Gaussian 09 GINC-KIMIK2064 CBGUSER 000015700 EM64L-G09RevD.01 21-Apr-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 210.1665999999999 0 1 AuxInfo=1/0/N:14,15,16,17,10,11,12,13,3,4,5,6,7,8,9,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:30ON2CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s5;s6;s2s7s8;s5;s6;s7;s8;s10;s11;s12s14;s13s15;s3;s3;s4;s4;s10;s11;s12;s13;s14;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14649.inp" -scrdir="/scratch/" chk=000015700.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 000015700 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 16 14 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 1 15.9949146 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 1.0078250 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 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 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 (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 1 1 2 3 3 3 3 4 4 4 5 5 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 14 15 15 16 17 2 30 9 4 5 18 19 6 20 21 7 10 8 11 9 12 9 13 14 22 15 23 16 24 17 25 16 26 17 27 28 29 1.394 0.972 1.2972 1.5242 1.5129 1.0985 1.0987 1.5004 1.0971 1.0973 1.4065 1.4124 1.3968 1.4014 1.4883 1.409 1.4764 1.3994 1.3943 1.0888 1.3961 1.0872 1.3935 1.0881 1.3934 1.0873 1.3869 1.0858 1.3935 1.0861 1.0858 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 4 4 4 5 5 18 3 3 3 6 6 20 3 3 7 4 4 8 5 5 9 6 6 9 2 2 7 5 5 14 6 6 15 7 7 16 8 8 17 10 10 16 11 11 17 12 12 14 13 13 15 1 2 3 3 3 3 3 3 4 4 4 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 30 9 5 18 19 18 19 19 6 20 21 20 21 21 7 10 10 8 11 11 9 12 12 9 13 13 7 8 8 14 22 22 15 23 23 16 24 24 17 25 25 16 26 26 17 27 27 14 28 28 15 29 29 101.6435 108.0892 117.6991 109.746 106.5302 107.8931 107.6142 106.8469 110.6243 111.5396 108.7998 110.1622 109.6171 105.9715 126.619 115.4068 117.9729 120.4924 120.7713 118.7345 124.8081 119.7236 115.4656 120.4497 120.9167 118.5959 119.4636 119.945 120.56 121.8348 119.8768 118.2872 120.5679 120.4327 118.9994 121.0652 121.0403 117.8835 119.7064 121.5492 118.7068 119.6635 120.0976 120.2389 120.1023 119.9261 119.9716 119.7242 120.0825 120.1914 119.9674 120.0298 120.0018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 30 1 1 5 5 5 18 18 18 19 19 19 4 4 18 18 19 19 3 3 20 20 21 21 3 3 10 10 3 3 7 7 4 4 11 11 4 4 8 8 5 5 12 12 5 5 9 9 6 6 13 13 6 6 9 9 5 5 22 22 6 6 23 23 7 7 24 24 8 8 25 25 10 10 26 26 11 11 27 27 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 2 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 9 7 8 6 20 21 6 20 21 6 20 21 7 10 7 10 7 10 8 11 8 11 8 11 9 12 9 12 14 22 14 22 9 13 9 13 15 23 15 23 2 8 2 8 16 24 16 24 2 7 2 7 17 25 17 25 16 26 16 26 17 27 17 27 14 28 14 28 15 29 15 29 12 28 12 28 13 29 13 29 -179.8707 179.9987 2.0263 70.0842 -52.9053 -169.4476 -53.7738 -176.7633 66.6945 -169.0975 67.9131 -48.6292 -17.3571 163.0644 107.4259 -72.1526 -137.6112 42.8103 -69.3012 110.2063 54.4843 -126.0082 170.7193 -9.7731 -1.6906 178.9372 177.8783 -1.4939 -179.159 0.4386 1.2241 -179.1783 -1.9711 -179.7049 178.5115 0.7776 -179.8431 0.0698 -0.327 179.5859 143.1151 -38.9252 -37.4888 140.4709 0.8642 179.6332 -178.5649 0.2041 -121.9747 60.0753 55.8111 -122.1389 -0.805 -178.548 -178.58 3.677 -0.2726 179.681 -179.8764 0.0772 -0.0939 179.8752 179.992 -0.039 0.113 179.6171 -178.6937 0.8104 0.3699 -179.2675 178.177 -1.4604 -0.4092 -179.9127 179.6373 0.1338 0.0733 179.7108 -179.8958 -0.2582 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 175 180 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 30 30 30 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= 8256 NPrTT= 42591 LenC2= 7698 LenP2D= 26137. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 4.71D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00687 0.01153 0.01299 0.01365 0.01562 0.01615 0.01730 0.01848 0.01945 0.02044 0.02052 0.02070 0.02073 0.02107 0.02134 0.02157 0.02168 0.02187 0.02195 0.02202 0.02227 0.02643 0.03513 0.04680 0.05200 0.05475 0.06365 0.09134 0.09191 0.10143 0.12124 0.15201 0.15905 0.15999 0.15999 0.16000 0.16001 0.16001 0.16003 0.16106 0.16316 0.20574 0.21980 0.22000 0.22253 0.22614 0.22737 0.23592 0.24249 0.24632 0.24752 0.28518 0.29974 0.30382 0.31171 0.33231 0.33744 0.33886 0.33971 0.34007 0.34626 0.34970 0.35034 0.35137 0.35182 0.35269 0.35288 0.35305 0.35802 0.39775 0.40823 0.41592 0.41862 0.43162 0.43982 0.45323 0.45696 0.45990 0.46082 0.46647 0.47168 0.49600 0.52912 0.73423 RFO step: Lambda=-1.53480405D-06. 1 2 3 0.00094514 0.00000116 0.00000000 0.00000089 0.00000041 0.00000041 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 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 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 2.76959 1.87525 2.50912 2.92477 2.89307 2.09809 2.09327 2.86636 2.09329 2.08914 2.70284 2.68629 2.68652 2.67441 2.83788 2.69825 2.82864 2.67913 2.66006 2.07410 2.66970 2.07274 2.65578 2.06710 2.66573 2.06720 2.67259 2.07045 2.67175 2.07079 2.06998 2.07015 1.77067 1.95976 2.05133 1.88837 1.89297 1.89677 1.87604 1.84826 1.94706 1.90802 1.89327 1.93079 1.91428 1.86837 2.19956 2.02052 2.06295 2.08377 2.12001 2.07889 2.17524 2.07402 2.03370 2.09185 2.09201 2.09933 1.98207 2.17636 2.12242 2.13738 2.06308 2.08266 2.11122 2.07830 2.09367 2.12783 2.05659 2.09873 2.10303 2.08239 2.09775 2.08075 2.09785 2.10459 2.08930 2.09630 2.09758 2.08334 2.09563 2.10415 2.09181 2.09271 2.09864 3.06559 3.07857 0.00959 1.23131 -0.90980 -2.94148 -0.92364 -3.06475 1.18676 -2.92094 1.22113 -0.81054 -0.27450 2.84769 1.87619 -1.28480 -2.41411 0.70808 -1.22205 1.88474 0.90597 -2.27043 2.96305 -0.21335 -0.05509 3.10955 3.10633 -0.01222 -3.11792 0.01246 0.00586 3.13624 -0.03015 3.11256 -3.13776 0.00494 -3.10108 0.04207 0.00580 -3.13423 2.53228 -0.67940 -0.63188 2.43962 0.00710 3.13906 -3.11330 0.01866 -2.16388 1.05587 0.97659 -2.08684 -0.01596 3.12066 3.12675 -0.01981 0.00610 -3.13844 -3.12416 0.01449 -0.00563 3.14009 3.13438 -0.00308 0.00492 3.13509 -3.12681 0.00336 0.01616 -3.13423 -3.12042 0.01237 -0.01142 -3.14153 3.13313 0.00302 -0.00536 -3.13813 3.13209 -0.00067 0.00045 -0.00004 -0.00022 0.00010 -0.00003 -0.00011 0.00004 0.00012 -0.00007 -0.00002 -0.00003 0.00008 -0.00003 0.00011 0.00003 0.00001 0.00022 0.00005 0.00007 -0.00001 0.00009 -0.00002 0.00019 -0.00003 0.00009 0.00003 -0.00002 0.00001 0.00006 0.00001 0.00001 0.00001 0.00000 -0.00003 0.00001 0.00001 0.00002 -0.00002 -0.00003 0.00001 -0.00015 0.00007 0.00006 0.00005 0.00004 -0.00006 0.00004 -0.00003 -0.00001 0.00003 0.00000 -0.00003 0.00006 0.00007 -0.00013 0.00005 0.00007 -0.00013 0.00023 -0.00002 -0.00021 -0.00002 0.00007 -0.00005 -0.00002 0.00007 -0.00005 -0.00005 0.00016 -0.00011 -0.00002 0.00010 -0.00008 0.00003 -0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00003 -0.00002 -0.00002 0.00003 0.00000 -0.00003 -0.00005 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00004 -0.00002 -0.00002 -0.00001 -0.00004 -0.00003 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00004 -0.00004 0.00002 -0.00003 -0.00002 -0.00002 0.00000 0.00003 -0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00006 -0.00004 0.00000 -0.00002 0.00000 0.00004 0.00006 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00049 -0.00007 0.00006 -0.00003 -0.00007 -0.00003 -0.00006 -0.00010 -0.00006 -0.00006 -0.00004 0.00002 -0.00005 0.00002 -0.00013 0.00000 0.00002 -0.00004 -0.00002 -0.00004 -0.00004 -0.00003 -0.00003 -0.00001 -0.00002 -0.00003 -0.00007 -0.00004 -0.00006 -0.00003 -0.00003 -0.00003 -0.00062 0.00024 -0.00015 0.00015 -0.00009 0.00008 0.00000 0.00002 -0.00039 0.00008 0.00015 0.00014 0.00010 -0.00007 -0.00002 0.00008 -0.00005 -0.00008 0.00004 0.00003 0.00001 0.00008 -0.00010 -0.00004 -0.00001 0.00005 -0.00002 0.00027 -0.00021 -0.00002 0.00006 -0.00003 -0.00004 0.00010 -0.00006 -0.00007 0.00015 -0.00008 -0.00002 0.00005 -0.00003 0.00004 0.00001 -0.00005 0.00000 0.00001 -0.00001 0.00002 0.00002 -0.00004 0.00003 0.00001 -0.00004 0.00033 0.00041 -0.00009 0.00056 0.00059 0.00054 0.00044 0.00047 0.00042 0.00038 0.00041 0.00036 -0.00036 0.00012 -0.00021 0.00028 -0.00014 0.00034 -0.00046 -0.00057 -0.00053 -0.00064 -0.00047 -0.00058 0.00011 0.00021 -0.00039 -0.00028 -0.00013 -0.00012 0.00032 0.00032 0.00007 0.00004 0.00017 0.00015 0.00013 0.00019 0.00002 0.00008 -0.00059 -0.00009 -0.00069 -0.00018 0.00014 0.00000 0.00024 0.00010 0.00074 0.00018 0.00076 0.00021 -0.00016 0.00010 -0.00018 0.00008 -0.00020 -0.00008 -0.00020 -0.00008 -0.00018 -0.00010 -0.00024 -0.00016 -0.00002 -0.00002 0.00012 0.00013 0.00000 0.00035 -0.00027 0.00008 0.00005 0.00004 -0.00007 -0.00008 0.00017 -0.00018 0.00009 -0.00026 0.00137 -0.00003 -0.00032 0.00038 -0.00004 -0.00033 0.00014 0.00037 -0.00021 -0.00005 -0.00001 0.00017 -0.00013 0.00021 0.00016 0.00002 0.00052 0.00009 0.00016 -0.00003 0.00023 -0.00004 0.00041 -0.00010 0.00019 0.00009 -0.00001 0.00005 0.00015 0.00003 0.00005 0.00005 0.00017 -0.00024 -0.00031 0.00007 0.00040 -0.00018 -0.00016 0.00025 -0.00084 0.00011 0.00066 0.00024 0.00033 -0.00049 0.00009 -0.00004 -0.00006 -0.00013 0.00025 -0.00012 0.00011 0.00028 -0.00039 -0.00009 0.00035 -0.00026 0.00106 -0.00002 -0.00118 -0.00011 0.00040 -0.00029 -0.00012 0.00041 -0.00028 -0.00024 0.00095 -0.00071 -0.00019 0.00063 -0.00044 0.00015 -0.00007 -0.00008 0.00017 -0.00003 -0.00013 -0.00001 0.00015 -0.00013 -0.00008 0.00014 -0.00005 -0.00351 -0.00157 0.00052 0.00059 0.00076 0.00092 0.00101 0.00118 0.00134 0.00048 0.00065 0.00080 0.00004 -0.00075 -0.00026 -0.00105 -0.00014 -0.00093 -0.00058 -0.00059 -0.00085 -0.00086 -0.00109 -0.00110 -0.00009 -0.00011 0.00072 0.00070 0.00023 0.00044 -0.00049 -0.00028 -0.00076 0.00145 -0.00075 0.00146 -0.00113 -0.00035 -0.00114 -0.00036 0.00128 -0.00069 0.00131 -0.00066 -0.00046 -0.00046 -0.00049 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-0.00009 -0.00318 -0.00116 0.00043 0.00115 0.00135 0.00146 0.00145 0.00165 0.00176 0.00085 0.00106 0.00117 -0.00033 -0.00063 -0.00047 -0.00077 -0.00028 -0.00058 -0.00104 -0.00116 -0.00138 -0.00150 -0.00156 -0.00168 0.00003 0.00011 0.00033 0.00041 0.00010 0.00032 -0.00017 0.00005 -0.00069 0.00150 -0.00058 0.00161 -0.00100 -0.00016 -0.00112 -0.00028 0.00069 -0.00077 0.00062 -0.00084 -0.00032 -0.00046 -0.00025 -0.00039 0.00005 0.00166 -0.00214 -0.00053 -0.00104 -0.00007 0.00115 0.00213 -0.00019 -0.00019 -0.00041 -0.00042 0.00005 0.00031 -0.00080 -0.00054 -0.00004 0.00053 0.00009 0.00067 -0.00004 0.00019 -0.00103 -0.00080 0.00029 -0.00029 0.00030 -0.00028 0.00054 0.00031 0.00028 0.00005 2.77145 1.87516 2.50886 2.92512 2.89295 2.09773 2.09335 2.86663 2.09302 2.08904 2.70279 2.68649 2.68634 2.67464 2.83792 2.69827 2.82918 2.67918 2.66020 2.07404 2.66989 2.07267 2.65615 2.06699 2.66590 2.06725 2.67250 2.07046 2.67184 2.07079 2.06999 2.07017 1.77022 1.95976 2.05087 1.88859 1.89328 1.89667 1.87588 1.84853 1.94583 1.90821 1.89408 1.93117 1.91472 1.86781 2.19963 2.02056 2.06284 2.08357 2.12029 2.07880 2.17537 2.07439 2.03322 2.09172 2.09234 2.09911 1.98312 2.17660 2.12103 2.13725 2.06354 2.08235 2.11105 2.07881 2.09332 2.12752 2.05769 2.09793 2.10283 2.08306 2.09729 2.08094 2.09779 2.10445 2.08947 2.09628 2.09743 2.08335 2.09579 2.10399 2.09175 2.09285 2.09855 3.06240 3.07741 0.01002 1.23245 -0.90845 -2.94002 -0.92219 -3.06310 1.18852 -2.92009 1.22219 -0.80938 -0.27483 2.84706 1.87573 -1.28557 -2.41439 0.70750 -1.22309 1.88358 0.90459 -2.27193 2.96149 -0.21503 -0.05507 3.10965 3.10666 -0.01180 -3.11782 0.01278 0.00569 3.13629 -0.03084 3.11406 -3.13834 0.00655 -3.10208 0.04192 0.00468 -3.13451 2.53297 -0.68017 -0.63126 2.43878 0.00678 3.13860 -3.11355 0.01827 -2.16383 1.05753 0.97445 -2.08738 -0.01700 3.12060 3.12790 -0.01768 0.00592 -3.13863 -3.12457 0.01407 -0.00558 3.14040 3.13358 -0.00362 0.00488 3.13562 -3.12672 0.00403 0.01612 -3.13405 -3.12145 0.01157 -0.01113 3.14137 3.13343 0.00274 -0.00483 -3.13782 3.13237 -0.00062 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000453 0.000067 0.005407 0.000946 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.004702e-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 1 1 2 3 3 3 3 4 4 4 5 5 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 14 15 15 16 17 2 30 9 4 5 18 19 6 20 21 7 10 8 11 9 12 9 13 14 22 15 23 16 24 17 25 16 26 17 27 28 29 1.4656 0.9923 1.3278 1.5477 1.5309 1.1103 1.1077 1.5168 1.1077 1.1055 1.4303 1.4215 1.4216 1.4152 1.5017 1.4279 1.4969 1.4177 1.4076 1.0976 1.4127 1.0968 1.4054 1.0939 1.4106 1.0939 1.4143 1.0956 1.4138 1.0958 1.0954 1.0955 -DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 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 2 1 4 4 4 5 5 18 3 3 3 6 6 20 3 3 7 4 4 8 5 5 9 6 6 9 2 2 7 5 5 14 6 6 15 7 7 16 8 8 17 10 10 16 11 11 17 12 12 14 13 13 15 1 2 3 3 3 3 3 3 4 4 4 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 30 9 5 18 19 18 19 19 6 20 21 20 21 21 7 10 10 8 11 11 9 12 12 9 13 13 7 8 8 14 22 22 15 23 23 16 24 24 17 25 25 16 26 26 17 27 27 14 28 28 15 29 29 101.4521 112.2857 117.5328 108.1956 108.4592 108.6771 107.4893 105.8973 111.5582 109.3216 108.4763 110.6261 109.6804 107.0497 126.0253 115.7672 118.1986 119.3915 121.4676 119.1114 124.6323 118.8328 116.5226 119.8541 119.8632 120.2827 113.5645 124.696 121.6058 122.4631 118.2059 119.3279 120.9637 119.078 119.9582 121.9155 117.834 120.2482 120.4949 119.3119 120.1925 119.2179 120.198 120.5839 119.7079 120.109 120.1826 119.3668 120.0708 120.5592 119.8516 119.9033 120.2431 -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 = -0.0002|-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 = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0|-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 D76 D77 D78 D79 30 1 1 5 5 5 18 18 18 19 19 19 4 4 18 18 19 19 3 3 20 20 21 21 3 3 10 10 3 3 7 7 4 4 11 11 4 4 8 8 5 5 12 12 5 5 9 9 6 6 13 13 6 6 9 9 5 5 22 22 6 6 23 23 7 7 24 24 8 8 25 25 10 10 26 26 11 11 27 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 2 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 9 7 8 6 20 21 6 20 21 6 20 21 7 10 7 10 7 10 8 11 8 11 8 11 9 12 9 12 14 22 14 22 9 13 9 13 15 23 15 23 2 8 2 8 16 24 16 24 2 7 2 7 17 25 17 25 16 26 16 26 17 27 17 27 14 28 14 28 15 29 15 29 12 28 12 28 13 29 13 175.6451 176.389 0.5493 70.5487 -52.1278 -168.5344 -52.9207 -175.5971 67.9963 -167.3577 69.9659 -46.4408 -15.7276 163.1607 107.4979 -73.6139 -138.3182 40.5701 -70.0182 107.9876 51.9083 -130.086 169.7701 -12.2241 -3.1567 178.1639 177.9793 -0.7 -178.6439 0.7137 0.3359 179.6935 -1.7273 178.3364 -179.7805 0.2833 -177.6788 2.4107 0.3324 -179.5781 145.089 -38.9269 -36.2039 139.7801 0.4068 179.8548 -178.3788 1.0693 -123.9814 60.4967 55.9547 -119.5673 -0.9145 178.8009 179.1495 -1.1351 0.3497 -179.8191 -179.001 0.8302 -0.3228 179.9139 179.587 -0.1763 0.2817 179.6274 -179.1532 0.1924 0.926 -179.5782 -178.7868 0.7089 -0.6541 180.0035 179.5154 0.173 -0.3073 -179.8013 179.4558 -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 = 0.0001|-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 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 0 210.1665999999999 AuxInfo=1/0/N:14,15,16,17,10,11,12,13,3,4,5,6,7,8,9,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:30ON2CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s5;s6;s2s7s8;s5;s6;s7;s8;s10;s11;s12s14;s13s15;s3;s3;s4;s4;s10;s11;s12;s13;s14;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.393976 0.000000 5.048197 4.312590 0.000000 4.253411 3.885558 1.524179 0.000000 4.700719 3.643670 1.512905 2.599178 0.000000 3.519835 3.488044 2.487044 1.500404 3.174873 0.000000 3.595941 2.407691 2.608798 3.090837 1.406534 3.194068 0.000000 2.467893 2.403049 3.132222 2.515819 3.149304 1.396846 2.574683 0.000000 2.179212 1.297242 3.158722 2.906803 2.565746 2.494233 1.488254 1.476397 0.000000 5.963624 4.780694 2.473288 3.838827 1.412356 4.528939 2.415918 4.506705 3.822734 0.000000 4.400507 4.674454 3.501004 2.523191 4.407000 1.401368 4.519586 2.407728 3.768582 5.674492 0.000000 4.174102 2.842272 3.871482 4.487184 2.434924 4.548607 1.409003 3.717777 2.450192 2.767901 5.840625 0.000000 2.599757 3.004346 4.414276 3.807327 4.366317 2.432756 3.640635 1.399432 2.473047 5.634283 2.789764 4.509609 0.000000 6.326479 5.015423 3.785584 5.030177 2.452804 5.563076 2.808259 5.240945 4.291528 1.394295 6.766500 2.404571 6.225637 0.000000 4.480759 5.013020 4.676649 3.807247 5.340242 2.429607 5.198942 2.783020 4.258887 6.600375 1.396129 6.372747 2.413167 7.550774 0.000000 5.560947 4.211939 4.332515 5.291234 2.825664 5.570945 2.440002 4.921128 3.754841 2.404489 6.837208 1.393535 5.749018 1.386893 7.452906 0.000000 3.712466 4.327461 5.048523 4.308117 5.324067 2.807719 4.842662 2.415106 3.755404 6.583660 2.417147 5.808250 1.393429 7.315128 1.393514 6.979300 0.000000 5.635194 4.993834 1.098469 2.158948 2.125256 2.683211 3.210417 3.405763 3.737640 2.817188 3.349898 4.401458 4.479048 4.125498 4.427707 4.770061 4.901805 0.000000 5.876766 5.089221 1.098741 2.117384 2.121827 3.403070 3.365019 4.152633 4.051279 2.602529 4.323028 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2.833907 4.330742 6.669599 1.412746 6.466812 2.444235 7.639525 0.000000 5.586044 4.159971 4.386443 5.350890 2.861230 5.660763 2.477007 4.998767 3.808790 2.434166 6.929744 1.405376 5.835467 1.414274 7.551290 0.000000 4.075728 4.516776 5.104381 4.357790 5.385763 2.841587 4.909368 2.455538 3.825334 6.649355 2.444274 5.895241 1.410645 7.399253 1.413828 7.068969 0.000000 5.897686 5.048975 1.110263 2.168246 2.159889 2.705456 3.258268 3.445716 3.768414 2.873620 3.357638 4.464896 4.509357 4.197633 4.438250 4.851688 4.921413 0.000000 6.130861 5.142342 1.107709 2.169824 2.142454 3.466652 3.405442 4.221245 4.095744 2.619091 4.382782 4.532821 5.541703 3.987132 5.662645 4.776128 6.149183 1.770155 0.000000 4.065566 3.471689 2.181055 1.107721 2.840385 2.170607 3.049161 2.794509 2.746291 4.079900 3.338239 4.362833 4.156302 5.139005 4.543546 5.251953 4.869505 3.084736 2.564030 0.000000 5.409643 4.975137 2.168439 1.105525 3.538718 2.156934 4.194470 3.441994 3.992100 4.631621 2.643946 5.599659 4.610508 5.932154 4.052626 6.338818 4.855463 2.534203 2.396285 1.779704 0.000000 7.022938 5.734876 2.638138 4.148638 2.168005 5.035499 3.436138 5.273721 4.755897 1.097569 6.035912 3.888150 6.427842 2.167855 7.060233 3.427458 7.228847 2.819707 2.392669 4.465172 4.669549 0.000000 5.712694 5.721796 3.742095 2.760922 4.937877 2.171359 5.303615 3.436881 4.694757 6.120595 1.096847 6.695636 3.912935 7.351328 2.178654 7.600586 3.438978 3.472955 4.361374 3.607215 2.388958 6.233081 0.000000 3.733626 2.454896 4.797481 5.172167 3.440616 5.053327 2.166521 3.974251 2.636287 3.884352 6.319008 1.093864 4.543123 3.429789 6.690743 2.172655 5.920935 5.352416 5.485299 4.909941 6.271352 4.981882 7.192226 0.000000 2.652468 3.005798 5.205260 4.709780 4.871008 3.444277 3.884911 2.173737 2.729284 6.052592 3.909913 4.459125 1.093913 6.433714 3.437392 5.737311 2.176846 5.307371 6.280338 4.884264 5.570630 6.894271 5.006676 4.171391 0.000000 7.497176 6.059387 4.676364 6.031516 3.466222 6.664308 3.949420 6.395107 5.446971 2.175627 7.819222 3.432300 7.361388 1.095637 8.620686 2.185725 8.412772 4.952673 4.667281 6.103573 6.794312 2.496388 8.256858 4.344007 7.471059 0.000000 5.868809 6.280696 5.603134 4.735931 6.389885 3.451292 6.340460 3.929714 5.426551 7.608394 2.179418 7.534902 3.438661 8.617882 1.095814 8.585974 2.181182 5.197344 6.469200 5.466970 4.740120 7.915408 2.510191 7.764462 4.345463 9.567577 0.000000 6.186346 4.804717 5.481534 6.422592 3.956563 6.676909 3.464762 5.905639 4.663592 3.432680 7.939562 2.172020 6.619646 2.185252 8.479651 1.095385 7.887593 5.924931 5.843698 6.273659 7.422081 4.339595 8.650490 2.505275 6.375658 2.528659 9.515164 0.000000 4.648683 5.247991 6.159037 5.453179 6.360004 3.937055 5.797664 3.446231 4.701508 7.575890 3.439452 6.647342 2.175039 8.235351 2.181549 7.820074 1.095475 5.920536 7.215880 5.944966 5.932337 8.180921 4.347566 6.557162 2.506948 9.231323 2.516515 8.560083 0.000000 0.992341 1.926205 6.063045 5.319221 5.539115 4.776667 4.294634 3.709138 3.087152 6.683829 5.732068 4.560117 3.859791 6.859619 5.839334 5.909390 5.008704 6.747511 6.826159 4.727497 6.198971 7.635613 6.639248 3.947438 3.474907 7.901944 6.802687 6.383714 5.498690 0.000000 0.8008344 0.3725147 0.2951376 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= 191 191 191 191 192 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 8256 NPrTT= 42591 LenC2= 7670 LenP2D= 25911. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 5.11D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 191 191 191 191 191 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -708.114051954004 -708.185625758233 -0.071573804230 -708.313438414573 -0.127812656339 -707.997032180451 0.316406234122 -708.330064252642 -0.333032072191 -708.364686215781 -0.034621963139 -708.364928377883 -0.000242162101 -708.364952727108 -0.000024349225 -708.364959469694 -0.000006742586 -708.365177506897 -0.000218037203 -708.365177853015 -0.000000346118 -708.365177950326 -0.000000097311 -708.365178107773 -0.000000157448 -708.365178118464 -0.000000010691 -708.365178120193 -0.000000001728 -708.365178120320 -0.000000000128 -708.365178120343 -0.000000000023 -708.365178120362 -0.000000000020 -708.365178120 18 7.058511196847e+02 -3.922562343514e+03 1.371745635392e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 402653184 MDV= 216146504 LenX= 216146504 LenY= 216107647 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.15101330e-02 -2.12104860e-01 5.49003164e-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 8 7 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 1 0.034682859 0.020688233 -0.010927392 -0.036859255 0.008000219 -0.004219477 -0.004962225 -0.001219265 -0.006857057 0.005925107 0.000080066 0.000395696 -0.003941564 -0.010876307 0.001955537 0.005569122 -0.007888925 -0.006020079 0.010758472 0.018779930 -0.005076273 -0.007989934 0.001908412 0.003056811 -0.009005003 -0.034268921 0.010940100 -0.000359803 -0.003170295 -0.000473540 0.003723250 -0.006416217 -0.000289642 -0.007242872 0.007398147 0.003219792 0.003767633 0.001414877 0.011904730 -0.009205948 -0.012968222 0.001746505 0.009542052 -0.008304828 0.000842524 -0.003641207 0.015363079 0.002308368 0.005137334 0.007433159 0.008396101 0.003764903 -0.004643277 0.003897260 -0.005284510 -0.005134982 -0.000399727 -0.005157819 0.003922212 -0.004394117 0.002465936 -0.004653023 -0.001303694 0.001232274 -0.006012185 -0.001626496 -0.000203061 -0.005792285 -0.003473248 0.005748635 0.003002122 -0.001854555 -0.003090337 0.004115428 -0.001338347 -0.006162769 -0.002841199 0.001768884 0.005989277 -0.002998868 0.001601108 -0.004391923 0.004824900 0.001927539 0.004187889 0.003354403 0.004008837 0.005003489 0.016903611 -0.009716148 0.036859255 0.009204860 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -708.381995225821 -708.382078891683 -0.000083665861 -708.382074692723 0.000004198960 -708.382079799018 -0.000005106296 -708.382223771890 -0.000143972871 -708.382223895237 -0.000000123347 -708.382223977708 -0.000000082471 -708.382224304269 -0.000000326561 -708.382224335890 -0.000000031621 -708.382224337594 -0.000000001704 -708.382224337841 -0.000000000248 -708.382224337842 0.000000000000 -708.382224337885 -0.000000000043 -708.382224338 13 7.047729949383e+02 -3.880714581111e+03 1.351454171951e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 402653184 MDV= 216146504 LenX= 216146504 LenY= 216107647 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= 19306 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 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 -18.797552 -14.046732 -9.947706 -9.921515 -9.920124 -9.915849 -9.914921 -9.906304 -9.906072 -9.905978 -9.904259 -9.903592 -9.903244 -9.903105 -9.902714 -9.902417 -9.902096 -0.977372 -0.814400 -0.776720 -0.771970 -0.725964 -0.685850 -0.680220 -0.675973 -0.647420 -0.586393 -0.577653 -0.543229 -0.536461 -0.521749 -0.497063 -0.468152 -0.449437 -0.431074 -0.423420 -0.411807 -0.404816 -0.396142 -0.388289 -0.380691 -0.370374 -0.366616 -0.356589 -0.345178 -0.336596 -0.334519 -0.317546 -0.311966 -0.305607 -0.298106 -0.293540 -0.288835 -0.250753 -0.229151 -0.221413 -0.216359 -0.214183 -0.199267 -0.074698 -0.039026 -0.033405 -0.031684 -0.004354 0.026753 0.076151 0.090028 0.094435 0.100275 0.105652 0.108847 0.120119 0.130938 0.138969 0.141329 0.146918 0.149885 0.151614 0.160636 0.166256 0.185265 0.191310 0.197970 0.203713 0.213092 0.223286 0.231881 0.240417 0.252072 0.261605 0.268361 0.273040 0.282556 0.289364 0.294727 0.310605 0.315196 0.326152 0.333405 0.337315 0.347129 0.352943 0.354674 0.356739 0.365212 0.369549 0.374608 0.384459 0.387008 0.391586 0.397307 0.404975 0.411403 0.415355 0.425534 0.430159 0.436468 0.440819 0.443854 0.456735 0.474883 0.482122 0.488785 0.506817 0.525929 0.531497 0.533395 0.548708 0.556258 0.569940 0.576908 0.592342 0.592949 0.622893 0.624471 0.628776 0.639072 0.646302 0.655137 0.679044 0.703869 0.711593 0.742003 0.752205 0.772365 0.777458 0.800879 0.816541 0.858258 0.877376 0.905398 0.921933 0.925437 0.946394 0.952198 0.958274 0.993028 1.004379 1.018921 1.043570 1.077926 1.097111 1.114085 1.120511 1.137754 1.151315 1.170016 1.196748 1.212148 1.231947 1.240006 1.299636 1.309925 1.327618 1.419439 1.447514 1.476743 1.501295 1.609810 22.286546 22.420538 22.532394 22.574228 22.578669 22.584449 22.621309 22.643056 22.675973 22.683440 22.702927 22.714354 22.720499 22.788528 22.801204 31.494577 41.448663 29.118235 22.047474 15.952493 15.954151 15.955211 15.952957 15.954201 15.955599 15.955848 15.956783 15.954135 15.954739 15.955869 15.955352 15.954328 15.956177 15.954339 2.486325 1.848838 1.519270 1.704716 1.442107 1.598722 1.719706 1.653019 1.603341 1.521991 1.579006 1.498689 1.493710 1.382166 1.556454 1.418019 1.198451 1.347238 1.248733 1.195060 1.450171 1.670821 1.337000 1.344125 1.253702 1.519264 1.323116 1.184138 1.339983 1.427790 1.206961 1.239492 1.358065 1.331625 1.424520 1.425497 1.499103 1.933425 1.199831 1.350513 1.260139 1.803764 1.722683 1.385280 1.475114 1.439111 1.759355 2.531509 1.916628 1.346444 1.542293 1.598755 1.285183 1.245448 1.234987 1.112416 1.139058 1.160643 1.189269 1.130663 1.120995 1.286578 1.305018 1.291632 1.152609 1.606871 1.495825 1.199088 1.204967 1.166559 1.303605 1.218188 1.318405 1.339035 1.276775 1.658168 1.318720 1.280733 1.420385 1.379675 1.948412 1.666442 2.093329 1.565595 1.852292 1.675732 1.885932 1.634077 1.703241 1.740444 1.580978 1.880267 1.912554 1.890666 1.970525 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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 H 1S|2S|19 H 1S|2S|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 1.13254 0.85922 0.96577 0.93849 1.02315 1.08995 1.26025 0.34432 0.32102 0.47961 1.16026 0.82970 0.92885 0.83587 0.86512 0.96767 0.91220 0.11821 0.18977 0.27598 1.17427 0.81415 0.72319 0.66060 0.87836 0.88503 0.90899 0.14165 0.17568 0.18443 1.17423 0.81414 0.71698 0.71941 0.87472 0.91804 0.89279 0.14052 0.20733 0.16040 1.17442 0.81384 0.75520 0.43757 0.89954 0.89717 0.77185 -0.06777 -0.17546 0.17418 1.17440 0.81384 0.75598 0.41523 0.88518 0.88270 0.81149 -0.03410 -0.12840 0.06355 1.17436 0.81379 0.74917 0.49180 0.88037 0.91452 0.80199 -0.07755 -0.12511 0.19235 1.17432 0.81379 0.75070 0.46026 0.87169 0.90003 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10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O N 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 H -0.414318 -0.083641 -0.546353 -0.618537 0.319462 0.360136 0.184301 0.243727 -0.114875 -0.373888 -0.434420 -0.356171 -0.343593 -0.247262 -0.230181 -0.251069 -0.255253 0.239168 0.221899 0.230663 0.214178 0.232794 0.236303 0.257534 0.248780 0.228427 0.226088 0.230096 0.228742 0.367262 0.00000 -3.92150242e-02 -3.48474573e-01 2.05909875e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0997 -0.8857 0.0523 0.8929 -91.5380 -84.0464 -99.3822 0.2671 0.1623 1.7487 0.1175 7.6091 -7.7266 0.2671 0.1623 1.7487 -16.2293 33.4968 -10.3057 5.0563 -10.7885 34.3235 10.9779 13.0806 -17.3515 -2.3041 -3123.5285 -1145.2308 -485.4248 -24.7548 -0.1022 54.4400 -64.5976 -5.7866 -13.0001 -727.8816 -651.9172 -264.2969 19.0320 -34.7155 27.8191 0 -708.3822243 4.935E-9 1.466E-4 0.0873772,5.6571732,-5.7445504,0.1985635,0.120646,1.3001474 C01 [X(C15H13N1O1)] -0.039215 -0.3484746 0.020591 @ 0.000404084 0.000218618 -0.000051179 -0.000314594 -0.000350914 0.000183470 0.000010015 -0.000091400 0.000206904 -0.000014247 0.000011189 -0.000216103 0.000131642 0.000066556 -0.000005074 -0.000072843 0.000147966 0.000081736 -0.000059811 -0.000308757 0.000120159 0.000111213 -0.000415314 0.000204037 -0.000245986 0.000560903 -0.000405006 0.000019948 -0.000126945 -0.000052421 -0.000038480 -0.000140220 -0.000042959 0.000401544 0.000154287 -0.000114428 -0.000130232 0.000140789 -0.000164495 -0.000017257 0.000077254 0.000020768 0.000045835 -0.000014336 0.000011022 -0.000162459 -0.000029768 0.000082896 0.000072380 0.000044143 0.000068387 -0.000036334 0.000086784 -0.000065192 -0.000056648 -0.000007078 -0.000013504 0.000027770 -0.000074579 0.000022740 -0.000002493 0.000053184 -0.000070228 -0.000048967 0.000026671 0.000030314 0.000041215 0.000010376 0.000032048 -0.000123303 -0.000003172 0.000056018 0.000047087 0.000006455 0.000091936 -0.000016360 0.000003832 0.000000388 0.000005624 -0.000006216 0.000006564 -0.000025832 0.000003298 -0.000008151 0.000030909 -0.000003108 -0.000010901 0.000016583 -0.000040499 0.000000256 210.1665999999999 AuxInfo=1/0/N:14,15,16,17,10,11,12,13,3,4,5,6,7,8,9,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:30ON2CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s5;s6;s2s7s8;s5;s6;s7;s8;s10;s11;s12s14;s13s15;s3;s3;s4;s4;s10;s11;s12;s13;s14;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000015700 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C15H13NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.1665999999999 0 1 AuxInfo=1/0/N:14,15,16,17,10,11,12,13,3,4,5,6,7,8,9,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:30ON2CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s5;s6;s2s7s8;s5;s6;s7;s8;s10;s11;s12s14;s13s15;s3;s3;s4;s4;s10;s11;s12;s13;s14;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21849.inp" -scrdir="/scratch/" chk=000015700-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 000015700 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 16 14 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 1 15.9949146 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 1.0078250 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 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 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 (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| 0.000580 0.000147 0.009301 0.002311 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.549578e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1116.1051877063 196 460 196 59 59 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 30 30 30 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 0 210.1665999999999 AuxInfo=1/0/N:14,15,16,17,10,11,12,13,3,4,5,6,7,8,9,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:30ON2CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s5;s6;s2s7s8;s5;s6;s7;s8;s10;s11;s12s14;s13s15;s3;s3;s4;s4;s10;s11;s12;s13;s14;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.465605 0.000000 5.292537 4.354572 0.000000 4.518831 3.945614 1.547721 0.000000 4.874514 3.648501 1.530947 2.632462 0.000000 3.840623 3.602810 2.534047 1.516813 3.235612 0.000000 3.691860 2.369070 2.639164 3.114269 1.430280 3.248426 0.000000 2.738510 2.503235 3.183404 2.537398 3.206233 1.421646 2.617615 0.000000 2.320970 1.327770 3.184875 2.911546 2.596588 2.525918 1.501740 1.496855 0.000000 6.107603 4.768427 2.501332 3.884612 1.421525 4.600327 2.447019 4.574096 3.863312 0.000000 4.774668 4.827267 3.546675 2.558278 4.465820 1.415236 4.581404 2.445741 3.818018 5.741861 0.000000 4.189616 2.780986 3.912752 4.528897 2.460530 4.623258 1.427851 3.780652 2.491792 2.790622 5.922735 0.000000 2.904106 3.162370 4.467018 3.841212 4.425602 2.457281 3.697671 1.417736 2.528004 5.701715 2.816121 4.589270 0.000000 6.421591 4.993036 3.829614 5.090062 2.479977 5.652214 2.853873 5.324624 4.351539 1.407641 6.852406 2.434066 6.312369 0.000000 4.880552 5.204515 4.730328 3.857587 5.405045 2.460910 5.272404 2.833906 4.330742 6.669600 1.412746 6.466812 2.444235 7.639525 0.000000 5.586044 4.159971 4.386443 5.350891 2.861230 5.660763 2.477006 4.998767 3.808790 2.434165 6.929743 1.405377 5.835467 1.414274 7.551290 0.000000 4.075729 4.516776 5.104380 4.357790 5.385763 2.841586 4.909368 2.455538 3.825334 6.649355 2.444274 5.895241 1.410645 7.399253 1.413827 7.068969 0.000000 5.897686 5.048975 1.110263 2.168246 2.159889 2.705456 3.258268 3.445716 3.768414 2.873621 3.357638 4.464896 4.509357 4.197634 4.438250 4.851688 4.921413 0.000000 6.130861 5.142342 1.107709 2.169824 2.142455 3.466653 3.405442 4.221245 4.095744 2.619092 4.382782 4.532822 5.541703 3.987133 5.662645 4.776128 6.149183 1.770155 0.000000 4.065566 3.471688 2.181054 1.107721 2.840385 2.170607 3.049161 2.794509 2.746291 4.079900 3.338238 4.362833 4.156302 5.139005 4.543546 5.251953 4.869504 3.084735 2.564030 0.000000 5.409643 4.975137 2.168438 1.105525 3.538719 2.156934 4.194470 3.441994 3.992101 4.631621 2.643946 5.599659 4.610508 5.932154 4.052627 6.338818 4.855463 2.534203 2.396285 1.779704 0.000000 7.022939 5.734876 2.638138 4.148639 2.168005 5.035500 3.436138 5.273721 4.755897 1.097569 6.035912 3.888150 6.427842 2.167855 7.060233 3.427458 7.228847 2.819707 2.392670 4.465172 4.669549 0.000000 5.712694 5.721797 3.742095 2.760921 4.937877 2.171359 5.303615 3.436881 4.694757 6.120595 1.096847 6.695636 3.912935 7.351329 2.178654 7.600586 3.438979 3.472954 4.361373 3.607215 2.388958 6.233081 0.000000 3.733626 2.454896 4.797482 5.172168 3.440616 5.053328 2.166521 3.974252 2.636287 3.884352 6.319007 1.093863 4.543124 3.429788 6.690744 2.172655 5.920935 5.352417 5.485300 4.909941 6.271353 4.981882 7.192227 0.000000 2.652468 3.005799 5.205260 4.709780 4.871009 3.444278 3.884911 2.173738 2.729284 6.052592 3.909913 4.459125 1.093914 6.433715 3.437392 5.737311 2.176847 5.307371 6.280339 4.884264 5.570630 6.894272 5.006677 4.171391 0.000000 7.497176 6.059386 4.676364 6.031517 3.466221 6.664308 3.949420 6.395108 5.446970 2.175627 7.819221 3.432300 7.361388 1.095636 8.620686 2.185724 8.412771 4.952673 4.667282 6.103573 6.794312 2.496388 8.256858 4.344006 7.471058 0.000000 5.868810 6.280696 5.603134 4.735931 6.389886 3.451292 6.340460 3.929713 5.426552 7.608394 2.179419 7.534902 3.438660 8.617882 1.095814 8.585974 2.181182 5.197344 6.469201 5.466969 4.740120 7.915408 2.510191 7.764463 4.345463 9.567577 0.000000 6.186346 4.804717 5.481534 6.422593 3.956563 6.676909 3.464762 5.905639 4.663592 3.432679 7.939561 2.172021 6.619647 2.185252 8.479650 1.095385 7.887592 5.924931 5.843698 6.273659 7.422081 4.339595 8.650490 2.505275 6.375657 2.528659 9.515164 0.000000 4.648684 5.247992 6.159037 5.453180 6.360005 3.937055 5.797664 3.446230 4.701509 7.575890 3.439453 6.647342 2.175039 8.235351 2.181549 7.820074 1.095476 5.920537 7.215881 5.944966 5.932338 8.180921 4.347566 6.557163 2.506949 9.231323 2.516515 8.560083 0.000000 0.992341 1.926206 6.063045 5.319222 5.539115 4.776667 4.294634 3.709138 3.087153 6.683829 5.732068 4.560116 3.859791 6.859619 5.839334 5.909390 5.008704 6.747511 6.826160 4.727497 6.198971 7.635613 6.639248 3.947438 3.474907 7.901943 6.802688 6.383714 5.498690 0.000000 C15H13NO 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 0 210.1665999999999 AuxInfo=1/0/N:14,15,16,17,10,11,12,13,3,4,5,6,7,8,9,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:30ON2CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s5;s6;s2s7s8;s5;s6;s7;s8;s10;s11;s12s14;s13s15;s3;s3;s4;s4;s10;s11;s12;s13;s14;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8008344 0.3725147 0.2951376 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= 8256 NPrTT= 42591 LenC2= 7670 LenP2D= 25911. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 5.11D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 191 191 191 191 191 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -708.151686313418 -708.204002376319 -0.052316062902 -708.315998950873 -0.111996574554 -707.958572026664 0.357426924210 -708.346387818130 -0.387815791466 -708.381713402771 -0.035325584641 -708.382030477165 -0.000317074394 -708.382057798224 -0.000027321059 -708.382067746602 -0.000009948377 -708.382226807981 -0.000159061380 -708.382226850846 -0.000000042865 -708.382227234133 -0.000000383287 -708.382227388678 -0.000000154545 -708.382227425117 -0.000000036440 -708.382227426509 -0.000000001391 -708.382227426856 -0.000000000347 -708.382227426901 -0.000000000045 -708.382227426896 0.000000000005 -708.382227427 18 7.047729934762e+02 -3.880714599287e+03 1.351454190677e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329593. IVT= 136534 IEndB= 136534 NGot= 939524096 MDV= 753017092 LenX= 753017092 LenY= 752978235 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= 19306 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190201980. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 8.69D-15 1.08D-09 XBig12= 4.62D+02 1.15D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.69D-15 1.08D-09 XBig12= 1.37D+02 2.00D+00. 90 vectors produced by pass 2 Test12= 8.69D-15 1.08D-09 XBig12= 6.83D-01 1.07D-01. 90 vectors produced by pass 3 Test12= 8.69D-15 1.08D-09 XBig12= 6.01D-04 2.17D-03. 66 vectors produced by pass 4 Test12= 8.69D-15 1.08D-09 XBig12= 7.83D-08 2.44D-05. 9 vectors produced by pass 5 Test12= 8.69D-15 1.08D-09 XBig12= 1.18D-11 3.89D-07. 3 vectors produced by pass 6 Test12= 8.69D-15 1.08D-09 XBig12= 2.64D-15 4.03D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 438 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 221.132 -0.912 183.572 0.355 -5.405 106.084 387.081 -8.394 408.591 -0.986 -10.122 194.457 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2015.100S 2017-04-21T23:51:48.000+02:00 -18.79755 -14.04673 -9.94771 -9.92152 -9.92013 -9.91585 -9.91492 -9.90630 -9.90607 -9.90598 -9.90426 -9.90359 -9.90324 -9.90311 -9.90272 -9.90241 -9.90210 -0.97737 -0.81440 -0.77672 -0.77197 -0.72596 -0.68585 -0.68022 -0.67597 -0.64742 -0.58639 -0.57765 -0.54323 -0.53646 -0.52175 -0.49706 -0.46815 -0.44944 -0.43107 -0.42342 -0.41181 -0.40482 -0.39614 -0.38829 -0.38069 -0.37037 -0.36662 -0.35659 -0.34518 -0.33659 -0.33452 -0.31755 -0.31197 -0.30561 -0.29811 -0.29354 -0.28884 -0.25075 -0.22915 -0.22141 -0.21636 -0.21418 -0.19927 -0.07470 -0.03903 -0.03340 -0.03168 -0.00435 0.02675 0.07615 0.09003 0.09443 0.10028 0.10565 0.10885 0.12012 0.13094 0.13897 0.14133 0.14692 0.14989 0.15162 0.16064 0.16626 0.18526 0.19131 0.19797 0.20371 0.21309 0.22329 0.23188 0.24042 0.25207 0.26161 0.26836 0.27304 0.28256 0.28937 0.29472 0.31060 0.31519 0.32615 0.33341 0.33732 0.34713 0.35294 0.35467 0.35674 0.36521 0.36955 0.37461 0.38446 0.38701 0.39159 0.39731 0.40497 0.41140 0.41535 0.42553 0.43016 0.43647 0.44082 0.44386 0.45674 0.47488 0.48212 0.48878 0.50681 0.52592 0.53150 0.53340 0.54870 0.55626 0.56995 0.57691 0.59234 0.59295 0.62290 0.62447 0.62878 0.63907 0.64631 0.65514 0.67905 0.70387 0.71159 0.74201 0.75220 0.77236 0.77745 0.80088 0.81653 0.85826 0.87738 0.90540 0.92194 0.92544 0.94640 0.95220 0.95827 0.99303 1.00438 1.01892 1.04357 1.07793 1.09711 1.11410 1.12051 1.13776 1.15132 1.17002 1.19675 1.21215 1.23194 1.24001 1.29963 1.30993 1.32762 1.41945 1.44751 1.47674 1.50130 1.60981 22.28655 22.42054 22.53239 22.57423 22.57867 22.58445 22.62131 22.64306 22.67597 22.68344 22.70293 22.71435 22.72050 22.78853 22.80120 31.49458 41.44866 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 O N 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 H -0.414320 -0.083649 -0.546344 -0.618518 0.319405 0.360165 0.184364 0.243714 -0.114885 -0.373874 -0.434423 -0.356179 -0.343624 -0.247266 -0.230181 -0.251057 -0.255239 0.239166 0.221898 0.230648 0.214175 0.232790 0.236304 0.257534 0.248791 0.228430 0.226085 0.230093 0.228736 0.367262 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 O N C C C C C C C C C C C C C C C -0.047058 -0.083649 -0.085280 -0.173695 0.319405 0.360165 0.184364 0.243714 -0.114885 -0.141083 -0.198119 -0.098645 -0.094833 -0.018836 -0.004096 -0.020964 -0.026504 0.00000 3.79924015e-02 -3.49005163e-01 -1.26645811e-02 2.21131533e+02 -9.12379332e-01 1.83572080e+02 3.55330003e-01 -5.40490725e+00 1.06083727e+02 -15.6189 -11.0007 -8.2773 -0.0004 -0.0003 0.0005 41.2109 85.2414 93.8722 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 41.1308 85.2334 93.8565 134.4709 160.0287 194.4561 232.5544 254.5802 297.9313 313.8645 335.3253 372.4325 418.7331 442.0820 453.4025 466.0504 484.3190 526.0524 533.0260 577.1913 590.3521 638.8933 671.5501 685.2885 718.5025 748.4655 761.5536 768.4214 779.7656 792.3612 868.7661 871.9417 882.2227 917.6365 939.9503 956.1367 964.6183 970.1423 988.1654 988.5656 1033.2569 1041.5975 1054.7676 1088.4900 1109.5610 1156.7993 1163.6446 1175.1931 1175.2864 1195.4806 1215.7419 1226.3667 1259.6575 1275.7526 1289.1171 1318.5956 1326.1046 1354.4715 1376.1986 1381.4130 1425.7894 1437.7992 1445.6686 1469.8836 1479.1070 1483.6886 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