Gaussian 09 GINC-KIMIK2028 CBGUSER 000140119 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 78.0522 0 1 AuxInfo=1/0/N:4,6,5,3,2,1/CRV:2.3,3.3,4.2,5.2/rA:11NN2N2CC3C3HHHHH/rB:s1;s2;s1;s1;s3s5;s4;s4;s4;s5;s6;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28048.inp" -scrdir="/scratch/" chk=000140119.chk nprocshared=4 mem=7GB #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 000140119 1 2 3 4 5 6 7 8 9 10 11 14 14 14 12 12 12 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 1 1 2 3 4 4 4 5 5 6 2 4 5 3 6 7 8 9 6 10 11 1.3428 1.441 1.3609 1.3285 1.3673 1.0927 1.0928 1.0927 1.3723 1.0807 1.0793 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 4 1 2 1 1 1 7 7 8 1 1 6 3 3 5 1 1 1 2 3 4 4 4 4 4 4 5 5 5 6 6 6 4 5 5 3 6 7 8 9 8 9 9 6 10 10 5 11 11 120.6684 111.6454 127.6857 107.2668 107.8949 109.4276 108.3799 108.3926 110.0011 110.0042 110.5935 103.5583 123.3967 133.045 109.6346 121.9665 128.399 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 2 2 2 5 5 5 2 2 4 4 1 2 2 1 1 10 10 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 5 5 5 5 2 2 4 4 4 4 4 4 5 5 5 5 3 6 6 6 6 6 6 3 3 7 8 9 7 8 9 6 10 6 10 6 5 11 3 11 3 11 -179.803 -0.0379 179.9622 -60.0792 59.9922 0.2381 120.1966 -119.7319 0.0398 -179.9437 179.7845 -0.199 0.0191 0.0055 179.9748 -0.027 -179.9937 179.9541 -0.0126 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 57 100 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 11 11 11 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= 1081 NPrTT= 5601 LenC2= 1073 LenP2D= 4349. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 70 RedAO= T EigKep= 4.36D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01149 0.01654 0.02140 0.02274 0.02320 0.02383 0.07710 0.07714 0.13757 0.16000 0.16009 0.16120 0.16685 0.17411 0.25022 0.31434 0.33986 0.34497 0.34514 0.34860 0.36062 0.36217 0.41301 0.47814 0.50306 0.54168 0.61935 RFO step: Lambda=-3.49696308D-05 EMin= 1.14931225D-02 1 2 3 0.00185552 0.00000488 0.00000000 0.00000367 0.00000114 0.00000114 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 2.66047 2.77212 2.61092 2.56439 2.64110 2.08094 2.08323 2.08328 2.64881 2.05239 2.05332 2.08469 1.93357 2.26493 1.85893 1.89620 1.90989 1.91743 1.91766 1.90934 1.90935 1.90009 1.82769 2.14901 2.30649 1.90839 2.11338 2.26142 -3.14140 0.00008 -3.13912 -1.04260 1.04738 0.00260 2.09912 -2.09408 -0.00021 3.14128 3.14126 -0.00043 0.00008 -0.00021 -3.14158 0.00026 3.14159 -3.14122 0.00011 0.00095 -0.00034 -0.00130 -0.00218 -0.00109 -0.00027 -0.00021 -0.00021 -0.00071 -0.00008 -0.00013 -0.00024 -0.00020 0.00044 -0.00070 0.00116 0.00010 0.00014 0.00014 -0.00016 -0.00016 -0.00007 0.00031 0.00009 -0.00040 -0.00057 0.00042 0.00015 0.00000 0.00000 0.00000 -0.00004 0.00004 0.00000 -0.00004 0.00005 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00484 -0.00031 -0.00181 0.00003 -0.00040 -0.00004 -0.00014 -0.00013 -0.00059 -0.00013 -0.00001 -0.00019 -0.00246 0.00264 0.00019 0.00012 0.00025 -0.00057 -0.00052 0.00031 0.00029 0.00025 0.00248 -0.00110 -0.00138 -0.00034 -0.00095 0.00129 -0.00016 0.00009 0.00023 0.00041 0.00004 -0.00007 0.00011 -0.00026 -0.00014 -0.00002 0.00014 0.00025 0.00001 -0.00010 -0.00008 0.00014 0.00012 0.00001 -0.00001 0.00372 -0.00093 -0.00241 -0.00409 -0.00170 -0.00064 -0.00049 -0.00050 -0.00146 0.00002 -0.00032 -0.00240 0.00083 0.00157 -0.00438 0.00533 0.00037 0.00118 0.00114 -0.00123 -0.00126 -0.00022 0.00112 0.00149 -0.00261 -0.00290 0.00234 0.00057 -0.00008 -0.00026 0.00009 -0.00047 0.00071 0.00032 -0.00025 0.00093 0.00072 0.00037 0.00052 0.00017 -0.00032 0.00079 0.00018 -0.00091 -0.00024 -0.00052 0.00016 0.00856 -0.00124 -0.00422 -0.00406 -0.00209 -0.00069 -0.00063 -0.00063 -0.00205 -0.00011 -0.00033 -0.00258 -0.00163 0.00421 -0.00419 0.00545 0.00061 0.00061 0.00062 -0.00092 -0.00097 0.00003 0.00361 0.00038 -0.00399 -0.00324 0.00138 0.00186 -0.00024 -0.00018 0.00032 -0.00006 0.00074 0.00025 -0.00013 0.00067 0.00058 0.00035 0.00065 0.00042 -0.00031 0.00069 0.00010 -0.00077 -0.00011 -0.00051 0.00015 2.66904 2.77088 2.60671 2.56032 2.63901 2.08026 2.08260 2.08264 2.64676 2.05228 2.05300 2.08210 1.93195 2.26914 1.85474 1.90165 1.91051 1.91803 1.91828 1.90841 1.90838 1.90012 1.83129 2.14939 2.30250 1.90515 2.11477 2.26327 3.14154 -0.00010 -3.13880 -1.04266 1.04812 0.00285 2.09899 -2.09341 0.00038 -3.14155 -3.14127 -0.00001 -0.00023 0.00048 -3.14147 -0.00052 3.14148 3.14145 0.00026 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002183 0.000514 0.006325 0.001855 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.248381e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 1 1 2 3 4 4 4 5 5 6 2 4 5 3 6 7 8 9 6 10 11 1.4079 1.4669 1.3816 1.357 1.3976 1.1012 1.1024 1.1024 1.4017 1.0861 1.0866 -DE/DX = 0.001|-DE/DX = -0.0003|-DE/DX = -0.0013|-DE/DX = -0.0022|-DE/DX = -0.0011|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0007|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 2 2 4 1 2 1 1 1 7 7 8 1 1 6 3 3 5 1 1 1 2 3 4 4 4 4 4 4 5 5 5 6 6 6 4 5 5 3 6 7 8 9 8 9 9 6 10 10 5 11 11 119.4439 110.7855 129.7707 106.5091 108.6441 109.4289 109.8604 109.8739 109.3969 109.3976 108.8672 104.7187 123.1291 132.1522 109.3426 121.0879 129.5695 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0007|-DE/DX = 0.0012|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = -0.0006|-DE/DX = 0.0004|-DE/DX = 0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 4 5 2 2 2 5 5 5 2 2 4 4 1 2 2 1 1 10 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 5 5 5 2 2 4 4 4 4 4 4 5 5 5 5 3 6 6 6 6 6 3 3 7 8 9 7 8 9 6 10 6 10 6 5 11 3 11 3 180.0109 0.0048 -179.8584 -59.7365 60.0104 0.1491 120.271 -119.9821 -0.0119 -180.0178 -180.0189 -0.0248 0.0046 -0.0123 -179.9991 0.0146 179.9999 180.0213 -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 78.0522 AuxInfo=1/0/N:4,6,5,3,2,1/CRV:2.3,3.3,4.2,5.2/rA:11NN2N2CC3C3HHHHH/rB:s1;s2;s1;s1;s3s5;s4;s4;s4;s5;s6;/rC:;;;;;;;;;;; 0.000000 1.342831 0.000000 2.151094 1.328519 0.000000 1.441003 2.419437 3.521677 0.000000 1.360861 2.236796 2.239137 2.515168 0.000000 2.147305 2.179601 1.367266 3.562950 1.372345 0.000000 2.077971 3.312626 4.222182 1.092706 2.636801 3.922733 0.000000 2.064870 2.705177 3.883748 1.092772 3.195317 4.106763 1.790251 0.000000 2.064979 2.704760 3.881612 1.092702 3.192960 4.103803 1.790227 1.796705 0.000000 2.153824 3.260658 3.304296 2.846630 1.080722 2.252990 2.523534 3.578645 3.575992 0.000000 3.206531 3.203125 2.144056 4.596235 2.210968 1.079339 4.846489 5.145762 5.142098 2.780994 0.000000 9.3526361 3.7794937 2.7392040 -9.92384 -1.03919 -0.85713 -0.75067 -0.69038 -0.58290 -0.54370 -0.49438 -0.45792 -0.42148 -0.41304 -0.38193 -0.37968 -0.26780 -0.26244 -0.24140 -0.21369 -0.04286 0.00567 0.07158 0.08261 0.10368 0.12450 0.14047 0.14864 0.16066 0.19881 0.20906 0.21068 0.22146 0.29558 0.30997 0.32278 0.35830 0.37067 0.37497 0.39948 0.44482 0.48325 0.48943 0.49780 0.50220 0.58274 0.59643 0.60835 0.65040 0.73938 0.79215 0.82806 0.88083 0.96848 0.98014 1.05203 1.05573 1.09743 1.16842 1.23013 1.37494 1.44807 22.33767 22.51128 22.63201 31.30376 31.44496 31.52216 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 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 -14.09176 -14.04917 -14.01570 -9.95271 -9.94821 -9.92384 -1.03919 -0.85713 -0.75067 -0.69038 -0.58290 -0.54370 -0.49438 -0.45792 -0.42148 -0.41304 -0.38193 -0.37968 -0.26780 -0.26244 -0.24140 -0.21369 -0.04286 0.00567 0.07158 0.08261 0.10368 0.12450 0.14047 0.14864 0.16066 0.19881 0.20906 0.21068 0.22146 0.29558 0.30997 0.32278 0.35830 0.37067 0.37497 0.39948 0.44482 0.48325 0.48943 0.49780 0.50220 0.58274 0.59643 0.60835 0.65040 0.73938 0.79215 0.82806 0.88083 0.96848 0.98014 1.05203 1.05573 1.09743 1.16842 1.23013 1.37494 1.44807 22.33767 22.51128 22.63201 31.30376 31.44496 31.52216 0.59294 -0.00054 0.00002 -0.00001 -0.00003 0.00000 -0.08328 -0.08816 0.00044 0.01578 -0.00378 -0.05017 -0.01181 0.00007 0.01183 -0.00049 -0.00890 0.00014 0.01014 -0.00019 -0.00007 -0.02759 -0.00014 0.00005 -0.03960 0.03720 0.05021 0.01489 -0.00223 -0.00005 0.01838 -0.01954 -0.00066 -0.03954 0.02051 -0.00011 0.02870 -0.04167 -0.01692 0.00531 -0.00009 0.02070 -0.00479 -0.00056 0.02842 -0.01720 0.00396 0.00014 0.02157 0.00000 0.00690 0.01272 -0.00650 0.01613 -0.00025 -0.02699 -0.05758 -0.00029 0.00753 -0.00326 0.06123 0.03799 -0.08825 -0.05774 -0.01008 -0.01036 0.00982 -1.08379 -1.35299 -0.31181 0.44320 -0.00033 0.00004 0.00006 0.00005 -0.00002 -0.10682 -0.11386 0.00079 0.02058 -0.00484 -0.06577 -0.01538 0.00010 0.01556 -0.00051 -0.01181 0.00019 0.01337 -0.00025 -0.00009 -0.03664 -0.00018 0.00006 -0.05242 0.04810 0.06531 0.01835 -0.00399 -0.00007 0.02376 -0.02559 -0.00087 -0.05279 0.02799 -0.00016 0.03957 -0.05665 -0.02466 0.01026 -0.00009 0.02988 -0.00565 -0.00081 0.04151 -0.02454 0.00649 0.00019 0.03120 0.00001 0.00835 0.01886 -0.00892 0.02537 0.00041 -0.04611 -0.09409 -0.00048 0.01228 -0.00432 0.10432 0.06496 -0.15007 -0.09798 0.00659 0.00671 -0.00655 1.18277 1.48490 0.34322 0.01466 -0.00022 -0.00030 -0.00018 -0.00003 0.00014 0.30500 0.33374 -0.00581 -0.06068 0.01410 0.20543 0.04651 -0.00035 -0.04778 -0.00054 0.03697 -0.00057 -0.04555 0.00083 0.00030 0.12018 0.00055 -0.00019 0.16425 -0.11335 -0.15496 -0.01707 0.03856 0.00029 -0.05383 0.06341 0.00259 0.16080 -0.10889 0.00071 -0.17400 0.21806 0.14354 -0.11413 -0.00054 -0.13846 -0.02011 0.00439 -0.23244 0.13097 -0.03164 -0.00073 -0.15278 -0.00029 -0.01508 -0.11314 0.01362 -0.15360 -0.01600 0.43944 0.81605 0.00391 -0.09601 0.01574 -1.04086 -0.60864 1.63145 1.00606 -0.00018 0.00973 -0.00398 -0.29291 -0.41235 -0.09143 -0.01476 0.00233 0.00092 0.00125 -0.00023 -0.00136 0.19144 0.27073 0.00774 -0.08999 0.04639 0.17071 0.05948 -0.00012 -0.03768 0.00392 0.04170 -0.00077 -0.03330 0.00073 0.00038 0.26205 0.00124 -0.00044 0.61982 -0.86882 -1.36070 -0.64355 -0.11619 0.00041 -0.35922 0.62540 0.01108 0.68455 0.00037 -0.00080 0.24910 0.23267 -0.66406 0.81525 0.01439 -0.52899 0.86981 0.00078 0.12730 -0.24191 -0.88549 -0.00531 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59 60 61 62 63 64 65 66 67 68 69 70 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 1.15928 0.83092 0.86013 0.60291 1.00526 0.96727 1.10932 0.04835 0.05994 0.39224 1.16017 0.82990 0.92607 0.84145 0.86556 1.02679 0.91026 0.03096 0.19739 0.27522 1.16001 0.83007 0.91550 0.77714 0.97758 1.01838 0.86154 0.12153 0.13149 0.28992 1.17419 0.81443 0.74202 0.67616 0.75975 0.97960 0.98404 0.05712 0.18735 0.21504 1.17430 0.81438 0.76691 0.40636 0.89611 0.89930 0.84640 0.05759 0.11134 0.24257 1.17433 0.81428 0.77353 0.45484 0.95849 0.85601 0.82798 0.13556 0.06712 0.24072 0.51339 0.26081 0.51183 0.22716 0.51186 0.22711 0.51068 0.21297 0.51372 0.22010 3.4560 -3.8871 0.0036 5.2013 -31.0881 -36.9267 -36.0247 2.8940 0.0029 -0.0025 3.5918 -2.2469 -1.3449 2.8940 0.0029 -0.0025 3.5589 -9.9058 -0.0054 0.9748 -6.7312 0.0030 -0.1122 3.9991 -0.0036 0.0060 -371.8251 -172.2565 -41.6884 17.0579 -0.0415 -4.8369 -0.0029 0.0074 0.0078 -93.4042 -72.2610 -38.8323 -0.0247 -0.0154 0.6031 0 0 0 0 0 0 0 0 0 0 0 78.0522 AuxInfo=1/0/N:4,6,5,3,2,1/CRV:2.3,3.3,4.2,5.2/rA:11NN2N2CC3C3HHHHH/rB:s1;s2;s1;s1;s3s5;s4;s4;s4;s5;s6;/rC:;;;;;;;;;;; 0.000000 1.407861 0.000000 2.215707 1.357014 0.000000 1.466944 2.482827 3.601669 0.000000 1.381642 2.295988 2.283803 2.579535 0.000000 2.204032 2.237729 1.397610 3.650801 1.401688 0.000000 2.106943 3.391917 4.318647 1.101188 2.717200 4.027471 0.000000 2.113291 2.777697 3.978912 1.102399 3.277222 4.212605 1.798396 0.000000 2.113479 2.779809 3.980030 1.102423 3.275935 4.212132 1.798424 1.793495 0.000000 2.174557 3.328472 3.352168 2.921783 1.086077 2.277628 2.622218 3.669903 3.667636 0.000000 3.271586 3.261295 2.168461 4.696179 2.255162 1.086571 4.969731 5.262528 5.261743 2.822905 0.000000 8.9383109 3.5992162 2.6089113 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= 70 70 70 70 70 MxSgAt= 11 MxSgA2= 11. 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 11 11 11 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 11 11 11 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 11 11 11 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= 1081 NPrTT= 5601 LenC2= 1073 LenP2D= 4324. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 70 RedAO= T EigKep= 4.55D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 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= 70 70 70 70 70 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -281.066398358177 -281.061408985550 0.004989372627 -281.130475429545 -0.069066443995 -281.138825618179 -0.008350188634 -281.148594618550 -0.009769000371 -281.149220644377 -0.000626025827 -281.149234994185 -0.000014349808 -281.149238204386 -0.000003210200 -281.149239136042 -0.000000931656 -281.149229736979 0.000009399063 -281.149229758655 -0.000000021676 -281.149229751020 0.000000007634 -281.149229761154 -0.000000010133 -281.149229761226 -0.000000000072 -281.149229761230 -0.000000000004 -281.149229761231 -0.000000000002 -281.149229761 16 2.804315036919e+02 -1.111882771603e+03 3.219780767687e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4013263. IVT= 34112 IEndB= 34112 NGot= 939524096 MDV= 936401130 LenX= 936401130 LenY= 936395789 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.35969337e+00 -1.52930708e+00 1.42745906e-03 1 2 3 4 5 6 7 8 9 10 11 7 7 7 6 6 6 1 1 1 1 1 0.023122579 -0.024779647 0.000140524 0.004735812 0.045844455 -0.000049300 -0.025413095 0.016122585 -0.000005269 0.005657634 0.003351679 -0.000137803 0.010039904 -0.021581102 -0.000043426 -0.029680517 -0.018004857 0.000049825 0.003165934 -0.003710409 -0.000009088 0.006519507 0.003344760 -0.003008926 0.006497661 0.003353623 0.003092326 0.000391980 -0.002844982 -0.000018179 -0.005037399 -0.001096107 -0.000010683 0.045844455 0.013682458 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -281.155757106588 -281.155811051479 -0.000053944891 -281.155774932495 0.000036118984 -281.155824232276 -0.000049299781 -281.155825729636 -0.000001497360 -281.155825784594 -0.000000054958 -281.155825794535 -0.000000009941 -281.155825795214 -0.000000000680 -281.155825795268 -0.000000000054 -281.155825795271 -0.000000000003 -281.155825795272 -0.000000000001 -281.155825795 11 2.799383328429e+02 -1.101186587770e+03 3.170156748775e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4013263. IVT= 34112 IEndB= 34112 NGot= 939524096 MDV= 936401130 LenX= 936401130 LenY= 936395789 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= 2485 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 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 -14.090997 -14.053561 -14.022333 -9.957051 -9.956108 -9.930899 -1.003152 -0.842493 -0.736519 -0.680453 -0.569423 -0.542637 -0.488675 -0.441724 -0.419801 -0.407684 -0.382514 -0.370477 -0.268336 -0.260860 -0.235359 -0.221909 -0.054000 -0.003212 0.067278 0.075691 0.092005 0.114757 0.132018 0.146191 0.149227 0.186344 0.195407 0.209068 0.211780 0.292552 0.297544 0.309076 0.351695 0.359310 0.372895 0.386402 0.439208 0.465846 0.480198 0.485508 0.502246 0.581079 0.587515 0.607775 0.637841 0.736272 0.778288 0.827225 0.876542 0.966671 0.973163 1.038176 1.058722 1.086017 1.161228 1.221007 1.364648 1.438680 22.331975 22.501543 22.606109 31.314618 31.427289 31.497580 22.045525 22.049054 22.047735 15.957538 15.956455 15.955382 1.916468 2.088341 1.879368 1.745719 1.666087 1.749675 1.296793 1.142568 1.386780 1.461241 1.256287 1.202864 1.858946 1.666706 1.451497 2.188138 2.099827 1.728384 1.446533 1.407515 1.707302 1.475486 1.496284 0.850791 1.322839 1.739351 1.742607 1.506161 1.442823 2.242942 1.278449 1.926012 1.814892 1.667843 1.421379 2.244438 2.409487 2.937999 2.465870 2.057870 2.049827 2.048116 2.164681 1.992492 2.362206 1.958391 2.506012 2.942623 2.820979 2.444232 3.086220 2.514328 2.653556 2.570731 3.130965 3.516312 3.736491 3.618049 57.406149 57.394048 57.394198 80.111819 80.065707 80.045139 2.799383328429D+02 PT129.699S 2017-07-15T02:29:59.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 N N N C C C H H H H H -0.035609 -0.063780 -0.083150 -0.589700 -0.215254 -0.302874 0.225800 0.261012 0.261029 0.276347 0.266180 0.00000 -9.93090 -1.00315 -0.84249 -0.73652 -0.68045 -0.56942 -0.54264 -0.48868 -0.44172 -0.41980 -0.40768 -0.38251 -0.37048 -0.26834 -0.26086 -0.23536 -0.22191 -0.05400 -0.00321 0.06728 0.07569 0.09200 0.11476 0.13202 0.14619 0.14923 0.18634 0.19541 0.20907 0.21178 0.29255 0.29754 0.30908 0.35170 0.35931 0.37290 0.38640 0.43921 0.46585 0.48020 0.48551 0.50225 0.58108 0.58751 0.60778 0.63784 0.73627 0.77829 0.82723 0.87654 0.96667 0.97316 1.03818 1.05872 1.08602 1.16123 1.22101 1.36465 1.43868 22.33198 22.50154 22.60611 31.31462 31.42729 31.49758 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 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 -14.09100 -14.05356 -14.02233 -9.95705 -9.95611 -9.93090 -1.00315 -0.84249 -0.73652 -0.68045 -0.56942 -0.54264 -0.48868 -0.44172 -0.41980 -0.40768 -0.38251 -0.37048 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0.51742 -0.15184 -1.17121 1.23862 -0.27901 0.00755 1.62817 1.95436 2.21674 -1.31847 0.14028 -2.70895 -0.11773 0.04972 0.01616 -0.05200 0.07069 -0.10202 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 1.15939 0.83090 0.85708 0.64918 0.98259 0.94835 1.09928 0.07065 0.07889 0.40093 1.16039 0.82972 0.93980 0.86901 0.84274 0.98283 0.90445 0.03922 0.20299 0.29140 1.16012 0.83000 0.92063 0.80291 0.96382 1.00264 0.84899 0.12358 0.14499 0.29663 1.17423 0.81446 0.73989 0.68828 0.74842 0.97306 0.97739 0.06188 0.19130 0.21709 1.17437 0.81442 0.76824 0.41913 0.88272 0.89314 0.83157 0.05356 0.10173 0.24611 1.17440 0.81433 0.77374 0.47059 0.94525 0.83782 0.82263 0.13360 0.05854 0.25201 0.50966 0.26331 0.50797 0.23097 0.50798 0.23102 0.50834 0.21674 0.50970 0.22633 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 N N N C C C H H H H H -0.077228 -0.062539 -0.094325 -0.586000 -0.184982 -0.282912 0.227031 0.261066 0.261000 0.274919 0.263970 0.00000 1.35221101e+00 -1.52924889e+00 1.02715362e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4370 -3.8870 0.0026 5.1886 -30.5083 -36.7801 -36.4870 3.0917 0.0016 0.0006 4.0835 -2.1883 -1.8952 3.0917 0.0016 0.0006 5.8907 -10.2062 -0.0397 1.3945 -6.7489 -0.0068 0.3364 4.0393 -0.0147 -0.0023 -383.2375 -178.0209 -42.6067 18.7532 -0.0664 -5.1651 0.0199 -0.0499 0.0356 -97.2923 -75.8215 -40.2361 0.0120 -0.0363 0.3604 0 -281.1558258 2.979E-9 9.517E-4 3.0359752,-1.6269273,-1.4090479,2.2985701,0.0012076,0.0004117 C01 [X(C3H5N3)] 1.352211 -1.5292489 0.0010272 @ 0.000128582 -0.002455731 -0.000022319 -0.002581573 0.001032752 0.000000222 0.003071861 -0.001198756 0.000024421 -0.000478645 0.000337866 -0.000000663 0.000304465 0.002019691 0.000020382 -0.000486806 0.000403443 -0.000029883 0.000012394 0.000295801 0.000000571 0.000057385 -0.000186938 0.000168974 0.000055650 -0.000191903 -0.000169700 -0.000256977 -0.000007513 0.000010300 0.000173665 -0.000048712 -0.000002306 78.0522 AuxInfo=1/0/N:4,6,5,3,2,1/CRV:2.3,3.3,4.2,5.2/rA:11NN2N2CC3C3HHHHH/rB:s1;s2;s1;s1;s3s5;s4;s4;s4;s5;s6;/rC:;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000140119 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 27 C1[X(C3H5N3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 78.0522 0 1 AuxInfo=1/0/N:4,6,5,3,2,1/CRV:2.3,3.3,4.2,5.2/rA:11NN2N2CC3C3HHHHH/rB:s1;s2;s1;s1;s3s5;s4;s4;s4;s5;s6;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8023.inp" -scrdir="/scratch/" chk=000140119-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 000140119 1 2 3 4 5 6 7 8 9 10 11 14 14 14 12 12 12 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 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 (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| 0.003071 0.000949 0.008435 0.003148 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.834626e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 223.0767464005 70 164 70 22 22 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 11 11 11 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 78.0522 AuxInfo=1/0/N:4,6,5,3,2,1/CRV:2.3,3.3,4.2,5.2/rA:11NN2N2CC3C3HHHHH/rB:s1;s2;s1;s1;s3s5;s4;s4;s4;s5;s6;/rC:;;;;;;;;;;; 0.000000 1.407861 0.000000 2.215707 1.357015 0.000000 1.466944 2.482827 3.601669 0.000000 1.381641 2.295989 2.283803 2.579535 0.000000 2.204032 2.237729 1.397610 3.650801 1.401689 0.000000 2.106943 3.391917 4.318647 1.101188 2.717200 4.027471 0.000000 2.113292 2.777697 3.978913 1.102400 3.277222 4.212606 1.798395 0.000000 2.113480 2.779809 3.980030 1.102423 3.275936 4.212133 1.798424 1.793495 0.000000 2.174557 3.328472 3.352168 2.921783 1.086076 2.277627 2.622217 3.669903 3.667636 0.000000 3.271586 3.261296 2.168460 4.696179 2.255163 1.086571 4.969731 5.262529 5.261743 2.822905 0.000000 C3H5N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 78.0522 AuxInfo=1/0/N:4,6,5,3,2,1/CRV:2.3,3.3,4.2,5.2/rA:11NN2N2CC3C3HHHHH/rB:s1;s2;s1;s1;s3s5;s4;s4;s4;s5;s6;/rC:;;;;;;;;;;; 8.9383107 3.5992160 2.6089112 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= 1081 NPrTT= 5601 LenC2= 1073 LenP2D= 4324. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 70 RedAO= T EigKep= 4.55D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 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= 70 70 70 70 70 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -281.076539302683 -281.058245826486 0.018293476196 -281.136754458465 -0.078508631979 -281.145072298394 -0.008317839930 -281.154893278280 -0.009820979885 -281.155788010743 -0.000894732464 -281.155816163116 -0.000028152372 -281.155825855717 -0.000009692602 -281.155827026764 -0.000001171047 -281.155827146014 -0.000000119250 -281.155827171658 -0.000000025644 -281.155827160855 0.000000010803 -281.155827177305 -0.000000016450 -281.155827177881 -0.000000000577 -281.155827177885 -0.000000000004 -281.155827177887 -0.000000000002 -281.155827178 16 2.799383352105e+02 -1.101186588249e+03 3.170156794599e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=4013379. IVT= 34228 IEndB= 34228 NGot= 939524096 MDV= 936401014 LenX= 936401014 LenY= 936395673 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= 2485 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= 11. Will process 12 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111 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= 939523912 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=3986351. 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 2.93D-15 2.78D-09 XBig12= 9.97D+01 7.07D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 2.93D-15 2.78D-09 XBig12= 6.03D+01 2.10D+00. 33 vectors produced by pass 2 Test12= 2.93D-15 2.78D-09 XBig12= 3.05D-01 9.54D-02. 33 vectors produced by pass 3 Test12= 2.93D-15 2.78D-09 XBig12= 1.50D-04 1.91D-03. 22 vectors produced by pass 4 Test12= 2.93D-15 2.78D-09 XBig12= 1.94D-08 2.39D-05. 5 vectors produced by pass 5 Test12= 2.93D-15 2.78D-09 XBig12= 2.88D-12 2.23D-07. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 159 with 36 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 47.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 63.425 0.931 53.039 -0.002 0.000 26.735 119.665 -0.816 115.427 -0.002 0.002 39.570 (Enter /mnt/data/applications/G09/g09/l716.exe) PT118.400S 2017-07-15T02:30:32.000+02:00 -14.09100 -14.05356 -14.02233 -9.95705 -9.95611 -9.93090 -1.00315 -0.84249 -0.73652 -0.68045 -0.56942 -0.54264 -0.48868 -0.44172 -0.41980 -0.40768 -0.38251 -0.37048 -0.26834 -0.26086 -0.23536 -0.22191 -0.05400 -0.00321 0.06728 0.07569 0.09200 0.11476 0.13202 0.14618 0.14923 0.18635 0.19540 0.20906 0.21178 0.29255 0.29755 0.30908 0.35169 0.35931 0.37290 0.38640 0.43921 0.46584 0.48020 0.48551 0.50225 0.58108 0.58751 0.60777 0.63785 0.73628 0.77829 0.82723 0.87654 0.96667 0.97316 1.03817 1.05872 1.08602 1.16123 1.22101 1.36465 1.43869 22.33197 22.50154 22.60611 31.31462 31.42729 31.49758 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 N N N C C C H H H H H -0.077248 -0.062529 -0.094323 -0.585993 -0.184960 -0.282913 0.227024 0.261064 0.260998 0.274913 0.263966 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 N N N C C C -0.077248 -0.062529 -0.094323 0.163093 0.089953 -0.018947 0.00000 -1.30261782e+00 1.57169713e+00 -4.25970739e-05 6.34254190e+01 9.30625250e-01 5.30391945e+01 -2.24583940e-03 1.95244662e-05 2.67345532e+01 -75.9444 -0.0011 -0.0009 -0.0006 22.4964 23.3200 28.7033 226.2821 341.8915 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -75.4951 226.2706 341.8875 617.9528 654.8117 664.4069 761.1427 836.0435 894.5465 933.8569 1007.8389 1045.5660 1080.9590 1124.9189 1145.8417 1214.1952 1273.2229 1405.6980 1428.9957 1459.2777 1466.0390 1491.0913 3009.8876 3105.6152 3124.1028 3238.9642 3264.7247 1.0808 3.3428 2.9319 3.5836 4.5234 7.3601 1.2104 1.3990 4.7912 5.9110 2.5217 1.8573 1.7774 1.3261 5.5921 3.3773 1.9218 2.4350 1.9960 1.0402 2.2172 1.1457 1.0330 1.1025 1.1024 1.0923 1.1095 0.0036 0.1008 0.2019 0.8063 1.1427 1.9143 0.4132 0.5761 2.2589 3.0372 1.5091 1.1963 1.2236 0.9887 4.3258 2.9336 1.8355 2.8348 2.4014 1.3051 2.8076 1.5008 5.5139 6.2651 6.3390 6.7514 6.9674 0.8183 3.9630 4.5380 0.7518 1.3455 0.4154 83.4128 1.4423 6.7804 21.3139 2.5690 11.2662 14.3933 1.9400 6.1457 6.3194 14.1461 3.0247 1.1096 16.4798 17.8469 13.0272 28.1640 13.5156 9.4071 1.1837 0.6228 7 7 7 6 6 6 1 1 1 1 1 0.00 0.00 0.03 0.00 0.00 0.05 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 0.55 -0.01 0.49 -0.31 0.01 -0.49 -0.31 0.00 0.00 -0.06 0.00 0.00 -0.06 0.00 0.00 0.28 0.00 0.00 0.13 0.00 0.00 -0.14 0.00 0.00 -0.20 0.00 0.00 0.13 0.00 0.00 -0.15 0.00 0.00 -0.50 0.34 -0.12 -0.26 -0.34 0.12 -0.27 0.00 0.00 0.19 0.00 0.00 -0.34 0.01 0.17 0.00 -0.12 0.13 0.00 -0.09 -0.05 0.00 0.02 -0.24 0.00 0.12 0.11 0.00 0.06 -0.06 0.00 -0.37 -0.39 0.00 0.23 -0.39 0.01 0.23 -0.39 -0.01 0.26 0.15 0.00 0.12 -0.18 0.00 0.00 0.00 0.29 0.00 0.00 -0.17 0.00 0.00 -0.04 0.00 0.00 0.03 0.00 0.00 -0.26 0.00 0.00 0.18 0.00 0.00 -0.05 0.20 0.00 -0.05 -0.20 0.00 -0.05 0.00 0.00 -0.73 0.00 0.00 0.42 0.14 -0.07 0.00 -0.16 0.02 0.00 -0.15 0.00 0.00 0.43 0.00 0.00 -0.13 0.04 0.00 -0.17 0.02 0.00 0.50 0.02 0.00 0.36 0.04 0.01 0.36 0.04 -0.01 -0.39 -0.05 0.00 -0.15 -0.03 0.00 0.00 0.00 -0.15 0.00 0.00 0.40 0.00 0.00 -0.47 0.00 0.00 -0.03 0.00 0.00 -0.07 0.00 0.00 0.32 0.00 0.00 0.04 -0.14 -0.02 0.04 0.14 0.02 0.04 0.00 0.00 -0.32 0.00 0.00 0.59 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.12 0.00 0.00 0.06 0.00 0.00 0.02 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.00 -0.78 0.00 0.00 -0.61 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.15 0.00 0.00 -0.01 0.02 0.01 -0.01 -0.02 -0.01 -0.01 0.00 0.00 0.55 0.00 0.00 -0.81 -0.04 0.25 0.00 0.20 -0.24 0.00 0.08 -0.12 0.00 0.08 0.09 0.00 -0.13 0.16 0.00 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