90584 0.91648 0.93273 0.93477 0.96701 0.97745 1.00157 1.00417 1.00727 1.05661 1.07953 1.11099 1.11663 1.17500 1.21436 1.25799 1.30424 1.32255 1.36735 1.39355 1.43045 1.46584 1.48154 1.52385 1.52775 1.53740 1.59277 1.61987 1.74502 1.82328 1.86623 1.86917 1.87512 1.89448 1.97508 2.00427 2.01939 2.04757 2.06174 2.06891 2.07396 2.11928 2.18663 2.23961 2.24272 2.25540 2.37899 2.40098 2.44208 2.46460 2.47904 2.52100 2.53330 2.53877 2.57938 2.61340 2.64474 2.67463 2.75697 2.75851 2.77417 2.84334 2.89539 2.93669 3.04912 3.11304 3.16304 3.30506 3.33215 3.34852 3.40767 3.48175 3.59401 3.98447 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 C C C H H C N C H C H N -0.117317 -0.101279 0.166993 0.196899 0.209508 0.386201 -0.588491 -0.132202 0.192817 0.052885 0.187301 -0.453314 -0.00000 -3.13395325e+00 1.22665870e+00 1.98221495e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.9657 3.1179 0.0000 8.5542 -54.3959 -41.0481 -46.7679 2.1217 0.0000 0.0000 -6.9919 6.3559 0.6361 2.1217 0.0000 0.0000 -103.7302 14.6669 0.0000 -13.6711 0.9187 -0.0000 -0.1573 0.0297 0.0000 -0.0000 -1067.2074 -252.5245 -47.6062 2.0988 -0.0000 9.5226 -0.0001 0.0000 -0.0002 -172.8377 -161.8313 -58.4008 -0.0000 0.0000 0.7174 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -340.419433 8.079E-9 1.698E-5 -4.2390198,3.7661163,0.4729035,3.3298664,-0.0000019,-0.0000066 C01 [X(C6H4N2)] 3.3380264 -0.4288754 -0.000002 0.000025128 -0.000015310 -0.000000003 -0.000062465 0.000019065 0.000000010 0.000006071 -0.000006433 -0.000000021 0.000004590 -0.000008108 0.000000001 0.000007103 0.000009062 -0.000000000 0.000037887 -0.000009649 0.000000003 0.000009948 0.000011835 0.000000002 -0.000023586 0.000007019 -0.000000008 0.000016614 -0.000021579 0.000000001 -0.000023969 -0.000003741 0.000000019 -0.000012490 0.000027685 -0.000000004 0.000015170 -0.000009848 0.000000001 100.0776 AuxInfo=1/0/N:1;2;3;6;8;10;7;12;4;5;9;11/rA:12nC0C0C0H0H0C0N0C0H0C0H0N0/rB:;;;;;;;;;;;/rC:2.3419,.7121,0;1.1402,1.4145,0;-.0378,.6736,0;3.2863,1.2451,0;1.1101,2.4978,0;-1.3134,1.356,0;-2.3305,1.9114,0;2.3058,-.6751,0;3.2179,-1.261,0;1.0672,-1.3187,0;1.0081,-2.403,0;-.0958,-.6668,0; Gaussian 16 GINC-DALTON-N03 MUMA Title Card Required ES64L-G16RevC.01 30 C1[X(C6H4N2)] RwB97XD Gen Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/ChkBas Freq 0 0 0 0 0 0 0 0 0 0 0 0 100.0776 AuxInfo=1/0/N:1;2;3;6;8;10;7;12;4;5;9;11/rA:12nC0C0C0H0H0C0N0C0H0C0H0N0/rB:;;;;;;;;;;;/rC:2.3419,.7121,0;1.1402,1.4145,0;-.0378,.6736,0;3.2863,1.2451,0;1.1101,2.4978,0;-1.3134,1.356,0;-2.3305,1.9114,0;2.3058,-.6751,0;3.2179,-1.261,0;1.0672,-1.3187,0;1.0081,-2.403,0;-.0958,-.6668,0; Title Card Required Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 12 12 12 1 1 12 14 12 1 12 1 14 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 14.0030740 0 0 0 1 1 0 2 0 1 0 1 2 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 4.5500000 3.6000000 1.0000000 3.6000000 1.0000000 4.5500000 (Enter /home/support/apps/apps/gaussian/g16/l101.exe) Structure from the checkpoint file: "py_2-CN_R.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 2 2 3 3 6 8 8 10 10 2 4 8 3 5 6 12 7 9 10 11 12 1.3919 1.0844 1.3877 1.3916 1.0838 1.4466 1.3417 1.1589 1.084 1.3958 1.0859 1.3332 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 2 2 4 1 1 3 2 2 6 1 1 9 8 8 11 3 1 1 1 2 2 2 3 3 3 8 8 8 10 10 10 12 4 8 8 3 5 5 6 12 12 9 10 10 11 12 12 10 120.2599 118.8139 120.9261 117.5296 121.8937 120.5767 119.6858 124.6405 115.6737 121.2252 118.9474 119.8274 120.5783 123.2708 116.1509 116.7978 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A17 A18 3 3 6 6 7 7 5 5 -1 -2 179.5135 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 4 4 8 8 2 2 4 4 1 1 5 5 2 6 1 1 9 9 8 11 1 1 1 1 1 1 1 1 2 2 2 2 3 3 8 8 8 8 10 10 2 2 2 2 8 8 8 8 3 3 3 3 12 12 10 10 10 10 12 12 3 5 3 5 9 10 9 10 6 12 6 12 10 10 11 12 11 12 3 3 -180.0 0.0 0.0 -180.0 180.0 0.0 0.0 -180.0 -180.0 0.0 0.0 180.0 0.0 180.0 180.0 0.0 0.0 180.0 0.0 180.0 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.01637 0.01817 0.02399 0.02747 0.02908 0.03068 0.03674 0.04000 0.06318 0.08051 0.10795 0.11663 0.12264 0.13317 0.16921 0.19469 0.20863 0.22858 0.28924 0.34329 0.36591 0.37197 0.37331 0.37440 0.44206 0.45999 0.49274 0.53127 0.57102 1.27772 Angle between quadratic step and forces= 33.41 degrees. 1 2 0.00010992 0.00000001 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2.63031 2.04927 2.62244 2.62977 2.04803 2.73368 2.53541 2.18991 2.04852 2.63768 2.05208 2.51943 2.09893 2.07369 2.11056 2.05128 2.12745 2.10446 2.08891 2.17539 2.01889 2.11578 2.07602 2.09138 2.10449 2.15148 2.02722 2.03851 3.13310 3.14159 -3.14159 -0.00000 0.00000 -3.14159 3.14159 0.00000 -0.00000 -3.14159 -3.14159 -0.00000 0.00000 3.14159 0.00000 3.14159 3.14159 -0.00000 0.00000 3.14159 0.00000 3.14159 0.00003 0.00000 0.00000 -0.00003 0.00001 -0.00004 -0.00001 -0.00000 0.00003 0.00000 -0.00003 -0.00003 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00000 -0.00001 -0.00006 0.00002 -0.00010 -0.00001 -0.00000 0.00007 0.00002 -0.00007 -0.00007 0.00003 -0.00002 -0.00001 -0.00005 0.00000 0.00005 -0.00016 0.00008 0.00008 0.00002 0.00001 -0.00002 0.00003 0.00002 -0.00004 -0.00003 -0.00019 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00009 0.00000 -0.00001 -0.00006 0.00002 -0.00010 -0.00001 -0.00000 0.00007 0.00002 -0.00007 -0.00007 0.00003 -0.00002 -0.00001 -0.00005 0.00000 0.00005 -0.00016 0.00008 0.00008 0.00002 0.00001 -0.00002 0.00003 0.00002 -0.00004 -0.00003 -0.00019 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 2.63040 2.04927 2.62243 2.62971 2.04805 2.73358 2.53540 2.18991 2.04859 2.63769 2.05200 2.51936 2.09896 2.07368 2.11055 2.05123 2.12745 2.10451 2.08875 2.17546 2.01897 2.11579 2.07603 2.09136 2.10452 2.15150 2.02717 2.03847 3.13291 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 -0.00000 -0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000013 0.000416 0.000110 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.354511e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 2 2 3 3 6 8 8 10 10 2 4 8 3 5 6 12 7 9 10 11 12 1.3919 1.0844 1.3877 1.3916 1.0838 1.4466 1.3417 1.1589 1.084 1.3958 1.0859 1.3332 -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 2 2 4 1 1 3 2 2 6 1 1 9 8 8 11 3 1 1 1 2 2 2 3 3 3 8 8 8 10 10 10 12 4 8 8 3 5 5 6 12 12 9 10 10 11 12 12 10 120.2599 118.8139 120.9261 117.5296 121.8937 120.5767 119.6858 124.6405 115.6737 121.2252 118.9474 119.8274 120.5783 123.2708 116.1509 116.7978 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A17 3 6 7 5 -1 179.5135 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 4 4 8 8 2 2 4 4 1 1 5 5 2 6 1 1 9 9 8 1 1 1 1 1 1 1 1 2 2 2 2 3 3 8 8 8 8 10 2 2 2 2 8 8 8 8 3 3 3 3 12 12 10 10 10 10 12 3 5 3 5 9 10 9 10 6 12 6 12 10 10 11 12 11 12 3 -180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 -180.0 0.0 180.0 180.0 0.0 0.0 180.0 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 Grimme-D2 -0.0043977609 PCM SMD-Coulomb. Total charges None Matrix inversion DiMethylSulfoxide 46.826000 2.007889 0.000000 1.391898 0.000000 2.380033 1.391617 0.000000 1.084429 2.152818 3.372921 0.000000 2.169320 1.083769 2.155356 2.511026 0.000000 3.711519 2.454225 1.446602 4.601011 2.678965 0.000000 4.823808 3.506041 2.605432 5.656175 3.490205 1.158853 0.000000 1.387733 2.392718 2.704015 2.156066 3.390765 4.150167 5.308958 0.000000 2.158854 3.387477 3.787127 2.507025 4.309462 5.232675 6.391255 1.084032 0.000000 2.397727 2.734157 2.278265 3.390781 3.816777 3.580706 4.688057 1.395799 2.151411 0.000000 3.388676 3.819769 3.249549 4.301029 4.901899 4.418102 5.455282 2.160925 2.487412 1.085912 0.000000 2.800646 2.420603 1.341680 3.885074 3.386607 2.361041 3.411908 2.401567 3.366472 1.333224 2.057391 0.000000 C6H4N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 100.0776 AuxInfo=1/0/N:1;2;3;6;8;10;7;12;4;5;9;11/rA:12nC0C0C0H0H0C0N0C0H0C0H0N0/rB:;;;;;;;;;;;/rC:-1.5052,1.1763,0;-.1139,1.2154,0;.5637,-.0002,0;-2.0777,2.0973,0;.4327,2.1512,0;2.0102,-.014,0;3.1691,-.0153,0;-2.1397,-.0579,0;-3.2211,-.1338,0;-1.3623,-1.2171,0;-1.8311,-2.1966,0;-.0291,-1.2038,0; 5.8504053 1.6020430 1.2576539 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. One-electron integral symmetry used in STVInt NBasis= 140 RedAO= T EigKep= 6.99D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 148 148 148 148 148 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 1 1 -340.419432973229 -340.419432973 1 3.380625574619e+02 -1.397387088314e+03 4.153997155575e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 5368709120 LenX= 5271233718 LenY= 5271211373 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. Using compressed storage, NAtomX= 12. Will process 13 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 46.8260, EpsInf= 2.0079) 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. 3619 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=118296669. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 5368709120 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 7.82D-15 2.56D-09 XBig12= 6.13D+01 5.34D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 7.82D-15 2.56D-09 XBig12= 9.01D+00 8.73D-01. 36 vectors produced by pass 2 Test12= 7.82D-15 2.56D-09 XBig12= 4.31D-01 1.35D-01. 36 vectors produced by pass 3 Test12= 7.82D-15 2.56D-09 XBig12= 3.83D-03 1.89D-02. 36 vectors produced by pass 4 Test12= 7.82D-15 2.56D-09 XBig12= 4.27D-05 1.13D-03. 36 vectors produced by pass 5 Test12= 7.82D-15 2.56D-09 XBig12= 2.50D-07 8.47D-05. 35 vectors produced by pass 6 Test12= 7.82D-15 2.56D-09 XBig12= 1.15D-09 5.73D-06. 15 vectors produced by pass 7 Test12= 7.82D-15 2.56D-09 XBig12= 4.29D-12 2.84D-07. 3 vectors produced by pass 8 Test12= 7.82D-15 2.56D-09 XBig12= 1.58D-14 1.41D-08. InvSVY: IOpt=1 It= 1 EMax= 2.58D-15 Solved reduced A of dimension 269 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 151.692 0.452 102.799 -0.000 0.000 43.276 120.624 0.153 85.854 -0.000 0.000 39.315 (Enter /home/support/apps/apps/gaussian/g16/l716.exe) PT955.500S Thu Aug 3 23:59:43 2023 -14.47891 -14.47817 -10.38152 -10.36395 -10.34662 -10.32781 -10.32684 -10.31919 -1.07647 -1.02631 -0.92141 -0.89581 -0.76931 -0.74343 -0.66311 -0.59700 -0.58374 -0.54056 -0.52509 -0.50264 -0.48491 -0.46304 -0.45403 -0.44256 -0.38201 -0.37058 -0.35137 0.00319 0.03702 0.08914 0.11714 0.13983 0.15306 0.16409 0.16524 0.18020 0.19461 0.21086 0.21235 0.24113 0.24624 0.27361 0.28689 0.31175 0.31952 0.35658 0.38898 0.39118 0.43302 0.57880 0.58900 0.62505 0.63342 0.63772 0.66179 0.68401 0.69978 0.72998 0.73827 0.75543 0.79793 0.80993 0.81870 0.84228 0.87085 0.88660 0.90584 0.91648 0.93273 0.93477 0.96701 0.97745 1.00157 1.00417 1.00727 1.05661 1.07953 1.11099 1.11663 1.17500 1.21436 1.25799 1.30424 1.32255 1.36735 1.39355 1.43045 1.46584 1.48154 1.52385 1.52775 1.53740 1.59277 1.61987 1.74502 1.82328 1.86623 1.86917 1.87512 1.89448 1.97508 2.00427 2.01939 2.04757 2.06174 2.06891 2.07396 2.11928 2.18663 2.23961 2.24272 2.25540 2.37899 2.40098 2.44208 2.46460 2.47904 2.52100 2.53330 2.53877 2.57938 2.61340 2.64474 2.67463 2.75697 2.75851 2.77417 2.84334 2.89539 2.93669 3.04912 3.11304 3.16304 3.30506 3.33215 3.34852 3.40767 3.48175 3.59401 3.98447 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 C C C H H C N C H C H N -0.117316 -0.101279 0.166992 0.196899 0.209508 0.386201 -0.588491 -0.132202 0.192818 0.052885 0.187301 -0.453314 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 6 7 8 10 12 C C C C N C C N 0.079582 0.108228 0.166992 0.386201 -0.588491 0.060616 0.240185 -0.453314 -0.00000 -3.13395402e+00 1.22665947e+00 1.98222676e-06 1.51692451e+02 4.51601311e-01 1.02798932e+02 -8.03468405e-07 9.73772972e-05 4.32760281e+01 -24.3214 -11.8669 -8.3846 -0.0004 0.0006 0.0012 142.4328 171.7448 384.4840 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 142.4288 171.7430 384.4836 413.7492 486.5024 576.3021 582.2571 647.9337 764.1358 800.2651 811.2447 942.4534 1016.6320 1024.2992 1053.4939 1084.2696 1131.8085 1183.1303 1243.7992 1330.3079 1336.3522 1481.7266 1518.9334 1662.2642 1667.6399 2379.2768 3225.3655 3246.1497 3257.2600 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4 0.115713e+01 0.063382 0.145943 5 0.110569e+01 0.043634 0.100471 6 0.106607e+01 0.027785 0.063977 7 0.106408e+01 0.026973 0.062107 0.100000e+01 0.000000 0.000000 0.417098e+08 7.620238 17.546247 0.252789e+06 5.402757 12.440309 Title Card Required ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.9657 3.1179 0.0000 8.5542 -54.3958 -41.0481 -46.7679 2.1217 0.0000 0.0000 -6.9919 6.3559 0.6361 2.1217 0.0000 0.0000 -103.7302 14.6669 0.0000 -13.6711 0.9187 -0.0000 -0.1573 0.0297 0.0000 -0.0000 -1067.2074 -252.5244 -47.6062 2.0988 -0.0000 9.5226 -0.0001 0.0000 -0.0002 -172.8377 -161.8313 -58.4008 -0.0000 0.0000 0.7174 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -340.419433 2.948E-9 1.698E-5 0.088462 0.0943935 -340.3250395 -340.3240953 -340.3611525 -4.2390195,3.7661175,0.472902,3.3298663,-0.0000019,-0.0000066 C01 [X(C6H4N2)] 3.3380275 -0.4288751 -0.000002 0.3081217 0.0754562 -0.0000004 -0.0128247 0.1230732 -0.0000002 -0.0000004 -0.0000003 -0.0774037 -0.3920848 0.0744306 0.0000001 0.057333 -0.0062889 -0.0000001 0. 0. -0.073172 0.4439 -0.1093688 0. 0.375515 0.3319483 -0.0000005 -0.0000005 -0.0000002 0.1943404 0.0040956 -0.0591168 0.0000002 -0.0677586 0.0929975 0.0000001 0.0000003 0.0000001 0.1557776 0.1389416 0.0119815 0. 0.0229012 0.0073396 0.0000002 0. 0.0000003 0.1769722 0.7379735 -0.2500374 0. -0.324944 0.267262 0.0000002 0. 0.0000002 0.2248515 -0.8093942 0.1783876 0. 0.2060495 -0.5304498 0. 0. 0. -0.4515814 0.0874305 -0.3021011 0.0000003 0.0571079 -0.3251859 0.0000003 -0.0000002 0.0000006 -0.0794848 0.0193754 0.0794188 0. 0.0731101 0.0788539 0. 0. 0. 0.1630377 -0.0322499 0.381595 -0.0000004 -0.0699528 0.5086025 -0.0000006 0.0000001 -0.0000011 0.0379478 0.0975062 -0.0196046 0. 0.0268268 -0.0721101 0.0000003 0. 0.0000005 0.1475628 -0.6036155 -0.0610411 0.0000002 -0.3433634 -0.4760423 0.0000004 0.0000005 0. -0.4188481 140.038481|-20.8372866|114.4529017|-0.0000475|-0.000085|43.2760281 0.000025168 -0.000015349 -0.000000003 -0.000062455 0.000019086 0.000000010 0.000006052 -0.000006325 -0.000000021 0.000004581 -0.000008114 0.000000001 0.000007097 0.000009056 -0.000000000 0.000037848 -0.000009640 0.000000003 0.000009970 0.000011812 0.000000002 -0.000023514 0.000007086 -0.000000008 0.000016604 -0.000021578 0.000000001 -0.000024010 -0.000003784 0.000000019 -0.000012493 0.000027678 -0.000000004 0.000015152 -0.000009926 0.000000001 100.0776 AuxInfo=1/0/N:1;2;3;6;8;10;7;12;4;5;9;11/rA:12nC0C0C0H0H0C0N0C0H0C0H0N0/rB:;;;;;;;;;;;/rC:2.3419,.7121,0;1.1402,1.4145,0;-.0378,.6736,0;3.2863,1.2451,0;1.1101,2.4978,0;-1.3134,1.356,0;-2.3305,1.9114,0;2.3058,-.6751,0;3.2179,-1.261,0;1.0672,-1.3187,0;1.0081,-2.403,0;-.0958,-.6668,0;