Gaussian 09 GINC-KIMIK2035 CBGUSER 000254816 EM64L-G09RevD.01 13-Feb-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 224.17329999999987 0 1 AuxInfo=1/0/N:18,17,15,16,11,12,13,14,8,9,7,4,5,6,10,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1/rA:32O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s6;s4;s5;s1s2s5;s8;s9s11;s7;s7;s13;s14;s15s16;s2;s8;s9;s11;s12;s13;s14;s15;s16;s2;s17;s3;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3253.inp" -scrdir="/scratch/" chk=000254816.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 000254816 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 16 14 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 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 2 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 2 3 3 4 4 4 5 5 6 7 7 8 8 9 9 11 11 12 13 13 14 14 15 15 16 16 17 18 18 18 10 10 18 27 6 29 5 6 8 9 10 7 13 14 11 19 12 20 12 21 22 15 23 16 24 17 25 17 26 28 30 31 32 1.2196 1.3944 1.4764 1.0127 1.2859 1.0176 1.4038 1.4955 1.4043 1.4016 1.5028 1.4959 1.401 1.4016 1.3964 1.0915 1.3966 1.0907 1.399 1.0898 1.089 1.3978 1.0893 1.3974 1.0941 1.3989 1.0888 1.399 1.0891 1.0889 1.1091 1.1034 1.1016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 10 10 18 6 5 5 6 4 4 9 3 3 4 6 6 13 4 4 11 5 5 12 1 1 2 8 8 12 9 9 11 7 7 15 7 7 16 13 13 17 14 14 17 15 15 16 2 2 2 30 30 31 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 18 27 27 29 6 8 8 9 10 10 4 7 7 13 14 14 11 19 19 12 20 20 2 5 5 12 21 21 11 22 22 15 23 23 16 24 24 17 25 25 17 26 26 16 28 28 30 31 32 31 32 32 120.6288 121.7012 116.5971 119.0863 121.75 119.4635 118.7833 120.0711 121.2842 118.6138 118.4999 125.4163 116.0667 119.8158 119.8822 120.2857 120.2479 119.5025 120.234 120.1497 119.8117 120.0349 121.7026 124.6294 113.6411 120.151 119.8438 120.0024 119.9146 119.9908 120.0927 119.7167 120.0783 120.2048 119.7187 119.8766 120.3854 120.1043 119.8896 120.006 120.1061 119.7877 120.1059 120.0664 119.9475 119.986 110.2658 111.2789 110.254 107.6689 108.0065 109.2723 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 27 27 10 10 10 27 27 27 29 29 6 6 8 8 5 5 8 8 5 5 6 6 4 4 10 10 4 4 9 9 3 3 4 4 6 6 14 14 6 6 13 13 4 4 19 19 5 5 20 20 8 8 21 21 7 7 23 23 7 7 24 24 13 13 25 25 14 14 26 26 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 10 10 10 10 18 18 18 18 18 18 6 6 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 7 7 7 7 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 1 5 1 5 30 31 32 30 31 32 4 7 9 10 9 10 3 7 3 7 11 19 11 19 12 20 12 20 1 2 1 2 13 14 13 14 15 23 15 23 16 24 16 24 12 21 12 21 11 22 11 22 9 22 9 22 17 25 17 25 17 26 17 26 16 28 16 28 15 28 15 28 -4.9327 176.8712 -172.6841 9.1199 15.8282 -103.5792 135.0039 -175.8177 64.7749 -56.642 179.5443 -2.0254 179.0688 1.1178 -0.2689 -178.2199 -125.5821 55.842 53.76 -124.8159 -0.1532 178.4109 -179.5107 -0.9466 0.5105 -178.7922 178.5158 -0.7868 68.8502 -113.0151 -109.13 69.0048 -109.8387 68.697 68.6256 -112.8387 178.0266 -1.8005 -0.5032 179.6697 -178.1586 3.435 0.3701 -178.0362 0.3363 179.7281 -178.2172 1.1746 -0.3278 -179.8359 178.9733 -0.5348 -0.0953 179.4123 -179.4861 0.0215 0.2135 -179.6397 -179.9596 0.1872 0.0529 179.8386 178.4511 -1.7633 0.2076 -179.7231 -179.9394 0.13 -0.3415 179.5891 179.8736 -0.1958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 192 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 32 32 32 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= 9316 NPrTT= 48006 LenC2= 8648 LenP2D= 28947. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 5.41D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00313 0.00736 0.00822 0.01143 0.01159 0.01692 0.01725 0.01770 0.01917 0.02049 0.02079 0.02081 0.02090 0.02100 0.02102 0.02103 0.02107 0.02111 0.02112 0.02114 0.02121 0.02125 0.02167 0.02797 0.03357 0.03687 0.04460 0.07160 0.07627 0.14831 0.15708 0.15933 0.15983 0.15986 0.15998 0.15998 0.15999 0.16000 0.16000 0.16008 0.16029 0.16078 0.16333 0.21850 0.22004 0.22007 0.22080 0.22401 0.22719 0.23133 0.23997 0.24468 0.24920 0.25037 0.25688 0.26446 0.31228 0.32194 0.32712 0.33024 0.33316 0.33500 0.34357 0.34650 0.34729 0.34821 0.34842 0.34895 0.34920 0.34933 0.34950 0.35021 0.36564 0.41554 0.41633 0.41739 0.43436 0.43833 0.45216 0.45469 0.45515 0.45735 0.45798 0.45894 0.46058 0.46143 0.47226 0.48241 0.67511 0.87381 RFO step: Lambda=-1.46588787D-06. 1 2 3 0.00209336 0.00000237 0.00000000 0.00000157 0.00000044 0.00000044 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.40043 2.62302 2.77181 1.92945 2.48696 1.97193 2.69632 2.84231 2.67853 2.68110 2.85642 2.84160 2.68267 2.68369 2.66588 2.06797 2.66865 2.07160 2.67118 2.07002 2.07024 2.67035 2.07143 2.66364 2.07074 2.67154 2.07136 2.67623 2.07057 2.07093 2.08203 2.09082 2.08835 2.13048 2.06502 2.07926 1.95414 2.14922 2.07617 2.05754 2.08545 2.11302 2.07884 2.03880 2.16153 2.08032 2.10837 2.09623 2.07687 2.11581 2.05467 2.11269 2.11110 2.08322 2.08753 2.13947 2.13663 2.00678 2.09059 2.09377 2.09882 2.08713 2.09475 2.10112 2.10264 2.08707 2.09318 2.10334 2.08337 2.09546 2.09704 2.09107 2.09506 2.09804 2.09105 2.09401 2.08830 2.09801 2.09687 1.87511 1.94438 1.93847 1.89150 1.90806 1.90529 -0.01928 -3.13503 -3.02044 0.14698 0.17124 -1.89795 2.25718 -3.11189 1.10211 -1.02594 -3.07426 -0.00981 -3.10325 0.15564 0.01343 -3.01087 -2.46416 0.75082 0.70210 -2.36611 -0.01223 3.12402 3.10576 -0.04117 -0.00230 -3.08822 3.02431 -0.06161 0.74651 -2.42087 -2.27822 0.83758 -2.36233 0.71595 0.70040 -2.50451 3.06095 -0.05442 -0.01802 -3.13338 -3.07058 0.11947 0.00883 -3.08430 -0.00032 3.13847 -3.13641 0.00239 -0.01034 -3.13157 3.07545 -0.04579 0.01163 3.13279 -3.12716 -0.00600 0.01395 -3.12108 3.12922 -0.00581 0.00446 -3.12310 3.09726 -0.03030 -0.00047 3.13737 3.13454 -0.01080 -0.00869 3.13665 3.11884 -0.01900 -0.00011 0.00008 -0.00007 -0.00005 -0.00015 -0.00006 0.00012 0.00006 -0.00006 -0.00003 0.00001 0.00012 -0.00011 -0.00016 0.00000 -0.00006 -0.00012 -0.00004 -0.00024 -0.00003 -0.00002 -0.00002 -0.00006 -0.00007 -0.00002 -0.00010 -0.00004 -0.00015 -0.00003 -0.00004 -0.00004 -0.00001 -0.00001 0.00012 -0.00007 -0.00005 0.00012 0.00026 -0.00009 -0.00017 -0.00003 0.00026 -0.00023 -0.00021 -0.00003 0.00024 -0.00016 0.00014 0.00002 0.00004 0.00001 -0.00006 0.00005 0.00000 -0.00004 0.00007 -0.00015 0.00009 0.00003 0.00001 -0.00004 0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00003 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00011 -0.00008 0.00011 0.00008 0.00000 0.00000 -0.00006 0.00003 -0.00007 0.00002 -0.00003 -0.00002 -0.00004 -0.00003 -0.00001 -0.00003 0.00003 0.00003 0.00001 0.00004 0.00001 0.00004 0.00002 0.00004 0.00002 0.00004 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00007 -0.00002 0.00009 0.00001 0.00003 0.00005 0.00000 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00003 0.00002 0.00004 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00002 -0.00003 0.00000 -0.00003 -0.00001 -0.00009 0.00006 -0.00003 0.00000 0.00010 -0.00015 0.00007 -0.00012 0.00015 0.00018 0.00020 0.00009 0.00009 0.00000 -0.00001 -0.00003 0.00002 -0.00002 0.00001 0.00001 0.00002 0.00006 -0.00002 0.00008 0.00001 0.00005 0.00000 0.00001 0.00001 0.00001 -0.00005 0.00004 -0.00003 0.00004 0.00011 -0.00011 0.00004 0.00012 -0.00014 0.00002 0.00001 0.00045 -0.00052 -0.00011 -0.00045 0.00063 -0.00008 0.00008 0.00001 0.00011 -0.00020 0.00009 0.00006 -0.00002 -0.00004 0.00011 -0.00027 0.00012 0.00003 0.00003 -0.00006 -0.00006 0.00006 0.00000 -0.00002 -0.00007 0.00010 0.00001 -0.00002 0.00000 -0.00001 0.00007 -0.00006 -0.00003 0.00004 -0.00002 0.00004 -0.00003 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0.00402 0.00236 0.00174 0.00266 0.00220 0.00313 -0.00013 -0.00025 -0.00106 -0.00118 -0.00006 0.00045 0.00083 0.00134 -0.00019 0.00027 0.00021 0.00068 -0.00019 0.00033 -0.00041 0.00010 0.00013 -0.00038 -0.00034 -0.00085 0.00029 0.00069 0.00042 0.00081 0.00018 0.00031 -0.00034 -0.00021 0.00072 -0.00027 0.00032 -0.00066 -0.00095 0.00003 -0.00108 -0.00010 2.40032 2.62314 2.77166 1.92936 2.48669 1.97188 2.69642 2.84245 2.67836 2.68094 2.85642 2.84189 2.68242 2.68338 2.66587 2.06784 2.66842 2.07151 2.67074 2.06993 2.07019 2.67029 2.07129 2.66351 2.07068 2.67137 2.07125 2.67594 2.07050 2.07083 2.08194 2.09078 2.08833 2.13098 2.06470 2.07912 1.95478 2.14973 2.07606 2.05714 2.08540 2.11366 2.07823 2.03837 2.16163 2.08068 2.10778 2.09673 2.07702 2.11584 2.05494 2.11239 2.11117 2.08323 2.08745 2.13972 2.13628 2.00684 2.09062 2.09387 2.09869 2.08715 2.09473 2.10111 2.10251 2.08705 2.09332 2.10330 2.08330 2.09555 2.09702 2.09108 2.09506 2.09800 2.09105 2.09405 2.08836 2.09799 2.09683 1.87452 1.94402 1.93900 1.89192 1.90802 1.90534 -0.02085 -3.13494 -3.02232 0.14678 0.16744 -1.90168 2.25327 -3.11540 1.09867 -1.02956 -3.07399 -0.00905 -3.10384 0.15529 0.01307 -3.01099 -2.46370 0.75083 0.70233 -2.36633 -0.01193 3.12394 3.10629 -0.04103 -0.00200 -3.08769 3.02445 -0.06123 0.75033 -2.41871 -2.27420 0.83995 -2.36059 0.71861 0.70260 -2.50139 3.06082 -0.05467 -0.01908 -3.13457 -3.07064 0.11992 0.00966 -3.08297 -0.00052 3.13874 -3.13620 0.00307 -0.01052 -3.13124 3.07503 -0.04569 0.01176 3.13240 -3.12750 -0.00685 0.01424 -3.12039 3.12964 -0.00500 0.00464 -3.12279 3.09692 -0.03051 0.00024 3.13710 3.13486 -0.01146 -0.00965 3.13668 3.11776 -0.01910 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000259 0.000072 0.007271 0.002093 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.901914e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 2 3 3 4 4 4 5 5 6 7 7 8 8 9 9 11 11 12 13 13 14 14 15 15 16 16 17 18 18 18 10 10 18 27 6 29 5 6 8 9 10 7 13 14 11 19 12 20 12 21 22 15 23 16 24 17 25 17 26 28 30 31 32 1.2703 1.388 1.4668 1.021 1.316 1.0435 1.4268 1.5041 1.4174 1.4188 1.5116 1.5037 1.4196 1.4202 1.4107 1.0943 1.4122 1.0962 1.4135 1.0954 1.0955 1.4131 1.0962 1.4095 1.0958 1.4137 1.0961 1.4162 1.0957 1.0959 1.1018 1.1064 1.1051 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 10 10 18 6 5 5 6 4 4 9 3 3 4 6 6 13 4 4 11 5 5 12 1 1 2 8 8 12 9 9 11 7 7 15 7 7 16 13 13 17 14 14 17 15 15 16 2 2 2 30 30 31 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 18 27 27 29 6 8 8 9 10 10 4 7 7 13 14 14 11 19 19 12 20 20 2 5 5 12 21 21 11 22 22 15 23 23 16 24 24 17 25 25 17 26 26 16 28 28 30 31 32 31 32 32 122.0673 118.317 119.1329 111.9639 123.1411 118.9556 117.8885 119.4873 121.0673 119.1089 116.8147 123.8467 119.1938 120.801 120.1054 118.9961 121.227 117.724 121.0483 120.9569 119.3599 119.6068 122.5826 122.4198 114.9802 119.7821 119.9639 120.2538 119.5838 120.0206 120.3853 120.4726 119.5803 119.9301 120.5125 119.3684 120.0607 120.1514 119.8093 120.0383 120.2086 119.8084 119.9781 119.6508 120.2068 120.142 107.436 111.4049 111.0661 108.375 109.324 109.1652 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-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|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 18 18 27 27 10 10 10 27 27 27 29 29 6 6 8 8 5 5 8 8 5 5 6 6 4 4 10 10 4 4 9 9 3 3 4 4 6 6 14 14 6 6 13 13 4 4 19 19 5 5 20 20 8 8 21 21 7 7 23 23 7 7 24 24 13 13 25 25 14 14 26 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 10 10 10 10 18 18 18 18 18 18 6 6 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 7 7 7 7 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 1 5 1 5 30 31 32 30 31 32 4 7 9 10 9 10 3 7 3 7 11 19 11 19 12 20 12 20 1 2 1 2 13 14 13 14 15 23 15 23 16 24 16 24 12 21 12 21 11 22 11 22 9 22 9 22 17 25 17 25 17 26 17 26 16 28 16 28 15 28 15 -1.1045 -179.6243 -173.0587 8.4216 9.8112 -108.7444 129.327 -178.2981 63.1463 -58.7822 -176.1422 -0.5621 -177.8033 8.9173 0.7692 -172.5102 -141.1859 43.0188 40.2273 -135.5681 -0.701 178.9933 177.9467 -2.359 -0.1318 -176.9418 173.28 -3.53 42.772 -138.7056 -130.5323 47.9901 -135.3513 41.0208 40.1299 -143.498 175.3793 -3.1179 -1.0325 -179.5297 -175.9313 6.8451 0.506 -176.7176 -0.0186 179.821 -179.7028 0.1369 -0.5922 -179.4258 176.21 -2.6236 0.6662 179.4955 -179.1729 -0.3436 0.7993 -178.8247 179.2913 -0.3327 0.2556 -178.9405 177.4599 -1.7361 -0.0272 179.7579 179.5959 -0.619 -0.4981 179.7166 178.6965 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.17329999999987 AuxInfo=1/0/N:18,17,15,16,11,12,13,14,8,9,7,4,5,6,10,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1/rA:32O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s6;s4;s5;s1s2s5;s8;s9s11;s7;s7;s13;s14;s15s16;s2;s8;s9;s11;s12;s13;s14;s15;s16;s2;s17;s3;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.284509 0.000000 3.949612 5.015816 0.000000 3.183129 3.472538 2.392679 0.000000 2.414325 2.425563 3.518699 1.403800 0.000000 3.268352 3.870582 1.285861 1.495453 2.533064 0.000000 3.438461 3.464662 2.473935 2.537693 3.128864 1.495853 0.000000 4.490726 4.669168 2.984055 1.404292 2.425280 2.496149 3.634779 0.000000 3.398622 3.080542 4.704920 2.430419 1.401600 3.813468 4.456811 2.796857 0.000000 1.219591 1.394367 3.958840 2.533807 1.502827 2.971254 3.056296 3.814273 2.498091 0.000000 5.085005 5.034190 4.318718 2.428468 2.798234 3.785644 4.819180 1.396366 2.419991 4.300408 0.000000 4.643520 4.382046 5.028223 2.806475 2.425102 4.301530 5.154731 2.422708 1.396556 3.788414 1.399012 0.000000 4.593345 3.979187 3.474192 3.195624 3.816111 2.506881 1.401014 3.965470 4.938777 3.947151 5.047341 5.461869 0.000000 3.125188 3.408739 3.207705 3.560696 3.785777 2.508229 1.401608 4.826174 5.151360 3.124034 5.951562 6.088252 2.430629 0.000000 5.322267 4.394676 4.705711 4.497796 4.889564 3.789428 2.420377 5.322971 5.971040 4.718041 6.322102 6.607291 1.397800 2.800790 0.000000 4.124559 3.884724 4.513495 4.762448 4.864359 3.790119 2.420590 5.989245 6.145698 4.054566 7.061940 7.130799 2.800931 1.397423 2.423861 0.000000 5.128382 4.354230 5.127428 5.144653 5.335521 4.289450 2.793986 6.197223 6.508131 4.764963 7.222758 7.360264 2.423324 2.423026 1.398946 1.398953 0.000000 2.798915 1.476407 5.935523 4.783871 3.815781 4.881807 4.199373 6.062136 4.486848 2.494332 6.498687 5.826000 4.731726 3.651719 4.782347 3.717808 4.313859 0.000000 5.262685 5.558471 2.813678 2.161762 3.412750 2.686278 3.860313 1.091536 3.888122 4.692226 2.162462 3.413057 4.087332 5.127151 5.467543 6.280546 6.423101 6.893963 0.000000 3.519710 2.993833 5.612169 3.417381 2.161999 4.692263 5.169854 3.887486 1.090732 2.689586 3.409172 2.159848 5.664699 5.662070 6.546706 6.542289 6.945140 4.234221 4.978616 0.000000 6.154878 6.097029 5.030909 3.414756 3.888049 4.652246 5.718277 2.156888 3.407754 5.390121 1.089827 2.160960 5.829447 6.919011 7.105763 8.020461 8.103255 7.567313 2.488405 4.309491 0.000000 5.497717 5.121623 6.091133 3.895494 3.411796 5.390486 6.216104 3.409488 2.157972 4.655184 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1.17438 0.81412 0.75589 0.51764 0.89075 0.92850 0.80274 0.08103 0.09989 0.17034 1.17439 0.81412 0.75589 0.51926 0.90397 0.91017 0.80714 0.17273 -0.02357 0.20230 1.17436 0.81397 0.75103 0.55181 0.88028 0.89858 0.85014 0.12015 0.22424 0.14155 1.17437 0.81397 0.75349 0.54200 0.87122 0.88616 0.86843 0.08138 0.13089 0.24512 1.17439 0.81411 0.75541 0.50994 0.87114 0.88492 0.86539 0.07553 0.07971 0.19547 1.17438 0.81409 0.75397 0.52251 0.87337 0.89667 0.85361 0.10040 0.18639 0.08565 1.17439 0.81413 0.75508 0.52440 0.88332 0.87815 0.85889 0.18288 0.04768 0.13059 1.17423 0.81444 0.72955 0.70890 0.89588 0.82450 0.97012 0.16412 0.12379 0.22213 0.51502 0.21716 0.51717 0.22282 0.51834 0.24590 0.51864 0.24570 0.51825 0.23387 0.51259 0.19306 0.51910 0.24747 0.51915 0.23883 0.49790 0.18968 0.51909 0.24579 0.50987 0.24900 0.50136 0.22851 0.51207 0.24340 0.51320 0.26365 -1.8094 -0.4242 -4.8385 5.1832 -94.2270 -99.2333 -106.0877 -5.9331 -5.8292 -3.4907 5.6223 0.6161 -6.2384 -5.9331 -5.8292 -3.4907 28.6063 -8.7001 -14.3175 0.7126 -0.4588 -27.5747 -17.5515 7.7967 -18.8796 -3.7624 -2844.2487 -1546.8047 -802.3237 133.0629 -15.0687 165.3289 110.8962 -55.1655 147.8121 -716.5127 -611.7980 -415.9936 66.0709 -14.9827 109.8544 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.17329999999987 AuxInfo=1/0/N:18,17,15,16,11,12,13,14,8,9,7,4,5,6,10,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1/rA:32O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s6;s4;s5;s1s2s5;s8;s9s11;s7;s7;s13;s14;s15s16;s2;s8;s9;s11;s12;s13;s14;s15;s16;s2;s17;s3;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.332208 0.000000 3.914138 5.407015 0.000000 3.049223 3.663223 2.404188 0.000000 2.440716 2.446126 3.643548 1.426830 0.000000 3.042821 4.190279 1.316045 1.504084 2.577720 0.000000 3.041199 3.874103 2.489492 2.594183 3.156444 1.503712 0.000000 4.390312 4.844710 2.885127 1.417418 2.450133 2.503151 3.748939 0.000000 3.567101 2.967245 4.808701 2.457981 1.418778 3.861014 4.515487 2.811467 0.000000 1.270254 1.388043 4.154727 2.558627 1.511553 3.035850 3.058241 3.842990 2.526708 0.000000 5.102636 5.128483 4.267409 2.464247 2.839907 3.816233 4.948997 1.410724 2.441993 4.345522 0.000000 4.772357 4.351176 5.067094 2.847697 2.463425 4.349911 5.261340 2.443183 1.412188 3.832074 1.413526 0.000000 3.764210 3.711710 3.655279 3.090229 3.382956 2.542164 1.419608 4.103134 4.526911 3.354280 5.089573 5.265620 0.000000 3.308892 4.536766 3.061811 3.811500 4.267524 2.533825 1.420150 4.998885 5.675501 3.773628 6.242578 6.528067 2.446769 0.000000 4.567470 4.274436 4.851637 4.479627 4.599019 3.838425 2.459010 5.510119 5.690319 4.255212 6.448882 6.525181 1.413090 2.824831 0.000000 4.190476 4.998149 4.420967 5.000124 5.276950 3.830242 2.456890 6.203040 6.633680 4.584020 7.388976 7.575084 2.824117 1.409537 2.446456 0.000000 4.753068 4.888423 5.165141 5.276232 5.421582 4.344874 2.843151 6.421636 6.647033 4.798006 7.482973 7.580346 2.449950 2.449731 1.413715 1.416201 0.000000 2.856137 1.466778 6.380831 4.962028 3.833676 5.218257 4.628410 6.228499 4.383151 2.497985 6.579285 5.783759 4.486327 4.904254 4.659427 5.052586 4.942201 0.000000 5.089324 5.773209 2.587510 2.156341 3.430104 2.655081 3.962103 1.094322 3.905538 4.708682 2.186351 3.442680 4.423027 5.119541 5.804447 6.350033 6.643007 7.106655 0.000000 3.786949 2.729599 5.752460 3.448691 2.177111 4.749800 5.220416 3.906626 1.096243 2.717130 3.433475 2.173864 5.144232 6.275047 6.149519 7.114420 7.066589 3.992650 5.000466 0.000000 6.169560 6.202828 4.935281 3.452622 3.935268 4.678546 5.863513 2.175705 3.437570 5.440033 1.095408 2.181335 5.983053 7.158250 7.334755 8.318109 8.400180 7.658547 2.522266 4.341820 0.000000 5.677199 5.034086 6.135897 3.943187 3.453226 5.445359 6.329938 3.438979 2.177728 4.701289 2.182838 1.095525 6.250171 7.598307 7.455806 8.611484 8.555446 6.412526 4.355181 2.502267 2.519563 0.000000 4.149802 3.716505 3.904025 2.805179 3.070319 2.752244 2.180173 3.568959 3.966222 3.439400 4.368560 4.534891 1.096152 3.440597 2.178086 3.920222 3.442177 4.736535 3.972806 4.634423 5.209688 5.459389 0.000000 3.336729 5.042815 2.872360 4.074059 4.600628 2.737009 2.178064 5.213523 6.014649 4.094482 6.493514 6.835086 3.438175 1.095791 3.919919 2.175992 3.442493 5.369978 5.261075 6.626745 7.382782 7.912232 4.344229 0.000000 5.390266 4.662157 5.770101 5.148136 5.158283 4.715664 3.449576 6.058879 6.063610 4.893835 6.846458 6.845626 2.176754 3.920903 1.096114 3.441294 2.179780 5.018968 6.390323 6.446451 7.683956 7.685105 2.504908 5.016026 0.000000 4.799335 5.784538 5.124173 5.936758 6.196951 4.705240 3.447289 7.151823 7.569113 5.381538 8.365063 8.548495 3.919654 2.173203 3.440022 1.095696 2.181026 5.632312 7.259098 8.006520 9.295827 9.588483 5.015794 2.503276 4.348063 0.000000 3.224718 1.021019 5.791742 3.792859 2.559748 4.523494 4.242618 4.785554 2.726565 2.076934 4.879507 4.003176 3.785546 5.108321 4.347611 5.529319 5.200527 2.156872 5.755248 2.418952 5.901126 4.578147 3.522356 5.730932 4.523971 6.404301 0.000000 5.662501 5.626888 6.235616 6.348077 6.419818 5.440499 3.939036 7.485755 7.595488 5.711586 8.512643 8.560134 3.443738 3.442407 2.181402 2.182946 1.095888 5.470370 7.707379 7.938736 9.425273 9.502898 4.348160 4.347504 2.513794 2.514047 5.905400 0.000000 4.364355 5.953614 1.043499 3.319365 4.479695 1.961670 2.559372 3.872945 5.731317 4.762869 5.272868 6.066448 3.791471 2.697540 4.772238 3.960509 4.844920 6.768206 3.484597 6.634686 5.917553 7.144468 4.258380 2.385152 5.748181 4.531260 6.398909 5.856733 0.000000 2.376052 2.081774 6.130250 5.038079 4.037670 5.103739 4.555958 6.374647 4.768846 2.544048 6.858465 6.169826 4.729215 4.578367 4.941519 4.786179 4.970636 1.101763 7.186135 4.475401 7.950359 6.870438 5.153687 4.847597 5.491021 5.216534 3.006117 5.528915 6.443383 0.000000 3.507302 2.135447 6.670037 5.400583 4.425503 5.472803 4.601675 6.687198 5.077046 3.165832 7.132894 6.430705 4.237749 4.776745 4.083089 4.630353 4.291530 1.106412 7.494485 4.781245 8.203470 7.094160 4.582615 5.395979 4.321107 5.187750 2.575315 4.657749 6.937111 1.790692 0.000000 3.701688 2.130254 7.338318 5.752507 4.487778 6.179851 5.689416 6.927496 4.738249 3.278631 7.090740 6.119557 5.493639 6.003995 5.653329 6.139872 5.977698 1.105107 7.875999 4.104618 8.139848 6.586814 5.629455 6.435343 5.897696 6.683499 2.545618 6.432556 7.787373 1.800264 1.802282 0.000000 0.6142097 0.3611536 0.2791109 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= 204 204 204 204 204 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 9316 NPrTT= 48006 LenC2= 8617 LenP2D= 28648. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 5.74D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 206 206 206 206 206 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -763.388585223064 -763.345769147470 0.042816075593 -763.577217155783 -0.231448008312 -763.558910935844 0.018306219938 -763.668668657466 -0.109757721622 -763.693099010282 -0.024430352815 -763.694234040314 -0.001135030032 -763.694563738082 -0.000329697768 -763.694573745962 -0.000010007881 -763.694738009553 -0.000164263590 -763.694737371398 0.000000638154 -763.694738887739 -0.000001516341 -763.694739109614 -0.000000221874 -763.694739138303 -0.000000028689 -763.694739141506 -0.000000003203 -763.694739141622 -0.000000000116 -763.694739141658 -0.000000000036 -763.694739141668 -0.000000000010 -763.694739142 18 7.606307090243e+02 -4.298150580258e+03 1.513704896529e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 939524096 MDV= 703135479 LenX= 703135479 LenY= 703091774 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.11885381e-01 -1.66905559e-01 -1.90361557e+00 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 8 7 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 1 -0.006678135 0.033468856 0.061211147 -0.006620549 0.013913523 0.005788200 0.024469403 -0.010630630 0.018564603 -0.003716406 -0.007608203 0.009229608 -0.004522862 0.006843811 -0.004944795 -0.003682857 0.006422363 -0.014523711 0.006847373 0.000011674 0.008929666 -0.001625393 -0.006349351 0.005103924 0.002447313 0.006352246 -0.004881934 0.004744539 -0.025624721 -0.059620998 0.006024004 -0.009767595 -0.000736763 0.010023764 -0.000613855 -0.004890557 0.003224450 -0.006131130 -0.004866425 -0.001318598 0.007016932 0.010004216 -0.003201538 -0.006584619 -0.007517102 -0.004760917 0.007908830 0.003346174 -0.009624257 0.003620262 -0.005744027 0.002500957 0.002627718 0.001234025 -0.002009208 -0.000730755 0.001431278 0.000748753 0.003030421 -0.001052917 0.002124594 -0.003342239 -0.000449227 0.003955007 -0.000086577 -0.002066735 0.002471386 -0.003701539 -0.001154092 0.000479028 -0.000393353 0.000400311 -0.001977850 -0.002837945 -0.003472411 -0.002095179 0.003951260 0.001068449 0.003430752 -0.007677586 -0.002961775 -0.003935062 0.001383636 -0.002528431 -0.018738883 0.001646215 0.000845901 0.002344985 -0.006213958 -0.002621126 -0.001502745 -0.000922340 -0.000748604 0.000174128 0.001018647 -0.002375873 0.061211147 0.011516246 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -763.710571415645 -763.710861744637 -0.000290328992 -763.710852913063 0.000008831574 -763.710864085189 -0.000011172126 -763.710948865336 -0.000084780147 -763.710947783354 0.000001081981 -763.710949387139 -0.000001603785 -763.710949389852 -0.000000002713 -763.710949477448 -0.000000087596 -763.710949480116 -0.000000002668 -763.710949480194 -0.000000000078 -763.710949480245 -0.000000000051 -763.710949480266 -0.000000000021 -763.710949480 13 7.598204566676e+02 -4.258525870726e+03 1.494471531721e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 939524096 MDV= 703135479 LenX= 703135479 LenY= 703091774 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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-0.00076 0.00761 0.02777 0.00722 0.01667 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 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 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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|31 H 1S|2S|32 H 1S|2S 1.13252 0.85916 0.97211 0.87216 1.07681 1.18676 1.11127 0.36524 0.38838 0.29383 1.15917 0.83118 0.82396 0.70876 1.12934 1.00772 0.96968 0.42066 0.18985 0.14003 1.15990 0.83025 0.89452 0.82317 1.06749 0.86598 0.95268 0.18545 0.31665 0.19066 1.17437 0.81377 0.75429 0.45680 0.87850 0.89687 0.82055 -0.02199 -0.11113 0.03690 1.17435 0.81376 0.75202 0.48298 0.88814 0.87858 0.83619 -0.01931 -0.06643 0.11630 1.17449 0.81373 0.77380 0.41176 0.90232 0.75596 0.87247 0.15741 0.23183 0.04246 1.17438 0.81383 0.75284 0.45607 0.87503 0.81558 0.90614 -0.02707 0.07858 -0.21574 1.17441 0.81397 0.75639 0.56343 0.87475 0.90817 0.82306 0.07551 0.19581 0.19964 1.17438 0.81401 0.75121 0.55404 0.88106 0.90947 0.82354 0.06771 0.18720 0.23265 1.17452 0.81387 0.78597 0.29331 0.78526 0.86485 0.84005 0.14756 0.13595 0.01426 1.17442 0.81413 0.75591 0.53198 0.88579 0.90113 0.81723 0.09860 0.11846 0.13396 1.17442 0.81413 0.75585 0.53439 0.89592 0.88206 0.82436 0.16685 0.01698 0.17177 1.17439 0.81398 0.75160 0.57080 0.90540 0.80497 0.89957 0.13299 0.24277 0.11732 1.17439 0.81401 0.75312 0.55162 0.88638 0.79811 0.92372 0.06656 0.17159 0.23334 1.17441 0.81414 0.75494 0.52196 0.88766 0.79683 0.92024 0.01115 0.18125 0.16335 1.17441 0.81413 0.75455 0.53306 0.89864 0.80290 0.90317 0.11740 0.22286 0.01734 1.17443 0.81415 0.75569 0.53949 0.90420 0.79326 0.90149 0.14532 0.18272 0.03174 1.17423 0.81445 0.73139 0.69890 0.90448 0.80846 0.98056 0.16749 0.11125 0.22185 0.51129 0.21098 0.51545 0.23279 0.51524 0.25052 0.51548 0.25207 0.51555 0.23546 0.51436 0.23206 0.51608 0.25714 0.51584 0.25518 0.49552 0.19091 0.51578 0.25492 0.50467 0.26486 0.50288 0.22085 0.51034 0.25885 0.51148 0.26584 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O N 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 H -0.258242 -0.380343 -0.286748 0.301080 0.143427 -0.136221 0.370359 -0.385134 -0.395254 0.144394 -0.231609 -0.236746 -0.413797 -0.372849 -0.225935 -0.238452 -0.242495 -0.613045 0.277732 0.251761 0.234236 0.232452 0.248993 0.253579 0.226777 0.228973 0.313566 0.229306 0.230467 0.276266 0.230814 0.222687 0.00000 -3.03434100e-01 2.99631112e-02 -2.06272849e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7713 0.0762 -5.2429 5.2999 -91.1613 -102.7249 -101.4317 -5.4803 -7.8057 -5.0541 7.2780 -4.2856 -2.9924 -5.4803 -7.8057 -5.0541 25.8525 6.0291 -27.0116 22.3521 2.3076 -16.2333 -13.5631 18.6616 -19.4945 -5.6680 -2936.6352 -1443.9793 -997.0335 93.8499 51.7229 199.6828 179.5205 43.1564 250.0956 -752.4184 -647.8132 -418.4869 94.0706 26.3457 109.3950 0 -763.7109495 4.41E-9 7.617E-5 5.4110152,-3.1862175,-2.2247977,-4.0744707,-5.8033136,-3.7575955 C01 [X(C15H14N2O1)] -0.3034341 0.0299631 -2.0627285 @ 0.000194203 -0.000047929 -0.000029587 -0.000116492 0.000134480 0.000027328 -0.000054312 0.000097059 -0.000160946 0.000082897 -0.000066486 0.000092943 -0.000002093 -0.000020824 0.000100760 0.000065932 -0.000156335 -0.000010350 -0.000369954 0.000067002 0.000141591 -0.000111801 0.000032966 0.000010183 0.000018582 -0.000014852 0.000008073 -0.000060524 0.000017042 -0.000094673 0.000091711 0.000155329 -0.000056013 -0.000106586 -0.000094378 0.000063363 0.000109286 -0.000045937 0.000039604 0.000014177 -0.000067537 -0.000132871 -0.000037395 0.000087224 0.000005239 0.000003193 -0.000035414 -0.000087792 0.000048385 -0.000062208 0.000101067 0.000029906 0.000026809 -0.000089765 0.000052367 0.000030093 -0.000044938 0.000013524 -0.000028473 0.000034902 -0.000010424 0.000031665 -0.000043608 -0.000004389 0.000014334 0.000023094 -0.000019739 0.000058239 0.000037276 0.000021263 0.000024285 -0.000035990 -0.000009683 -0.000010707 0.000048043 0.000026084 -0.000001700 -0.000018974 -0.000030309 0.000011874 0.000043498 0.000035896 -0.000005125 0.000018424 0.000079122 -0.000059305 0.000012710 0.000041470 -0.000072500 -0.000004319 0.000040097 -0.000046493 -0.000042244 -0.000034394 0.000047801 0.000043969 224.17329999999987 AuxInfo=1/0/N:18,17,15,16,11,12,13,14,8,9,7,4,5,6,10,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1/rA:32O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s6;s4;s5;s1s2s5;s8;s9s11;s7;s7;s13;s14;s15s16;s2;s8;s9;s11;s12;s13;s14;s15;s16;s2;s17;s3;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000254816 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C15H14N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.17329999999987 0 1 AuxInfo=1/0/N:18,17,15,16,11,12,13,14,8,9,7,4,5,6,10,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1/rA:32O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s6;s4;s5;s1s2s5;s8;s9s11;s7;s7;s13;s14;s15s16;s2;s8;s9;s11;s12;s13;s14;s15;s16;s2;s17;s3;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3853.inp" -scrdir="/scratch/" chk=000254816-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 000254816 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 16 14 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 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 2 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000350 0.000079 0.144042 0.030491 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.582260e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1240.5229263291 208 488 208 63 63 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 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.17329999999987 AuxInfo=1/0/N:18,17,15,16,11,12,13,14,8,9,7,4,5,6,10,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1/rA:32O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s6;s4;s5;s1s2s5;s8;s9s11;s7;s7;s13;s14;s15s16;s2;s8;s9;s11;s12;s13;s14;s15;s16;s2;s17;s3;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.332207 0.000000 3.914139 5.407015 0.000000 3.049223 3.663223 2.404187 0.000000 2.440716 2.446126 3.643548 1.426830 0.000000 3.042822 4.190279 1.316045 1.504083 2.577720 0.000000 3.041199 3.874102 2.489493 2.594183 3.156444 1.503713 0.000000 4.390312 4.844710 2.885127 1.417419 2.450133 2.503150 3.748939 0.000000 3.567101 2.967245 4.808701 2.457981 1.418778 3.861013 4.515487 2.811467 0.000000 1.270254 1.388042 4.154728 2.558627 1.511553 3.035851 3.058241 3.842991 2.526708 0.000000 5.102636 5.128483 4.267409 2.464247 2.839907 3.816233 4.948997 1.410724 2.441993 4.345522 0.000000 4.772357 4.351176 5.067094 2.847698 2.463426 4.349911 5.261340 2.443183 1.412188 3.832074 1.413526 0.000000 3.764211 3.711710 3.655279 3.090230 3.382957 2.542164 1.419608 4.103134 4.526911 3.354280 5.089573 5.265620 0.000000 3.308892 4.536765 3.061811 3.811499 4.267524 2.533825 1.420149 4.998885 5.675501 3.773628 6.242578 6.528067 2.446769 0.000000 4.567470 4.274436 4.851637 4.479627 4.599019 3.838425 2.459010 5.510118 5.690319 4.255212 6.448882 6.525181 1.413089 2.824830 0.000000 4.190477 4.998149 4.420967 5.000124 5.276950 3.830242 2.456889 6.203040 6.633680 4.584021 7.388976 7.575084 2.824117 1.409537 2.446456 0.000000 4.753068 4.888423 5.165141 5.276231 5.421582 4.344873 2.843150 6.421636 6.647033 4.798006 7.482972 7.580346 2.449949 2.449730 1.413715 1.416201 0.000000 2.856137 1.466779 6.380832 4.962028 3.833677 5.218258 4.628410 6.228499 4.383151 2.497985 6.579286 5.783760 4.486327 4.904254 4.659428 5.052586 4.942201 0.000000 5.089324 5.773209 2.587510 2.156342 3.430104 2.655080 3.962104 1.094322 3.905538 4.708683 2.186352 3.442681 4.423027 5.119540 5.804446 6.350033 6.643007 7.106655 0.000000 3.786948 2.729598 5.752460 3.448691 2.177111 4.749799 5.220415 3.906626 1.096243 2.717129 3.433475 2.173864 5.144231 6.275046 6.149519 7.114420 7.066588 3.992650 5.000467 0.000000 6.169560 6.202828 4.935281 3.452622 3.935269 4.678546 5.863513 2.175706 3.437570 5.440034 1.095408 2.181336 5.983054 7.158250 7.334755 8.318109 8.400180 7.658547 2.522266 4.341820 0.000000 5.677199 5.034085 6.135897 3.943188 3.453226 5.445359 6.329938 3.438980 2.177728 4.701289 2.182839 1.095525 6.250171 7.598307 7.455806 8.611484 8.555446 6.412526 4.355182 2.502267 2.519563 0.000000 4.149802 3.716505 3.904025 2.805179 3.070320 2.752245 2.180173 3.568960 3.966222 3.439400 4.368561 4.534892 1.096152 3.440596 2.178085 3.920221 3.442176 4.736535 3.972807 4.634423 5.209689 5.459390 0.000000 3.336730 5.042814 2.872360 4.074059 4.600628 2.737009 2.178064 5.213523 6.014649 4.094482 6.493514 6.835086 3.438175 1.095791 3.919919 2.175992 3.442493 5.369978 5.261075 6.626744 7.382783 7.912232 4.344229 0.000000 5.390266 4.662157 5.770101 5.148136 5.158283 4.715664 3.449576 6.058880 6.063610 4.893834 6.846458 6.845626 2.176754 3.920903 1.096115 3.441295 2.179780 5.018968 6.390323 6.446451 7.683956 7.685105 2.504907 5.016026 0.000000 4.799336 5.784538 5.124173 5.936758 6.196952 4.705240 3.447288 7.151823 7.569113 5.381539 8.365063 8.548495 3.919653 2.173204 3.440021 1.095696 2.181026 5.632312 7.259098 8.006519 9.295828 9.588483 5.015793 2.503276 4.348063 0.000000 3.224718 1.021019 5.791742 3.792859 2.559748 4.523494 4.242618 4.785554 2.726566 2.076934 4.879508 4.003177 3.785546 5.108320 4.347611 5.529319 5.200526 2.156873 5.755248 2.418952 5.901126 4.578147 3.522355 5.730932 4.523970 6.404301 0.000000 5.662501 5.626888 6.235616 6.348077 6.419818 5.440499 3.939036 7.485755 7.595488 5.711586 8.512643 8.560134 3.443738 3.442407 2.181402 2.182946 1.095888 5.470370 7.707379 7.938736 9.425273 9.502898 4.348159 4.347504 2.513795 2.514046 5.905400 0.000000 4.364355 5.953613 1.043499 3.319365 4.479695 1.961670 2.559373 3.872945 5.731317 4.762869 5.272867 6.066448 3.791472 2.697540 4.772238 3.960509 4.844920 6.768207 3.484596 6.634685 5.917553 7.144468 4.258381 2.385152 5.748181 4.531261 6.398909 5.856733 0.000000 2.376052 2.081774 6.130250 5.038079 4.037671 5.103740 4.555958 6.374647 4.768846 2.544048 6.858465 6.169826 4.729215 4.578367 4.941519 4.786179 4.970636 1.101763 7.186136 4.475401 7.950359 6.870439 5.153687 4.847597 5.491021 5.216534 3.006117 5.528914 6.443383 0.000000 3.507302 2.135448 6.670037 5.400583 4.425503 5.472803 4.601674 6.687199 5.077046 3.165832 7.132894 6.430705 4.237749 4.776744 4.083089 4.630353 4.291530 1.106412 7.494485 4.781245 8.203470 7.094160 4.582614 5.395978 4.321107 5.187749 2.575315 4.657749 6.937111 1.790691 0.000000 3.701687 2.130255 7.338319 5.752508 4.487778 6.179851 5.689416 6.927497 4.738249 3.278631 7.090741 6.119557 5.493640 6.003995 5.653330 6.139873 5.977699 1.105107 7.876000 4.104617 8.139848 6.586813 5.629455 6.435343 5.897696 6.683499 2.545619 6.432556 7.787373 1.800264 1.802282 0.000000 C15H14N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.17329999999987 AuxInfo=1/0/N:18,17,15,16,11,12,13,14,8,9,7,4,5,6,10,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1/rA:32O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s6;s4;s5;s1s2s5;s8;s9s11;s7;s7;s13;s14;s15s16;s2;s8;s9;s11;s12;s13;s14;s15;s16;s2;s17;s3;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6142096 0.3611536 0.2791109 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= 9316 NPrTT= 48006 LenC2= 8617 LenP2D= 28648. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 5.74D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 206 206 206 206 206 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -763.412628006513 -763.282242968813 0.130385037700 -763.575463053950 -0.293220085137 -763.602044383038 -0.026581329088 -763.694551135539 -0.092506752500 -763.708440608748 -0.013889473209 -763.710623424244 -0.002182815496 -763.710900481558 -0.000277057314 -763.710929893260 -0.000029411702 -763.710932202645 -0.000002309385 -763.710913008194 0.000019194450 -763.710913311714 -0.000000303520 -763.710913230723 0.000000080992 -763.710913462023 -0.000000231300 -763.710913468866 -0.000000006843 -763.710913469298 -0.000000000432 -763.710913469371 -0.000000000073 -763.710913469413 -0.000000000042 -763.710913469407 0.000000000007 -763.710913469 19 7.598206814917e+02 -4.258526530119e+03 1.494472008828e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953522. IVT= 151246 IEndB= 151246 NGot= 939524096 MDV= 703135135 LenX= 703135135 LenY= 703091430 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= 21736 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240811775. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 9.23D-15 1.01D-09 XBig12= 4.29D+02 8.48D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.23D-15 1.01D-09 XBig12= 9.32D+01 1.86D+00. 96 vectors produced by pass 2 Test12= 9.23D-15 1.01D-09 XBig12= 3.73D-01 5.56D-02. 96 vectors produced by pass 3 Test12= 9.23D-15 1.01D-09 XBig12= 1.25D-04 9.79D-04. 75 vectors produced by pass 4 Test12= 9.23D-15 1.01D-09 XBig12= 2.16D-08 1.73D-05. 10 vectors produced by pass 5 Test12= 9.23D-15 1.01D-09 XBig12= 3.20D-12 1.28D-07. 3 vectors produced by pass 6 Test12= 9.23D-15 1.01D-09 XBig12= 1.24D-15 2.99D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 472 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 224.978 14.347 166.417 -15.229 21.670 132.592 400.388 31.503 328.083 -49.347 81.829 296.068 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2413.800S 2018-02-13T22:38:28.000+01:00 -18.73017 -14.03001 -13.98308 -10.00107 -9.95491 -9.92849 -9.92710 -9.92549 -9.92111 -9.91973 -9.91838 -9.91576 -9.91318 -9.91291 -9.91264 -9.91117 -9.91113 -9.91007 -0.94321 -0.84285 -0.83458 -0.78576 -0.77714 -0.70397 -0.69378 -0.68292 -0.67904 -0.64444 -0.59138 -0.57045 -0.55198 -0.54678 -0.53292 -0.51259 -0.48542 -0.46995 -0.44115 -0.43127 -0.42020 -0.41454 -0.40832 -0.40036 -0.39128 -0.38809 -0.37900 -0.37609 -0.36200 -0.34818 -0.34153 -0.33633 -0.32648 -0.31982 -0.31463 -0.31087 -0.30467 -0.28495 -0.23814 -0.23584 -0.23292 -0.22335 -0.21482 -0.20335 -0.19998 -0.08293 -0.06115 -0.04994 -0.04000 -0.00696 0.00783 0.05563 0.08523 0.08687 0.09324 0.10068 0.10562 0.11663 0.12390 0.12723 0.13020 0.13612 0.13872 0.14477 0.14610 0.15815 0.16790 0.17327 0.18564 0.19566 0.19644 0.20721 0.21326 0.21463 0.22486 0.24269 0.24781 0.25241 0.26103 0.26666 0.27726 0.28059 0.28502 0.28922 0.29636 0.30952 0.31679 0.32606 0.33288 0.34095 0.35033 0.35670 0.35765 0.36034 0.36708 0.37064 0.37788 0.38066 0.38558 0.38999 0.39870 0.40455 0.41331 0.41580 0.42914 0.43422 0.44191 0.44405 0.45082 0.45860 0.47055 0.47884 0.49193 0.50155 0.50546 0.52092 0.53680 0.55415 0.56197 0.58104 0.58950 0.59711 0.61172 0.61464 0.61949 0.62414 0.63224 0.64783 0.65650 0.66988 0.68174 0.70851 0.71604 0.72977 0.75914 0.78894 0.81209 0.83787 0.86525 0.87806 0.89224 0.89967 0.91630 0.92392 0.93340 0.93909 0.95833 0.96811 0.97621 1.00269 1.02262 1.03652 1.04142 1.07090 1.08298 1.10200 1.12007 1.12759 1.13281 1.15426 1.17557 1.19412 1.21348 1.24869 1.27393 1.30413 1.35193 1.38572 1.44046 1.47301 1.50006 1.76097 22.26849 22.40927 22.51615 22.54449 22.55206 22.55797 22.57332 22.59118 22.63171 22.66021 22.67350 22.69341 22.70779 22.77354 22.78363 31.47917 31.52779 41.58593 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O N 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 H -0.258254 -0.380382 -0.286797 0.301141 0.143542 -0.136189 0.370728 -0.385151 -0.395372 0.144432 -0.231588 -0.236752 -0.413952 -0.373016 -0.226027 -0.238465 -0.242494 -0.613171 0.277729 0.251754 0.234238 0.232461 0.249006 0.253616 0.226820 0.228969 0.313547 0.229304 0.230460 0.276300 0.230835 0.222726 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O N N C C C C C C C C C C C C C C C -0.258254 -0.066835 -0.056337 0.301141 0.143542 -0.136189 0.370728 -0.107421 -0.143618 0.144432 0.002649 -0.004291 -0.164946 -0.119400 0.000793 -0.009495 -0.013190 0.116690 0.00000 2.44025640e-01 1.14546605e+00 1.72547851e+00 2.24978093e+02 1.43470382e+01 1.66416952e+02 -1.52292397e+01 2.16702018e+01 1.32591897e+02 -12.2614 -8.5582 -0.0007 -0.0002 0.0002 4.7793 18.9549 41.5518 56.9285 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.2611 41.4054 56.8428 78.6860 96.7273 99.6071 111.2676 141.9793 187.6774 202.4694 244.7949 269.9549 295.5763 337.3205 371.5687 387.5422 402.0795 425.7657 459.1259 544.9227 569.4311 578.7758 613.7358 622.1631 648.6963 672.4735 699.1613 706.0043 720.4189 767.9742 780.4542 793.6875 811.3735 853.3834 878.8417 887.5410 904.0911 933.9745 965.1890 978.0587 988.7638 989.8633 996.5657 997.1934 1025.6762 1042.6387 1083.4899 1096.3650 1119.1522 1135.8437 1156.1611 1160.2747 1171.6107 1172.6280 1176.1700 1190.7141 1255.0559 1272.5539 1315.8067 1343.2345 1373.2949 1378.7213 1415.8266 1429.6422 1434.4654 1449.0861 1471.0360 1481.0855 1486.6200 1511.6740 1556.8921 1576.8526 1588.6076 1595.3877 1605.5884 1608.5446 2977.5693 3058.4792 3109.7427 3121.2794 3125.2410 3128.9005 3138.7084 3139.5250 3148.7238 3155.1026 3164.0947 3169.3756 3298.1000 3556.6978 3.2747 4.1413 3.9643 3.2963 1.8063 2.5543 4.3169 4.2112 4.5429 4.6620 5.0045 4.9928 4.2111 5.7189 4.8476 4.5749 2.8225 3.8756 4.5266 4.1388 1.3552 2.6724 6.4200 5.2670 5.1495 5.1065 2.1384 2.8378 4.4352 1.8841 1.9872 2.5635 3.7975 1.2543 3.0025 1.2820 1.5024 1.4931 1.4442 1.4651 4.2594 4.4789 1.3508 1.3586 2.2878 2.2836 1.5872 2.4301 1.3063 1.6713 2.2557 2.4205 1.6655 1.0565 1.1145 1.1203 1.8431 1.8388 1.3741 2.1837 10.3618 8.2092 1.2171 2.1686 2.2894 1.3558 2.1101 2.2530 1.1167 1.5072 7.0531 6.7562 6.3446 7.1082 6.5613 6.0798 1.0353 1.1017 1.0983 1.0849 1.0862 1.0872 1.0899 1.0922 1.0966 1.0946 1.1015 1.0993 1.0750 1.0776 0.0006 0.0042 0.0075 0.0120 0.0100 0.0149 0.0315 0.0500 0.0943 0.1126 0.1767 0.2144 0.2168 0.3834 0.3943 0.4048 0.2688 0.4139 0.5622 0.7241 0.2589 0.5274 1.4248 1.2012 1.2767 1.3606 0.6159 0.8334 1.3562 0.6547 0.7132 0.9514 1.4730 0.5382 1.3663 0.5950 0.7235 0.7674 0.7927 0.8257 2.4535 2.5857 0.7904 0.7960 1.4181 1.4626 1.0978 1.7210 0.9640 1.2704 1.7765 1.9199 1.3470 0.8559 0.9084 0.9358 1.7105 1.7545 1.4017 2.3214 11.5137 9.1939 1.4374 2.6115 2.7755 1.6774 2.6902 2.9119 1.4541 2.0292 10.0727 9.8977 9.4338 10.6597 9.9657 9.2684 5.4079 6.0722 6.2576 6.2273 6.2504 6.2711 6.3260 6.3429 6.4058 6.4202 6.4975 6.5059 6.8896 8.0318 1.4043 1.6440 2.8907 2.7291 3.7680 0.4029 2.4305 1.3371 4.8867 2.5915 1.2602 1.7882 4.2500 14.6380 5.5449 6.2213 0.2034 2.5775 4.7107 2.2800 95.6265 33.4348 0.5488 26.8744 8.6218 0.3186 24.3240 66.6922 4.7219 37.9300 40.8215 26.6601 2.8649 2.1542 26.0629 21.7608 29.5844 1.9791 9.6818 1.9886 9.9102 3.6683 0.2168 1.0552 6.5645 4.7364 4.6505 1.8457 2.0779 42.3004 4.1559 24.2183 62.8060 0.4494 5.2919 4.7529 22.1944 63.2238 10.7737 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