Gaussian 09 GINC-KIMIK2073 CBGUSER 000149174 EM64L-G09RevD.01 31-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 236.18399999999986 0 1 AuxInfo=1/0/N:19,17,16,13,15,10,12,18,11,9,14,4,6,7,8,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:31ONN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s2s4;s4;s2s6;s3s5;s8;s4;s6;s7;s9s10;s1s11;s12s14;s9;s16;s3s17;s1;s2;s10;s11;s12;s13;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3860.inp" -scrdir="/scratch/" chk=000149174.chk nprocshared=4 mem=3GB #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 000149174 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 2 3 3 4 4 4 5 6 6 7 8 9 9 10 10 11 11 12 12 13 14 15 16 16 17 17 18 19 19 19 14 19 5 7 20 8 18 5 6 10 8 7 11 12 9 13 16 13 21 14 22 15 23 24 15 25 17 26 18 27 28 29 30 31 1.3626 1.4261 1.3767 1.3743 1.0106 1.3528 1.3515 1.3962 1.4314 1.411 1.4036 1.3943 1.4107 1.3996 1.4058 1.4012 1.4008 1.4005 1.0866 1.3995 1.0833 1.3973 1.085 1.088 1.3927 1.0875 1.3927 1.0873 1.3861 1.0843 1.0852 1.095 1.0954 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 14 5 5 7 8 5 5 6 2 2 4 4 4 7 2 2 6 3 3 5 8 8 13 4 4 13 6 6 14 7 7 15 9 9 10 1 1 11 12 12 14 9 9 17 16 16 18 3 3 17 1 1 1 29 29 30 1 2 2 2 3 4 4 4 5 5 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 7 20 20 18 6 10 10 4 8 8 7 11 11 6 12 12 5 9 9 13 16 16 13 21 21 14 22 22 15 23 23 10 24 24 11 15 15 14 25 25 17 26 26 18 27 27 17 28 28 29 30 31 30 31 31 117.0175 110.9818 124.4347 124.5834 116.1597 107.4697 118.7003 133.83 106.979 130.6853 122.3356 107.3778 134.0666 118.5556 107.1916 130.0468 122.7616 116.9328 124.7425 118.3246 120.1028 116.5744 123.3228 119.6655 120.6487 119.6857 119.3633 116.7362 123.9006 117.6269 121.4253 120.9478 120.8711 120.3992 118.7298 119.5415 119.7353 120.7232 120.9694 119.0828 119.9477 120.0758 120.704 119.2202 118.2353 120.8332 120.9315 124.2124 115.1049 120.6827 107.1401 111.6101 111.6135 106.8796 106.8781 112.3451 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 19 19 14 14 14 7 7 20 20 5 5 20 20 18 18 8 8 6 6 10 10 5 5 10 10 5 5 6 6 2 2 4 4 4 4 11 11 4 4 7 7 2 2 6 6 3 3 5 5 8 8 16 16 8 8 13 13 4 4 21 21 6 6 22 22 7 7 23 23 1 1 11 11 9 9 26 26 16 16 27 27 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 14 14 19 19 19 5 5 5 5 7 7 7 7 8 8 18 18 5 5 5 5 6 6 6 6 10 10 10 10 8 8 8 8 7 7 7 7 11 11 11 11 12 12 12 12 9 9 9 9 13 13 13 13 16 16 16 16 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 11 15 29 30 31 4 8 4 8 6 12 6 12 5 9 17 28 2 8 2 8 7 11 7 11 13 21 13 21 3 9 3 9 2 12 2 12 14 22 14 22 15 23 15 23 13 16 13 16 10 24 10 24 17 26 17 26 9 24 9 24 1 15 1 15 14 25 14 25 12 25 12 25 18 27 18 27 3 28 3 28 -0.0468 -179.9975 -179.9774 63.3433 -63.2979 0.0642 -179.9175 -179.9918 0.0266 -0.0251 179.926 -179.9691 -0.018 179.9117 0.0082 -0.0093 179.9945 -0.0763 179.9072 179.9737 -0.0428 0.0621 -179.9338 -179.9987 0.0055 0.0467 179.9944 -179.8872 0.0605 0.0745 179.9844 -179.9047 0.0052 -0.0233 -179.9788 179.9733 0.0178 179.96 -0.0046 -0.0355 179.9999 -179.9333 0.0329 0.0112 179.9774 179.9307 -0.0108 0.0285 -179.913 -0.0241 -179.9927 179.9133 -0.0553 0.014 179.9852 -179.9255 0.0458 -0.0142 179.9549 -179.9624 0.0067 -179.9255 0.0247 0.0364 179.9866 -0.0227 179.9662 -179.9891 -0.0003 179.9551 -0.0336 0.005 -179.9837 -0.0151 179.9898 -179.9868 0.0181 0.013 -179.991 -179.992 0.0041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 181 186 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 31 31 31 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= 9591 NPrTT= 49890 LenC2= 8441 LenP2D= 28071. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 2.79D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01347 0.01867 0.01934 0.01968 0.02003 0.02016 0.02018 0.02024 0.02043 0.02051 0.02069 0.02070 0.02077 0.02078 0.02090 0.02100 0.02108 0.02133 0.02138 0.02144 0.02158 0.02187 0.02197 0.02227 0.02289 0.02300 0.09986 0.10656 0.12582 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16018 0.16070 0.16280 0.22092 0.22201 0.22481 0.22744 0.23446 0.23915 0.24423 0.24542 0.24678 0.24971 0.25000 0.25198 0.30718 0.34161 0.34198 0.34255 0.35045 0.35112 0.35130 0.35210 0.35388 0.35412 0.35474 0.35818 0.37842 0.38239 0.38488 0.40064 0.41396 0.42250 0.43175 0.43964 0.44245 0.44899 0.45118 0.45437 0.45622 0.45817 0.45919 0.45999 0.46800 0.47245 0.48187 0.49298 0.52346 0.53797 0.55479 RFO step: Lambda=-1.35396924D-05. 1 2 3 0.00150277 0.00000234 0.00000000 0.00000156 0.00000047 0.00000047 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 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 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 2.65881 2.75682 2.62510 2.65702 1.92499 2.61641 2.55394 2.69717 2.75247 2.70142 2.69484 2.72176 2.68095 2.66918 2.74310 2.72542 2.70224 2.63938 2.07083 2.66769 2.06754 2.65491 2.06929 2.07196 2.69974 2.06782 2.64747 2.07203 2.70147 2.06870 2.07188 2.07939 2.09555 2.09555 2.04926 1.90222 2.15054 2.23042 2.04619 1.85808 2.08070 2.34441 1.91216 2.22821 2.14282 1.86270 2.32664 2.09384 1.88962 2.27306 2.12050 2.08408 2.16056 2.03855 2.09764 2.03193 2.15361 2.09037 2.09738 2.09543 2.06286 2.09946 2.12087 2.05910 2.12469 2.09939 2.11629 2.06857 2.09833 2.17409 1.99221 2.11688 2.11319 2.11208 2.05792 2.09156 2.08535 2.10627 2.08086 2.11324 2.08909 2.15527 2.02658 2.10134 1.84046 1.94607 1.94606 1.91239 1.91240 1.90538 -0.00024 3.14134 -3.14136 1.06760 -1.06713 0.00007 -3.14148 3.14155 0.00000 -0.00003 3.14156 -3.14151 0.00009 -3.14154 -0.00003 0.00003 -3.14159 -0.00007 3.14147 3.14157 -0.00007 0.00005 -3.14153 3.14159 0.00001 0.00006 -3.14159 -3.14147 0.00006 -0.00007 3.14159 3.14158 0.00006 -0.00001 3.14158 3.14157 -0.00002 -3.14159 -0.00005 0.00002 3.14156 -3.14157 0.00005 0.00002 -3.14154 -3.14154 0.00003 -0.00002 3.14154 0.00001 3.14155 -3.14155 -0.00002 -0.00002 -3.14156 3.14155 0.00001 -0.00003 -3.14156 -3.14157 0.00009 3.14156 -0.00002 0.00002 -3.14156 -0.00001 -3.14158 3.14155 -0.00002 -3.14157 0.00000 0.00001 3.14157 0.00002 -3.14159 3.14156 -0.00005 -0.00002 -3.14159 3.14158 0.00002 0.00116 0.00103 -0.00004 -0.00064 0.00001 -0.00022 -0.00039 -0.00053 -0.00051 -0.00008 -0.00040 -0.00064 0.00012 -0.00012 -0.00093 -0.00038 -0.00010 -0.00005 -0.00009 -0.00039 -0.00020 -0.00020 -0.00012 -0.00010 -0.00025 -0.00011 -0.00019 -0.00009 -0.00024 -0.00019 -0.00005 -0.00023 -0.00026 -0.00026 -0.00062 -0.00013 -0.00006 0.00019 0.00011 0.00000 -0.00009 0.00009 -0.00005 -0.00003 0.00008 0.00004 -0.00004 0.00000 0.00014 -0.00020 0.00007 -0.00013 0.00000 0.00013 0.00001 0.00007 -0.00008 -0.00017 0.00007 0.00010 -0.00010 -0.00006 0.00016 -0.00001 -0.00014 0.00014 0.00003 -0.00007 0.00004 -0.00012 0.00000 0.00012 -0.00009 0.00020 -0.00011 0.00000 -0.00008 0.00008 -0.00013 0.00031 -0.00017 -0.00004 0.00023 -0.00019 -0.00028 -0.00017 -0.00017 0.00011 0.00011 0.00037 0.00000 0.00000 0.00000 0.00012 -0.00012 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00217 0.00239 -0.00039 -0.00037 -0.00011 -0.00037 -0.00086 -0.00126 -0.00037 -0.00044 -0.00086 -0.00087 -0.00033 -0.00048 -0.00078 -0.00040 -0.00031 -0.00036 -0.00015 -0.00037 -0.00071 -0.00047 -0.00017 -0.00014 -0.00003 -0.00031 -0.00096 -0.00017 0.00003 -0.00015 -0.00021 -0.00064 -0.00024 -0.00024 0.00059 0.00035 -0.00118 0.00082 -0.00040 0.00009 -0.00042 0.00032 -0.00021 -0.00047 0.00068 0.00026 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2.66262 2.76100 2.62508 2.65566 1.92508 2.61607 2.55274 2.69572 2.75110 2.70135 2.69364 2.72021 2.68123 2.66887 2.74065 2.72469 2.70218 2.63914 2.07058 2.66653 2.06680 2.65428 2.06893 2.07168 2.69949 2.06741 2.64676 2.07177 2.70142 2.06812 2.07175 2.07842 2.09469 2.09469 2.04581 1.90151 2.14931 2.23236 2.04651 1.85795 2.08035 2.34489 1.91240 2.22747 2.14332 1.86283 2.32634 2.09402 1.89009 2.27231 2.12079 2.08396 2.16040 2.03882 2.09749 2.03228 2.15341 2.08979 2.09732 2.09607 2.06212 2.09966 2.12141 2.05909 2.12361 2.10049 2.11660 2.06738 2.09921 2.17418 1.99121 2.11779 2.11257 2.11435 2.05627 2.09156 2.08432 2.10731 2.08039 2.11569 2.08710 2.15523 2.02858 2.09937 1.83776 1.94476 1.94476 1.91356 1.91357 1.90824 -0.00016 3.14147 -3.14146 1.06842 -1.06814 -0.00007 3.14155 3.14153 -0.00004 0.00002 -3.14154 -3.14157 0.00005 -3.14158 0.00002 -0.00001 3.14159 0.00008 -3.14153 -3.14155 0.00002 -0.00007 3.14154 3.14157 -0.00001 -0.00002 -3.14157 3.14152 -0.00003 -0.00003 3.14155 3.14159 -0.00001 0.00003 -3.14159 -3.14157 -0.00001 3.14158 0.00001 0.00001 -3.14156 3.14157 -0.00003 0.00001 -3.14158 3.14159 -0.00002 0.00000 3.14158 -0.00001 3.14159 -3.14158 0.00002 0.00002 -3.14159 3.14159 -0.00002 0.00001 -3.14158 3.14156 -0.00003 -3.14155 0.00000 0.00001 3.14157 0.00000 3.14158 3.14159 -0.00001 3.14156 -0.00003 0.00000 -3.14159 -0.00001 3.14159 -3.14158 0.00001 0.00000 3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001162 0.000206 0.006009 0.001504 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.360968e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 2 3 3 4 4 4 5 6 6 7 8 9 9 10 10 11 11 12 12 13 14 15 16 16 17 17 18 19 19 19 14 19 5 7 20 8 18 5 6 10 8 7 11 12 9 13 16 13 21 14 22 15 23 24 15 25 17 26 18 27 28 29 30 31 1.407 1.4588 1.3891 1.406 1.0187 1.3845 1.3515 1.4273 1.4565 1.4295 1.426 1.4403 1.4187 1.4125 1.4516 1.4422 1.43 1.3967 1.0958 1.4117 1.0941 1.4049 1.095 1.0964 1.4286 1.0942 1.401 1.0965 1.4296 1.0947 1.0964 1.1004 1.1089 1.1089 -DE/DX = 0.0012|-DE/DX = 0.001|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0006|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0009|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0003 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 14 5 5 7 8 5 5 6 2 2 4 4 4 7 2 2 6 3 3 5 8 8 13 4 4 13 6 6 14 7 7 15 9 9 10 1 1 11 12 12 14 9 9 17 16 16 18 3 3 17 1 1 1 29 29 30 1 2 2 2 3 4 4 4 5 5 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 7 20 20 18 6 10 10 4 8 8 7 11 11 6 12 12 5 9 9 13 16 16 13 21 21 14 22 22 15 23 23 10 24 24 11 15 15 14 25 25 17 26 26 18 27 27 17 28 28 29 30 31 30 31 31 117.4142 108.9892 123.217 127.7938 117.2381 106.46 119.2154 134.3246 109.5588 127.6669 122.7743 106.725 133.3068 119.9682 108.267 130.237 121.4959 119.409 123.7908 116.8002 120.1862 116.4211 123.3927 119.7697 120.1711 120.0592 118.193 120.29 121.517 117.9777 121.736 120.2863 121.2543 118.5202 120.2255 124.5661 114.1454 121.2885 121.0767 121.0134 117.9099 119.8377 119.4816 120.6806 119.2247 121.0795 119.6958 123.4876 116.1143 120.3981 105.4508 111.5015 111.501 109.5717 109.5725 109.1702 -DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0004 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 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 19 19 14 14 14 7 7 20 20 5 5 20 20 18 18 8 8 6 6 10 10 5 5 10 10 5 5 6 6 2 2 4 4 4 4 11 11 4 4 7 7 2 2 6 6 3 3 5 5 8 8 16 16 8 8 13 13 4 4 21 21 6 6 22 22 7 7 23 23 1 1 11 11 9 9 26 26 16 16 27 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 14 14 19 19 19 5 5 5 5 7 7 7 7 8 8 18 18 5 5 5 5 6 6 6 6 10 10 10 10 8 8 8 8 7 7 7 7 11 11 11 11 12 12 12 12 9 9 9 9 13 13 13 13 16 16 16 16 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 11 15 29 30 31 4 8 4 8 6 12 6 12 5 9 17 28 2 8 2 8 7 11 7 11 13 21 13 21 3 9 3 9 2 12 2 12 14 22 14 22 15 23 15 23 13 16 13 16 10 24 10 24 17 26 17 26 9 24 9 24 1 15 1 15 14 25 14 25 12 25 12 25 18 27 18 27 3 28 3 -0.0135 179.9856 -179.987 61.169 -61.1422 0.0038 180.0067 179.9973 0.0002 -0.0019 -180.0019 -179.995 0.0049 -179.9972 -0.0016 0.0015 180.0001 -0.0041 -180.0068 -180.0015 -0.0043 0.0029 180.0038 179.9997 0.0007 0.0035 -179.9998 180.0069 0.0036 -0.0042 179.9999 179.9991 0.0032 -0.0007 -180.0006 -180.0014 -0.0014 180.0002 -0.0028 0.0012 -180.0018 180.0012 0.0031 0.0012 -179.9969 180.0029 0.0014 -0.0014 179.9971 0.0009 179.9973 -179.9976 -0.0012 -0.0012 -179.9981 179.9973 0.0004 -0.0019 -179.9983 180.0014 0.0051 -180.0018 -0.0009 0.0012 180.0022 -0.0008 180.001 179.9973 -0.0009 180.0016 -0.0002 0.0007 -180.0011 0.0012 180.0003 -180.002 -0.0029 -0.0014 180.0001 -180.0005 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.18399999999986 AuxInfo=1/0/N:19,17,16,13,15,10,12,18,11,9,14,4,6,7,8,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:31ONN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s2s4;s4;s2s6;s3s5;s8;s4;s6;s7;s9s10;s1s11;s12s14;s9;s16;s3s17;s1;s2;s10;s11;s12;s13;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.480039 0.000000 8.217168 2.918310 0.000000 4.992008 2.228692 3.650580 0.000000 5.931010 1.376673 2.349542 1.396162 0.000000 3.669604 2.228408 4.611778 1.431354 2.279888 0.000000 4.125988 1.374339 4.253915 2.277092 2.266935 1.394345 0.000000 7.295068 2.526767 1.352848 2.452673 1.403574 3.625983 3.641484 0.000000 7.801888 3.743545 2.444205 2.817949 2.412192 4.222249 4.633488 1.405799 0.000000 5.727249 3.557214 4.175168 1.410962 2.414978 2.614727 3.673686 2.824961 2.436971 0.000000 2.386553 3.554955 6.018150 2.616753 3.676781 1.410669 2.411357 4.986033 5.417597 3.389588 0.000000 3.666235 2.514582 5.417317 3.622090 3.635331 2.452627 1.399643 4.973033 6.024771 4.982315 2.826753 0.000000 7.116873 4.131548 3.700313 2.430726 2.774629 3.826468 4.638961 2.432204 1.401215 1.400542 4.759596 6.021467 0.000000 1.362578 4.119395 6.886168 3.823249 4.634346 2.425835 2.763422 6.019625 6.637677 4.756853 1.399495 2.427979 6.101234 0.000000 2.383010 3.720285 6.633416 4.205850 4.615822 2.802917 2.392785 6.011927 6.888380 5.401461 2.426886 1.397348 6.625670 1.392712 0.000000 9.202647 4.908427 2.806992 4.217544 3.670607 5.613990 5.933855 2.387571 1.400816 3.738706 6.818051 7.305115 2.466229 8.033911 8.239791 0.000000 9.982509 5.129944 2.419594 5.026333 4.131645 6.318320 6.346677 2.728132 2.420141 4.855717 7.633598 7.635671 3.724731 8.731845 8.730328 1.392652 0.000000 9.495826 4.267591 1.351486 4.747017 3.571062 5.850503 5.592107 2.295400 2.750442 4.974710 7.239973 6.768800 4.149989 8.181283 7.977649 2.384807 1.386119 0.000000 1.426080 6.205985 8.712383 5.200672 6.365281 4.111480 4.943463 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4.153529 4.905750 7.816983 6.002766 2.497546 5.281652 7.909761 0.000000 2.536247 4.712924 7.667246 5.343443 5.683178 3.917365 3.420399 7.084727 8.030000 6.558227 3.445812 2.180675 7.779289 2.168381 1.094244 9.398593 9.838824 9.017696 3.992940 5.124075 6.683411 4.352103 2.520970 8.716175 0.000000 9.980676 5.932563 3.957297 4.939128 4.632387 6.392657 6.872760 3.453023 2.188682 4.163767 7.486388 8.278259 2.774609 8.778492 9.122941 1.096470 2.175460 3.444684 10.043272 6.275615 4.874545 7.458094 8.822240 2.555509 10.203612 0.000000 11.254458 6.246585 3.421049 6.177165 5.293859 7.502407 7.505888 3.867854 3.451515 5.915694 8.812157 8.798594 4.700107 9.920164 9.913438 2.178205 1.094707 2.189191 11.599286 6.176089 6.851987 9.057861 9.051344 4.886128 10.921810 2.525582 0.000000 10.451401 4.931638 2.081591 5.794378 4.506050 6.801122 6.330125 3.316360 3.906689 6.133828 8.215289 7.403714 5.346365 9.049756 8.695640 3.438270 2.198155 1.096391 11.097867 4.491618 7.215967 8.752342 7.387341 5.991663 9.584368 4.358256 2.526655 0.000000 2.048015 7.448302 10.086051 6.536096 7.671171 5.366342 6.101033 8.998874 9.291129 6.969117 3.957209 5.728171 8.358476 3.330642 4.427602 10.700785 11.630716 11.306811 1.100366 8.282558 6.378467 3.679428 6.601185 8.875377 4.456459 11.131894 12.699183 12.167253 0.000000 2.131625 6.421559 8.853181 5.224605 6.443895 4.227525 5.188654 7.696705 7.875511 5.526776 2.868675 5.153507 6.891931 2.774396 4.096999 9.261749 10.242801 10.014488 1.108918 7.329597 4.905880 2.377427 6.149140 7.375041 4.499442 9.649334 11.293089 10.921374 1.804997 0.000000 2.131619 6.421202 8.852877 5.224328 6.443584 4.227236 5.188311 7.696432 7.875290 5.526571 2.868475 5.153167 6.891751 2.774198 4.096726 9.261538 10.242552 10.014202 1.108918 7.329238 4.905735 2.377341 6.148772 7.374898 4.499198 9.649153 11.292848 10.921069 1.805006 1.807485 0.000000 1.1319085 0.1941020 0.1658683 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= 205 205 206 206 206 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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= 9591 NPrTT= 49890 LenC2= 8386 LenP2D= 27785. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 3.01D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 206 206 206 206 206 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -800.359098096313 -800.438962277092 -0.079864180780 -800.537174293822 -0.098212016730 -800.544246834907 -0.007072541085 -800.578207868455 -0.033961033548 -800.579946469176 -0.001738600721 -800.580061618717 -0.000115149541 -800.580096616377 -0.000034997659 -800.580100638882 -0.000004022505 -800.580175760260 -0.000075121378 -800.580175795442 -0.000000035182 -800.580176013626 -0.000000218184 -800.580176128558 -0.000000114932 -800.580176140490 -0.000000011932 -800.580176140988 -0.000000000498 -800.580176141049 -0.000000000060 -800.580176141060 -0.000000000012 -800.580176141 17 7.980228237029e+02 -4.445360638272e+03 1.556016638402e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 402653184 MDV= 137868102 LenX= 137868102 LenY= 137821865 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.44670280e-01 7.10754864e-01 1.92053638e-03 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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.035444079 -0.012738129 0.000028157 -0.022618833 -0.029833755 0.000030087 -0.018770010 -0.017667703 -0.000001201 0.003661298 0.021728611 0.000053340 0.012574988 -0.004832596 -0.000140189 0.023370959 0.022823344 -0.000094601 0.002089276 -0.017999065 0.000025669 0.015112755 -0.021608867 0.000046171 -0.009990664 0.008936330 0.000026272 -0.009883346 0.011021873 0.000064588 -0.020762590 0.005368520 -0.000025304 0.000948324 -0.001509354 0.000011071 0.027420703 0.022273789 -0.000069580 -0.022586262 0.023807616 0.000012890 0.005410782 -0.025993580 -0.000016008 -0.020209286 0.006452530 0.000042271 -0.010133888 0.021949283 -0.000021407 0.009927935 -0.032694246 -0.000017623 0.015778621 0.011884073 0.000046131 -0.007057616 -0.005449533 0.000015923 0.003765319 0.004971577 -0.000013439 0.004893440 0.005696990 0.000004744 0.000511753 -0.006523012 -0.000004395 -0.004007248 0.004180977 -0.000009230 0.005577487 -0.000458412 0.000003957 -0.000279280 0.006561513 -0.000007665 -0.006513152 -0.000563051 0.000018477 -0.004897111 -0.006342854 0.000022569 0.006029706 -0.002764071 0.000014420 -0.007407565 0.004658306 0.004028639 -0.007400572 0.004662897 -0.004074735 0.035444079 0.011998655 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -800.600302144879 -800.600357622055 -0.000055477176 -800.600344296952 0.000013325103 -800.600372506319 -0.000028209367 -800.600504169093 -0.000131662774 -800.600503633364 0.000000535730 -800.600504520957 -0.000000887594 -800.600504556087 -0.000000035130 -800.600504611276 -0.000000055189 -800.600504611746 -0.000000000470 -800.600504611853 -0.000000000107 -800.600504611869 -0.000000000016 -800.600504611879 -0.000000000010 -800.600504612 13 7.966592383910e+02 -4.399047899024e+03 1.533727529817e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 402653184 MDV= 137868102 LenX= 137868102 LenY= 137821865 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.787395 -14.041002 -14.001650 -9.959680 -9.948274 -9.945079 -9.942303 -9.942122 -9.938275 -9.924836 -9.923399 -9.916006 -9.913596 -9.913184 -9.911416 -9.911408 -9.906388 -9.905802 -9.904125 -0.963709 -0.903452 -0.864137 -0.770040 -0.769059 -0.732384 -0.709159 -0.684131 -0.672005 -0.658756 -0.633956 -0.589741 -0.584477 -0.550791 -0.545000 -0.534170 -0.495922 -0.486575 -0.468407 -0.460627 -0.445005 -0.424620 -0.420708 -0.409492 -0.407621 -0.396600 -0.391461 -0.381775 -0.367231 -0.364253 -0.359704 -0.356147 -0.355174 -0.337454 -0.320214 -0.313005 -0.310746 -0.298630 -0.278229 -0.272280 -0.259756 -0.242571 -0.218823 -0.210648 -0.187957 -0.173158 -0.080240 -0.063198 -0.023724 -0.010922 0.001307 0.047352 0.051613 0.070489 0.087523 0.098466 0.103414 0.107762 0.116221 0.121089 0.127506 0.135069 0.141914 0.142247 0.152531 0.165220 0.169338 0.169828 0.182465 0.186339 0.191959 0.200955 0.204968 0.220178 0.224024 0.232431 0.233539 0.242655 0.254752 0.256885 0.268723 0.274244 0.277182 0.290983 0.294260 0.297769 0.297789 0.304958 0.315712 0.326571 0.328610 0.330421 0.338804 0.351890 0.354044 0.356924 0.360405 0.365131 0.370668 0.380684 0.381194 0.386075 0.389722 0.395490 0.399629 0.409153 0.418543 0.422027 0.425281 0.430738 0.438125 0.439806 0.462056 0.463789 0.470258 0.480124 0.502430 0.503875 0.515707 0.540219 0.554236 0.573553 0.583877 0.584351 0.589078 0.596187 0.616828 0.628181 0.634466 0.642856 0.669434 0.674594 0.681678 0.701288 0.709611 0.737701 0.750581 0.763064 0.783871 0.790591 0.811262 0.835961 0.858831 0.870273 0.881398 0.912931 0.927475 0.940802 0.960403 0.973998 0.992047 1.002226 1.018270 1.022601 1.031603 1.049363 1.075235 1.088770 1.098655 1.120449 1.131394 1.138865 1.162630 1.177990 1.202816 1.219154 1.226676 1.246579 1.275291 1.336004 1.403672 1.425109 1.446509 1.498125 1.525285 1.804107 22.259672 22.441987 22.470574 22.515351 22.547681 22.554883 22.582494 22.595409 22.626734 22.649703 22.698728 22.722970 22.737561 22.757262 22.784988 22.823164 31.526737 31.548658 41.566595 29.116439 22.044621 22.046231 15.956956 15.958343 15.952618 15.951736 15.953824 15.955687 15.953678 15.954559 15.955322 15.954679 15.952471 15.952556 15.954879 15.954841 15.953654 15.955072 2.536271 1.800449 1.837782 1.619208 1.577188 1.674880 1.626156 1.708379 1.711967 1.688681 1.645504 1.563656 1.584128 1.515381 1.650276 1.615494 1.290378 1.478803 1.590671 1.404232 1.499084 1.368435 1.506575 1.150860 1.274370 1.293677 1.040282 1.467121 1.387184 1.408383 1.387592 1.068717 1.552156 1.483073 1.210289 1.592487 1.547758 1.141259 2.110212 1.296807 1.385117 1.338841 1.295624 1.860179 1.406773 1.659114 1.587416 1.429556 1.561424 1.575173 1.717296 1.859383 1.743593 1.428020 1.108030 1.337698 1.239746 1.250416 1.918847 1.171632 1.358856 1.229769 1.436346 1.927336 1.471862 1.198924 1.199068 1.560854 1.535269 1.485112 1.743729 1.273121 1.743627 1.455481 1.187107 1.231387 1.115704 1.468150 1.327890 1.278767 1.938959 1.621350 1.316319 1.743352 1.824832 1.299599 1.975185 1.598305 1.379671 1.729865 1.399364 1.989758 1.729970 1.383401 1.774621 2.320518 1.960039 1.427950 1.924794 2.312221 1.482204 1.736747 1.850976 1.875190 1.456091 2.517476 2.041827 1.495661 2.200596 2.059963 1.590440 2.171377 1.506666 2.235133 2.173374 2.205067 1.521243 2.372126 1.588941 2.333976 2.512782 2.348123 2.349822 1.626508 2.587392 1.903955 3.024052 2.688143 2.708245 2.511615 2.659139 2.956122 2.037900 2.589945 2.272353 2.189223 2.195175 2.600213 2.367248 2.761193 2.490477 2.621736 2.521262 2.772959 2.789576 2.760228 2.870351 2.879105 2.774284 2.824103 2.898893 2.774809 2.943698 2.709737 2.669218 2.491263 2.781836 2.693964 2.760894 2.968034 3.002941 2.710963 2.751475 2.698689 2.732100 2.742406 2.781132 3.027539 2.978564 2.868805 3.041842 2.889009 3.057457 3.851814 3.954201 5.379356 57.411731 57.407702 57.409273 57.390821 57.405882 57.406369 57.406495 57.410622 57.405404 57.400834 57.401150 57.394248 57.391521 57.399335 57.388841 57.382187 80.071305 80.068680 105.841254 7.966592383910D+02 PT1122.500S 2017-07-31T01:11:37.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.236075 -0.413213 -0.034331 0.193194 0.119397 0.207432 0.193622 -0.145687 0.534161 -0.450996 -0.598431 -0.341134 -0.475329 0.334302 -0.347116 -0.366419 -0.189571 -0.390932 -0.563030 0.322651 0.234409 0.256135 0.241942 0.235024 0.252345 0.250131 0.235424 0.246406 0.250397 0.222637 0.222653 0.00000 -9.94508 -9.94230 -9.94212 -9.93827 -9.92484 -9.92340 -9.91601 -9.91360 -9.91318 -9.91142 -9.91141 -9.90639 -9.90580 -9.90413 -0.96371 -0.90345 -0.86414 -0.77004 -0.76906 -0.73238 -0.70916 -0.68413 -0.67201 -0.65876 -0.63396 -0.58974 -0.58448 -0.55079 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5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 1 O 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13232 0.85937 0.94450 0.90182 1.07999 1.03392 1.31761 0.30487 0.20862 0.48330 1.15908 0.83114 0.82228 0.73962 0.97017 1.00010 1.16119 0.12669 0.17874 0.45230 1.15975 0.83032 0.88565 0.74925 0.97652 1.10784 0.83785 -0.02867 0.23100 0.29159 1.17426 0.81383 0.74587 0.45894 0.89930 0.91650 0.82112 -0.14221 -0.10014 0.23224 1.17430 0.81377 0.75886 0.33519 0.93518 0.84682 0.82097 -0.06230 0.04197 0.20366 1.17428 0.81377 0.74534 0.46436 0.91913 0.89617 0.81233 -0.12680 -0.14925 0.22619 1.17431 0.81391 0.75744 0.32942 0.83648 0.92695 0.83276 -0.03276 -0.04051 0.20780 1.17430 0.81376 0.75389 0.44579 0.90922 0.88570 0.80626 0.01982 0.12602 0.22827 1.17434 0.81387 0.75585 0.42892 0.92328 0.91191 0.77408 -0.15215 -0.33724 0.20899 1.17437 0.81400 0.74840 0.56892 0.93099 0.92707 0.75463 0.13675 0.11755 0.24322 1.17425 0.81401 0.73770 0.57386 0.90069 0.93453 0.81549 0.10922 0.20695 0.28857 1.17432 0.81414 0.74527 0.53554 0.90660 0.93721 0.78980 0.00855 0.16496 0.25773 1.17434 0.81406 0.74608 0.56233 0.91612 0.91813 0.78823 0.13923 0.13154 0.26587 1.17445 0.81399 0.77148 0.32817 0.78311 0.92518 0.82225 0.00475 -0.14101 0.20794 1.17435 0.81412 0.74929 0.56354 0.93737 0.89982 0.78357 0.09575 0.07673 0.24989 1.17441 0.81401 0.75655 0.54560 0.92284 0.94629 0.73458 0.04684 0.16924 0.23806 1.17439 0.81416 0.75445 0.51036 0.94181 0.90899 0.76416 0.14380 -0.07910 0.25271 1.17443 0.81416 0.76891 0.49987 0.87732 0.95102 0.75013 0.13103 0.17672 0.22579 1.17434 0.81432 0.74772 0.68544 0.96925 0.70457 0.96263 0.22906 0.06196 0.18767 0.48496 0.18639 0.51582 0.25247 0.51490 0.23713 0.51444 0.24668 0.51479 0.25611 0.51119 0.23893 0.51529 0.23952 0.51370 0.25920 0.51698 0.24301 0.51304 0.24299 0.51165 0.26982 0.51165 0.26982 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.266333 -0.441313 -0.041108 0.180298 0.131580 0.224468 0.194199 -0.163029 0.498151 -0.415904 -0.555263 -0.334118 -0.455937 0.309720 -0.344437 -0.348430 -0.185724 -0.369383 -0.536961 0.328651 0.231712 0.247970 0.238887 0.229093 0.249887 0.245185 0.227099 0.240008 0.243970 0.218530 0.218531 0.00000 -3.00669153e-01 7.33594900e-01 -1.67705266e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7642 1.8646 -0.0004 2.0151 -95.1547 -92.1118 -116.6255 4.3319 -0.0029 0.0014 6.1426 9.1856 -15.3282 4.3319 -0.0029 0.0014 -91.0609 -10.1567 -0.2433 23.1328 51.7973 -0.0780 1.7257 -3.5314 -0.0653 0.0019 -6210.7478 -1178.3272 -132.9364 178.1476 -0.1408 -84.7851 -0.0075 0.0003 -0.0154 -1143.7604 -1260.9601 -266.4321 0.0270 0.0133 -4.7857 0 -800.6005046 2.542E-9 3.942E-4 4.5668995,6.8292329,-11.3961324,3.2206945,-0.0021702,0.0010167 C01 [X(C16H12N2O1)] -0.3006692 0.7335949 -0.0001677 @ 0.001310766 -0.000843111 -0.000001178 0.000766615 -0.000100382 0.000003670 -0.000241993 0.000367254 0.000002980 0.000187601 -0.000525513 0.000004318 -0.000104796 0.000419449 0.000001037 -0.000625289 -0.000599065 -0.000001828 -0.000524235 0.000697389 -0.000000333 -0.000020425 0.000732734 -0.000008984 0.000414856 -0.000599369 0.000001046 0.000055576 0.000112982 0.000006150 0.000641374 0.000200236 -0.000004901 0.000159259 0.000031406 -0.000000828 -0.000188552 -0.000293395 -0.000004834 -0.001636768 -0.000378714 0.000000137 -0.000085424 -0.000079728 -0.000000702 -0.000005157 -0.000169402 -0.000003517 -0.000109079 0.000235917 0.000003167 0.000444770 -0.000114747 -0.000001326 -0.000320832 0.001904705 0.000001071 -0.000121147 0.000038167 -0.000000401 -0.000040514 -0.000078700 -0.000001310 -0.000119969 -0.000194798 0.000001550 -0.000126868 0.000132313 0.000001582 -0.000008825 -0.000109194 0.000001810 -0.000012914 0.000192321 0.000000312 0.000111240 -0.000049576 0.000001531 0.000178292 -0.000243454 -0.000000570 -0.000141866 0.000153681 0.000000242 -0.000200614 -0.000215028 0.000000082 0.000181617 -0.000312463 -0.000072434 0.000183300 -0.000311918 0.000072462 236.18399999999986 AuxInfo=1/0/N:19,17,16,13,15,10,12,18,11,9,14,4,6,7,8,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:31ONN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s2s4;s4;s2s6;s3s5;s8;s4;s6;s7;s9s10;s1s11;s12s14;s9;s16;s3s17;s1;s2;s10;s11;s12;s13;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000149174 EM64L-G09RevD.01 31-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C16H12N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 236.18399999999986 0 1 AuxInfo=1/0/N:19,17,16,13,15,10,12,18,11,9,14,4,6,7,8,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:31ONN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s2s4;s4;s2s6;s3s5;s8;s4;s6;s7;s9s10;s1s11;s12s14;s9;s16;s3s17;s1;s2;s10;s11;s12;s13;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22198.inp" -scrdir="/scratch/" chk=000149174-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 000149174 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.001928 0.000395 0.006751 0.002044 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.598471e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1268.0606410008 214 504 214 65 65 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.18399999999986 AuxInfo=1/0/N:19,17,16,13,15,10,12,18,11,9,14,4,6,7,8,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:31ONN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s2s4;s4;s2s6;s3s5;s8;s4;s6;s7;s9s10;s1s11;s12s14;s9;s16;s3s17;s1;s2;s10;s11;s12;s13;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.597338 0.000000 8.387501 2.956701 0.000000 5.113713 2.300948 3.751776 0.000000 6.035988 1.389146 2.426855 1.427280 0.000000 3.754832 2.306708 4.719762 1.456542 2.310138 0.000000 4.206146 1.406034 4.322774 2.324520 2.275467 1.440294 0.000000 7.432992 2.526735 1.384543 2.504869 1.426049 3.682514 3.664882 0.000000 7.964991 3.784015 2.501917 2.854773 2.450997 4.280927 4.684280 1.451585 0.000000 5.889994 3.639374 4.281117 1.429530 2.464231 2.659848 3.742455 2.897398 2.474073 0.000000 2.495238 3.644385 6.133709 2.639869 3.714484 1.418696 2.475585 5.050967 5.479107 3.428491 0.000000 3.692621 2.556892 5.499112 3.674616 3.660055 2.489013 1.412470 5.009953 6.089658 5.056715 2.886994 0.000000 7.272225 4.193874 3.798771 2.444794 2.819853 3.866054 4.693601 2.508468 1.442229 1.396697 4.793940 6.085577 0.000000 1.406980 4.191377 6.990724 3.850223 4.663408 2.428561 2.805092 6.074359 6.700030 4.804712 1.411681 2.467167 6.143205 0.000000 2.380139 3.772799 6.723964 4.249811 4.642169 2.824049 2.414695 6.057249 6.955597 5.470225 2.475618 1.404919 6.685049 1.428642 0.000000 9.394956 4.969503 2.860853 4.283973 3.738682 5.702550 6.011447 2.449315 1.429966 3.798373 6.908484 7.397605 2.528823 8.125758 8.335520 0.000000 10.164476 5.181234 2.449933 5.099719 4.199996 6.411074 6.420336 2.774216 2.449709 4.923040 7.729610 7.726282 3.792693 8.826762 8.824649 1.400982 0.000000 9.669403 4.305653 1.351487 4.840560 3.644282 5.953906 5.659910 2.335877 2.810425 5.073519 7.350347 6.850575 4.250665 8.282778 8.067388 2.441730 1.429558 0.000000 1.458848 6.438245 9.016305 5.439318 6.595342 4.299310 5.125425 7.909622 8.191075 5.879520 2.882637 4.912024 7.271812 2.449064 3.720879 9.601741 10.531722 10.223800 0.000000 6.358670 1.018662 2.757411 3.272311 2.125507 3.298426 2.184047 2.832136 4.244152 4.543155 4.586711 2.955342 4.912730 4.970990 4.315634 5.236198 5.172921 4.073989 7.308532 0.000000 5.593887 4.496128 5.376872 2.195231 3.460580 2.999492 4.312587 3.993234 3.466322 1.095836 3.305501 5.488460 2.164465 4.715502 5.633707 4.689555 5.904955 6.147242 5.325040 5.457867 0.000000 2.791039 4.491852 6.688843 2.971816 4.275924 2.185298 3.470295 5.476639 5.627125 3.294447 1.094097 3.981088 4.688509 2.191959 3.473708 7.027583 8.004596 7.812120 2.585921 5.480702 2.826585 0.000000 4.553707 2.900166 5.652764 4.518191 4.206950 3.489364 2.195739 5.425636 6.653982 5.938193 3.981950 1.095020 6.845045 3.459217 2.173610 7.869622 8.015461 6.984955 5.866490 2.916823 6.468363 5.076047 0.000000 7.989235 5.289623 4.683925 3.443205 3.916131 4.803628 5.739826 3.490903 2.189117 2.166735 5.568348 7.114783 1.096432 6.960003 7.625153 2.762394 4.153529 4.905750 7.816982 6.002766 2.497545 5.281652 7.909761 0.000000 2.536247 4.712923 7.667246 5.343443 5.683178 3.917365 3.420399 7.084727 8.030000 6.558226 3.445812 2.180674 7.779288 2.168382 1.094244 9.398593 9.838825 9.017696 3.992940 5.124075 6.683411 4.352103 2.520969 8.716175 0.000000 9.980677 5.932563 3.957297 4.939128 4.632386 6.392657 6.872760 3.453023 2.188682 4.163768 7.486388 8.278260 2.774609 8.778492 9.122941 1.096470 2.175460 3.444683 10.043272 6.275614 4.874546 7.458094 8.822240 2.555510 10.203612 0.000000 11.254458 6.246585 3.421048 6.177164 5.293859 7.502407 7.505887 3.867853 3.451514 5.915694 8.812157 8.798593 4.700107 9.920164 9.913438 2.178204 1.094707 2.189190 11.599286 6.176088 6.851987 9.057861 9.051344 4.886128 10.921810 2.525582 0.000000 10.451402 4.931639 2.081591 5.794379 4.506050 6.801122 6.330125 3.316360 3.906689 6.133828 8.215290 7.403714 5.346365 9.049756 8.695640 3.438270 2.198156 1.096391 11.097867 4.491618 7.215968 8.752342 7.387341 5.991663 9.584368 4.358256 2.526655 0.000000 2.048015 7.448302 10.086052 6.536097 7.671172 5.366342 6.101034 8.998875 9.291129 6.969117 3.957209 5.728171 8.358475 3.330642 4.427602 10.700785 11.630717 11.306812 1.100367 8.282559 6.378467 3.679428 6.601185 8.875376 4.456460 11.131895 12.699183 12.167254 0.000000 2.131625 6.421559 8.853182 5.224605 6.443895 4.227525 5.188654 7.696705 7.875511 5.526776 2.868675 5.153507 6.891930 2.774395 4.096999 9.261748 10.242801 10.014488 1.108918 7.329597 4.905880 2.377426 6.149140 7.375040 4.499442 9.649335 11.293088 10.921374 1.804997 0.000000 2.131619 6.421201 8.852877 5.224327 6.443584 4.227235 5.188311 7.696432 7.875290 5.526570 2.868474 5.153167 6.891750 2.774198 4.096725 9.261537 10.242552 10.014202 1.108919 7.329238 4.905734 2.377340 6.148771 7.374897 4.499198 9.649153 11.292847 10.921069 1.805007 1.807485 0.000000 C16H12N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.18399999999986 AuxInfo=1/0/N:19,17,16,13,15,10,12,18,11,9,14,4,6,7,8,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:31ONN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s2s4;s4;s2s6;s3s5;s8;s4;s6;s7;s9s10;s1s11;s12s14;s9;s16;s3s17;s1;s2;s10;s11;s12;s13;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1319088 0.1941020 0.1658683 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= 9591 NPrTT= 49890 LenC2= 8386 LenP2D= 27785. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 3.01D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 206 206 206 206 206 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -800.397807531583 -800.470558157843 -0.072750626260 -800.549738880812 -0.079180722969 -800.555674204507 -0.005935323696 -800.597982913903 -0.042308709395 -800.600178094665 -0.002195180763 -800.600311679549 -0.000133584884 -800.600357440209 -0.000045760660 -800.600361880832 -0.000004440622 -800.600481178540 -0.000119297708 -800.600481181165 -0.000000002625 -800.600481402972 -0.000000221807 -800.600481552407 -0.000000149435 -800.600481566351 -0.000000013944 -800.600481566989 -0.000000000638 -800.600481567070 -0.000000000082 -800.600481567107 -0.000000000036 -800.600481567 17 7.966593547164e+02 -4.399048073837e+03 1.533727596552e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754515. IVT= 158920 IEndB= 158920 NGot= 939524096 MDV= 674738662 LenX= 674738662 LenY= 674692425 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= 23005 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269604941. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.01D-14 1.04D-09 XBig12= 1.18D+03 2.04D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.01D-14 1.04D-09 XBig12= 1.66D+02 2.16D+00. 93 vectors produced by pass 2 Test12= 1.01D-14 1.04D-09 XBig12= 1.23D+00 1.01D-01. 93 vectors produced by pass 3 Test12= 1.01D-14 1.04D-09 XBig12= 6.41D-04 2.69D-03. 78 vectors produced by pass 4 Test12= 1.01D-14 1.04D-09 XBig12= 9.02D-08 2.59D-05. 19 vectors produced by pass 5 Test12= 1.01D-14 1.04D-09 XBig12= 1.22D-11 4.46D-07. 2 vectors produced by pass 6 Test12= 1.01D-14 1.04D-09 XBig12= 2.33D-15 4.79D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 471 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 215.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 372.284 4.358 196.608 0.000 -0.003 77.372 722.408 10.972 454.126 0.002 -0.009 118.422 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2119.500S 2017-07-31T01:20:34.000+02:00 -18.78740 -14.04100 -14.00165 -9.95967 -9.94828 -9.94508 -9.94230 -9.94212 -9.93828 -9.92483 -9.92340 -9.91601 -9.91360 -9.91318 -9.91141 -9.91141 -9.90639 -9.90580 -9.90412 -0.96371 -0.90345 -0.86414 -0.77004 -0.76905 -0.73238 -0.70916 -0.68413 -0.67200 -0.65876 -0.63396 -0.58974 -0.58448 -0.55079 -0.54500 -0.53417 -0.49592 -0.48657 -0.46841 -0.46063 -0.44500 -0.42462 -0.42071 -0.40949 -0.40762 -0.39660 -0.39146 -0.38177 -0.36723 -0.36425 -0.35970 -0.35615 -0.35517 -0.33745 -0.32021 -0.31300 -0.31075 -0.29863 -0.27823 -0.27228 -0.25975 -0.24257 -0.21882 -0.21065 -0.18796 -0.17316 -0.08024 -0.06320 -0.02372 -0.01092 0.00131 0.04735 0.05161 0.07049 0.08752 0.09847 0.10341 0.10776 0.11622 0.12109 0.12751 0.13507 0.14192 0.14225 0.15253 0.16522 0.16934 0.16983 0.18246 0.18634 0.19196 0.20096 0.20497 0.22018 0.22402 0.23243 0.23354 0.24265 0.25475 0.25685 0.26872 0.27424 0.27717 0.29099 0.29426 0.29775 0.29779 0.30496 0.31570 0.32656 0.32861 0.33042 0.33880 0.35189 0.35405 0.35693 0.36041 0.36513 0.37068 0.38069 0.38119 0.38608 0.38973 0.39549 0.39963 0.40916 0.41856 0.42204 0.42529 0.43075 0.43812 0.43981 0.46205 0.46380 0.47027 0.48013 0.50244 0.50388 0.51571 0.54023 0.55424 0.57355 0.58388 0.58435 0.58908 0.59618 0.61684 0.62819 0.63447 0.64287 0.66944 0.67460 0.68167 0.70130 0.70963 0.73771 0.75059 0.76307 0.78387 0.79059 0.81126 0.83596 0.85883 0.87027 0.88140 0.91293 0.92748 0.94080 0.96040 0.97399 0.99205 1.00223 1.01827 1.02260 1.03159 1.04936 1.07520 1.08876 1.09864 1.12044 1.13140 1.13886 1.16263 1.17799 1.20281 1.21916 1.22667 1.24657 1.27528 1.33600 1.40367 1.42510 1.44651 1.49814 1.52530 1.80411 22.25967 22.44199 22.47057 22.51535 22.54768 22.55488 22.58250 22.59541 22.62673 22.64970 22.69873 22.72297 22.73756 22.75726 22.78499 22.82317 31.52674 31.54866 41.56660 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.266348 -0.441324 -0.041088 0.180288 0.131655 0.224521 0.194155 -0.162992 0.498139 -0.415959 -0.555364 -0.334129 -0.455944 0.309807 -0.344404 -0.348448 -0.185740 -0.369375 -0.536990 0.328649 0.231721 0.247963 0.238883 0.229099 0.249884 0.245186 0.227106 0.240007 0.243970 0.218535 0.218535 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O N N C C C C C C C C C C C C C C C C -0.266348 -0.112675 -0.041088 0.180288 0.131655 0.224521 0.194155 -0.162992 0.498139 -0.184237 -0.307402 -0.095246 -0.226845 0.309807 -0.094520 -0.103262 0.041366 -0.129369 0.144051 0.00000 2.77268106e-01 7.42778066e-01 1.66864909e-04 3.72283701e+02 4.35801547e+00 1.96608222e+02 2.65511787e-04 -2.59843058e-03 7.73723551e+01 -0.0009 0.0008 0.0011 4.7140 5.8665 13.2215 48.7821 80.8388 110.9014 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 48.7386 80.8353 110.9005 122.9445 155.5551 183.7431 196.7897 237.1220 277.0136 298.5901 315.6821 359.8892 384.3382 428.3580 440.9577 448.1119 491.9456 516.7566 517.3224 561.8637 564.4074 581.3806 602.3480 616.6255 627.2111 677.1456 705.2365 750.2935 750.3558 783.3781 787.9311 810.8569 811.4135 838.4122 844.7947 857.1737 875.3644 935.3851 942.1603 945.9191 958.4338 983.8035 999.9305 1026.7724 1052.8897 1077.4881 1116.9245 1125.2227 1143.7961 1157.0197 1184.3283 1203.0341 1222.7899 1228.4194 1249.1695 1278.1730 1304.4688 1327.6756 1349.5147 1380.9617 1404.7920 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