Gaussian 09 GINC-KIMIK2028 CBGUSER 000272335 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 236.18399999999986 0 1 AuxInfo=1/0/N:19,17,18,13,11,8,15,16,7,9,14,5,12,4,6,10,3,2,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.1/rA:31O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s3s4;s4;s5;s5;s1s2s6;s7;s2;s8s11;s3s9;s12;s12;s15;s16;s17s18;s7;s8;s9;s11;s2;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10319.inp" -scrdir="/scratch/" chk=000272335.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000272335 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 1 2 2 2 3 3 4 4 4 5 5 6 7 7 8 8 9 9 11 11 12 12 13 14 15 15 16 16 17 17 18 18 19 10 10 12 24 6 14 5 6 7 8 9 10 11 20 13 21 14 22 13 23 15 16 25 26 17 27 18 28 19 29 19 30 31 1.2179 1.3997 1.4339 1.0292 1.335 1.3817 1.4241 1.4382 1.4306 1.4319 1.4268 1.5227 1.3713 1.0972 1.3713 1.0891 1.3792 1.0889 1.4269 1.09 1.4047 1.4118 1.0904 1.0957 1.3963 1.0949 1.3944 1.0871 1.3979 1.0903 1.3994 1.0897 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 12 6 5 5 6 4 4 8 3 3 4 4 4 11 5 5 13 5 5 14 1 1 2 7 7 13 2 2 15 8 8 11 3 3 9 12 12 17 12 12 18 15 15 19 16 16 19 17 17 18 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 12 24 24 14 6 7 7 8 9 9 4 10 10 11 20 20 13 21 21 14 22 22 2 6 6 13 23 23 15 16 16 11 25 25 9 26 26 17 27 27 18 28 28 19 29 29 19 30 30 18 31 31 125.8206 118.1309 115.6883 118.8865 116.9987 119.0008 124.0004 119.338 118.9428 121.7189 123.31 116.2319 120.4507 120.4026 118.6858 120.9025 120.2327 118.66 121.1073 119.3482 119.5086 121.1431 123.4147 121.911 114.6412 120.5564 120.7088 118.7343 122.7134 116.8948 120.387 120.465 120.8853 118.6494 122.5061 114.7872 122.7066 119.2497 120.5691 120.1805 119.3296 120.8412 119.8291 120.7659 119.3101 119.924 120.5721 119.5584 119.8695 119.6953 120.1957 120.1089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 24 24 10 10 24 24 14 14 6 6 6 6 7 7 5 5 7 7 5 5 6 6 4 4 9 9 4 4 8 8 3 3 4 4 4 4 20 20 5 5 21 21 5 5 22 22 7 7 23 23 2 2 16 16 2 2 15 15 12 12 27 27 12 12 28 28 15 15 29 29 16 16 30 30 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 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 10 10 10 10 12 12 12 12 6 6 14 14 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 1 6 1 6 15 16 15 16 4 10 9 26 8 9 8 9 3 10 3 10 11 20 11 20 13 21 13 21 14 22 14 22 1 2 1 2 13 23 13 23 11 25 11 25 3 26 3 26 8 25 8 25 17 27 17 27 18 28 18 28 19 29 19 29 19 30 19 30 18 31 18 31 17 31 17 31 1.4957 179.4356 174.284 -7.7761 -3.6674 177.1264 -176.611 4.1829 -0.3027 178.7143 0.7784 -179.3016 -179.3368 0.8487 0.7559 -179.0586 -0.5027 -179.4799 179.3994 0.4223 -0.6781 178.23 179.4215 -1.6703 -0.3224 179.769 179.4868 -0.4219 -0.4274 179.4637 179.7627 -0.3462 -147.1195 34.9062 31.9275 -146.0468 0.1568 179.8805 -178.7269 0.9968 -0.2056 179.9914 179.7007 -0.1022 -0.4088 179.6776 179.7019 -0.2117 0.2935 -179.8992 -179.4356 0.3717 -179.0063 1.2946 0.173 -179.5261 179.0362 -1.0281 -0.1895 179.7462 -0.0308 -179.9638 179.6695 -0.2636 0.0635 -179.9851 -179.8729 0.0784 -0.094 179.999 179.8387 -0.0683 0.077 179.9841 -179.8741 0.033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 186 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= 8337 LenP2D= 27363. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 5.52D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00557 0.01200 0.01383 0.01432 0.01630 0.01703 0.01712 0.01750 0.01907 0.01923 0.01937 0.01987 0.02010 0.02022 0.02060 0.02080 0.02096 0.02104 0.02104 0.02117 0.02127 0.02135 0.02150 0.02195 0.02212 0.02260 0.02273 0.04783 0.14255 0.15895 0.15994 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16007 0.16013 0.21967 0.22000 0.22001 0.22321 0.22669 0.22932 0.23595 0.24247 0.24450 0.24714 0.24869 0.25037 0.29975 0.33402 0.33911 0.34161 0.34733 0.34772 0.34808 0.34834 0.34895 0.34934 0.35087 0.35121 0.35215 0.35696 0.37766 0.38810 0.39480 0.40258 0.40801 0.41091 0.41363 0.42321 0.43198 0.44485 0.44912 0.45942 0.46024 0.46721 0.47135 0.48547 0.49401 0.49802 0.54801 0.59267 0.84828 RFO step: Lambda=-3.18876806D-06. 1 2 3 0.00191453 0.00000372 0.00000000 0.00000158 0.00000067 0.00000067 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 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 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 2.40780 2.61322 2.67237 1.95801 2.56536 2.59563 2.74965 2.73330 2.71544 2.70831 2.70381 2.88621 2.64045 2.06347 2.63650 2.07147 2.63661 2.06953 2.70446 2.07006 2.68859 2.69021 2.07038 2.06779 2.66685 2.06271 2.66193 2.07356 2.67242 2.07105 2.67484 2.07063 2.06978 2.25562 1.94547 2.08209 2.09247 2.04128 2.07036 2.17154 2.08753 2.07239 2.12326 2.13713 1.99186 2.15420 2.09863 2.06178 2.12278 2.10103 2.07541 2.10674 2.08574 2.09645 2.10099 2.18106 2.15892 1.94320 2.11197 2.08678 2.08444 2.14849 2.04738 2.08732 2.09685 2.09748 2.08886 2.13735 2.02247 2.12337 2.08273 2.08063 2.11982 2.09982 2.08770 2.09567 2.11563 2.07613 2.09142 2.09966 2.08635 2.09717 2.08120 2.10224 2.09974 -0.00203 3.13895 -3.14117 -0.00018 -0.00125 3.13799 3.13772 -0.00623 -0.00034 -3.14098 -0.00102 3.14055 3.14067 -0.00132 -0.00060 3.14059 0.00149 -3.14115 -3.14044 0.00011 0.00018 -3.14075 -3.14107 0.00119 0.00079 -3.14065 -3.14039 0.00136 0.00010 -3.14151 3.14128 -0.00033 3.13641 -0.00459 -0.00422 3.13797 0.00007 -3.14072 3.14097 0.00018 -0.00054 3.14100 3.14089 -0.00075 0.00113 -3.14044 -3.14044 0.00117 0.00011 -3.14143 3.14090 -0.00064 3.13825 -0.00509 -0.00093 3.13891 -3.13823 0.00274 0.00109 -3.14112 0.00024 3.14123 -3.13956 0.00143 -0.00055 3.14065 -3.14152 -0.00032 0.00030 3.14121 -3.14068 0.00023 -0.00015 -3.14106 -3.14135 0.00093 -0.00049 0.00030 0.00034 -0.00027 -0.00019 -0.00008 -0.00025 -0.00021 -0.00010 -0.00001 -0.00011 -0.00020 -0.00020 0.00007 -0.00018 0.00000 0.00012 -0.00001 0.00005 -0.00002 0.00010 -0.00013 -0.00001 -0.00001 -0.00009 -0.00007 -0.00013 0.00001 -0.00014 0.00000 -0.00009 -0.00001 -0.00002 0.00043 -0.00013 -0.00030 -0.00023 0.00006 0.00009 -0.00015 -0.00002 -0.00006 0.00009 0.00019 0.00008 -0.00026 -0.00004 0.00001 0.00004 -0.00003 -0.00001 0.00004 -0.00004 0.00000 0.00004 0.00038 -0.00025 -0.00013 -0.00001 0.00005 -0.00004 0.00036 -0.00026 -0.00009 0.00002 0.00002 -0.00004 0.00009 -0.00006 -0.00003 0.00002 0.00006 -0.00008 0.00005 -0.00001 -0.00004 0.00001 0.00000 -0.00001 0.00003 -0.00003 0.00000 -0.00002 0.00001 0.00001 0.00004 0.00008 0.00003 0.00007 -0.00003 0.00003 -0.00002 0.00004 0.00003 0.00000 0.00001 0.00001 0.00002 0.00003 0.00001 0.00002 -0.00005 -0.00002 -0.00004 -0.00001 0.00000 -0.00002 -0.00001 -0.00003 -0.00002 -0.00002 -0.00003 -0.00003 0.00001 0.00000 0.00002 0.00001 0.00004 0.00000 0.00001 -0.00003 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00007 0.00011 0.00001 0.00005 -0.00007 -0.00005 -0.00001 0.00000 -0.00001 0.00001 -0.00005 -0.00003 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00006 0.00026 0.00035 0.00009 -0.00012 0.00000 -0.00020 -0.00021 -0.00027 -0.00019 -0.00009 -0.00007 -0.00015 0.00008 -0.00014 -0.00008 -0.00019 -0.00007 -0.00023 -0.00005 0.00003 -0.00017 -0.00007 0.00001 -0.00016 -0.00009 -0.00021 -0.00009 -0.00025 -0.00006 -0.00022 -0.00008 -0.00008 0.00085 -0.00050 -0.00036 -0.00009 0.00006 0.00009 -0.00015 -0.00003 -0.00005 0.00008 0.00004 0.00026 -0.00030 -0.00006 0.00008 -0.00002 -0.00004 0.00006 -0.00002 0.00003 0.00000 -0.00003 0.00034 -0.00070 0.00035 0.00001 -0.00004 0.00003 0.00070 -0.00054 -0.00016 0.00002 -0.00003 0.00000 0.00001 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0.00001 0.00004 0.00015 0.00009 0.00007 0.00013 0.00007 0.00005 -0.00002 0.00104 -0.00101 -0.00075 0.00000 0.00019 -0.00019 -0.00002 -0.00012 0.00014 0.00061 -0.00006 -0.00056 -0.00008 0.00000 0.00008 -0.00007 -0.00020 0.00027 -0.00013 -0.00011 0.00024 0.00059 0.00032 -0.00092 -0.00007 0.00039 -0.00031 -0.00001 -0.00001 0.00003 0.00006 0.00023 -0.00028 0.00039 -0.00030 -0.00009 0.00001 0.00038 -0.00039 -0.00001 0.00015 -0.00014 0.00000 -0.00004 0.00003 0.00003 -0.00009 0.00006 -0.00006 0.00001 0.00005 0.00174 0.00098 0.00036 -0.00041 -0.00272 -0.00021 -0.00125 0.00126 0.00177 -0.00016 0.00048 0.00023 0.00061 0.00148 0.00094 0.00181 -0.00271 -0.00060 -0.00306 -0.00095 -0.00021 -0.00077 0.00014 -0.00041 -0.00117 -0.00092 -0.00205 -0.00181 0.00057 -0.00010 0.00145 0.00078 0.00242 0.00317 0.00046 0.00122 -0.00032 -0.00111 0.00025 -0.00054 0.00064 0.00086 0.00039 0.00061 -0.00164 -0.00138 -0.00097 -0.00071 0.00011 -0.00010 0.00090 0.00069 0.00295 0.00453 0.00039 0.00197 -0.00292 -0.00238 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0.00081 0.00148 -0.00254 -0.00066 -0.00238 -0.00051 -0.00024 -0.00108 -0.00040 -0.00124 -0.00091 -0.00084 -0.00161 -0.00154 0.00024 -0.00035 0.00093 0.00034 0.00232 0.00138 0.00059 -0.00035 -0.00023 -0.00091 0.00063 -0.00005 0.00044 0.00064 0.00037 0.00057 -0.00144 -0.00124 -0.00086 -0.00066 0.00014 -0.00006 0.00082 0.00062 0.00320 0.00490 0.00043 0.00214 -0.00306 -0.00246 -0.00046 0.00014 -0.00039 0.00059 -0.00213 -0.00115 0.00043 0.00061 -0.00017 0.00001 0.00036 0.00073 -0.00063 -0.00026 -0.00037 -0.00074 -0.00056 -0.00093 2.40706 2.61374 2.67303 1.95726 2.56497 2.59566 2.74908 2.73301 2.71537 2.70841 2.70368 2.88569 2.64010 2.06362 2.63619 2.07149 2.63685 2.06952 2.70473 2.07002 2.68864 2.69002 2.07037 2.06776 2.66674 2.06263 2.66176 2.07361 2.67225 2.07107 2.67475 2.07062 2.06975 2.25645 1.94602 2.08071 2.09163 2.04134 2.07064 2.17121 2.08748 2.07222 2.12349 2.13778 1.99205 2.15335 2.09849 2.06186 2.12284 2.10092 2.07527 2.10699 2.08564 2.09634 2.10121 2.18199 2.15855 1.94264 2.11191 2.08712 2.08415 2.14918 2.04682 2.08719 2.09693 2.09767 2.08858 2.13775 2.02211 2.12332 2.08279 2.08104 2.11935 2.09989 2.08781 2.09548 2.11564 2.07611 2.09143 2.09972 2.08624 2.09723 2.08114 2.10226 2.09979 -0.00002 -3.14126 -3.14118 0.00076 -0.00353 3.13842 3.13761 -0.00363 0.00111 -3.14124 -0.00041 3.14098 -3.14156 0.00031 0.00021 -3.14111 -0.00105 3.14137 3.14036 -0.00040 -0.00006 3.14136 -3.14147 -0.00005 -0.00013 -3.14149 3.14119 -0.00018 0.00033 3.14132 -3.14098 0.00001 3.13873 -0.00320 -0.00363 3.13762 -0.00016 3.14155 -3.14158 0.00014 -0.00010 -3.14154 3.14126 -0.00018 -0.00031 3.14150 -3.14130 0.00051 0.00025 -3.14149 -3.14147 -0.00002 3.14145 -0.00019 -0.00050 3.14104 -3.14129 0.00028 0.00064 -3.14097 -0.00015 -3.14136 3.14149 0.00028 -0.00013 3.14127 3.14149 -0.00031 0.00066 -3.14125 -3.14131 -0.00004 -0.00052 3.14139 3.14128 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000487 0.000110 0.008898 0.001916 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.512040e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 2 3 3 4 4 4 5 5 6 7 7 8 8 9 9 11 11 12 12 13 14 15 15 16 16 17 17 18 18 19 10 10 12 24 6 14 5 6 7 8 9 10 11 20 13 21 14 22 13 23 15 16 25 26 17 27 18 28 19 29 19 30 31 1.2742 1.3829 1.4142 1.0361 1.3575 1.3735 1.4551 1.4464 1.4369 1.4332 1.4308 1.5273 1.3973 1.0919 1.3952 1.0962 1.3952 1.0951 1.4311 1.0954 1.4227 1.4236 1.0956 1.0942 1.4112 1.0915 1.4086 1.0973 1.4142 1.096 1.4155 1.0957 1.0953 -DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 10 10 12 6 5 5 6 4 4 8 3 3 4 4 4 11 5 5 13 5 5 14 1 1 2 7 7 13 2 2 15 8 8 11 3 3 9 12 12 17 12 12 18 15 15 19 16 16 19 17 17 18 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 12 24 24 14 6 7 7 8 9 9 4 10 10 11 20 20 13 21 21 14 22 22 2 6 6 13 23 23 15 16 16 11 25 25 9 26 26 17 27 27 18 28 28 19 29 29 19 30 30 18 31 31 129.2376 111.4674 119.2948 119.89 116.9569 118.6229 124.4201 119.6066 118.7393 121.6541 122.4484 114.1249 123.4266 120.2425 118.1311 121.6264 120.3801 118.9125 120.7074 119.5042 120.118 120.3778 124.9653 123.6973 111.3374 121.007 119.5635 119.4295 123.0993 117.306 119.5945 120.1408 120.1766 119.6827 122.4611 115.8789 121.66 119.3318 119.2116 121.4565 120.3109 119.6161 120.0729 121.2169 118.9535 119.8296 120.3016 119.5392 120.1592 119.2441 120.4497 120.3062 -DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = -0.0001|-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 = 0.0001|-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 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 12 12 24 24 10 10 24 24 14 14 6 6 6 6 7 7 5 5 7 7 5 5 6 6 4 4 9 9 4 4 8 8 3 3 4 4 4 4 20 20 5 5 21 21 5 5 22 22 7 7 23 23 2 2 16 16 2 2 15 15 12 12 27 27 12 12 28 28 15 15 29 29 16 16 30 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 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 10 10 10 10 12 12 12 12 6 6 14 14 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 1 6 1 6 15 16 15 16 4 10 9 26 8 9 8 9 3 10 3 10 11 20 11 20 13 21 13 21 14 22 14 22 1 2 1 2 13 23 13 23 11 25 11 25 3 26 3 26 8 25 8 25 17 27 17 27 18 28 18 28 19 29 19 29 19 30 19 30 18 31 18 31 17 31 17 -0.1164 -180.1511 -179.9756 -0.0103 -0.0717 179.7934 179.778 -0.3569 -0.0196 -179.9648 -0.0587 179.9403 -180.0527 -0.0758 -0.0344 -180.0576 0.0854 180.0255 180.066 0.0062 0.0103 180.0484 -179.97 0.068 0.0452 -179.9459 180.0691 0.078 0.0055 180.0046 -180.0182 -0.0191 179.7031 -0.2627 -0.2416 179.7926 0.0039 180.0499 -180.0355 0.0105 -0.0311 -180.0338 179.9598 -0.0429 0.0649 180.0659 -179.9342 0.0668 0.0064 -179.9909 -180.0396 -0.037 179.8087 -0.2916 -0.0535 179.8462 -179.8074 0.1572 0.0627 -179.9727 0.0139 -180.0207 180.1166 0.0819 -0.0316 179.9463 180.0039 -0.0182 0.0172 -180.022 -179.9479 0.013 -0.0083 180.0308 180.0139 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 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:19,17,18,13,11,8,15,16,7,9,14,5,12,4,6,10,3,2,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.1/rA:31O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s3s4;s4;s5;s5;s1s2s6;s7;s2;s8s11;s3s9;s12;s12;s15;s16;s17s18;s7;s8;s9;s11;s2;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.306522 0.000000 3.490169 2.797195 0.000000 2.968805 3.716319 2.441213 0.000000 4.358771 4.849999 2.822056 1.424122 0.000000 2.400582 2.460720 1.334988 1.438228 2.440549 0.000000 2.869272 4.274532 3.758562 1.430637 2.459757 2.533065 0.000000 5.331615 6.121584 4.253834 2.465087 1.431885 3.757648 2.819344 0.000000 5.058746 5.013639 2.420569 2.455715 1.426800 2.767775 3.759635 2.496856 0.000000 1.217933 1.399685 2.428579 2.570423 3.850194 1.522743 3.012638 5.034838 4.289267 0.000000 4.169023 5.629429 4.872816 2.431619 2.815790 3.770806 1.371281 2.429173 4.242290 4.383703 0.000000 2.913376 1.433883 4.200356 5.010652 6.227557 3.839817 5.329866 7.446528 6.446371 2.522759 6.670237 0.000000 5.254421 6.435168 5.075395 2.820716 2.430697 4.257148 2.430225 1.371345 3.742208 5.240109 1.426908 7.627636 0.000000 4.683228 4.151419 1.381681 2.792293 2.422128 2.339514 4.222768 3.743182 1.379155 3.713714 5.047339 5.560197 4.852744 0.000000 2.803454 2.491230 5.154999 5.477637 6.825423 4.519201 5.461167 7.914693 7.266983 3.013471 6.737846 1.404690 7.874776 6.528133 0.000000 4.304564 2.425039 4.922703 6.118856 7.212688 4.861801 6.576955 8.489047 7.232882 3.753653 7.909146 1.411839 8.782555 6.201237 2.443930 0.000000 4.146122 3.750877 6.477720 6.864220 8.215582 5.905569 6.781404 9.290419 8.641218 4.406922 8.016503 2.416507 9.201958 7.855387 1.396297 2.801108 0.000000 5.267833 3.707900 6.295705 7.380087 8.535813 6.168418 7.698755 9.778352 8.611867 4.937265 9.012736 2.422035 9.981091 7.587873 2.805411 1.394394 2.418760 0.000000 5.211465 4.230339 6.969871 7.707513 8.983819 6.614639 7.793845 10.142451 9.243849 5.207152 9.066863 2.797825 10.174878 8.324175 2.429123 2.426403 1.397892 1.399355 0.000000 2.149721 3.883009 4.102041 2.181204 3.447515 2.771293 1.097244 3.916394 4.633439 2.646442 2.151708 4.708071 3.433094 4.854002 4.617839 6.028655 5.879791 7.030726 6.974535 0.000000 6.359025 7.004548 4.878266 3.443858 2.175349 4.614358 3.908349 1.089053 2.716648 5.985817 3.426051 8.370362 2.147044 4.087265 8.916375 9.345247 10.298708 10.667264 11.103728 5.005349 0.000000 6.133762 6.065361 3.406813 3.442087 2.179903 3.856492 4.635654 2.729392 1.088903 5.377495 4.884366 7.498995 4.093548 2.154330 8.349765 8.226458 9.720025 9.614317 10.293299 5.586681 2.494772 0.000000 4.608944 6.277522 5.852757 3.427286 3.905482 4.671156 2.143633 3.401846 5.332088 5.040040 1.090011 7.165321 2.172476 6.115119 7.042730 8.445899 8.231557 9.447447 9.359242 2.491500 4.309761 5.954082 0.000000 3.197673 1.029242 2.423191 3.912480 4.811508 2.568988 4.737653 6.158937 4.702163 2.092109 6.050257 2.096381 6.666702 3.675502 3.378018 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2.599453 4.568647 4.004628 4.816568 4.664586 6.789745 5.371993 6.927635 0.000000 6.340460 7.685471 6.186192 3.953754 3.449692 5.398069 3.445993 2.164153 4.661226 6.417007 2.191207 8.944071 1.095598 5.876516 9.252777 10.107855 10.635123 11.381718 11.629570 4.358879 2.505667 4.843905 2.511918 7.757602 0.000000 5.704506 4.469892 2.096657 3.911059 3.448065 3.325791 5.347979 4.673014 2.178687 4.518006 6.165396 5.714744 5.889552 1.094227 6.960599 5.950680 8.159737 7.325749 8.332626 5.945951 4.847177 2.523422 7.241465 3.591813 6.825141 0.000000 2.216119 2.737560 5.073969 5.182545 6.586985 4.303446 5.094773 7.636815 7.100791 2.780080 6.382748 2.175190 7.552180 6.426600 1.091538 3.444758 2.188784 3.928693 3.456388 4.217180 8.663010 8.194090 6.648628 3.765094 8.532016 7.107561 0.000000 4.905978 2.632055 4.197160 6.154461 6.972875 4.709041 7.033298 8.388947 6.573898 4.010989 8.403960 2.185082 9.011488 5.276497 3.452765 1.097281 3.914401 2.176545 3.443721 6.750162 9.090647 7.441817 9.143900 2.354234 10.107063 5.248138 4.348155 0.000000 4.727606 4.653552 7.219171 7.666406 9.043582 6.672546 7.598050 10.137250 9.432634 5.154731 8.860367 3.435102 10.058385 8.592499 2.165679 3.913071 1.095955 3.435793 2.177823 6.683678 11.150941 10.512534 9.044222 5.534631 11.025544 9.108201 2.511561 5.010347 0.000000 6.440550 4.592059 6.627675 8.348336 9.321509 6.936420 9.007707 10.707714 9.035786 5.907685 10.404696 3.446311 11.188250 7.764061 3.932951 2.169517 3.437593 1.095731 2.182337 8.507214 11.478258 9.929960 11.003002 4.689161 12.277155 7.739420 5.024382 2.498701 4.346293 0.000000 6.386781 5.349201 7.838513 8.968485 10.189234 7.716185 9.249208 11.455907 10.241350 6.350854 10.607344 3.936572 11.641854 9.143028 3.452662 3.442353 2.183912 2.183536 1.095278 8.494775 12.370633 11.250478 10.975755 5.892535 12.682210 9.377361 4.362070 4.349003 2.514409 2.518666 0.000000 1.0694519 0.1796992 0.1538488 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= 205 205 205 205 205 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 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= 8284 LenP2D= 27189. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 5.68D-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= 205 205 205 205 205 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -800.301474419761 -800.386613942017 -0.085139522255 -800.454900118989 -0.068286176972 -799.991036382103 0.463863736885 -800.555398412396 -0.564362030293 -800.588958404229 -0.033559991833 -800.593310227026 -0.004351822797 -800.593650193828 -0.000339966802 -800.593692345825 -0.000042151997 -800.593696353487 -0.000004007662 -800.593682706343 0.000013647144 -800.593682966504 -0.000000260161 -800.593682970072 -0.000000003568 -800.593683115793 -0.000000145721 -800.593683125527 -0.000000009734 -800.593683126630 -0.000000001103 -800.593683126660 -0.000000000029 -800.593683126673 -0.000000000014 -800.593683127 18 7.972997953880e+02 -4.365779660089e+03 1.516681096824e+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= 939524096 MDV= 674739014 LenX= 674739014 LenY= 674692777 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. -1.00593967e+00 -3.38777442e-02 8.46890188e-01 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 0.008733621 -0.040721553 -0.061283110 0.004184161 0.002835185 -0.001453463 0.002969563 0.011349612 0.009875963 0.009234181 -0.003239710 -0.006531960 -0.013736074 0.001852388 0.003117847 0.008407573 -0.007011080 -0.003123234 0.022065341 0.002848422 -0.000658293 -0.000887576 0.015255267 0.007821846 -0.007470820 -0.003147554 -0.000605700 -0.007037225 0.038287987 0.060473872 -0.013891287 -0.010478032 -0.002525664 -0.020974740 0.006691946 0.006673921 -0.002377631 -0.015958199 -0.007802334 0.011076394 0.009121670 0.002959520 -0.006370753 -0.008667076 -0.013129500 -0.002091075 0.000229342 0.000014614 0.004272962 -0.004315764 -0.005273411 0.006659313 0.004857149 0.007789242 0.011074107 -0.002342531 -0.001387741 -0.003978305 0.001203739 0.000961023 -0.004382226 0.001484728 0.001540530 -0.003346886 0.002315936 0.001608520 0.001239074 -0.003028029 -0.001643776 -0.005509893 -0.002163585 -0.005066585 -0.003635224 -0.001220542 -0.000068010 -0.001468200 -0.000869132 -0.000182683 0.001537863 0.002466113 0.003540443 -0.003544861 0.003553769 0.004575305 0.001049001 -0.002078672 -0.002812287 0.002538804 0.001734299 0.002821175 0.005660816 -0.000846093 -0.000226072 0.061283110 0.012497437 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -800.608323442875 -800.608650980908 -0.000327538033 -800.608640740738 0.000010240170 -800.608654486885 -0.000013746147 -800.608638964238 0.000015522647 -800.608637470772 0.000001493466 -800.608639503543 -0.000002032771 -800.608639499286 0.000000004258 -800.608639552844 -0.000000053559 -800.608639554499 -0.000000001655 -800.608639554811 -0.000000000311 -800.608639554849 -0.000000000038 -800.608639554848 0.000000000001 -800.608639555 13 7.966002061269e+02 -4.344244916198e+03 1.506339876149e+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= 939524096 MDV= 674739014 LenX= 674739014 LenY= 674692777 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 -18.740129 -14.032333 -14.021069 -10.008840 -9.967936 -9.951211 -9.951011 -9.943508 -9.941008 -9.931831 -9.927093 -9.925312 -9.921860 -9.914414 -9.906313 -9.905745 -9.902148 -9.900389 -9.895393 -0.952064 -0.887669 -0.857986 -0.795874 -0.767660 -0.735663 -0.713500 -0.689487 -0.673475 -0.669928 -0.614730 -0.585084 -0.579278 -0.560578 -0.548342 -0.512451 -0.490604 -0.487459 -0.475415 -0.457686 -0.441088 -0.432595 -0.417380 -0.400634 -0.398791 -0.393046 -0.387781 -0.382933 -0.374342 -0.368098 -0.367453 -0.349567 -0.334250 -0.331011 -0.321334 -0.317516 -0.314691 -0.299567 -0.279501 -0.266132 -0.252899 -0.240020 -0.223276 -0.221698 -0.202671 -0.191271 -0.111335 -0.069985 -0.052409 -0.034093 -0.023021 0.006996 0.040623 0.089696 0.092921 0.099442 0.106251 0.107990 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1.369231 1.397366 1.442604 1.462130 1.486845 1.519434 1.754944 22.256267 22.319675 22.461202 22.516288 22.547176 22.557365 22.559005 22.567852 22.636276 22.644198 22.656408 22.680519 22.695880 22.720553 22.764564 22.775224 31.508683 31.541272 41.568854 29.117314 22.043416 22.045488 15.956330 15.953375 15.955135 15.957064 15.953891 15.953155 15.953499 15.955507 15.954471 15.955329 15.953647 15.954791 15.956154 15.955832 15.956255 15.954546 2.414666 1.921363 2.060800 1.559455 1.554700 1.642223 1.696434 1.642181 1.621837 1.706020 1.691010 1.591427 1.597018 1.418037 1.502206 1.587277 1.340952 1.488329 1.273897 1.422442 1.282543 1.395125 1.396879 1.134063 1.428578 1.436981 1.405972 1.347987 1.366130 1.304211 1.151239 2.070527 1.532496 1.082261 1.208721 1.440450 1.441440 1.374674 1.173998 1.536625 1.276406 1.922531 1.140940 1.274628 2.401022 1.556201 1.622500 1.538621 1.620939 1.374541 1.515975 1.741025 1.956839 1.334417 1.235733 1.350561 1.288684 1.742418 1.330814 1.421613 1.788218 1.253614 1.259441 1.267660 1.259422 1.547137 2.159582 1.372241 1.416729 1.260635 1.654375 1.417032 1.144255 1.287906 1.124149 1.619824 1.254370 1.542808 1.265087 1.270482 1.234323 1.566854 1.302017 1.676463 1.326212 1.837104 1.894140 1.372755 1.690491 1.772890 1.650275 1.568436 1.401161 1.990156 1.605671 2.092268 1.408806 1.622204 1.932812 1.429580 1.923056 1.804869 1.914214 2.051573 1.536323 1.505371 1.784338 2.298222 1.530227 2.331047 2.227358 1.576382 2.356706 2.040832 2.130186 1.508011 2.557567 2.056072 1.535042 1.599006 2.162914 2.907875 2.631894 2.277536 2.176782 1.883675 2.855062 2.435609 2.433029 3.432189 1.970918 1.922779 2.474471 2.429991 2.221804 2.937657 2.614639 2.314424 2.416673 2.404620 2.608990 2.398870 2.614472 2.734705 2.765010 2.638774 2.973856 2.846212 2.870154 2.914539 2.918430 2.939004 2.935286 2.792573 2.988432 2.810197 2.916550 2.695031 2.927881 2.690699 2.733714 2.687781 2.833852 2.919753 2.582738 2.789696 2.852459 2.712526 2.855638 3.041536 2.922608 3.477052 3.398844 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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 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 1.13250 0.85921 0.96895 0.87129 1.32044 1.03134 1.03053 0.45136 0.28361 0.33719 1.15912 0.83108 0.82359 0.75654 0.97292 1.06076 1.09450 0.10390 0.27742 0.36601 1.15967 0.83041 0.87553 0.76507 1.11694 0.93714 0.89228 0.24260 0.09692 0.18957 1.17434 0.81376 0.75128 0.48730 0.90286 0.87537 0.82833 -0.16213 0.01212 0.10754 1.17437 0.81386 0.75820 0.42150 0.92257 0.86419 0.81363 -0.25751 -0.01808 0.08529 1.17439 0.81375 0.75848 0.49581 0.92494 0.83264 0.80192 0.03057 0.10610 0.15956 1.17439 0.81394 0.75639 0.58665 0.97104 0.84743 0.79011 0.09734 0.13443 0.17458 1.17437 0.81403 0.75209 0.55573 0.92184 0.87247 0.82132 0.12567 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0.51658 0.23535 0.50630 0.18740 0.51536 0.25684 0.51592 0.25897 0.51610 0.25928 0.51582 0.25685 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 -0.286407 -0.445836 -0.106126 0.209241 0.421968 -0.098153 -0.346293 -0.408409 -0.315917 0.145464 -0.245840 0.468818 -0.225910 -0.386147 -0.346236 -0.444331 -0.214665 -0.196202 -0.255379 0.315544 0.237751 0.237765 0.235372 0.356652 0.234048 0.248064 0.306293 0.227800 0.225109 0.224627 0.227335 0.00000 -1.27593213e+00 6.22779894e-01 4.80310031e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2431 1.5829 1.2208 3.8097 -83.5806 -105.0115 -110.2307 2.7822 0.4808 9.0441 16.0270 -5.4039 -10.6231 2.7822 0.4808 9.0441 -53.5252 57.2654 -32.9774 -16.4168 12.9020 -9.2553 -12.3159 22.9977 -10.9426 -5.7649 -6530.5083 -977.0162 -593.8512 -208.9799 -113.7638 -252.4212 -238.4952 -124.5793 -286.6519 -1339.1497 -1395.6836 -218.5005 88.3100 -6.3721 -83.7762 0 -800.6086396 4.192E-9 1.377E-4 11.9156725,-4.0176614,-7.898011,2.068508,0.3574366,6.7240911 C01 [X(C16H12N2O1)] -1.2759321 0.6227799 0.48031 @ -0.000324465 0.000350423 0.000276948 -0.000287912 0.000239264 0.000391454 0.000137608 0.000006115 -0.000061689 -0.000097417 0.000094563 -0.000008326 0.000147553 -0.000007455 0.000017637 -0.000137308 0.000085390 0.000135526 -0.000133869 0.000010338 0.000023699 -0.000021365 -0.000164819 -0.000145147 -0.000107097 -0.000055511 -0.000053414 -0.000120203 -0.000537347 -0.000317271 0.000252316 0.000008508 0.000051474 0.000264129 0.000246689 -0.000169268 -0.000032917 0.000202125 0.000131388 0.000116959 -0.000130209 -0.000099478 0.000188565 -0.000107887 0.000116975 0.000008668 -0.000088189 -0.000093110 -0.000028107 0.000025011 0.000120924 -0.000086619 -0.000058333 -0.000026063 -0.000068099 -0.000027203 -0.000024756 0.000069415 -0.000001636 -0.000041149 0.000016147 -0.000003348 0.000045532 0.000000105 -0.000028926 0.000006206 -0.000041134 0.000036939 -0.000009244 0.000181875 -0.000208812 -0.000094349 0.000024066 -0.000006506 -0.000020843 0.000016247 0.000010082 -0.000030677 0.000089279 0.000093248 -0.000106835 0.000011757 0.000025728 -0.000006703 0.000000555 0.000000945 -0.000005827 -0.000019134 -0.000021827 0.000020669 -0.000019598 0.000012641 -0.000024283 236.18399999999986 AuxInfo=1/0/N:19,17,18,13,11,8,15,16,7,9,14,5,12,4,6,10,3,2,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.1/rA:31O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s3s4;s4;s5;s5;s1s2s6;s7;s2;s8s11;s3s9;s12;s12;s15;s16;s17s18;s7;s8;s9;s11;s2;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000272335 EM64L-G09RevD.01 14-Mar-2018 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:19,17,18,13,11,8,15,16,7,9,14,5,12,4,6,10,3,2,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.1/rA:31O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s3s4;s4;s5;s5;s1s2s6;s7;s2;s8s11;s3s9;s12;s12;s15;s16;s17s18;s7;s8;s9;s11;s2;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10864.inp" -scrdir="/scratch/" chk=000272335-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 000272335 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| 0.000565 0.000141 0.026206 0.007333 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.663528e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1240.6961822824 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:19,17,18,13,11,8,15,16,7,9,14,5,12,4,6,10,3,2,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.1/rA:31O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s3s4;s4;s5;s5;s1s2s6;s7;s2;s8s11;s3s9;s12;s12;s15;s16;s17s18;s7;s8;s9;s11;s2;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.356959 0.000000 3.614483 2.585817 0.000000 3.034573 3.770878 2.458045 0.000000 4.476822 4.867620 2.838414 1.455051 0.000000 2.472957 2.404575 1.357528 1.446402 2.473329 0.000000 2.894869 4.456684 3.788872 1.436948 2.487005 2.550796 0.000000 5.441802 6.193620 4.271568 2.496332 1.433178 3.791217 2.851503 0.000000 5.195051 4.919478 2.427034 2.483220 1.430793 2.798911 3.787656 2.500683 0.000000 1.274153 1.382856 2.422907 2.618902 3.911556 1.527319 3.101285 5.112160 4.321240 0.000000 4.224851 5.846565 4.915132 2.457576 2.838597 3.809554 1.397267 2.449463 4.269146 4.497615 0.000000 3.007992 1.414159 3.960703 5.098805 6.262641 3.790306 5.598120 7.560838 6.327440 2.527072 6.994019 0.000000 5.343149 6.597782 5.115867 2.858284 2.454177 4.302481 2.461864 1.395177 3.770124 5.345078 1.431141 7.870708 0.000000 4.817533 3.952948 1.373546 2.818225 2.441341 2.363881 4.254902 3.763352 1.395235 3.713488 5.087461 5.308920 4.895383 0.000000 2.935002 2.494290 5.053494 5.657139 6.979740 4.557579 5.810593 8.151956 7.287152 3.068194 7.158457 1.422739 8.228818 6.426842 0.000000 4.407106 2.423541 4.571867 6.180282 7.185471 4.775250 6.857337 8.557036 6.998576 3.756591 8.252665 1.423597 9.018754 5.800676 2.459948 0.000000 4.297475 3.763372 6.349171 7.068309 8.384273 5.948223 7.189320 9.563181 8.644325 4.474083 8.518031 2.445996 9.622086 7.714879 1.411235 2.817122 0.000000 5.406825 3.722972 5.978503 7.492126 8.556127 6.117897 8.054247 9.908817 8.405501 4.971719 9.450449 2.456629 10.301394 7.207381 2.837236 1.408634 2.441160 0.000000 5.371757 4.254031 6.752480 7.885486 9.095991 6.622728 8.207549 10.369288 9.150240 5.270666 9.577155 2.841296 10.581024 8.065968 2.461747 2.449451 1.414181 1.415465 0.000000 2.121859 4.118331 4.130178 2.176409 3.469103 2.778928 1.091943 3.943369 4.655607 2.741623 2.178261 5.060983 3.460997 4.879206 5.043057 6.411844 6.373824 7.497714 7.490713 0.000000 6.486644 7.052595 4.900426 3.484550 2.185104 4.656917 3.947658 1.096173 2.726288 6.063828 3.449755 8.447059 2.170266 4.113431 9.126379 9.355828 10.535713 10.733979 11.278209 5.039494 0.000000 6.283240 5.962168 3.411999 3.481999 2.195230 3.893536 4.677395 2.746007 1.095148 5.414127 4.923249 7.360201 4.134335 2.165972 8.360949 7.949899 9.706550 9.358322 10.164233 5.621099 2.513764 0.000000 4.629025 6.532638 5.894936 3.449337 3.933960 4.704367 2.159325 3.434650 5.364561 5.152522 1.095428 7.559298 2.188315 6.157465 7.531425 8.886572 8.830222 10.003591 9.987706 2.510435 4.347229 6.001295 0.000000 3.200785 1.036133 1.974469 3.808958 4.642562 2.362672 4.780009 6.047193 4.401378 2.008633 6.118106 2.123047 6.662331 3.250519 3.416247 2.599453 4.568647 4.004629 4.816568 4.664585 6.789745 5.371993 6.927635 0.000000 6.340460 7.685471 6.186192 3.953753 3.449692 5.398069 3.445992 2.164152 4.661225 6.417006 2.191207 8.944071 1.095597 5.876515 9.252777 10.107854 10.635123 11.381719 11.629570 4.358879 2.505666 4.843905 2.511918 7.757601 0.000000 5.704507 4.469892 2.096657 3.911059 3.448065 3.325791 5.347979 4.673014 2.178687 4.518006 6.165396 5.714744 5.889552 1.094227 6.960599 5.950680 8.159737 7.325749 8.332626 5.945951 4.847178 2.523422 7.241465 3.591813 6.825141 0.000000 2.216119 2.737560 5.073969 5.182545 6.586985 4.303446 5.094773 7.636815 7.100791 2.780080 6.382747 2.175191 7.552180 6.426600 1.091538 3.444758 2.188784 3.928694 3.456389 4.217180 8.663010 8.194090 6.648627 3.765094 8.532015 7.107561 0.000000 4.905978 2.632055 4.197160 6.154462 6.972874 4.709041 7.033299 8.388947 6.573897 4.010989 8.403960 2.185082 9.011489 5.276497 3.452765 1.097282 3.914401 2.176545 3.443721 6.750163 9.090647 7.441818 9.143900 2.354235 10.107063 5.248138 4.348155 0.000000 4.727606 4.653552 7.219171 7.666406 9.043582 6.672546 7.598050 10.137251 9.432634 5.154731 8.860367 3.435102 10.058385 8.592499 2.165679 3.913071 1.095955 3.435794 2.177823 6.683678 11.150941 10.512535 9.044222 5.534631 11.025544 9.108201 2.511561 5.010348 0.000000 6.440550 4.592058 6.627675 8.348336 9.321509 6.936420 9.007707 10.707714 9.035786 5.907685 10.404696 3.446311 11.188250 7.764060 3.932952 2.169517 3.437593 1.095731 2.182338 8.507214 11.478259 9.929960 11.003002 4.689161 12.277155 7.739420 5.024382 2.498701 4.346294 0.000000 6.386781 5.349201 7.838513 8.968486 10.189234 7.716185 9.249208 11.455907 10.241350 6.350855 10.607344 3.936572 11.641854 9.143028 3.452662 3.442353 2.183912 2.183536 1.095279 8.494776 12.370634 11.250479 10.975756 5.892536 12.682210 9.377362 4.362071 4.349004 2.514409 2.518666 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:19,17,18,13,11,8,15,16,7,9,14,5,12,4,6,10,3,2,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.1/rA:31O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s3s4;s4;s5;s5;s1s2s6;s7;s2;s8s11;s3s9;s12;s12;s15;s16;s17s18;s7;s8;s9;s11;s2;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0694519 0.1796992 0.1538488 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= 8284 LenP2D= 27189. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 5.68D-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= 205 205 205 205 205 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -800.327991755807 -800.403248073940 -0.075256318134 -800.454937054182 -0.051688980241 -800.118400850645 0.336536203537 -800.583601213938 -0.465200363293 -800.602717464749 -0.019116250811 -800.607947938357 -0.005230473608 -800.608533555564 -0.000585617207 -800.608553759466 -0.000020203902 -800.608558384095 -0.000004624630 -800.608683955991 -0.000125571895 -800.608683918301 0.000000037690 -800.608684186768 -0.000000268468 -800.608684247903 -0.000000061134 -800.608684264457 -0.000000016554 -800.608684265986 -0.000000001528 -800.608684266082 -0.000000000096 -800.608684266079 0.000000000003 -800.608684266079 0.000000000000 -800.608684266 19 7.965998984912e+02 -4.344244020061e+03 1.506339255021e+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=269604962. 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= 1.04D+03 2.03D+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= 1.96D+02 3.65D+00. 93 vectors produced by pass 2 Test12= 1.01D-14 1.04D-09 XBig12= 1.10D+00 9.29D-02. 93 vectors produced by pass 3 Test12= 1.01D-14 1.04D-09 XBig12= 5.83D-04 2.16D-03. 77 vectors produced by pass 4 Test12= 1.01D-14 1.04D-09 XBig12= 7.57D-08 3.27D-05. 15 vectors produced by pass 5 Test12= 1.01D-14 1.04D-09 XBig12= 1.15D-11 2.99D-07. 2 vectors produced by pass 6 Test12= 1.01D-14 1.04D-09 XBig12= 2.62D-15 4.29D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 466 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 210.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 348.590 -11.613 212.431 -0.031 0.079 71.371 627.126 -43.917 513.501 -0.092 0.258 106.645 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2037.400S 2018-03-14T18:27:26.000+01:00 -18.74014 -14.03234 -14.02107 -10.00885 -9.96795 -9.95122 -9.95102 -9.94352 -9.94103 -9.93184 -9.92710 -9.92532 -9.92186 -9.91442 -9.90632 -9.90575 -9.90215 -9.90039 -9.89540 -0.95207 -0.88767 -0.85799 -0.79588 -0.76766 -0.73567 -0.71350 -0.68949 -0.67348 -0.66993 -0.61474 -0.58509 -0.57928 -0.56058 -0.54835 -0.51245 -0.49061 -0.48746 -0.47541 -0.45769 -0.44109 -0.43260 -0.41738 -0.40064 -0.39880 -0.39305 -0.38778 -0.38294 -0.37435 -0.36810 -0.36746 -0.34957 -0.33425 -0.33102 -0.32134 -0.31752 -0.31469 -0.29957 -0.27950 -0.26614 -0.25290 -0.24002 -0.22328 -0.22170 -0.20268 -0.19128 -0.11134 -0.06999 -0.05241 -0.03410 -0.02303 0.00699 0.04062 0.08969 0.09289 0.09943 0.10624 0.10799 0.11454 0.12085 0.12096 0.13361 0.13731 0.14144 0.15032 0.16004 0.16594 0.17703 0.17781 0.19101 0.19749 0.21099 0.21836 0.22818 0.23307 0.23867 0.24389 0.24604 0.25415 0.26787 0.26979 0.28124 0.28211 0.28751 0.28859 0.29701 0.30336 0.31458 0.31885 0.32440 0.33519 0.33521 0.33929 0.34692 0.35394 0.35707 0.35820 0.35934 0.36983 0.37349 0.37674 0.38442 0.38545 0.39559 0.39646 0.40317 0.40694 0.41070 0.41886 0.41916 0.42916 0.43352 0.43900 0.44839 0.46352 0.47220 0.48503 0.49195 0.49678 0.50531 0.50726 0.53781 0.55077 0.56797 0.59219 0.59719 0.60069 0.60440 0.62200 0.62617 0.63496 0.66203 0.66627 0.68364 0.68973 0.71148 0.71413 0.72433 0.75881 0.76616 0.79302 0.79678 0.84381 0.87748 0.89906 0.90593 0.91133 0.91909 0.93210 0.94970 0.96698 0.97073 0.98546 1.00375 1.02080 1.03372 1.04222 1.08139 1.10054 1.11713 1.13174 1.16492 1.17916 1.19000 1.19963 1.23083 1.24539 1.28476 1.30500 1.36923 1.39734 1.44258 1.46212 1.48686 1.51944 1.75494 22.25626 22.31967 22.46119 22.51628 22.54717 22.55736 22.55900 22.56785 22.63627 22.64419 22.65640 22.68051 22.69587 22.72054 22.76455 22.77522 31.50868 31.54127 41.56885 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 -0.286347 -0.445835 -0.106032 0.209086 0.421866 -0.098302 -0.346042 -0.408391 -0.315860 0.145416 -0.245790 0.468771 -0.225877 -0.386148 -0.346163 -0.444381 -0.214675 -0.196155 -0.255396 0.315496 0.237744 0.237771 0.235363 0.356630 0.234041 0.248053 0.306275 0.227814 0.225112 0.224607 0.227351 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 -0.286347 -0.089206 -0.106032 0.209086 0.421866 -0.098302 -0.030547 -0.170647 -0.078089 0.145416 -0.010427 0.468771 0.008164 -0.138095 -0.039889 -0.216568 0.010437 0.028452 -0.028045 0.00000 1.19772239e+00 9.01056258e-01 3.04671885e-03 3.48590443e+02 -1.16133138e+01 2.12431282e+02 -3.06155571e-02 7.92752539e-02 7.13705176e+01 -4.3279 -0.0003 0.0007 0.0009 3.5499 8.8497 32.6055 46.4454 75.9966 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 32.3971 46.4189 75.9894 93.4258 105.3108 183.5653 204.3757 215.8075 221.1042 274.6222 350.6358 368.1851 401.0048 409.9224 461.3168 474.5587 501.7237 504.8641 530.0561 542.7743 586.2840 614.3209 641.5144 662.1427 696.9478 731.3939 765.1707 767.7672 769.1758 791.3306 813.8360 840.3891 846.3708 853.6801 878.9500 890.0048 900.3320 923.5439 968.3435 975.2811 983.7319 988.2790 998.2262 1000.8702 1020.8800 1023.9575 1026.9596 1076.8238 1087.6720 1130.5855 1157.9127 1171.7513 1178.7702 1186.9599 1230.0999 1238.5474 1258.8733 1279.7465 1323.1514 1342.0505 1360.7848 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