Gaussian 09 GINC-KIMIK2067 CBGUSER 000270248 EM64L-G09RevD.01 17-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 298.2334999999998 0 1 AuxInfo=1/0/N:18,23,19,24,14,21,15,22,12,11,9,10,6,16,5,8,17,7,13,20,3,2,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.1/rA:37O1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s2s5;s2s6;s5;s3s9;s7;s10s11;s3;s6;s8;s13;s4s16;s14;s15s18;s1s4s13;s16;s17;s21;s22s23;s2;s9;s11;s12;s3;s14;s15;s18;s19;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7020.inp" -scrdir="/scratch/" chk=000270248.chk nprocshared=4 mem=3GB #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 000270248 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 8 9 9 10 11 11 12 13 13 14 14 15 15 16 16 17 18 18 19 21 21 22 22 23 23 24 20 7 8 25 10 13 29 17 20 6 7 9 8 14 11 15 10 26 12 12 27 28 16 20 18 30 19 31 17 21 22 19 32 33 23 34 24 35 24 36 37 1.199 1.408 1.4173 1.0024 1.4505 1.3189 1.0325 1.3793 1.3695 1.4514 1.4441 1.3913 1.4369 1.3975 1.4026 1.4008 1.4013 1.0911 1.4136 1.39 1.0871 1.0916 1.408 1.6695 1.3933 1.0888 1.3926 1.0852 1.4626 1.4127 1.421 1.4098 1.0892 1.091 1.3771 1.0904 1.3753 1.0891 1.4271 1.0863 1.0925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 7 7 8 10 10 13 17 6 6 7 5 5 8 2 2 5 2 2 6 5 5 10 3 3 9 7 7 12 10 10 11 3 3 16 6 6 18 8 8 19 13 13 17 4 4 16 14 14 19 15 15 18 1 1 4 16 16 23 17 17 24 21 21 24 22 22 23 2 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 8 25 25 13 29 29 20 7 9 9 8 14 14 5 11 11 6 15 15 10 26 26 9 12 12 12 27 27 11 28 28 16 20 20 18 30 30 19 31 31 17 21 21 16 22 22 19 32 32 18 33 33 4 13 13 23 34 34 24 35 35 24 36 36 23 37 37 108.3225 125.8909 125.7866 125.7757 115.7983 118.4257 109.5505 106.8954 133.3383 119.7662 106.9676 133.5828 119.4496 108.8948 129.4219 121.6832 108.9196 129.1835 121.8968 117.8032 120.8621 121.3346 119.514 118.0286 122.4378 117.7712 121.2439 120.9847 120.538 119.767 119.6938 135.7154 120.0462 104.2368 118.6076 120.3286 121.0638 117.1009 121.4917 121.4075 106.5406 134.01 119.4345 114.0619 126.3354 119.6024 121.28 119.7009 119.0191 121.6652 119.3911 118.9438 136.6071 117.7866 105.6059 119.6151 119.3465 121.0375 118.6446 118.7612 122.5939 120.6894 120.7502 118.5601 122.0051 119.9469 118.0479 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D98 D99 D100 D101 D102 D103 D104 8 8 25 25 7 7 25 25 13 13 29 29 10 10 29 29 20 20 17 17 7 7 9 9 6 6 9 9 6 6 7 7 5 5 14 14 5 5 8 8 2 2 5 5 2 2 6 6 5 5 26 26 3 3 9 9 7 7 27 27 3 3 20 20 3 3 16 16 6 6 30 30 8 8 31 31 13 13 21 21 13 13 17 17 4 4 16 16 14 14 32 32 16 16 34 34 17 17 35 35 21 21 36 36 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 7 7 7 7 8 8 8 8 10 10 10 10 13 13 13 13 17 17 20 20 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 14 14 14 14 11 11 11 11 15 15 15 15 10 10 10 10 12 12 12 12 12 12 12 12 16 16 16 16 20 20 20 20 18 18 18 18 19 19 19 19 17 17 17 17 21 21 21 21 22 22 22 22 19 19 19 19 23 23 23 23 24 24 24 24 24 24 24 24 5 11 5 11 6 15 6 15 9 12 9 12 16 20 16 20 16 22 1 13 8 14 8 14 2 11 2 11 10 26 10 26 2 15 2 15 18 30 18 30 12 27 12 27 19 31 19 31 3 12 3 12 11 28 11 28 10 28 10 28 17 21 17 21 1 4 1 4 19 32 19 32 18 33 18 33 4 22 4 22 23 34 23 34 24 35 24 35 15 33 15 33 24 36 24 36 23 37 23 37 22 37 22 37 -0.0129 179.9624 -179.9531 0.0222 0.0 -179.9805 179.9402 -0.0403 60.9878 -120.5812 -118.815 59.616 1.9106 -177.5564 -178.2913 2.2417 -0.3526 179.4466 -179.6383 0.5884 -0.0202 179.9577 179.8794 -0.1428 0.0206 -179.957 -179.8952 0.1272 179.928 -0.03 -0.1828 179.8593 0.0127 179.9949 -179.9688 0.0133 -179.9851 -0.0011 -0.0095 179.9746 -179.9389 -0.1155 0.0336 179.857 179.9737 -0.0304 -0.0045 179.9913 178.4473 0.0883 -1.595 -179.954 -178.3089 2.0819 0.0733 -179.5359 -0.1309 179.4786 -179.9547 -0.3452 -179.0894 2.3804 0.4347 -178.0956 -0.8581 178.9658 179.5258 -0.6503 -0.0026 179.9969 -179.9865 0.013 -0.0078 179.9953 179.9963 -0.0006 -0.1127 -179.9266 178.6736 -1.1403 179.3151 -0.3349 0.933 -178.7171 -179.1693 0.6289 0.6197 -179.582 0.0117 -179.9914 -179.9878 0.0091 -0.2274 179.976 179.4166 -0.38 0.0942 179.9416 -179.6959 0.1515 -0.3082 179.8415 179.4927 -0.3575 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 222 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 37 37 37 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= 14535 NPrTT= 76009 LenC2= 12341 LenP2D= 39492. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 4.11D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00412 0.01199 0.01523 0.01623 0.01639 0.01652 0.01691 0.01744 0.01766 0.01774 0.01816 0.01830 0.01875 0.01927 0.01956 0.01976 0.02012 0.02039 0.02067 0.02079 0.02081 0.02085 0.02100 0.02135 0.02139 0.02140 0.02148 0.02154 0.02159 0.02169 0.02258 0.02527 0.03769 0.05149 0.12640 0.15855 0.15974 0.15997 0.15999 0.16000 0.16000 0.16000 0.16000 0.16004 0.16025 0.16038 0.16056 0.18450 0.21990 0.22018 0.22399 0.22493 0.22602 0.22928 0.23329 0.23759 0.23852 0.24478 0.24625 0.24845 0.24968 0.25018 0.25317 0.27300 0.30950 0.33922 0.34270 0.34529 0.34628 0.34707 0.34720 0.34913 0.34923 0.34981 0.35098 0.35179 0.35287 0.35480 0.35780 0.37082 0.38007 0.40333 0.40748 0.41291 0.41535 0.42000 0.42276 0.42343 0.42643 0.42823 0.43294 0.44703 0.45281 0.45499 0.45691 0.46304 0.46325 0.46817 0.47283 0.48102 0.48184 0.48333 0.53944 0.62887 0.87282 RFO step: Lambda=-5.63777250D-08. 1 2 0.00119750 0.00000092 0.00000029 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 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 D98 D99 D100 D101 D102 D103 D104 2.40863 2.64356 2.66227 1.92321 2.68905 2.53131 1.97594 2.63008 2.59391 2.75710 2.72451 2.66172 2.71633 2.67288 2.66807 2.66420 2.67434 2.06531 2.69988 2.65600 2.06812 2.07082 2.67629 2.99992 2.66568 2.07041 2.66804 2.06953 2.79957 2.70178 2.69057 2.69038 2.06904 2.07014 2.64393 2.06852 2.65140 2.06673 2.71535 2.06840 2.07269 1.91234 2.18668 2.18414 2.32228 2.04911 1.91075 1.83403 1.86585 2.32644 2.09084 1.86413 2.33492 2.08413 1.89135 2.26819 2.12350 1.89109 2.26095 2.13114 2.06939 2.11098 2.10144 2.12569 2.04350 2.11300 2.05747 2.12492 2.10080 2.11182 2.08063 2.09064 2.45814 1.97596 1.84881 2.07491 2.10859 2.09967 2.04900 2.12491 2.10927 1.80294 2.37409 2.10391 2.02570 2.18640 2.07086 2.10907 2.09081 2.08330 2.11810 2.08198 2.08310 2.30438 2.06570 1.91310 2.07890 2.11472 2.08925 2.07936 2.07902 2.12473 2.09862 2.09851 2.08605 2.13423 2.07870 2.07023 0.00408 -3.11960 3.13899 0.01531 -0.00057 3.13951 -3.13549 0.00459 0.46512 -2.72391 -2.62141 0.47275 0.14344 -3.02887 -3.05001 0.06087 -0.01593 3.10248 -3.12150 0.01828 0.00548 -3.13604 3.13587 -0.00565 -0.00591 3.11956 -3.13810 -0.01264 -3.13649 -0.05117 -0.00725 3.07807 -0.00310 3.13987 3.13843 -0.00178 -3.14112 0.00440 0.00055 -3.13711 3.13543 -0.00694 0.01380 -3.12856 -3.13840 0.00229 0.00150 -3.14100 3.11786 0.02558 0.03223 -3.06006 -3.11927 0.03735 -0.02475 3.13187 0.00462 3.13110 -3.13622 -0.00974 3.11770 0.05176 0.00547 -3.06047 0.00308 -3.13698 3.12450 -0.01556 0.00086 -3.13968 3.13854 -0.00200 -0.00005 3.14058 -3.14074 -0.00011 0.00593 -3.11410 3.08655 -0.03348 3.07554 -0.03889 0.01945 -3.09497 -3.09674 0.03227 0.02112 -3.13305 -0.00114 3.14142 3.13941 -0.00123 0.00633 -3.13374 3.12116 -0.01891 0.00439 3.13878 -3.12428 0.01012 -0.01899 3.12976 3.12109 -0.01334 -0.00003 0.00002 0.00002 -0.00002 -0.00001 0.00007 0.00000 -0.00001 0.00005 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00004 -0.00001 -0.00004 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 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0.00002 0.00011 0.00008 0.00000 -0.00010 -0.00011 -0.00021 -0.00004 -0.00012 0.00004 -0.00005 -0.00017 -0.00008 -0.00007 0.00002 -0.00011 0.00005 0.00004 -0.00004 -0.00007 0.00014 0.00002 -0.00014 0.00020 -0.00001 -0.00003 0.00000 0.00002 -0.00003 -0.00001 -0.00001 -0.00003 -0.00004 0.00007 -0.00003 -0.00002 0.00000 -0.00007 0.00015 -0.00001 -0.00001 -0.00001 -0.00002 0.00013 0.00005 0.00006 -0.00003 0.00000 -0.00001 -0.00010 -0.00001 -0.00012 0.00000 0.00004 -0.00002 0.00000 -0.00003 0.00001 0.00002 0.00028 -0.00020 -0.00003 -0.00003 0.00001 -0.00004 0.00003 0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00002 -0.00013 0.00010 0.00017 -0.00011 -0.00006 -0.00001 -0.00003 0.00004 0.00004 -0.00005 0.00001 0.00021 -0.00015 -0.00004 0.00003 -0.00002 -0.00001 0.00001 -0.00003 0.00002 0.00004 0.00003 -0.00007 0.00004 0.00005 -0.00007 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00008 0.00011 -0.00002 0.00009 -0.00005 -0.00004 0.00007 -0.00005 -0.00002 -0.00003 0.00008 -0.00004 0.00000 0.00003 -0.00003 0.00005 -0.00002 0.00017 0.00010 0.00016 0.00005 0.00004 -0.00008 -0.00018 -0.00027 -0.00133 -0.00142 -0.00167 -0.00076 -0.00059 0.00032 -0.00051 0.00030 -0.00016 0.00049 0.00033 0.00010 0.00014 -0.00008 -0.00023 -0.00018 -0.00008 -0.00002 0.00021 -0.00003 0.00000 -0.00024 -0.00030 -0.00020 -0.00012 -0.00001 0.00026 0.00010 0.00002 -0.00014 0.00011 0.00002 0.00004 -0.00005 0.00014 0.00010 0.00001 -0.00003 -0.00011 -0.00001 0.00014 0.00024 0.00012 0.00006 0.00003 -0.00003 -0.00004 0.00001 0.00005 0.00010 0.00090 0.00099 0.00003 0.00012 -0.00040 -0.00094 0.00021 -0.00034 -0.00003 -0.00008 0.00013 0.00008 -0.00002 0.00000 0.00002 0.00005 0.00029 -0.00046 0.00022 -0.00053 0.00034 0.00060 0.00043 0.00069 -0.00055 -0.00057 0.00028 0.00025 0.00003 0.00001 0.00008 0.00006 -0.00008 -0.00011 -0.00034 -0.00037 0.00006 -0.00004 0.00009 -0.00001 -0.00017 -0.00007 -0.00014 -0.00005 2.40852 2.64361 2.66230 1.92317 2.68898 2.53145 1.97596 2.62994 2.59411 2.75709 2.72449 2.66171 2.71635 2.67285 2.66806 2.66419 2.67431 2.06527 2.69995 2.65597 2.06810 2.07082 2.67622 3.00007 2.66567 2.07041 2.66803 2.06951 2.79970 2.70183 2.69063 2.69035 2.06904 2.07014 2.64384 2.06851 2.65128 2.06674 2.71539 2.06839 2.07268 1.91231 2.18669 2.18416 2.32255 2.04891 1.91072 1.83401 1.86586 2.32640 2.09088 1.86414 2.33494 2.08411 1.89137 2.26820 2.12348 1.89108 2.26096 2.13114 2.06941 2.11085 2.10153 2.12585 2.04339 2.11294 2.05746 2.12489 2.10084 2.11186 2.08058 2.09065 2.45835 1.97580 1.84877 2.07494 2.10858 2.09966 2.04901 2.12489 2.10929 1.80299 2.37412 2.10383 2.02574 2.18644 2.07079 2.10907 2.09081 2.08331 2.11810 2.08200 2.08309 2.30430 2.06581 1.91308 2.07899 2.11466 2.08921 2.07943 2.07897 2.12472 2.09859 2.09859 2.08601 2.13424 2.07873 2.07020 0.00413 -3.11962 3.13916 0.01541 -0.00041 3.13955 -3.13545 0.00451 0.46494 -2.72418 -2.62273 0.47133 0.14176 -3.02963 -3.05060 0.06119 -0.01644 3.10278 -3.12165 0.01877 0.00581 -3.13594 3.13601 -0.00573 -0.00614 3.11938 -3.13818 -0.01266 -3.13628 -0.05121 -0.00724 3.07783 -0.00340 3.13968 3.13832 -0.00179 -3.14085 0.00450 0.00057 -3.13726 3.13554 -0.00692 0.01384 -3.12861 -3.13825 0.00239 0.00151 -3.14103 3.11775 0.02557 0.03237 -3.05982 -3.11916 0.03741 -0.02472 3.13185 0.00458 3.13111 -3.13617 -0.00964 3.11861 0.05275 0.00550 -3.06035 0.00268 -3.13793 3.12471 -0.01590 0.00083 -3.13976 3.13868 -0.00191 -0.00007 3.14059 -3.14072 -0.00006 0.00622 -3.11456 3.08677 -0.03401 3.07587 -0.03829 0.01988 -3.09429 -3.09729 0.03169 0.02140 -3.13280 -0.00110 3.14142 3.13949 -0.00117 0.00625 -3.13385 3.12082 -0.01928 0.00445 3.13875 -3.12419 0.01011 -0.01916 3.12969 3.12095 -0.01339 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000010 0.005399 0.001198 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.225726e-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 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 8 9 9 10 11 11 12 13 13 14 14 15 15 16 16 17 18 18 19 21 21 22 22 23 23 24 20 7 8 25 10 13 29 17 20 6 7 9 8 14 11 15 10 26 12 12 27 28 16 20 18 30 19 31 17 21 22 19 32 33 23 34 24 35 24 36 37 1.2746 1.3989 1.4088 1.0177 1.423 1.3395 1.0456 1.3918 1.3726 1.459 1.4417 1.4085 1.4374 1.4144 1.4119 1.4098 1.4152 1.0929 1.4287 1.4055 1.0944 1.0958 1.4162 1.5875 1.4106 1.0956 1.4119 1.0951 1.4815 1.4297 1.4238 1.4237 1.0949 1.0955 1.3991 1.0946 1.4031 1.0937 1.4369 1.0946 1.0968 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 7 7 8 10 10 13 17 6 6 7 5 5 8 2 2 5 2 2 6 5 5 10 3 3 9 7 7 12 10 10 11 3 3 16 6 6 18 8 8 19 13 13 17 4 4 16 14 14 19 15 15 18 1 1 4 16 16 23 17 17 24 21 21 24 22 22 23 2 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 8 25 25 13 29 29 20 7 9 9 8 14 14 5 11 11 6 15 15 10 26 26 9 12 12 12 27 27 11 28 28 16 20 20 18 30 30 19 31 31 17 21 21 16 22 22 19 32 32 18 33 33 4 13 13 23 34 34 24 35 35 24 36 36 23 37 37 109.5689 125.2877 125.1422 133.0567 117.4055 109.478 105.0823 106.9053 133.2953 119.7966 106.8069 133.7811 119.4121 108.3666 129.9579 121.6676 108.3512 129.5432 122.1056 118.5673 120.95 120.4035 121.7929 117.084 121.0662 117.8841 121.7492 120.3667 120.9984 119.2113 119.7848 140.8409 113.2139 105.9289 118.8837 120.8136 120.3023 117.399 121.7485 120.8525 103.3011 136.0253 120.545 116.0642 125.2713 118.6516 120.841 119.7946 119.3643 121.3585 119.2885 119.353 132.0313 118.3558 109.6128 119.1123 121.1643 119.7052 119.1386 119.119 121.7383 120.2421 120.2358 119.5221 122.2824 119.101 118.6153 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D97 D98 D99 D100 D101 D102 D103 8 8 25 25 7 7 25 25 13 13 29 29 10 10 29 29 20 20 17 17 7 7 9 9 6 6 9 9 6 6 7 7 5 5 14 14 5 5 8 8 2 2 5 5 2 2 6 6 5 5 26 26 3 3 9 9 7 7 27 27 3 3 20 20 3 3 16 16 6 6 30 30 8 8 31 31 13 13 21 21 13 13 17 17 4 4 16 16 14 14 32 32 16 16 34 34 17 17 35 35 21 21 36 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 7 7 7 7 8 8 8 8 10 10 10 10 13 13 13 13 17 17 20 20 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 14 14 14 14 11 11 11 11 15 15 15 15 10 10 10 10 12 12 12 12 12 12 12 12 16 16 16 16 20 20 20 20 18 18 18 18 19 19 19 19 17 17 17 17 21 21 21 21 22 22 22 22 19 19 19 19 23 23 23 23 24 24 24 24 24 24 24 5 11 5 11 6 15 6 15 9 12 9 12 16 20 16 20 16 22 1 13 8 14 8 14 2 11 2 11 10 26 10 26 2 15 2 15 18 30 18 30 12 27 12 27 19 31 19 31 3 12 3 12 11 28 11 28 10 28 10 28 17 21 17 21 1 4 1 4 19 32 19 32 18 33 18 33 4 22 4 22 23 34 23 34 24 35 24 35 15 33 15 33 24 36 24 36 23 37 23 37 22 37 22 0.234 -178.74 179.851 0.8771 -0.0328 179.8806 -179.6505 0.2628 26.6493 -156.0686 -150.1955 27.0866 8.2183 -173.5416 -174.7527 3.4874 -0.9128 177.7592 -178.8486 1.0475 0.314 -179.6818 179.6721 -0.3237 -0.3386 178.7374 -179.8001 -0.7242 -179.7075 -2.9319 -0.4152 176.3603 -0.1775 179.9014 179.819 -0.1021 -179.9728 0.2522 0.0318 -179.7432 179.6467 -0.3974 0.7908 -179.2532 -179.8168 0.131 0.0861 -179.9661 178.6403 1.4655 1.8466 -175.3283 -178.7212 2.14 -1.418 179.4431 0.2646 179.3986 -179.6919 -0.558 178.6312 2.9658 0.3132 -175.3522 0.1763 -179.736 179.0207 -0.8916 0.049 -179.8906 179.8252 -0.1144 -0.0029 179.9422 -179.9512 -0.0061 0.3398 -178.4248 176.8463 -1.9182 176.2153 -2.2283 1.1147 -177.329 -177.4303 1.8488 1.2103 -179.5106 -0.065 179.9899 179.8748 -0.0702 0.3628 -179.5503 178.8296 -1.0835 0.2514 179.839 -179.0081 0.5796 -1.0883 179.3221 178.8254 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 298.2334999999998 AuxInfo=1/0/N:18,23,19,24,14,21,15,22,12,11,9,10,6,16,5,8,17,7,13,20,3,2,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.1/rA:37O1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s2s5;s2s6;s5;s3s9;s7;s10s11;s3;s6;s8;s13;s4s16;s14;s15s18;s1s4s13;s16;s17;s21;s22s23;s2;s9;s11;s12;s3;s14;s15;s18;s19;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.482902 0.000000 2.890001 5.601858 0.000000 2.387360 8.809597 3.651749 0.000000 6.526564 2.320459 3.722633 6.735350 0.000000 7.767431 2.322502 5.063067 7.803634 1.451371 0.000000 7.093096 1.407977 4.211516 7.497331 1.444058 2.325942 0.000000 8.844560 1.417322 6.022907 8.979583 2.321257 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2.883012 2.466777 0.000000 4.738880 3.763521 2.432564 6.013008 2.826205 4.254541 2.413494 4.659784 2.476036 1.428715 1.405495 0.000000 2.463069 6.593443 1.339510 2.422211 4.520317 5.707763 5.262265 6.836919 3.131427 2.534134 4.956932 3.712148 0.000000 8.348195 3.637968 5.838092 8.216272 2.642906 1.414425 3.731606 2.462450 3.403555 4.785500 5.044302 5.454735 6.180008 0.000000 10.084227 2.549792 7.422096 10.439150 3.676615 2.491573 3.672299 1.409836 5.033270 6.069529 5.018890 6.061466 8.146129 2.881577 0.000000 3.582129 7.045202 2.596523 2.437967 4.843961 5.782643 5.831423 7.044698 3.509053 3.415048 5.800675 4.721639 1.416231 5.969622 8.242097 0.000000 3.456134 8.501002 3.612263 1.391778 6.293435 7.221099 7.259774 8.505682 4.930940 4.703022 7.127929 5.942582 2.272855 7.322786 9.691577 1.481469 0.000000 9.754112 4.191996 7.235379 9.591754 3.857478 2.432686 4.686428 2.801753 4.780834 6.135459 6.078108 6.678212 7.587042 1.410619 2.472300 7.326305 8.655676 0.000000 10.530787 3.770391 7.917213 10.603822 4.251690 2.823745 4.659467 2.411014 5.441993 6.669949 6.064187 6.928531 8.451900 2.464924 1.411864 8.342088 9.736014 1.423686 0.000000 1.274590 8.017619 2.447602 1.372640 6.011524 7.226862 6.651736 8.336640 4.627886 3.853406 6.158768 4.803314 1.587488 7.682099 9.660712 2.399972 2.194399 9.088098 9.974814 0.000000 4.980792 6.708910 3.487191 3.755470 4.533848 5.189512 5.672796 6.490938 3.430549 3.809305 5.936479 5.120001 2.638961 5.165836 7.555710 1.429721 2.528189 6.431945 7.507058 3.825657 0.000000 4.809888 9.439230 4.947064 2.500555 7.206252 7.950694 8.284294 9.288850 5.922242 5.907789 8.293797 7.189951 3.619869 7.839589 10.371268 2.498935 1.423791 9.079336 10.255365 3.577333 2.891112 0.000000 5.959106 7.869480 4.828976 4.250569 5.737994 6.179918 6.934750 7.502103 4.742544 5.207443 7.284582 6.508372 3.828096 5.901228 8.430210 2.438859 2.863928 7.022581 8.197032 4.715709 1.399110 2.487327 0.000000 5.874946 9.149091 5.412905 3.747949 6.956124 7.489985 8.128267 8.837245 5.826124 6.092167 8.342189 7.407955 4.193311 7.210465 9.799545 2.818426 2.437454 8.343496 9.557087 4.602894 2.459120 1.403061 1.436902 0.000000 8.901980 1.017719 6.343737 9.831150 3.285542 3.288373 2.153506 2.161269 4.554846 4.932429 2.904517 4.268216 7.410046 4.560716 2.903423 7.939307 9.385827 4.939557 4.272673 8.785238 7.644814 10.359447 8.817055 10.094152 0.000000 5.100038 4.485250 2.731294 5.023936 2.182148 2.974162 3.464778 4.288876 1.092913 2.182378 3.974436 3.464936 2.918955 3.282324 5.465467 2.940901 4.319749 4.690563 5.604086 4.401341 2.724554 5.174656 3.943016 5.003952 5.461735 0.000000 6.793589 2.889652 4.606365 8.181764 3.491234 4.522839 2.194823 4.221069 3.977371 3.459024 1.094401 2.174471 5.871911 5.926169 5.438442 6.787262 8.072329 6.835927 6.629139 6.961952 6.964470 9.267863 8.308522 9.352177 2.858115 5.068559 0.000000 4.383633 4.693997 2.630105 5.980114 3.921729 5.348909 3.412988 5.695601 3.458275 2.184085 2.169428 1.095832 3.907839 6.546223 7.084603 5.085252 6.130762 7.773867 8.000416 4.692250 5.695595 7.448016 7.069658 7.827942 5.058763 4.356399 2.503123 0.000000 2.119110 6.153153 1.045623 3.704670 4.512069 5.910617 4.759998 6.749507 3.356806 2.118472 4.013173 2.627541 1.954910 6.732351 8.142242 3.360190 4.079035 8.114883 8.727100 2.362913 4.427728 5.485667 5.717544 6.143655 6.793596 3.690140 4.714609 2.417259 0.000000 7.877709 4.496090 5.530713 7.499754 2.987256 2.188285 4.305060 3.464160 3.285581 4.698429 5.478935 5.620478 5.654237 1.095615 3.977138 5.274960 6.540659 2.179408 3.457643 7.104902 4.423772 6.956817 5.047304 6.299938 5.470844 2.817201 6.458945 6.676986 6.470123 0.000000 10.877355 2.887196 8.216257 11.365719 4.516074 3.490049 4.210174 2.193590 5.913018 6.823653 5.433240 6.620752 9.027555 3.976704 1.095146 9.199140 10.661601 3.466359 2.185995 10.527086 8.546565 11.379803 9.446336 10.824330 2.850672 6.443993 5.648646 7.578567 8.872260 5.072240 0.000000 10.358006 5.286020 7.940655 9.987756 4.791410 3.427608 5.730015 3.896450 5.552074 6.948451 7.104637 7.615000 8.147699 2.173361 3.453920 7.736876 8.977744 1.094889 2.180457 9.611096 6.755428 9.253695 7.154531 8.423727 6.029278 5.280060 7.898326 8.709055 8.851542 2.507472 4.357796 0.000000 11.616382 4.696692 9.010453 11.645644 5.345257 3.919056 5.691940 3.407862 6.533730 7.765096 7.084369 7.998321 9.525121 3.448836 2.169492 9.369394 10.745348 2.180815 1.095474 11.047055 8.481037 11.203747 9.085409 10.443660 5.057777 6.662096 7.583441 9.062450 9.820904 4.350961 2.509447 2.497567 0.000000 5.474012 5.728229 3.461736 4.639438 3.628913 4.205908 4.782595 5.469394 2.726599 3.358059 5.199279 4.588605 3.015955 4.244698 6.517673 2.205000 3.528477 5.506664 6.509714 4.451063 1.094613 3.985349 2.161828 3.450846 6.666019 2.141958 6.232210 5.310911 4.488660 3.626444 7.494799 5.915700 7.492785 0.000000 5.184149 10.495408 5.788013 2.765802 8.256975 9.017991 9.316174 10.361832 6.947415 6.854683 9.265186 8.105569 4.448959 8.888535 11.447494 3.492357 2.176876 10.117608 11.315230 4.058501 3.984761 1.093668 3.484224 2.186114 11.409649 6.203336 10.217629 8.279291 6.199335 7.981030 12.459653 10.254929 12.255518 5.078918 0.000000 7.001136 7.936394 5.645257 5.344753 5.933591 6.143289 7.158671 7.424936 5.151023 5.809407 7.670186 7.060847 4.774473 5.699200 8.208953 3.437660 3.957806 6.666201 7.852139 5.774271 2.167452 3.464424 1.094551 2.193791 8.880447 4.362945 8.687738 7.714014 6.592722 4.860211 9.221161 6.695036 8.661763 2.492773 4.372019 0.000000 6.884348 10.047237 6.508774 4.650953 7.883813 8.300996 9.088885 9.649467 6.819329 7.157401 9.365286 8.471145 5.287847 7.893754 10.527120 3.914962 3.429920 8.926974 10.179637 5.621000 3.439130 2.160667 2.185702 1.096818 10.998862 5.963741 10.377708 8.905889 7.236740 6.949853 11.560505 8.895351 11.005156 4.338125 2.511990 2.501602 0.000000 0.4441659 0.1317824 0.1049968 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= 260 260 260 260 260 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 14535 NPrTT= 76009 LenC2= 12218 LenP2D= 38985. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 4.14D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 260 260 260 260 260 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1007.69311622006 -1007.78183348738 -0.088717267327 -1007.82666091224 -0.044827424857 -1007.22673059307 0.599930319167 -1008.04481855192 -0.818087958849 -1008.05668830141 -0.011869749487 -1008.07138673018 -0.014698428768 -1008.07270630034 -0.001319570159 -1008.07277944273 -0.000073142394 -1008.07282522387 -0.000045781137 -1008.07280627237 0.000018951494 -1008.07281720719 -0.000010934819 -1008.07280313284 0.000014074357 -1008.07282058442 -0.000017451583 -1008.07282172332 -0.000001138898 -1008.07282174033 -0.000000017015 -1008.07282174071 -0.000000000382 -1008.07282174080 -0.000000000086 -1008.07282174079 0.000000000009 -1008.07282174 19 1.003981402935e+03 -5.941398719470e+03 2.131146798209e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 234084 IEndB= 234084 NGot= 402653184 MDV= 402506763 LenX= 402506763 LenY= 402435566 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 4.15265372e+00 -2.50929215e-02 1.38086304e+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 33 34 35 36 37 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.022586529 0.078705049 -0.047394353 -0.016328967 -0.014408795 -0.016407567 0.017077896 0.009485112 0.001744975 -0.022412978 -0.001106158 -0.005924891 0.015685680 0.001637096 0.007749832 0.001947150 0.010699661 0.008438977 0.007981954 -0.003687167 0.000266275 -0.004350928 0.008740403 0.004818006 -0.005939492 -0.002528219 -0.003888881 -0.010833289 0.003590229 -0.004218438 0.012107438 0.000162135 0.004226256 -0.010131153 0.005302768 -0.001996532 -0.024317914 -0.010562272 -0.002811314 -0.008218523 -0.001573419 -0.004137403 -0.000126912 0.008171197 0.005899474 0.004150975 -0.000838734 0.001409316 -0.001197564 0.018034746 -0.010225354 0.003111516 -0.010403886 -0.006491664 0.009028400 -0.009298441 -0.003547547 0.040213555 -0.081418565 0.053272150 0.014822581 0.009342307 -0.000301754 -0.015380641 0.010641726 -0.010397389 0.001640284 -0.012557851 0.008110787 0.007755999 -0.012751257 0.009078461 0.008267052 0.006979774 0.008028833 -0.002413596 0.000028743 -0.001851294 0.001285909 0.003732416 0.003356860 -0.002410013 0.001054891 0.000149645 -0.007561089 -0.001838927 -0.000045733 -0.002951775 -0.002332113 -0.002757636 0.005667929 0.001685657 0.003254970 0.000356674 -0.003305450 -0.002278437 0.002780297 -0.001529328 -0.000135547 0.003330732 -0.001683657 0.001612653 -0.002830122 -0.001025007 -0.000244931 0.004391773 -0.002680723 0.002967185 -0.001612310 -0.002463938 0.000672009 0.081418565 0.015403416 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1008.09092211197 -1008.09098462191 -0.000062509945 -1008.09097960844 0.000005013477 -1008.09098494985 -0.000005341412 -1008.09098507538 -0.000000125532 -1008.09098511059 -0.000000035205 -1008.09098511455 -0.000000003959 -1008.09098511472 -0.000000000173 -1008.09098511479 -0.000000000067 -1008.09098511475 0.000000000032 -1008.09098511 10 1.003156533300e+03 -5.894936328304e+03 2.108245456965e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 234084 IEndB= 234084 NGot= 402653184 MDV= 402506763 LenX= 402506763 LenY= 402435566 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.743682 -14.085930 -14.069321 -13.960572 -9.981611 -9.981553 -9.979551 -9.975504 -9.968919 -9.944219 -9.941146 -9.941046 -9.940467 -9.938656 -9.932960 -9.929388 -9.927121 -9.926443 -9.925570 -9.923499 -9.923066 -9.920203 -9.910226 -9.904647 -0.947246 -0.927339 -0.911490 -0.851901 -0.801489 -0.790616 -0.766492 -0.738730 -0.721941 -0.703068 -0.688349 -0.681823 -0.666051 -0.638461 -0.611729 -0.590971 -0.576061 -0.557922 -0.542995 -0.538233 -0.522782 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5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13254 0.85915 0.97444 0.87070 1.28808 1.04662 1.02873 0.44501 0.23333 0.37918 1.15908 0.83116 0.82013 0.74533 0.97831 0.99803 1.15359 0.15706 0.19050 0.43605 1.15915 0.83104 0.83047 0.75038 0.99215 1.03329 1.08834 0.10344 0.19777 0.41105 1.15980 0.83025 0.88507 0.77435 1.09238 0.87999 0.94265 0.26852 -0.08072 0.30145 1.17428 0.81377 0.74773 0.46843 0.92834 0.88540 0.81781 -0.13510 -0.11362 0.18980 1.17427 0.81380 0.74747 0.45901 0.88597 0.91890 0.82999 -0.12353 -0.06353 0.19076 1.17434 0.81390 0.76161 0.33019 0.81754 0.94552 0.82607 0.01782 -0.07448 0.17571 1.17435 0.81389 0.76202 0.32119 0.96252 0.80776 0.81519 -0.10156 0.03234 0.18706 1.17429 0.81392 0.74529 0.58432 0.92265 0.91847 0.79722 0.14602 0.21180 0.23275 1.17432 0.81409 0.75853 0.32483 0.80064 0.93917 0.85050 -0.09669 -0.22783 0.14668 1.17431 0.81415 0.74522 0.53971 0.91508 0.91471 0.80669 0.05794 0.12512 0.23964 1.17435 0.81409 0.74839 0.58664 0.92205 0.90838 0.78924 0.14263 0.13221 0.23030 1.17445 0.81379 0.76545 0.44320 0.88732 0.92048 0.73135 0.11847 -0.02132 0.16539 1.17437 0.81403 0.75035 0.56078 0.93855 0.89985 0.77584 0.16371 0.08559 0.22320 1.17432 0.81415 0.74492 0.54182 0.91876 0.90701 0.80937 0.13484 0.08021 0.23941 1.17423 0.81394 0.74266 0.42648 0.90244 0.88568 0.86009 -0.14399 -0.08214 0.20652 1.17452 0.81376 0.77568 0.41810 0.88740 0.91180 0.73415 0.09098 -0.05027 0.20676 1.17440 0.81415 0.75219 0.53103 0.89973 0.92180 0.78672 -0.03358 0.16651 0.23989 1.17443 0.81415 0.75635 0.53782 0.93268 0.89606 0.76799 0.08797 0.02709 0.21400 1.17457 0.81392 0.79596 0.30763 0.85819 0.86969 0.75860 0.27810 0.05823 0.19455 1.17441 0.81400 0.75636 0.54152 0.93655 0.90517 0.75976 0.16770 0.03461 0.20810 1.17435 0.81410 0.75119 0.55257 0.94245 0.89488 0.78737 0.14621 0.05760 0.21375 1.17436 0.81417 0.74805 0.54219 0.90036 0.91457 0.80335 0.03550 0.11186 0.24760 1.17448 0.81410 0.76302 0.53931 0.90964 0.93075 0.73579 -0.01867 0.12870 0.20972 0.49112 0.19672 0.51294 0.21039 0.51343 0.24213 0.51274 0.23390 0.46865 0.18354 0.51511 0.24506 0.51422 0.24699 0.51513 0.25456 0.51517 0.25501 0.51693 0.23284 0.51138 0.22793 0.51537 0.25441 0.51552 0.25546 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 33 34 35 36 37 O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.257789 -0.469256 -0.397088 -0.053710 0.223161 0.166891 0.211785 0.225230 -0.546735 0.515764 -0.332563 -0.448285 0.001420 -0.386258 -0.364805 0.214093 0.037129 -0.252843 -0.208557 -0.109441 -0.298165 -0.334464 -0.292021 -0.186843 0.312168 0.276666 0.244436 0.253354 0.347811 0.239833 0.238790 0.230309 0.229817 0.250231 0.260688 0.230226 0.229019 0.00000 4.35530874e+00 -4.26431102e-01 8.90331561e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 11.0701 -1.0839 2.2630 11.3509 -152.6662 -119.6392 -143.7949 26.4894 -3.4118 7.2078 -13.9661 19.0609 -5.0948 26.4894 -3.4118 7.2078 384.1848 -17.2311 -32.7490 52.7239 -75.5690 47.8951 -2.4520 0.7121 17.0975 15.5629 -9999.3754 -2652.3286 -400.0740 595.4904 52.7529 153.6866 61.9684 160.4962 1.2026 -1972.8740 -1849.0704 -561.8071 145.7127 -22.1494 -19.2077 0 -1008.0909851 5.522E-9 2.307E-5 -10.3834745,14.1713034,-3.7878289,19.6942454,-2.5366086,5.358819 C01 [X(C20H13N3O1)] 4.3553087 -0.4264311 0.8903316 @ -0.000007329 -0.000032846 -0.000011727 0.000041589 0.000034268 0.000011269 0.000062943 0.000022187 -0.000075345 -0.000023828 -0.000047550 -0.000041201 -0.000010828 -0.000008950 0.000011299 -0.000012165 -0.000007049 -0.000022463 -0.000026927 0.000005687 -0.000006818 0.000013064 -0.000020811 0.000004920 0.000004528 0.000005930 0.000019461 -0.000026939 -0.000006240 0.000019248 -0.000011768 0.000004794 -0.000004845 0.000022123 0.000004786 0.000005222 -0.000023570 -0.000044693 0.000048638 0.000012490 0.000011905 -0.000001990 -0.000000174 -0.000007538 0.000001971 0.000038406 0.000009873 -0.000037398 -0.000051437 0.000014438 0.000032757 0.000006053 0.000007153 0.000004542 -0.000011262 0.000001730 -0.000002157 0.000008411 0.000086121 0.000052064 -0.000035979 -0.000042612 -0.000001679 0.000046447 -0.000035366 0.000005808 0.000040641 0.000024819 0.000004381 -0.000036128 0.000027704 -0.000018749 -0.000015748 -0.000013385 -0.000003196 0.000014030 0.000008111 -0.000008774 0.000002876 -0.000008354 -0.000001437 -0.000001275 -0.000002962 -0.000001127 0.000007086 -0.000000163 0.000007065 0.000001493 0.000003386 0.000004320 -0.000009039 0.000000024 -0.000000418 0.000000252 0.000002968 0.000002040 -0.000003932 0.000000160 -0.000000485 -0.000008734 0.000002944 0.000010355 0.000000015 -0.000000561 0.000002196 -0.000009229 -0.000000208 -0.000006903 0.000003843 0.000000299 -0.000000843 298.2334999999998 AuxInfo=1/0/N:18,23,19,24,14,21,15,22,12,11,9,10,6,16,5,8,17,7,13,20,3,2,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.1/rA:37O1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s2s5;s2s6;s5;s3s9;s7;s10s11;s3;s6;s8;s13;s4s16;s14;s15s18;s1s4s13;s16;s17;s21;s22s23;s2;s9;s11;s12;s3;s14;s15;s18;s19;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000270248 EM64L-G09RevD.01 17-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C20H13N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 298.2334999999998 0 1 AuxInfo=1/0/N:18,23,19,24,14,21,15,22,12,11,9,10,6,16,5,8,17,7,13,20,3,2,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.1/rA:37O1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s2s5;s2s6;s5;s3s9;s7;s10s11;s3;s6;s8;s13;s4s16;s14;s15s18;s1s4s13;s16;s17;s21;s22s23;s2;s9;s11;s12;s3;s14;s15;s18;s19;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15895.inp" -scrdir="/scratch/" chk=000270248-Freq.chk nprocshared=4 mem=3GB #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 000270248 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000093 0.000024 0.010595 0.003651 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.457530e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1775.4433543667 266 628 266 81 81 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 37 37 37 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 0 0 0 0 0 298.2334999999998 AuxInfo=1/0/N:18,23,19,24,14,21,15,22,12,11,9,10,6,16,5,8,17,7,13,20,3,2,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.1/rA:37O1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s2s5;s2s6;s5;s3s9;s7;s10s11;s3;s6;s8;s13;s4s16;s14;s15s18;s1s4s13;s16;s17;s21;s22s23;s2;s9;s11;s12;s3;s14;s15;s18;s19;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.228742 0.000000 2.723038 5.604201 0.000000 2.418987 9.006284 3.606630 0.000000 6.422115 2.303608 3.747178 6.878589 0.000000 7.736447 2.307827 5.098506 7.961152 1.458997 0.000000 6.839320 1.398910 4.222781 7.681614 1.441750 2.330380 0.000000 8.718180 1.408811 6.049550 9.176461 2.325433 1.437420 2.293883 0.000000 5.119977 3.629239 2.479844 5.473690 1.408519 2.632698 2.465928 3.719438 0.000000 4.098283 4.181533 1.422981 4.934650 2.427575 3.851509 2.801720 4.678116 1.415202 0.000000 6.130757 2.547009 3.735107 7.326106 2.491860 3.680277 1.411879 3.677012 2.883013 2.466778 0.000000 4.738879 3.763521 2.432564 6.013008 2.826205 4.254541 2.413494 4.659784 2.476036 1.428715 1.405495 0.000000 2.463068 6.593443 1.339510 2.422212 4.520316 5.707763 5.262265 6.836919 3.131427 2.534133 4.956932 3.712148 0.000000 8.348194 3.637969 5.838092 8.216272 2.642907 1.414426 3.731606 2.462450 3.403555 4.785500 5.044302 5.454735 6.180008 0.000000 10.084226 2.549792 7.422096 10.439150 3.676615 2.491573 3.672298 1.409836 5.033269 6.069529 5.018890 6.061465 8.146129 2.881578 0.000000 3.582129 7.045201 2.596524 2.437967 4.843961 5.782643 5.831423 7.044698 3.509053 3.415047 5.800675 4.721639 1.416231 5.969622 8.242096 0.000000 3.456134 8.501002 3.612263 1.391779 6.293435 7.221099 7.259775 8.505682 4.930940 4.703022 7.127930 5.942582 2.272856 7.322785 9.691577 1.481469 0.000000 9.754111 4.191996 7.235379 9.591754 3.857478 2.432685 4.686428 2.801752 4.780834 6.135459 6.078108 6.678212 7.587042 1.410620 2.472299 7.326305 8.655676 0.000000 10.530786 3.770391 7.917212 10.603822 4.251690 2.823744 4.659467 2.411014 5.441993 6.669949 6.064186 6.928531 8.451900 2.464924 1.411863 8.342088 9.736013 1.423686 0.000000 1.274590 8.017619 2.447602 1.372640 6.011524 7.226862 6.651736 8.336640 4.627886 3.853406 6.158768 4.803313 1.587488 7.682098 9.660712 2.399972 2.194399 9.088098 9.974814 0.000000 4.980791 6.708910 3.487191 3.755470 4.533847 5.189512 5.672797 6.490938 3.430549 3.809305 5.936479 5.120000 2.638961 5.165835 7.555710 1.429721 2.528189 6.431945 7.507057 3.825657 0.000000 4.809888 9.439230 4.947065 2.500555 7.206252 7.950695 8.284295 9.288851 5.922242 5.907789 8.293798 7.189951 3.619870 7.839589 10.371268 2.498936 1.423791 9.079337 10.255365 3.577333 2.891112 0.000000 5.959106 7.869481 4.828977 4.250570 5.737994 6.179919 6.934751 7.502103 4.742544 5.207443 7.284583 6.508372 3.828097 5.901228 8.430210 2.438859 2.863928 7.022582 8.197032 4.715710 1.399111 2.487327 0.000000 5.874946 9.149091 5.412905 3.747949 6.956123 7.489985 8.128268 8.837245 5.826124 6.092167 8.342189 7.407954 4.193311 7.210464 9.799544 2.818425 2.437453 8.343496 9.557086 4.602894 2.459120 1.403061 1.436902 0.000000 8.901980 1.017719 6.343737 9.831151 3.285542 3.288373 2.153506 2.161269 4.554847 4.932429 2.904517 4.268216 7.410046 4.560716 2.903423 7.939307 9.385827 4.939557 4.272672 8.785238 7.644813 10.359448 8.817056 10.094152 0.000000 5.100037 4.485251 2.731294 5.023936 2.182148 2.974162 3.464778 4.288876 1.092913 2.182378 3.974436 3.464935 2.918954 3.282324 5.465467 2.940900 4.319749 4.690563 5.604086 4.401341 2.724554 5.174656 3.943016 5.003952 5.461735 0.000000 6.793589 2.889651 4.606365 8.181764 3.491234 4.522838 2.194822 4.221068 3.977371 3.459024 1.094400 2.174471 5.871911 5.926169 5.438441 6.787261 8.072329 6.835927 6.629137 6.961952 6.964469 9.267863 8.308522 9.352177 2.858115 5.068558 0.000000 4.383633 4.693998 2.630105 5.980114 3.921730 5.348910 3.412989 5.695602 3.458276 2.184086 2.169428 1.095833 3.907839 6.546223 7.084603 5.085251 6.130763 7.773867 8.000416 4.692250 5.695595 7.448017 7.069658 7.827942 5.058764 4.356399 2.503124 0.000000 2.119109 6.153153 1.045622 3.704670 4.512069 5.910617 4.759999 6.749507 3.356805 2.118472 4.013173 2.627541 1.954909 6.732351 8.142241 3.360189 4.079035 8.114883 8.727099 2.362913 4.427727 5.485667 5.717544 6.143654 6.793596 3.690139 4.714610 2.417259 0.000000 7.877709 4.496090 5.530713 7.499754 2.987256 2.188285 4.305061 3.464160 3.285581 4.698429 5.478935 5.620478 5.654237 1.095614 3.977138 5.274960 6.540660 2.179407 3.457643 7.104902 4.423772 6.956818 5.047304 6.299938 5.470844 2.817202 6.458945 6.676987 6.470123 0.000000 10.877354 2.887195 8.216256 11.365719 4.516074 3.490048 4.210173 2.193589 5.913017 6.823653 5.433239 6.620752 9.027554 3.976704 1.095146 9.199139 10.661600 3.466359 2.185994 10.527086 8.546565 11.379803 9.446336 10.824329 2.850671 6.443993 5.648644 7.578567 8.872260 5.072239 0.000000 10.358006 5.286021 7.940655 9.987756 4.791411 3.427608 5.730016 3.896450 5.552074 6.948451 7.104638 7.615000 8.147699 2.173362 3.453920 7.736876 8.977744 1.094889 2.180457 9.611096 6.755428 9.253695 7.154531 8.423727 6.029278 5.280061 7.898326 8.709056 8.851542 2.507471 4.357796 0.000000 11.616381 4.696692 9.010453 11.645644 5.345257 3.919056 5.691939 3.407861 6.533730 7.765096 7.084369 7.998320 9.525121 3.448836 2.169492 9.369393 10.745348 2.180815 1.095474 11.047054 8.481037 11.203747 9.085409 10.443660 5.057776 6.662096 7.583440 9.062451 9.820903 4.350960 2.509447 2.497567 0.000000 5.474012 5.728229 3.461736 4.639438 3.628913 4.205908 4.782595 5.469394 2.726599 3.358058 5.199279 4.588605 3.015955 4.244698 6.517673 2.205000 3.528476 5.506665 6.509714 4.451062 1.094613 3.985350 2.161829 3.450845 6.666019 2.141958 6.232210 5.310911 4.488660 3.626445 7.494799 5.915701 7.492785 0.000000 5.184149 10.495408 5.788013 2.765801 8.256974 9.017991 9.316174 10.361832 6.947414 6.854683 9.265186 8.105569 4.448959 8.888534 11.447493 3.492357 2.176876 10.117607 11.315229 4.058501 3.984761 1.093668 3.484224 2.186113 11.409649 6.203335 10.217629 8.279291 6.199334 7.981030 12.459652 10.254929 12.255517 5.078918 0.000000 7.001135 7.936394 5.645257 5.344753 5.933590 6.143289 7.158671 7.424936 5.151023 5.809406 7.670186 7.060847 4.774473 5.699199 8.208953 3.437659 3.957805 6.666201 7.852138 5.774270 2.167452 3.464424 1.094551 2.193790 8.880447 4.362945 8.687738 7.714014 6.592721 4.860211 9.221160 6.695036 8.661763 2.492773 4.372018 0.000000 6.884347 10.047236 6.508774 4.650953 7.883813 8.300996 9.088886 9.649466 6.819329 7.157400 9.365286 8.471144 5.287847 7.893754 10.527120 3.914962 3.429919 8.926974 10.179636 5.621000 3.439130 2.160666 2.185701 1.096818 10.998862 5.963741 10.377708 8.905889 7.236739 6.949853 11.560505 8.895350 11.005155 4.338124 2.511990 2.501602 0.000000 C20H13N3O 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 0 0 0 0 0 298.2334999999998 AuxInfo=1/0/N:18,23,19,24,14,21,15,22,12,11,9,10,6,16,5,8,17,7,13,20,3,2,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.1/rA:37O1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s2s5;s2s6;s5;s3s9;s7;s10s11;s3;s6;s8;s13;s4s16;s14;s15s18;s1s4s13;s16;s17;s21;s22s23;s2;s9;s11;s12;s3;s14;s15;s18;s19;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4441659 0.1317824 0.1049968 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= 14535 NPrTT= 76009 LenC2= 12218 LenP2D= 38985. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 4.14D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 260 260 260 260 260 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1007.73008866130 -1007.80409206154 -0.074003400236 -1007.83680365550 -0.032711593965 -1007.05770488731 0.779098768191 -1008.04745548215 -0.989750594842 -1008.05147599657 -0.004020514417 -1008.08839361711 -0.036917620535 -1008.09033451608 -0.001940898971 -1008.09099627289 -0.000661756812 -1008.09106275978 -0.000066486895 -1008.09106482616 -0.000002066376 -1008.09097436311 0.000090463050 -1008.09098976682 -0.000015403708 -1008.09096591390 0.000023852914 -1008.09098980353 -0.000023889630 -1008.09099151326 -0.000001709725 -1008.09099151642 -0.000000003159 -1008.09099151687 -0.000000000452 -1008.09099151688 -0.000000000010 -1008.09099151690 -0.000000000016 -1008.09099152 20 1.003156510221e+03 -5.894936318705e+03 2.108245462601e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 234520 IEndB= 234520 NGot= 402653184 MDV= 402506327 LenX= 402506327 LenY= 402435130 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652544 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 114 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.50D-14 1.00D-09 XBig12= 3.08D+03 4.10D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 4.33D+02 3.67D+00. 111 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 2.25D+00 1.23D-01. 111 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 1.81D-03 3.11D-03. 94 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 5.67D-07 5.67D-05. 22 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 6.35D-11 5.02D-07. 3 vectors produced by pass 6 Test12= 1.50D-14 1.00D-09 XBig12= 7.79D-15 5.40D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-14 Solved reduced A of dimension 563 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 299.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 470.944 3.434 316.737 -13.572 -1.458 110.273 1005.351 3.905 804.258 -77.707 14.258 200.118 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5268.400S 2018-03-17T07:48:15.000+01:00 -18.74368 -14.08593 -14.06932 -13.96057 -9.98161 -9.98155 -9.97955 -9.97551 -9.96892 -9.94422 -9.94115 -9.94105 -9.94047 -9.93866 -9.93296 -9.92939 -9.92712 -9.92644 -9.92557 -9.92350 -9.92307 -9.92020 -9.91023 -9.90465 -0.94725 -0.92734 -0.91149 -0.85190 -0.80149 -0.79062 -0.76649 -0.73873 -0.72194 -0.70307 -0.68835 -0.68182 -0.66605 -0.63846 -0.61173 -0.59097 -0.57606 -0.55792 -0.54300 -0.53823 -0.52278 -0.51378 -0.49283 -0.49151 -0.48108 -0.45220 -0.44078 -0.42619 -0.42132 -0.41392 -0.40970 -0.40923 -0.40738 -0.40152 -0.40016 -0.39520 -0.38733 -0.38015 -0.36002 -0.34949 -0.34285 -0.33293 -0.33195 -0.32900 -0.32320 -0.32256 -0.31253 -0.30815 -0.27945 -0.26056 -0.25856 -0.24029 -0.22140 -0.21818 -0.20732 -0.19239 -0.17084 -0.13594 -0.08708 -0.05380 -0.03955 -0.03455 -0.02426 -0.00548 0.03251 0.05097 0.05876 0.06513 0.07339 0.07492 0.09174 0.10201 0.11027 0.11160 0.11226 0.11517 0.11913 0.12682 0.13027 0.13851 0.14640 0.15027 0.15386 0.17087 0.17417 0.18435 0.18735 0.19203 0.19634 0.20352 0.20883 0.21329 0.21873 0.22841 0.23601 0.24358 0.24671 0.25215 0.25767 0.25888 0.26938 0.27271 0.27509 0.28316 0.28387 0.29649 0.30634 0.30838 0.31548 0.31615 0.31853 0.32995 0.33218 0.33662 0.34103 0.34292 0.34947 0.35206 0.35393 0.35941 0.36101 0.36309 0.36613 0.37261 0.37889 0.37957 0.38460 0.38708 0.38880 0.39609 0.40125 0.40628 0.41135 0.41554 0.42318 0.42866 0.43123 0.43723 0.44746 0.44800 0.45380 0.46469 0.47244 0.48340 0.49099 0.49548 0.50712 0.51830 0.52748 0.53964 0.55632 0.56314 0.56793 0.57964 0.58422 0.59016 0.59862 0.60527 0.61297 0.61803 0.62290 0.62950 0.63318 0.65292 0.66716 0.67622 0.68024 0.69402 0.70410 0.71621 0.72424 0.74621 0.78274 0.79255 0.80682 0.80962 0.81358 0.82646 0.86863 0.87827 0.89457 0.90733 0.91463 0.91829 0.93749 0.94462 0.95361 0.96082 0.96382 0.98375 0.99203 0.99595 1.01252 1.02385 1.03117 1.05386 1.09058 1.10307 1.11851 1.12730 1.13653 1.15648 1.16257 1.16299 1.18141 1.20015 1.21010 1.23958 1.26631 1.34674 1.35161 1.41812 1.44114 1.45025 1.46893 1.50078 1.51175 1.71837 22.24969 22.29957 22.43119 22.49903 22.51177 22.52730 22.54857 22.55578 22.56440 22.57435 22.59426 22.61822 22.65909 22.67318 22.68481 22.71081 22.71672 22.75277 22.76911 22.79418 31.47515 31.50525 31.58918 41.56722 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 33 34 35 36 37 O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.257786 -0.469239 -0.397080 -0.053690 0.223137 0.166906 0.211763 0.225233 -0.546735 0.515712 -0.332566 -0.448265 0.001509 -0.386238 -0.364818 0.214047 0.037087 -0.252854 -0.208550 -0.109476 -0.298117 -0.334488 -0.292037 -0.186819 0.312169 0.276686 0.244442 0.253347 0.347809 0.239821 0.238790 0.230314 0.229812 0.250230 0.260697 0.230236 0.229009 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O N N N C C C C C C C C C C C C C C C C C C C C -0.257786 -0.157070 -0.049271 -0.053690 0.223137 0.166906 0.211763 0.225233 -0.270049 0.515712 -0.088124 -0.194918 0.001509 -0.146416 -0.126028 0.214047 0.037087 -0.022540 0.021262 -0.109476 -0.047887 -0.073790 -0.061801 0.042189 0.00000 -4.32452411e+00 5.03501000e-01 9.94182881e-01 4.70943774e+02 3.43350609e+00 3.16736684e+02 -1.35723887e+01 -1.45786661e+00 1.10272566e+02 -8.2663 -5.1766 -3.0794 0.0002 0.0004 0.0010 20.7150 38.7390 40.8832 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.4863 38.7346 40.8806 103.2832 117.6681 124.0328 137.1740 179.2497 198.0350 236.3559 268.0312 279.2779 293.3769 345.0900 364.8747 409.2380 423.3013 432.2567 447.2033 476.1989 495.1696 500.6409 514.1468 529.2790 540.9543 563.0938 566.8097 612.9653 615.6552 624.6511 653.8279 668.4803 707.3842 721.6290 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