Gaussian 09 GINC-KIMIK2021 CBGUSER 000227716 EM64L-G09RevD.01 7-Jan-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 190.13389999999993 0 1 AuxInfo=1/0/N:15,14,9,10,13,8,6,7,4,5,11,12,3,1,2/E:(3,4)(7,8)(9,10)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,11.3,12.3,14.1,15.1/rA:28O1O1NCCCCCC3C3C3C3CC3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s6;s7s9;s1s3s4;s2s3s5;s3;s13;s14;s4;s5;s6;s7;s8;s8;s9;s10;s13;s13;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8558.inp" -scrdir="/scratch/" chk=000227716.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 000227716 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 16 16 14 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 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 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 0 2 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 (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 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 13 13 13 14 14 15 15 11 12 11 12 13 5 6 11 16 7 12 17 8 9 18 8 10 19 20 21 10 22 23 14 24 25 15 26 27 28 1.2049 1.2045 1.4319 1.4336 1.4846 1.5708 1.5652 1.5244 1.1072 1.5652 1.5238 1.1073 1.5649 1.5337 1.0938 1.5649 1.5337 1.0938 1.0956 1.0974 1.3463 1.0712 1.0712 1.5061 1.1175 1.1172 1.33 1.0931 1.0815 1.0815 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 11 11 12 5 5 5 6 6 11 4 4 4 7 7 12 4 4 4 8 8 9 5 5 5 8 8 10 6 6 6 7 7 20 6 6 10 7 7 9 1 1 3 2 2 3 3 3 3 14 14 24 13 13 15 14 14 27 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 12 13 13 6 11 16 11 16 16 7 12 17 12 17 17 8 9 18 9 18 18 8 10 19 10 19 19 7 20 21 20 21 21 10 22 22 9 23 23 3 4 4 3 5 5 14 24 25 24 25 25 15 26 26 27 28 28 113.6186 123.3928 122.7608 103.0557 105.7554 113.1909 112.8805 111.5651 110.128 103.0769 105.7349 113.1786 112.9655 111.5378 110.0879 101.3674 104.9383 114.6246 99.6943 117.1607 116.7788 101.3703 104.9189 114.6318 99.6948 117.1455 116.7992 93.4359 114.7407 113.3632 114.6754 113.352 107.1029 107.6937 122.2352 130.0691 107.6889 122.2381 130.0709 123.7762 128.8072 107.4081 123.5783 128.9926 107.4051 111.0391 108.6521 108.086 109.4516 112.028 107.4615 123.0781 114.4836 122.4265 123.063 124.0481 112.8888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 12 12 13 13 11 11 13 13 11 11 11 12 12 12 6 6 6 11 11 11 16 16 16 5 5 5 11 11 11 16 16 16 5 5 6 6 16 16 4 4 4 12 12 12 17 17 17 4 4 7 7 17 17 4 4 4 9 9 9 18 18 18 4 4 8 8 18 18 5 5 5 10 10 10 19 19 19 5 5 8 8 19 19 6 6 22 22 3 3 24 24 25 25 13 13 26 26 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 13 13 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 13 13 13 13 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 1 4 1 4 2 5 2 5 14 24 25 14 24 25 7 12 17 7 12 17 7 12 17 8 9 18 8 9 18 8 9 18 1 3 1 3 1 3 8 10 19 8 10 19 8 10 19 2 3 2 3 2 3 7 20 21 7 20 21 7 20 21 10 22 10 22 10 22 6 20 21 6 20 21 6 20 21 9 23 9 23 9 23 7 23 7 23 15 26 15 26 15 26 27 28 27 28 178.0675 -2.9069 3.4233 -177.5511 -178.8187 2.8232 -4.1361 177.5058 70.7761 -49.6491 -165.9698 -103.387 136.1879 19.8671 -0.0314 -118.8216 120.5948 118.6627 -0.1275 -120.7112 -120.6834 120.5264 -0.0573 36.0311 -67.3487 163.2133 -77.5723 179.0479 49.61 157.7883 54.4085 -75.0295 -179.3043 1.7351 -67.3526 113.6868 58.0676 -120.8931 -35.98 67.3961 -163.1496 77.6486 -178.9753 -49.521 -157.7213 -54.3452 75.1092 -179.7631 -1.5231 68.2314 -113.5286 -57.1852 121.0548 -56.6549 62.5651 -173.9449 50.8681 170.0882 -66.4219 177.8361 -62.9438 60.5461 70.7011 -108.8239 -33.9259 146.5491 -161.1509 19.3241 56.6301 -62.6436 173.9294 -50.8735 -170.1472 66.4258 -177.8588 62.8675 -60.5595 -70.6845 108.8361 33.941 -146.5383 161.1593 -19.3201 -0.0083 -179.4784 179.4667 -0.0035 128.2064 -53.0103 -111.8431 66.9402 7.2465 -173.9702 178.3555 -1.7511 -0.3326 179.5607 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 168 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 28 28 28 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= 6786 NPrTT= 34807 LenC2= 6397 LenP2D= 22143. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.70D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00088 0.00407 0.00494 0.00799 0.01022 0.01090 0.01536 0.01602 0.01674 0.01865 0.02194 0.02917 0.02992 0.03067 0.03210 0.03305 0.03959 0.04161 0.04507 0.04776 0.04850 0.05073 0.05164 0.05249 0.05401 0.05689 0.06416 0.06718 0.06915 0.08014 0.08087 0.09750 0.09945 0.11367 0.11884 0.12960 0.14490 0.15555 0.15818 0.16004 0.16036 0.16826 0.20392 0.21989 0.22050 0.22104 0.22431 0.23293 0.23969 0.24920 0.25008 0.25274 0.26323 0.26527 0.28817 0.28921 0.30163 0.31838 0.31884 0.32171 0.32894 0.32914 0.33954 0.34004 0.34277 0.34378 0.34437 0.34546 0.35825 0.36046 0.36276 0.37085 0.39677 0.40585 0.50146 0.60887 0.83666 1.02473 RFO step: Lambda=-6.84553810D-08. 1 2 3 0.00142694 0.00000137 0.00000000 0.00000099 0.00000014 0.00000014 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 2.37334 2.37040 2.67706 2.68326 2.79768 2.95371 3.00505 2.89269 2.08172 3.00387 2.89407 2.08199 2.95199 2.90240 2.07685 2.95146 2.90239 2.07668 2.08776 2.08178 2.58012 2.06552 2.06550 2.87127 2.08946 2.08480 2.56051 2.07673 2.07100 2.07298 1.97735 2.15168 2.15367 1.79912 1.83667 2.00277 1.97544 1.93838 1.90905 1.79996 1.83784 2.00234 1.97598 1.93803 1.90752 1.75677 1.83305 1.98044 1.74967 2.05995 2.04440 1.75589 1.83426 1.98049 1.74986 2.05891 2.04489 1.64000 1.99481 1.95827 1.99202 1.95799 1.90984 1.87448 2.17630 2.22865 1.87459 2.17636 2.22854 2.16360 2.23166 1.88790 2.16757 2.23060 1.88501 1.95598 1.86840 1.86617 1.92320 1.93492 1.91304 2.16091 2.01872 2.10344 2.11988 2.12311 2.04019 3.13755 0.00339 0.02831 -3.10585 3.13704 -0.00277 -0.03695 3.10644 1.38985 -0.72069 -2.76976 -1.71615 2.45649 0.40742 0.00239 -2.07301 2.11221 2.07633 0.00093 -2.09704 -2.10754 2.10025 0.00228 0.62885 -1.18221 2.84683 -1.34582 3.12631 0.87217 2.78210 0.97104 -1.28310 -3.13632 -0.00253 -1.18454 1.94924 0.98677 -2.16263 -0.63292 1.17837 -2.84906 1.34382 -3.12808 -0.87231 -2.78598 -0.97470 1.28107 -3.13875 0.00097 1.19075 -1.95271 -0.97933 2.16039 -1.00049 1.07206 -3.02364 0.87720 2.94975 -1.14595 3.11840 -1.09223 1.09525 1.23405 -1.82050 -0.58229 2.64634 -2.83364 0.39500 1.00180 -1.07304 3.02519 -0.87698 -2.95182 1.14640 -3.11831 1.09003 -1.09493 -1.23403 1.82120 0.58174 -2.64621 2.83222 -0.39574 0.00042 -3.05144 3.05156 -0.00030 2.01717 -1.14103 -2.18744 0.93754 -0.06649 3.05850 3.12338 -0.02083 -0.00084 3.13814 0.00001 0.00000 -0.00004 -0.00003 -0.00001 0.00004 -0.00003 -0.00003 0.00000 -0.00004 -0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00004 -0.00004 -0.00002 0.00002 0.00000 -0.00003 -0.00001 -0.00003 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00003 0.00004 0.00001 0.00001 -0.00003 -0.00004 -0.00004 0.00005 0.00002 -0.00007 0.00003 0.00001 -0.00001 0.00005 -0.00001 0.00002 0.00006 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00002 0.00002 0.00001 0.00000 0.00002 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-0.00008 -0.00012 -0.00003 -0.00002 -0.00007 -0.00027 0.00000 -0.00030 -0.00002 -0.00043 -0.00016 0.00009 0.00007 0.00005 0.00017 0.00015 0.00013 -0.00006 -0.00008 -0.00010 -0.00058 -0.00024 -0.00054 -0.00020 -0.00035 0.00000 0.00006 0.00010 0.00008 0.00018 0.00022 0.00020 0.00019 0.00023 0.00021 -0.00054 -0.00007 -0.00058 -0.00011 -0.00058 -0.00011 0.00068 0.00020 0.00031 -0.00017 0.00135 0.00131 0.00109 0.00105 0.00106 0.00102 0.00001 -0.00035 0.00006 -0.00031 2.37338 2.37044 2.67699 2.68319 2.79757 2.95394 3.00480 2.89267 2.08173 3.00353 2.89403 2.08199 2.95197 2.90245 2.07685 2.95153 2.90248 2.07669 2.08774 2.08175 2.58008 2.06547 2.06546 2.87124 2.08948 2.08479 2.56049 2.07674 2.07096 2.07293 1.97736 2.15172 2.15363 1.79918 1.83660 2.00272 1.97548 1.93849 1.90896 1.79992 1.83780 2.00228 1.97620 1.93808 1.90741 1.75675 1.83316 1.98058 1.74954 2.05992 2.04432 1.75587 1.83414 1.98061 1.74989 2.05890 2.04487 1.64005 1.99477 1.95826 1.99199 1.95800 1.90986 1.87449 2.17617 2.22873 1.87463 2.17628 2.22862 2.16363 2.23158 1.88796 2.16756 2.23056 1.88506 1.95602 1.86824 1.86639 1.92308 1.93490 1.91309 2.16090 2.01873 2.10343 2.11983 2.12306 2.04029 3.13828 0.00340 0.02879 -3.10609 3.13729 -0.00277 -0.03645 3.10667 1.39225 -0.71807 -2.76723 -1.71402 2.45885 0.40969 0.00255 -2.07305 2.11237 2.07653 0.00093 -2.09684 -2.10752 2.10006 0.00230 0.62869 -1.18225 2.84670 -1.34594 3.12631 0.87207 2.78198 0.97104 -1.28320 -3.13708 -0.00254 -1.18526 1.94928 0.98617 -2.16248 -0.63303 1.17827 -2.84920 1.34374 -3.12816 -0.87243 -2.78601 -0.97472 1.28100 -3.13901 0.00098 1.19046 -1.95274 -0.97976 2.16023 -1.00041 1.07213 -3.02359 0.87737 2.94990 -1.14582 3.11834 -1.09231 1.09515 1.23347 -1.82073 -0.58284 2.64614 -2.83398 0.39500 1.00186 -1.07294 3.02527 -0.87680 -2.95161 1.14660 -3.11812 1.09026 -1.09472 -1.23457 1.82113 0.58117 -2.64632 2.83163 -0.39585 0.00110 -3.05124 3.05187 -0.00047 2.01852 -1.13972 -2.18635 0.93860 -0.06543 3.05952 3.12339 -0.02118 -0.00079 3.13783 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000012 0.006251 0.001427 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.909688e-07 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 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 13 13 13 14 14 15 15 11 12 11 12 13 5 6 11 16 7 12 17 8 9 18 8 10 19 20 21 10 22 23 14 24 25 15 26 27 28 1.2559 1.2544 1.4166 1.4199 1.4805 1.563 1.5902 1.5307 1.1016 1.5896 1.5315 1.1017 1.5621 1.5359 1.099 1.5618 1.5359 1.0989 1.1048 1.1016 1.3653 1.093 1.093 1.5194 1.1057 1.1032 1.355 1.099 1.0959 1.097 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 11 11 12 5 5 5 6 6 11 4 4 4 7 7 12 4 4 4 8 8 9 5 5 5 8 8 10 6 6 6 7 7 20 6 6 10 7 7 9 1 1 3 2 2 3 3 3 3 14 14 24 13 13 15 14 14 27 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 12 13 13 6 11 16 11 16 16 7 12 17 12 17 17 8 9 18 9 18 18 8 10 19 10 19 19 7 20 21 20 21 21 10 22 22 9 23 23 3 4 4 3 5 5 14 24 25 24 25 25 15 26 26 27 28 28 113.2936 123.2824 123.3964 103.0821 105.2336 114.7505 113.1845 111.061 109.3805 103.1302 105.3004 114.7257 113.2154 111.0409 109.2927 100.6556 105.0258 113.4707 100.2486 118.0265 117.1354 100.6051 105.0951 113.4735 100.2594 117.9671 117.1638 93.9648 114.2944 112.2004 114.1342 112.1844 109.426 107.3997 124.6925 127.6923 107.406 124.6963 127.6857 123.9652 127.8645 108.1688 124.1927 127.8039 108.0033 112.0696 107.0514 106.9238 110.1911 110.8627 109.6092 123.8108 115.6643 120.5181 121.4599 121.6454 116.8945 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 12 12 13 13 11 11 13 13 11 11 11 12 12 12 6 6 6 11 11 11 16 16 16 5 5 5 11 11 11 16 16 16 5 5 6 6 16 16 4 4 4 12 12 12 17 17 17 4 4 7 7 17 17 4 4 4 9 9 9 18 18 18 4 4 8 8 18 18 5 5 5 10 10 10 19 19 19 5 5 8 8 19 19 6 6 22 22 3 3 24 24 25 25 13 13 26 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 13 13 13 13 13 13 14 14 14 11 11 11 11 12 12 12 12 13 13 13 13 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 1 4 1 4 2 5 2 5 14 24 25 14 24 25 7 12 17 7 12 17 7 12 17 8 9 18 8 9 18 8 9 18 1 3 1 3 1 3 8 10 19 8 10 19 8 10 19 2 3 2 3 2 3 7 20 21 7 20 21 7 20 21 10 22 10 22 10 22 6 20 21 6 20 21 6 20 21 9 23 9 23 9 23 7 23 7 23 15 26 15 26 15 26 27 28 27 179.7684 0.1943 1.6219 -177.9522 179.7391 -0.1584 -2.1168 177.9856 79.6328 -41.2924 -158.6956 -98.328 140.7467 23.3435 0.1367 -118.775 121.0205 118.9648 0.0532 -120.1513 -120.753 120.3354 0.1309 36.0304 -67.7356 163.1115 -77.1095 179.1245 49.9716 159.4027 55.6367 -73.5162 -179.6978 -0.1452 -67.8693 111.6833 56.538 -123.9093 -36.2636 67.5154 -163.2389 76.9954 -179.2256 -49.9799 -159.625 -55.846 73.3997 -179.8369 0.0558 68.2251 -111.8822 -56.1116 123.7811 -57.3241 61.4243 -173.2421 50.2596 169.008 -65.6584 178.6713 -62.5803 62.7533 70.7061 -104.3068 -33.3629 151.6243 -162.3555 22.6317 57.399 -61.4804 173.3304 -50.2474 -169.1268 65.684 -178.6662 62.4543 -62.7348 -70.7046 104.3471 33.3315 -151.6168 162.2741 -22.6742 0.0239 -174.8346 174.8414 -0.0172 115.5754 -65.3759 -125.3313 53.7173 -3.8096 175.2391 178.9563 -1.1934 -0.0483 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 190.13389999999993 AuxInfo=1/0/N:15,14,9,10,13,8,6,7,4,5,11,12,3,1,2/E:(3,4)(7,8)(9,10)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,11.3,12.3,14.1,15.1/rA:28O1O1NCCCCCC3C3C3C3CC3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s6;s7s9;s1s3s4;s2s3s5;s3;s13;s14;s4;s5;s6;s7;s8;s8;s9;s10;s13;s13;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.613182 0.000000 2.328142 2.327202 0.000000 2.465291 3.650273 2.383271 0.000000 3.650773 2.466273 2.384120 1.570782 0.000000 3.202992 4.563497 3.476999 1.565181 2.455181 0.000000 4.557840 3.212220 3.477434 2.455518 1.565150 2.278481 0.000000 3.889985 3.901683 3.389409 2.421655 2.421635 1.564948 1.564886 0.000000 4.569841 5.210209 4.630326 2.457543 2.855118 1.533671 2.328017 2.368443 0.000000 5.205508 4.575847 4.630603 2.855757 2.457211 2.328075 1.533686 2.368416 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0 0 0 0 0 0 0 0 0 0 0 0 190.13389999999993 AuxInfo=1/0/N:15,14,9,10,13,8,6,7,4,5,11,12,3,1,2/E:(3,4)(7,8)(9,10)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,11.3,12.3,14.1,15.1/rA:28O1O1NCCCCCC3C3C3C3CC3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s6;s7s9;s1s3s4;s2s3s5;s3;s13;s14;s4;s5;s6;s7;s8;s8;s9;s10;s13;s13;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.687425 0.000000 2.360554 2.364629 0.000000 2.506100 3.688213 2.387971 0.000000 3.688456 2.504771 2.388682 1.563035 0.000000 3.255634 4.616103 3.486380 1.590203 2.469213 0.000000 4.616576 3.257180 3.488876 2.469544 1.589579 2.284071 0.000000 3.934735 3.934719 3.372689 2.426442 2.424858 1.562124 1.561844 0.000000 4.619890 5.268234 4.649428 2.480740 2.879716 1.535884 2.340444 2.377586 0.000000 5.267446 4.621367 4.650365 2.878669 2.481385 2.340355 1.535879 2.377552 1.365342 0.000000 1.255917 3.560765 1.416640 1.530744 2.458373 2.605490 3.493435 3.087356 3.881742 4.278267 0.000000 3.561485 1.254361 1.419922 2.460047 1.531478 3.492780 2.606034 3.085319 4.279375 3.883131 2.369373 0.000000 2.937460 2.946724 1.480466 3.816987 3.818566 4.807031 4.811043 4.550975 6.073367 6.075108 2.549606 2.553844 0.000000 3.443216 3.753978 2.488122 4.538754 4.618777 5.093620 5.200672 4.573578 6.485229 6.535744 3.284344 3.449204 1.519408 0.000000 4.782137 4.065334 3.534158 5.617815 5.424743 6.061371 5.802022 5.251644 7.374436 7.248621 4.513669 4.139845 2.536870 1.354964 0.000000 2.835588 4.435416 3.149393 1.101598 2.257953 2.236358 3.266613 3.397568 2.687088 3.256934 2.162368 3.251557 4.511561 5.397613 6.547060 0.000000 4.435977 2.830746 3.148912 2.257763 1.101740 3.268151 2.235653 3.396815 3.260631 2.689416 3.248617 2.161989 4.512173 5.503435 6.281894 2.485070 0.000000 3.056072 5.458115 3.958344 2.264666 3.455994 1.099020 3.342467 2.293787 2.259764 3.326082 2.844546 4.292242 5.111138 5.235236 6.279536 2.712880 4.266363 0.000000 5.458901 3.058927 3.962420 3.456453 2.264074 3.342168 1.098933 2.292778 3.326096 2.260019 4.293426 2.845095 5.118139 5.432093 5.792260 4.264920 2.711361 4.362098 0.000000 3.549854 3.546394 2.798040 2.700033 2.696588 2.254085 2.251881 1.104794 3.395578 3.394745 2.775398 2.769984 3.729827 3.542506 4.175543 3.782663 3.779226 2.733471 2.729276 0.000000 4.833807 4.834035 4.422249 3.436896 3.435441 2.225819 2.225371 1.101628 2.669020 2.669011 4.115695 4.113443 5.503521 5.316667 5.854717 4.319396 4.318913 2.701735 2.700252 1.801034 0.000000 5.181756 6.287371 5.546012 3.233404 3.832318 2.337659 3.411198 3.396387 1.093025 2.209927 4.616595 5.266106 6.966258 7.405511 8.358977 3.116144 4.056090 2.685765 4.359012 4.395070 3.543423 0.000000 6.286650 5.183930 5.547705 3.830940 3.234463 3.411087 2.337686 3.396312 2.209858 1.093016 5.264713 4.618749 6.969396 7.492968 8.138363 4.051463 3.118878 4.358904 2.686329 4.393798 3.543299 2.701835 0.000000 2.690509 3.853588 2.091492 4.127747 4.424062 5.228468 5.573082 5.261142 6.524245 6.692416 2.702951 3.339498 1.105694 2.165843 3.277917 4.611027 5.027284 5.385686 6.009439 4.509095 6.238918 7.310027 7.605073 0.000000 3.945630 2.543631 2.088012 4.446393 4.090419 5.529095 5.113802 5.130100 6.653145 6.451357 3.390707 2.625749 1.103228 2.172474 2.668922 5.110687 4.612116 5.980154 5.226801 4.346570 6.082403 7.590880 7.238150 1.805112 0.000000 3.026713 4.542890 2.870854 4.486491 4.892977 4.822521 5.372178 4.461346 6.310239 6.570244 3.188928 3.993354 2.227700 1.098956 2.134464 5.318313 5.859748 4.739188 5.758153 3.448670 5.116799 7.147667 7.597200 2.547863 3.127767 0.000000 5.419742 5.004854 4.446963 6.341837 6.225310 6.563229 6.401725 5.669539 7.901318 7.821713 5.267610 5.051920 3.537494 2.141719 1.095924 7.310648 7.148897 6.675005 6.367778 4.569349 6.102881 8.869648 8.728957 4.192360 3.761861 2.485018 0.000000 5.444909 3.744436 3.807375 6.010811 5.559067 6.594466 5.990591 5.709326 7.791393 7.494127 5.007075 4.140759 2.795451 2.144517 1.096974 6.917998 6.287667 6.959409 5.823532 4.698023 6.350892 8.816821 8.291326 3.606438 2.468628 3.119220 1.868697 0.000000 1.1247865 0.4634767 0.4105730 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= 175 175 175 175 175 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 6786 NPrTT= 34807 LenC2= 6400 LenP2D= 22124. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.80D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 175 175 175 175 175 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -669.047596794916 -668.893113275936 0.154483518980 -669.277411143698 -0.384297867762 -669.353482834265 -0.076071690568 -669.364459560027 -0.010976725762 -669.367974981489 -0.003515421462 -669.368166157868 -0.000191176379 -669.368177489940 -0.000011332072 -669.368180163809 -0.000002673869 -669.368268630403 -0.000088466594 -669.368268515466 0.000000114937 -669.368268895690 -0.000000380224 -669.368268947639 -0.000000051949 -669.368268968522 -0.000000020883 -669.368268969176 -0.000000000655 -669.368268969211 -0.000000000035 -669.368268969272 -0.000000000061 -669.368268969 17 6.667103347373e+02 -3.568145475314e+03 1.228082255412e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 939524096 MDV= 818096775 LenX= 818096775 LenY= 818065358 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.09779552e-01 6.84159362e-02 -1.57570491e-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 8 8 7 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 0.024722018 -0.069367389 -0.017754733 0.028417632 0.067734637 0.012161987 -0.000644324 0.000779057 -0.000681503 -0.001475529 0.002839737 0.006560699 -0.001926546 -0.005182870 0.004762780 -0.003125646 0.004257286 -0.006521474 -0.003440368 -0.001117622 -0.007558660 0.000365806 -0.000761124 0.003372784 0.007627894 -0.010303475 -0.007885955 0.008460451 0.012123103 -0.003051231 -0.015642754 0.070138632 0.022494456 -0.020134946 -0.069239637 -0.007969361 0.000045529 -0.001416141 0.012604094 -0.012758556 -0.010401088 0.010305627 0.014901384 0.012024847 -0.014389083 0.002493341 0.000172793 -0.002837666 0.002533369 0.000906509 -0.002743499 0.000272375 -0.003723479 -0.000624348 0.000561705 0.003538469 0.000914289 0.007562364 -0.000505198 0.001714797 -0.004995225 0.000319905 -0.000490974 -0.013768759 -0.007496645 0.003221822 -0.013264434 0.006463461 0.006186302 -0.005063866 0.003466233 -0.002444054 -0.005011669 -0.005645860 -0.004818990 0.000772807 -0.002409925 -0.003633744 0.000732929 -0.004437750 -0.010865830 0.001783019 0.007243535 0.009971468 0.070138632 0.017297637 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -669.379975198447 -669.380020992717 -0.000045794270 -669.380169118110 -0.000148125393 -669.380164656080 0.000004462029 -669.380169827831 -0.000005171751 -669.380169900295 -0.000000072464 -669.380169938708 -0.000000038413 -669.380169948376 -0.000000009667 -669.380169948619 -0.000000000243 -669.380169948675 -0.000000000056 -669.380169948680 -0.000000000005 -669.380169949 11 6.661158401905e+02 -3.555885568956e+03 1.222293713210e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 939524096 MDV= 818096775 LenX= 818096775 LenY= 818065358 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= 15576 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 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 -18.763516 -18.763412 -14.061829 -10.021787 -10.021615 -9.948889 -9.933352 -9.933281 -9.928589 -9.928344 -9.916626 -9.913360 -9.912872 -9.908643 -9.904663 -0.984492 -0.965243 -0.883397 -0.824807 -0.743663 -0.702865 -0.677938 -0.652917 -0.635233 -0.607806 -0.553211 -0.538230 -0.514342 -0.490437 -0.481171 -0.475357 -0.463745 -0.433328 -0.424507 -0.414417 -0.398547 -0.390001 -0.373667 -0.368288 -0.366515 -0.360944 -0.345680 -0.331439 -0.329021 -0.325768 -0.320785 -0.314611 -0.301212 -0.300249 -0.251443 -0.242287 -0.236736 -0.222751 -0.216700 -0.076559 -0.041428 -0.039333 -0.026800 0.082658 0.087550 0.094935 0.098544 0.107710 0.110944 0.112234 0.115577 0.117988 0.121278 0.128118 0.129772 0.137390 0.151179 0.159635 0.168519 0.170425 0.174386 0.184106 0.197609 0.202903 0.204779 0.212627 0.233954 0.245888 0.246183 0.260252 0.274536 0.284189 0.287056 0.292756 0.295202 0.296718 0.308460 0.322673 0.332083 0.335568 0.347685 0.356097 0.366618 0.369960 0.378050 0.385321 0.399740 0.406526 0.410922 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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 H 1S 2S 17 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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 H 1S|2S|17 H 1S|2S|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 1.13253 0.85915 0.97674 0.85474 1.29300 1.07141 1.00983 0.41004 0.23954 0.36150 1.13253 0.85915 0.97748 0.85302 1.27007 1.09110 1.01251 0.39099 0.25977 0.36007 1.15931 0.83087 0.83577 0.69348 0.97209 0.98610 1.10515 0.09177 0.04687 0.43511 1.17433 0.81398 0.72253 0.62610 0.86547 0.87147 0.88957 0.10102 0.05263 0.14196 1.17433 0.81399 0.72299 0.62434 0.85966 0.85702 0.90947 0.09111 0.02543 0.18785 1.17439 0.81408 0.72848 0.62535 0.84686 0.91796 0.83274 0.02447 0.19717 0.08393 1.17439 0.81408 0.72861 0.62514 0.85012 0.92654 0.82117 0.03296 0.23619 0.03328 1.17435 0.81412 0.72665 0.65962 0.92726 0.82063 0.89527 0.28274 0.07590 0.15579 1.17448 0.81408 0.75524 0.52022 0.88531 0.91577 0.77134 0.10790 0.04471 0.22998 1.17448 0.81408 0.75520 0.52031 0.87820 0.91933 0.77489 0.09267 0.04928 0.24050 1.17458 0.81394 0.79406 0.27464 0.90601 0.84154 0.72165 0.11663 0.06315 0.16427 1.17459 0.81393 0.79495 0.26477 0.91232 0.83513 0.71959 0.11457 0.06217 0.16580 1.17428 0.81424 0.73568 0.68017 0.74601 0.99113 0.91862 0.06530 0.19907 0.10966 1.17449 0.81420 0.76330 0.43951 0.80352 0.90073 0.86822 0.17116 0.08002 0.00641 1.17448 0.81428 0.75792 0.59096 0.79378 0.88587 0.92194 0.22254 0.16460 0.22918 0.51210 0.20122 0.51215 0.20106 0.51581 0.20973 0.51573 0.20930 0.51583 0.24275 0.51313 0.22820 0.51271 0.23997 0.51271 0.23994 0.50717 0.24567 0.50721 0.25496 0.51302 0.24045 0.51241 0.26846 0.51140 0.26223 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 O O N 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 -0.208464 -0.206688 -0.156523 -0.259053 -0.266199 -0.245432 -0.242472 -0.532337 -0.219028 -0.218954 0.129535 0.142186 -0.434163 -0.021558 -0.555544 0.286678 0.286794 0.274461 0.274975 0.241425 0.258672 0.247322 0.247351 0.247164 0.237822 0.246524 0.219131 0.226376 0.00000 -7.12607297e-01 9.45281967e-02 -1.65783696e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8113 0.2403 -0.4214 1.8751 -79.5278 -100.8774 -84.7837 0.4983 -3.4646 -2.4035 8.8685 -12.4811 3.6126 0.4983 -3.4646 -2.4035 -11.2578 10.9910 1.4668 -24.5371 3.6911 4.3660 5.5825 -7.3660 -9.9284 -6.9646 -2592.0149 -907.7842 -495.9316 64.1316 -25.4928 15.4895 -22.6682 -15.8367 -12.9717 -538.3526 -505.9959 -223.7237 -6.5288 -10.0423 0.0233 0 -669.3801699 6.56E-9 2.733E-5 6.5934855,-9.2794006,2.6859151,0.3704481,-2.5758592,-1.7869298 C01 [X(C12H13N1O2)] -0.7126073 0.0945282 -0.1657837 @ -0.000012672 -0.000022539 0.000037208 -0.000009743 0.000003654 -0.000011889 -0.000029211 -0.000025139 -0.000012363 0.000000892 -0.000081523 -0.000018799 0.000009028 0.000098595 -0.000023720 0.000019509 -0.000019806 0.000039991 0.000003115 0.000007376 0.000019789 0.000001578 -0.000007970 -0.000010001 -0.000018519 0.000018640 -0.000033711 -0.000006875 -0.000013492 0.000053574 0.000014191 0.000102209 -0.000066117 -0.000000257 -0.000076204 0.000039499 -0.000006139 0.000040987 -0.000010366 0.000008285 0.000013298 -0.000003081 0.000030927 0.000013294 0.000017455 -0.000009167 -0.000004836 -0.000004131 0.000000450 0.000004077 -0.000002438 0.000000833 0.000011038 -0.000009758 0.000006765 -0.000005782 -0.000003759 -0.000021781 -0.000000690 -0.000002627 0.000008770 0.000000825 0.000004059 0.000027838 0.000029570 -0.000013845 0.000022129 -0.000026500 -0.000013452 0.000001543 -0.000025218 -0.000005217 0.000001073 -0.000005005 0.000008531 -0.000014299 0.000008599 0.000005893 -0.000011599 -0.000008353 0.000029208 -0.000016663 -0.000029105 -0.000009933 190.13389999999993 AuxInfo=1/0/N:15,14,9,10,13,8,6,7,4,5,11,12,3,1,2/E:(3,4)(7,8)(9,10)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,11.3,12.3,14.1,15.1/rA:28O1O1NCCCCCC3C3C3C3CC3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s6;s7s9;s1s3s4;s2s3s5;s3;s13;s14;s4;s5;s6;s7;s8;s8;s9;s10;s13;s13;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000227716 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.13389999999993 0 1 AuxInfo=1/0/N:15,14,9,10,13,8,6,7,4,5,11,12,3,1,2/E:(3,4)(7,8)(9,10)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,11.3,12.3,14.1,15.1/rA:28O1O1NCCCCCC3C3C3C3CC3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s6;s7s9;s1s3s4;s2s3s5;s3;s13;s14;s4;s5;s6;s7;s8;s8;s9;s10;s13;s13;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9160.inp" -scrdir="/scratch/" chk=000227716-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 000227716 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 16 16 14 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 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 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 0 2 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 (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| 0.000282 0.000059 0.046928 0.014605 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.017268e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 998.0958658606 176 412 176 54 54 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 28 28 28 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 0 190.13389999999993 AuxInfo=1/0/N:15,14,9,10,13,8,6,7,4,5,11,12,3,1,2/E:(3,4)(7,8)(9,10)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,11.3,12.3,14.1,15.1/rA:28O1O1NCCCCCC3C3C3C3CC3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s6;s7s9;s1s3s4;s2s3s5;s3;s13;s14;s4;s5;s6;s7;s8;s8;s9;s10;s13;s13;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.687425 0.000000 2.360554 2.364629 0.000000 2.506101 3.688214 2.387972 0.000000 3.688455 2.504770 2.388681 1.563035 0.000000 3.255634 4.616103 3.486380 1.590203 2.469213 0.000000 4.616577 3.257179 3.488875 2.469544 1.589578 2.284071 0.000000 3.934735 3.934718 3.372688 2.426442 2.424857 1.562124 1.561843 0.000000 4.619890 5.268234 4.649427 2.480740 2.879716 1.535883 2.340444 2.377586 0.000000 5.267447 4.621366 4.650365 2.878668 2.481385 2.340355 1.535879 2.377552 1.365342 0.000000 1.255917 3.560765 1.416640 1.530745 2.458372 2.605490 3.493435 3.087356 3.881741 4.278267 0.000000 3.561485 1.254361 1.419921 2.460047 1.531477 3.492780 2.606034 3.085318 4.279374 3.883131 2.369373 0.000000 2.937460 2.946723 1.480466 3.816987 3.818566 4.807031 4.811042 4.550974 6.073366 6.075108 2.549606 2.553843 0.000000 3.443216 3.753977 2.488121 4.538754 4.618776 5.093620 5.200672 4.573578 6.485228 6.535744 3.284344 3.449203 1.519409 0.000000 4.782137 4.065334 3.534158 5.617816 5.424743 6.061372 5.802022 5.251644 7.374436 7.248621 4.513669 4.139845 2.536871 1.354964 0.000000 2.835588 4.435416 3.149393 1.101597 2.257953 2.236358 3.266613 3.397568 2.687088 3.256933 2.162368 3.251557 4.511561 5.397612 6.547060 0.000000 4.435977 2.830746 3.148912 2.257763 1.101741 3.268151 2.235653 3.396815 3.260630 2.689416 3.248617 2.161989 4.512173 5.503434 6.281895 2.485069 0.000000 3.056073 5.458114 3.958344 2.264666 3.455993 1.099020 3.342467 2.293787 2.259764 3.326082 2.844546 4.292242 5.111138 5.235235 6.279536 2.712880 4.266363 0.000000 5.458901 3.058926 3.962419 3.456453 2.264074 3.342169 1.098932 2.292778 3.326095 2.260019 4.293426 2.845095 5.118138 5.432092 5.792260 4.264919 2.711362 4.362098 0.000000 3.549854 3.546393 2.798040 2.700033 2.696587 2.254085 2.251881 1.104794 3.395578 3.394746 2.775398 2.769983 3.729827 3.542505 4.175543 3.782662 3.779225 2.733470 2.729276 0.000000 4.833807 4.834035 4.422248 3.436896 3.435440 2.225819 2.225371 1.101628 2.669019 2.669011 4.115695 4.113442 5.503520 5.316667 5.854717 4.319395 4.318913 2.701734 2.700251 1.801034 0.000000 5.181756 6.287371 5.546012 3.233403 3.832318 2.337659 3.411198 3.396388 1.093025 2.209927 4.616594 5.266105 6.966257 7.405511 8.358977 3.116143 4.056089 2.685765 4.359012 4.395070 3.543423 0.000000 6.286651 5.183930 5.547704 3.830940 3.234463 3.411087 2.337686 3.396312 2.209858 1.093016 5.264713 4.618749 6.969396 7.492968 8.138364 4.051463 3.118878 4.358905 2.686330 4.393798 3.543299 2.701835 0.000000 2.690509 3.853588 2.091493 4.127747 4.424061 5.228467 5.573082 5.261142 6.524245 6.692416 2.702951 3.339498 1.105695 2.165843 3.277917 4.611026 5.027284 5.385685 6.009438 4.509094 6.238918 7.310026 7.605073 0.000000 3.945630 2.543631 2.088012 4.446393 4.090418 5.529095 5.113802 5.130099 6.653145 6.451357 3.390707 2.625750 1.103228 2.172474 2.668923 5.110687 4.612116 5.980154 5.226801 4.346570 6.082402 7.590879 7.238150 1.805112 0.000000 3.026714 4.542890 2.870855 4.486492 4.892977 4.822522 5.372178 4.461346 6.310239 6.570245 3.188928 3.993355 2.227701 1.098956 2.134464 5.318313 5.859749 4.739188 5.758153 3.448670 5.116799 7.147668 7.597201 2.547863 3.127768 0.000000 5.419742 5.004854 4.446964 6.341838 6.225310 6.563229 6.401725 5.669539 7.901317 7.821714 5.267611 5.051920 3.537494 2.141719 1.095923 7.310648 7.148897 6.675005 6.367778 4.569349 6.102881 8.869648 8.728958 4.192361 3.761862 2.485018 0.000000 5.444909 3.744435 3.807375 6.010811 5.559066 6.594466 5.990590 5.709326 7.791392 7.494127 5.007076 4.140759 2.795451 2.144517 1.096975 6.917997 6.287667 6.959409 5.823532 4.698023 6.350892 8.816821 8.291326 3.606438 2.468628 3.119221 1.868697 0.000000 C12H13NO2 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 0 190.13389999999993 AuxInfo=1/0/N:15,14,9,10,13,8,6,7,4,5,11,12,3,1,2/E:(3,4)(7,8)(9,10)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,11.3,12.3,14.1,15.1/rA:28O1O1NCCCCCC3C3C3C3CC3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s6;s7s9;s1s3s4;s2s3s5;s3;s13;s14;s4;s5;s6;s7;s8;s8;s9;s10;s13;s13;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1247865 0.4634767 0.4105731 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= 6786 NPrTT= 34807 LenC2= 6400 LenP2D= 22124. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.80D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 175 175 175 175 175 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -669.056880059890 -668.809398831171 0.247481228719 -669.274225985872 -0.464827154701 -669.371027761127 -0.096801775255 -669.377666404044 -0.006638642918 -669.379873138713 -0.002206734669 -669.380017788230 -0.000144649517 -669.380033908425 -0.000016120195 -669.380037753011 -0.000003844586 -669.380154116630 -0.000116363619 -669.380153408968 0.000000707661 -669.380154464764 -0.000001055795 -669.380154438469 0.000000026295 -669.380154491792 -0.000000053324 -669.380154493183 -0.000000001390 -669.380154493249 -0.000000000067 -669.380154493262 -0.000000000012 -669.380154493280 -0.000000000018 -669.380154493 18 6.661158743144e+02 -3.555885659443e+03 1.222293764775e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200142. IVT= 113938 IEndB= 113938 NGot= 939524096 MDV= 818096483 LenX= 818096483 LenY= 818065066 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= 15576 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124094510. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 7.57D-15 1.15D-09 XBig12= 2.93D+02 8.41D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.57D-15 1.15D-09 XBig12= 1.23D+02 1.85D+00. 84 vectors produced by pass 2 Test12= 7.57D-15 1.15D-09 XBig12= 4.08D-01 7.76D-02. 84 vectors produced by pass 3 Test12= 7.57D-15 1.15D-09 XBig12= 1.96D-04 1.33D-03. 59 vectors produced by pass 4 Test12= 7.57D-15 1.15D-09 XBig12= 1.70D-08 1.18D-05. 5 vectors produced by pass 5 Test12= 7.57D-15 1.15D-09 XBig12= 9.90D-13 8.01D-08. 2 vectors produced by pass 6 Test12= 7.57D-15 1.15D-09 XBig12= 3.90D-16 1.54D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 402 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 150.473 -7.586 135.167 5.114 -0.100 99.643 222.346 -22.942 321.083 10.657 3.752 165.221 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1582.300S Sun Jan 7 13:03:06 2018 -18.76352 -18.76341 -14.06183 -10.02179 -10.02162 -9.94889 -9.93335 -9.93328 -9.92858 -9.92834 -9.91663 -9.91336 -9.91287 -9.90864 -9.90466 -0.98449 -0.96524 -0.88340 -0.82480 -0.74366 -0.70286 -0.67794 -0.65292 -0.63523 -0.60781 -0.55321 -0.53823 -0.51434 -0.49044 -0.48117 -0.47536 -0.46374 -0.43333 -0.42451 -0.41442 -0.39855 -0.39000 -0.37367 -0.36829 -0.36652 -0.36094 -0.34568 -0.33144 -0.32902 -0.32577 -0.32078 -0.31461 -0.30121 -0.30025 -0.25144 -0.24229 -0.23674 -0.22275 -0.21670 -0.07656 -0.04143 -0.03933 -0.02680 0.08265 0.08755 0.09494 0.09855 0.10771 0.11095 0.11223 0.11558 0.11798 0.12128 0.12812 0.12977 0.13739 0.15117 0.15964 0.16851 0.17042 0.17439 0.18410 0.19760 0.20290 0.20478 0.21263 0.23395 0.24589 0.24615 0.26026 0.27453 0.28418 0.28705 0.29275 0.29519 0.29671 0.30845 0.32267 0.33208 0.33556 0.34768 0.35609 0.36661 0.36997 0.37806 0.38532 0.39974 0.40653 0.41093 0.41711 0.42647 0.43563 0.44056 0.45023 0.45204 0.47239 0.48656 0.49546 0.50261 0.52660 0.54155 0.54634 0.55725 0.56458 0.57997 0.59274 0.60857 0.64381 0.65183 0.66920 0.69584 0.73328 0.73922 0.76313 0.80481 0.82067 0.82704 0.85800 0.86693 0.90651 0.91299 0.93825 0.95479 0.97207 1.00971 1.01905 1.03347 1.05241 1.06062 1.07688 1.10708 1.12219 1.14590 1.16847 1.18879 1.20580 1.23066 1.23615 1.30253 1.33416 1.36488 1.39218 1.47709 1.49080 1.68792 1.70839 22.34555 22.39224 22.46792 22.48232 22.56061 22.57477 22.61323 22.62800 22.64618 22.67005 22.67853 22.69868 31.48086 41.53869 41.55019 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 O O N 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 -0.208470 -0.206616 -0.156394 -0.259212 -0.266104 -0.245235 -0.242550 -0.532326 -0.219088 -0.218934 0.129476 0.141997 -0.434142 -0.021549 -0.555564 0.286737 0.286781 0.274404 0.274984 0.241430 0.258662 0.247341 0.247343 0.247136 0.237842 0.246536 0.219131 0.226383 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 O O N C C C C C C C C C C C C -0.208470 -0.206616 -0.156394 0.027525 0.020677 0.029169 0.032434 -0.032234 0.028253 0.028409 0.129476 0.141997 0.050836 0.224987 -0.110050 0.00000 -7.12780717e-01 -7.03132757e-02 1.76548883e-01 1.50473261e+02 -7.58564081e+00 1.35167342e+02 5.11359545e+00 -9.99605145e-02 9.96428889e+01 -10.4235 -0.0008 -0.0007 -0.0006 9.0766 11.7775 26.6068 44.3091 81.6771 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.1714 44.2459 81.6634 87.4686 140.3871 190.0636 200.7228 250.9402 309.8225 339.9825 381.1299 416.8282 420.9674 495.5480 508.1230 557.1949 608.5140 621.4998 674.3533 694.4345 721.8515 760.6716 786.7944 788.5084 803.8653 876.0061 887.1871 899.3675 901.9157 917.8198 927.7277 936.1142 951.0349 962.5948 999.2087 999.5049 1009.0803 1022.0865 1022.1499 1057.5704 1090.0253 1097.1279 1130.0118 1134.0146 1148.1514 1190.8350 1213.7852 1221.2901 1240.4955 1259.0691 1262.8920 1269.8401 1280.0566 1280.8851 1308.6651 1315.5799 1327.0143 1358.3451 1428.7249 1443.7789 1484.6163 1578.4032 1621.1316 1661.1338 1683.2573 3013.2473 3021.2775 3061.7840 3073.6445 3085.2018 3091.3210 3099.6007 3101.2196 3108.7763 3117.5428 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