Gaussian 09 GINC-KIMIK2070 CBGUSER 000236602 EM64L-G09RevD.01 16-Dec-2017 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 204.1405999999999 0 1 AuxInfo=1/0/N:15,16,13,14,9,11,8,7,6,5,12,10,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,9.3,10.3,11.3,12.3/rA:36OONNC3C3CCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s5;s4s6;s5s6;s1s5;s6;s2s10s11;s3;s3;s4;s4;s7;s7;s8;s8;s9;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6389.inp" -scrdir="/scratch/" chk=000236602.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 000236602 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 11 11 13 13 13 14 14 14 15 15 15 16 16 16 10 35 12 36 7 13 14 8 15 16 7 9 10 8 9 11 17 18 19 20 21 12 12 22 23 24 25 26 27 28 29 30 31 32 33 34 1.3733 1.0252 1.3719 1.0016 1.5036 1.4932 1.4931 1.5029 1.4933 1.4944 1.5085 1.4072 1.3991 1.5109 1.397 1.4069 1.1168 1.113 1.1161 1.1124 1.0915 1.4223 1.3918 1.0872 1.1044 1.0997 1.1013 1.1001 1.1021 1.1024 1.1035 1.0993 1.1009 1.102 1.0995 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|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 10 12 7 7 13 8 8 15 7 7 9 8 8 9 3 3 3 5 5 17 4 4 4 6 6 19 5 5 6 1 1 5 6 6 12 2 2 10 3 3 3 23 23 24 3 3 3 26 26 27 4 4 4 29 29 30 4 4 4 32 32 33 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 35 36 13 14 14 15 16 16 9 10 10 9 11 11 5 17 18 17 18 18 6 19 20 19 20 20 6 21 21 5 12 12 12 22 22 10 11 11 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 110.363 110.2757 110.9736 110.5723 110.6826 110.7989 109.8637 110.2161 119.3197 122.2594 118.3685 120.3993 119.1652 120.4157 110.8877 108.4273 112.6104 107.9969 110.4538 106.2318 110.6986 107.8583 112.8488 108.209 110.7366 106.2446 121.3678 119.8554 118.7735 125.975 113.8468 120.1769 118.7043 121.858 119.4376 121.2661 117.7685 120.9653 109.0985 114.6717 109.1231 107.9228 107.3515 108.4279 114.7113 109.3058 109.0908 108.3423 108.0152 107.106 108.8985 114.9936 108.8947 108.0637 107.2176 108.5026 108.7929 115.0944 109.0793 108.1631 106.9367 108.4728 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 35 35 36 36 13 13 13 14 14 14 7 7 7 14 14 14 7 7 7 13 13 13 15 15 15 16 16 16 8 8 8 16 16 16 8 8 8 15 15 15 9 9 9 10 10 10 7 7 10 10 7 7 9 9 9 9 9 11 11 11 8 8 11 11 8 8 9 9 1 1 5 5 6 6 22 22 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 10 10 12 12 7 7 7 7 7 7 13 13 13 13 13 13 14 14 14 14 14 14 8 8 8 8 8 8 15 15 15 15 15 15 16 16 16 16 16 16 7 7 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 5 12 10 11 5 17 18 5 17 18 23 24 25 23 24 25 26 27 28 26 27 28 6 19 20 6 19 20 29 30 31 29 30 31 32 33 34 32 33 34 3 17 18 3 17 18 6 21 6 21 1 12 1 12 4 19 20 4 19 20 5 21 5 21 12 22 12 22 2 11 2 11 2 10 2 10 13.3151 -167.0909 0.4101 -179.5353 -72.0715 169.5222 52.269 164.7062 46.2998 -70.9534 56.6572 -64.5024 173.6639 179.8161 58.6565 -63.1772 60.6551 -61.2332 -178.0441 -62.7357 175.376 58.5651 -67.0939 174.6969 57.6523 170.8828 52.6736 -64.371 59.1177 -62.2949 175.7242 -179.0654 59.522 -62.4588 -177.9138 60.5551 -61.5988 59.7167 -61.8143 176.0317 144.106 -97.2273 18.5479 -38.5723 80.0944 -164.1303 176.9476 -3.7306 -0.4785 178.8433 2.6486 -176.9219 179.9947 0.4242 -47.7031 70.2923 -173.6404 133.9083 -108.0963 7.9711 -178.1141 2.5569 0.2541 -179.0749 178.4179 -1.7414 0.0296 179.8704 0.283 -179.7734 179.903 -0.1534 179.867 -0.0786 0.0223 -179.9233 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 184 216 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 36 36 36 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= 46756 LenC2= 8454 LenP2D= 27528. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 3.87D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00228 0.00443 0.00456 0.00459 0.00460 0.00616 0.00751 0.01173 0.01514 0.01664 0.01688 0.01957 0.02000 0.02018 0.02052 0.02063 0.02090 0.02122 0.02127 0.02358 0.04767 0.05102 0.06391 0.06616 0.06830 0.06917 0.07026 0.07063 0.07119 0.07292 0.07331 0.07371 0.09623 0.10257 0.11245 0.13285 0.14535 0.15423 0.15838 0.15932 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16022 0.16037 0.16084 0.16194 0.16360 0.17274 0.17712 0.17774 0.18265 0.19061 0.21865 0.23003 0.23229 0.23471 0.23905 0.24368 0.24839 0.25103 0.25663 0.30099 0.30404 0.31750 0.31982 0.32083 0.32157 0.32342 0.32501 0.32677 0.33105 0.33204 0.33341 0.33389 0.33431 0.33459 0.33477 0.33523 0.33554 0.33621 0.33688 0.33748 0.33755 0.34317 0.34433 0.34901 0.35287 0.38313 0.40375 0.41237 0.44084 0.44819 0.45242 0.47267 0.48546 0.50009 0.63032 1.11415 RFO step: Lambda=-3.41661818D-07. 1 2 3 0.00156753 0.00000146 0.00000000 0.00000084 0.00000012 0.00000012 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.64772 2.03039 2.64567 1.88371 2.85665 2.81717 2.80794 2.80420 2.79055 2.78829 2.87514 2.67266 2.67973 2.88341 2.67666 2.68021 2.09493 2.10063 2.09632 2.11887 2.07183 2.68142 2.65772 2.07032 2.08301 2.10040 2.08514 2.10186 2.08510 2.08501 2.08456 2.11706 2.08822 2.08833 2.11750 2.08827 1.81082 1.86826 1.95028 1.95610 1.95305 1.96510 1.96082 1.95749 2.14028 2.06296 2.07856 2.10082 2.09602 2.08566 1.94113 1.85263 1.93544 1.91577 1.93981 1.87583 1.97605 1.86352 1.95187 1.90911 1.90300 1.85577 2.10998 2.10760 2.06555 2.14222 2.04259 2.09827 2.09519 2.11339 2.07454 2.07030 2.11421 2.09863 1.90615 1.95033 1.91076 1.89824 1.89609 1.90149 1.95628 1.91294 1.91123 1.89692 1.89223 1.89309 1.91221 1.97166 1.91495 1.88511 1.89089 1.88712 1.91313 1.98197 1.91550 1.87971 1.88665 1.88426 0.23429 -2.89155 0.00478 -3.12562 -1.26812 2.93209 0.89991 2.80687 0.72389 -1.30828 0.93414 -1.16685 3.00817 -3.13919 1.04300 -1.06516 1.07011 -1.03766 -3.11238 -1.13659 3.03883 0.96411 -1.17944 3.00185 0.97873 2.87350 0.77160 -1.25152 0.96541 -1.13703 3.03924 -3.08577 1.09498 -1.01194 -3.06268 1.11745 -0.99314 0.98624 -1.11682 3.05577 2.57399 -1.66430 0.40844 -0.62467 1.42022 -2.79023 3.06915 -0.08384 -0.01488 3.11532 0.08112 -3.07672 -3.11548 0.00987 -0.72433 1.35146 -2.90907 2.45729 -1.75011 0.27254 -3.09061 0.06211 0.01120 -3.11927 3.09953 -0.05385 -0.00239 3.12742 -0.00554 3.12496 -3.13179 -0.00129 3.12772 -0.00249 -0.00234 -3.13256 0.00018 -0.00015 0.00011 0.00007 -0.00004 -0.00003 -0.00002 -0.00002 -0.00001 -0.00005 0.00001 0.00005 -0.00008 0.00007 0.00006 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00004 0.00009 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00009 -0.00006 -0.00004 0.00002 0.00002 0.00004 -0.00003 -0.00001 0.00009 -0.00007 -0.00002 0.00002 0.00003 -0.00005 -0.00004 0.00002 0.00003 0.00001 -0.00001 -0.00001 0.00005 -0.00004 -0.00004 0.00000 0.00002 0.00000 0.00003 0.00000 -0.00003 -0.00012 0.00008 0.00004 0.00001 -0.00004 0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00002 -0.00002 -0.00002 0.00000 0.00001 0.00002 -0.00003 -0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00005 -0.00005 0.00000 0.00000 0.00002 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00003 -0.00004 0.00000 -0.00002 -0.00003 0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00023 -0.00037 0.00008 0.00006 -0.00014 -0.00009 -0.00005 -0.00003 -0.00017 -0.00016 -0.00001 -0.00002 0.00003 0.00007 0.00010 -0.00007 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00014 0.00011 -0.00003 0.00002 0.00000 0.00001 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0.00006 -0.00007 -0.00028 -0.00041 -0.00023 -0.00008 0.00011 -0.00233 -0.00244 -0.00248 -0.00246 -0.00256 -0.00260 -0.00020 0.00001 -0.00007 0.00014 0.00030 0.00025 0.00018 0.00013 0.00013 0.00017 -0.00004 0.00000 -0.00010 -0.00014 -0.00005 -0.00009 0.00022 -0.00007 0.00018 0.00006 -0.00006 0.00002 -0.00007 -0.00006 0.00011 0.00004 0.00011 0.00009 -0.00004 0.00005 0.00004 0.00002 -0.00005 0.00001 0.00000 0.00001 -0.00001 0.00003 0.00003 0.00001 -0.00002 0.00002 0.00000 0.00005 0.00000 0.00001 -0.00001 0.00004 -0.00005 -0.00005 0.00006 -0.00001 -0.00020 -0.00038 -0.00008 0.00002 0.00006 -0.00024 -0.00032 -0.00012 0.00005 0.00000 -0.00006 0.00018 -0.00008 -0.00010 0.00008 0.00000 -0.00001 -0.00001 -0.00005 -0.00001 0.00000 -0.00013 -0.00020 0.00016 0.00014 0.00004 0.00009 -0.00001 -0.00008 -0.00013 0.00010 0.00003 0.00006 -0.00015 0.00009 -0.00013 0.00014 -0.00001 0.00000 -0.00005 0.00006 -0.00004 0.00010 -0.00006 0.00001 0.00003 0.00002 -0.00008 -0.00007 0.00010 -0.00004 -0.00005 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-0.00002 -0.00004 0.00011 -0.00018 -0.00034 -0.00018 -0.00043 -0.00059 -0.00043 0.00006 -0.00007 0.00032 0.00018 0.00003 0.00020 -0.00022 -0.00005 0.00006 0.00012 -0.00008 -0.00002 0.00014 0.00007 -0.00003 -0.00009 2.64816 2.02995 2.64593 1.88383 2.85644 2.81710 2.80782 2.80411 2.79049 2.78817 2.87524 2.67273 2.67972 2.88353 2.67680 2.68017 2.09487 2.10065 2.09631 2.11888 2.07182 2.68131 2.65786 2.07031 2.08301 2.10043 2.08515 2.10191 2.08511 2.08505 2.08454 2.11713 2.08818 2.08831 2.11759 2.08826 1.81072 1.86786 1.95023 1.95623 1.95320 1.96516 1.96067 1.95748 2.14045 2.06295 2.07841 2.10085 2.09614 2.08551 1.94117 1.85271 1.93552 1.91574 1.93967 1.87581 1.97613 1.86326 1.95171 1.90928 1.90318 1.85575 2.11012 2.10756 2.06545 2.14204 2.04266 2.09839 2.09525 2.11317 2.07470 2.07024 2.11430 2.09859 1.90618 1.95031 1.91087 1.89813 1.89619 1.90138 1.95634 1.91298 1.91132 1.89678 1.89209 1.89317 1.91226 1.97172 1.91482 1.88502 1.89110 1.88703 1.91307 1.98198 1.91546 1.87966 1.88685 1.88421 0.23366 -2.89232 0.00477 -3.12569 -1.26696 2.93322 0.90097 2.80777 0.72476 -1.30748 0.93396 -1.16691 3.00819 -3.13912 1.04319 -1.06490 1.07009 -1.03758 -3.11247 -1.13675 3.03876 0.96387 -1.18166 2.99954 0.97669 2.87137 0.76938 -1.25347 0.96540 -1.13700 3.03943 -3.08594 1.09484 -1.01191 -3.06225 1.11798 -0.99253 0.98671 -1.11625 3.05643 2.57385 -1.66434 0.40826 -0.62470 1.42030 -2.79028 3.06902 -0.08383 -0.01514 3.11519 0.08095 -3.07674 -3.11552 0.00998 -0.72451 1.35111 -2.90925 2.45685 -1.75071 0.27212 -3.09054 0.06204 0.01152 -3.11908 3.09956 -0.05365 -0.00261 3.12737 -0.00548 3.12508 -3.13187 -0.00131 3.12786 -0.00242 -0.00237 -3.13265 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000176 0.000034 0.007515 0.001567 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.299350e-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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 11 11 13 13 13 14 14 14 15 15 15 16 16 16 10 35 12 36 7 13 14 8 15 16 7 9 10 8 9 11 17 18 19 20 21 12 12 22 23 24 25 26 27 28 29 30 31 32 33 34 1.4011 1.0744 1.4 0.9968 1.5117 1.4908 1.4859 1.4839 1.4767 1.4755 1.5215 1.4143 1.4181 1.5258 1.4164 1.4183 1.1086 1.1116 1.1093 1.1213 1.0964 1.4189 1.4064 1.0956 1.1023 1.1115 1.1034 1.1123 1.1034 1.1033 1.1031 1.1203 1.105 1.1051 1.1205 1.1051 -DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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|-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 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 10 12 7 7 13 8 8 15 7 7 9 8 8 9 3 3 3 5 5 17 4 4 4 6 6 19 5 5 6 1 1 5 6 6 12 2 2 10 3 3 3 23 23 24 3 3 3 26 26 27 4 4 4 29 29 30 4 4 4 32 32 33 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 35 36 13 14 14 15 16 16 9 10 10 9 11 11 5 17 18 17 18 18 6 19 20 19 20 20 6 21 21 5 12 12 12 22 22 10 11 11 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 103.7522 107.0433 111.743 112.0762 111.9016 112.5918 112.3467 112.1558 122.6292 118.1986 119.093 120.3682 120.0931 119.4994 111.2186 106.148 110.8926 109.7655 111.143 107.4769 113.219 106.7718 111.8337 109.3839 109.034 106.3276 120.893 120.7569 118.347 122.7402 117.0319 120.2217 120.0457 121.0886 118.8623 118.6193 121.1351 120.2425 109.2146 111.7455 109.4783 108.7609 108.6381 108.9476 112.0864 109.6034 109.5055 108.6855 108.4169 108.4662 109.5614 112.968 109.7184 108.009 108.34 108.1242 109.6144 113.5583 109.7499 107.6996 108.0969 107.9599 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 35 35 36 36 13 13 13 14 14 14 7 7 7 14 14 14 7 7 7 13 13 13 15 15 15 16 16 16 8 8 8 16 16 16 8 8 8 15 15 15 9 9 9 10 10 10 7 7 10 10 7 7 9 9 9 9 9 11 11 11 8 8 11 11 8 8 9 9 1 1 5 5 6 6 22 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 10 10 12 12 7 7 7 7 7 7 13 13 13 13 13 13 14 14 14 14 14 14 8 8 8 8 8 8 15 15 15 15 15 15 16 16 16 16 16 16 7 7 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 5 12 10 11 5 17 18 5 17 18 23 24 25 23 24 25 26 27 28 26 27 28 6 19 20 6 19 20 29 30 31 29 30 31 32 33 34 32 33 34 3 17 18 3 17 18 6 21 6 21 1 12 1 12 4 19 20 4 19 20 5 21 5 21 12 22 12 22 2 11 2 11 2 10 2 13.4238 -165.6734 0.2737 -179.0847 -72.6581 167.9961 51.561 160.8217 41.476 -74.9591 53.5225 -66.8555 172.3555 -179.8623 59.7597 -61.0293 61.3127 -59.4536 -178.3263 -65.1215 174.1122 55.2395 -67.5769 171.9933 56.0769 164.6392 44.2093 -71.707 55.3139 -65.1467 174.1355 -176.8016 62.7378 -57.98 -175.4784 64.0252 -56.9027 56.5071 -63.9893 175.0828 147.4789 -95.3572 23.4016 -35.791 81.3728 -159.8683 175.8495 -4.8035 -0.8525 178.4945 4.6476 -176.2831 -178.5038 0.5656 -41.501 77.4327 -166.6776 140.7922 -100.274 15.6157 -177.0787 3.5589 0.6416 -178.7208 177.5898 -3.0855 -0.1369 179.1878 -0.3172 179.0471 -179.4384 -0.0741 179.2054 -0.1426 -0.1342 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 204.1405999999999 AuxInfo=1/0/N:15,16,13,14,9,11,8,7,6,5,12,10,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,9.3,10.3,11.3,12.3/rA:36OONNC3C3CCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s5;s4s6;s5s6;s1s5;s6;s2s10s11;s3;s3;s4;s4;s7;s7;s8;s8;s9;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.690861 0.000000 2.782281 5.190434 0.000000 6.403986 5.949092 6.355939 0.000000 2.469980 3.704977 2.480693 4.302678 0.000000 4.166176 3.649496 4.864722 2.479261 2.445060 0.000000 3.015965 4.981373 1.503633 5.255864 1.508484 3.813174 0.000000 5.676004 4.882544 6.193248 1.502889 3.827186 1.510915 5.036681 0.000000 3.712533 4.154381 3.707347 2.950504 1.407197 1.396986 2.516875 2.524003 0.000000 1.373287 2.435272 2.926797 5.053607 1.399114 2.799424 2.546775 4.310035 2.410116 0.000000 3.640870 2.366120 5.123038 3.649957 2.841792 1.406936 4.348825 2.516788 2.433342 2.448948 0.000000 2.342710 1.371889 4.315440 4.782266 2.445638 2.407845 3.846222 3.789064 2.782719 1.422322 1.391839 0.000000 3.500443 5.527997 1.493190 6.173031 3.058738 5.053588 2.469375 6.275845 4.005596 3.493448 5.345054 4.671399 0.000000 3.932699 6.514886 1.493090 7.567438 3.784962 6.196915 2.463333 7.465534 4.945672 4.282254 6.526615 5.699999 2.456377 0.000000 6.430293 5.865205 6.418556 1.493349 4.617323 3.000183 5.608490 2.466301 3.504632 5.176529 3.825266 4.836428 5.919478 7.721552 0.000000 7.845162 7.238015 7.758909 1.494404 5.708867 3.790963 6.586504 2.453197 4.318265 6.481425 4.892947 6.130767 7.586947 8.898288 2.450652 0.000000 3.279957 5.304708 2.137682 5.867675 2.136278 4.298138 1.116768 5.483035 3.070217 2.976107 4.787630 4.245562 3.418936 2.588575 6.421395 7.108123 0.000000 4.073726 5.840253 2.187787 4.917674 2.165092 4.011111 1.112971 4.987090 2.618544 3.442757 4.840805 4.604377 2.706927 2.846950 5.326504 6.147364 1.783461 0.000000 6.108083 5.438501 6.563767 2.129116 4.178910 2.140666 5.253324 1.116100 2.881263 4.762712 3.149799 4.340437 6.845146 7.715306 3.416646 2.613339 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0.51581 0.28797 0.51531 0.26486 0.51455 0.26172 0.51627 0.28804 0.51498 0.25761 0.43895 0.15797 0.46766 0.15188 1.6622 -3.6338 -0.2029 4.0011 -79.8347 -100.9627 -96.2546 -6.4407 -0.2447 0.2933 12.5160 -8.6120 -3.9040 -6.4407 -0.2447 0.2933 21.8553 6.1376 10.4562 20.9915 -7.2693 1.1873 8.2235 3.0082 2.1316 -4.4031 -3957.9365 -1625.8490 -461.9087 -1.6852 -27.2777 75.0495 7.5885 -24.9431 2.5221 -898.3386 -751.2460 -343.0601 -4.3525 -9.9614 19.2158 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 0 204.1405999999999 AuxInfo=1/0/N:15,16,13,14,9,11,8,7,6,5,12,10,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,9.3,10.3,11.3,12.3/rA:36OONNC3C3CCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s5;s4s6;s5s6;s1s5;s6;s2s10s11;s3;s3;s4;s4;s7;s7;s8;s8;s9;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.726405 0.000000 2.558973 5.064018 0.000000 6.516178 6.119789 6.528845 0.000000 2.474485 3.725854 2.502962 4.353672 0.000000 4.230770 3.735460 4.918904 2.513070 2.462449 0.000000 2.901089 4.945050 1.511674 5.369095 1.521458 3.872846 0.000000 5.755850 4.995496 6.287469 1.483921 3.858596 1.525836 5.126315 0.000000 3.745380 4.219667 3.775004 2.974648 1.414312 1.416430 2.575971 2.553370 0.000000 1.401111 2.424165 2.861950 5.143917 1.418051 2.831211 2.522830 4.356351 2.441612 0.000000 3.702205 2.444227 5.105306 3.731330 2.841092 1.418308 4.360245 2.551463 2.448739 2.449820 0.000000 2.404924 1.400030 4.254506 4.890682 2.459653 2.446845 3.835600 3.843756 2.819996 1.418948 1.406406 0.000000 3.280229 5.418106 1.490783 6.458986 3.097465 5.160739 2.485405 6.440205 4.115761 3.443538 5.371942 4.636886 0.000000 3.644839 6.318227 1.485897 7.771173 3.803327 6.256576 2.486255 7.579906 5.028723 4.186223 6.489083 5.599534 2.466350 0.000000 6.614244 6.169580 6.585503 1.476695 4.675027 3.066564 5.686845 2.462982 3.504877 5.330442 4.009432 5.050152 6.189907 7.906217 0.000000 7.919837 7.407171 7.886418 1.475500 5.712557 3.810916 6.644179 2.458471 4.304102 6.534712 4.971890 6.221543 7.850994 9.056342 2.449722 0.000000 3.194341 5.284399 2.108621 5.944707 2.164385 4.363624 1.108587 5.571467 3.131960 2.974163 4.811130 4.251389 3.400508 2.547513 6.471779 7.116893 0.000000 3.951216 5.839592 2.172405 5.098591 2.184164 4.133227 1.111607 5.157880 2.726947 3.433779 4.906392 4.629250 2.694669 2.883786 5.401133 6.282588 1.790200 0.000000 6.192701 5.498468 6.712766 2.093476 4.256934 2.163870 5.415125 1.109322 2.973993 4.816338 3.137810 4.363441 7.065196 7.894448 3.387926 2.550665 5.656214 5.444436 0.000000 6.205848 4.947570 7.048977 2.167224 4.625850 2.168250 6.006688 1.121256 3.455073 4.845530 2.626367 4.027490 7.125541 8.406234 2.729539 2.848709 6.479307 6.129428 1.785264 0.000000 4.653754 5.315675 4.150159 2.666119 2.188205 2.164021 2.817366 2.732012 1.096367 3.443360 3.432460 3.915970 4.423395 5.243453 3.347651 3.840502 3.331583 2.533704 3.011126 3.790529 0.000000 4.564087 2.669849 6.159771 4.055043 3.936474 2.194669 5.455248 2.776138 3.450140 3.434752 1.095568 2.160039 6.365119 7.549966 4.274395 5.118081 5.881024 5.988453 3.334197 2.392119 4.345937 0.000000 3.091168 4.740804 2.125811 5.692559 2.707304 4.394350 2.672527 5.650876 3.544283 2.952672 4.548426 3.925531 1.102281 3.413453 5.302516 7.124984 3.715807 2.916809 6.384858 6.241286 3.973212 5.484136 0.000000 4.307323 6.383558 2.164627 6.481239 3.640319 5.579628 2.821714 6.698915 4.422516 4.297665 6.025834 5.477255 1.111486 2.751163 6.186533 7.787014 3.728186 2.576002 7.306234 7.466287 4.460460 7.032903 1.799584 0.000000 3.555288 5.728412 2.130013 7.442964 4.010026 6.050118 3.434994 7.375743 5.108452 4.056155 6.076459 5.185992 1.103409 2.723226 7.071967 8.857625 4.223456 3.745334 8.039362 7.980700 5.495852 7.009928 1.791632 1.802598 0.000000 4.595962 7.184708 2.165143 7.812110 4.252245 6.616332 2.783979 7.810509 5.282445 4.919361 7.056617 6.328945 2.797947 1.112255 7.957114 9.014903 2.869374 2.742943 8.098068 8.716585 5.267776 8.142079 3.790479 2.621477 3.182483 0.000000 3.693638 6.348670 2.127321 8.085648 3.994302 6.422871 2.727572 7.751287 5.233490 4.294321 6.605381 5.682350 3.416504 1.103388 8.393292 9.324356 2.324880 3.286378 7.931005 8.587641 5.486290 7.651440 4.236639 3.781058 3.696156 1.800259 0.000000 3.952572 6.648104 2.126046 8.612241 4.600182 7.034990 3.438725 8.410409 5.884937 4.747879 7.124754 6.112314 2.676645 1.103342 8.615649 9.945023 3.584476 3.862729 8.800049 9.169393 6.176948 8.146278 3.688019 3.041247 2.463988 1.797190 1.790545 0.000000 5.692424 5.403088 5.681287 2.118550 3.916009 2.683596 4.939314 2.678465 2.967282 4.484420 3.474187 4.297340 5.203839 7.048637 1.103100 3.399448 5.816391 4.747955 3.711516 3.006218 3.024988 3.897038 4.265102 5.283485 6.038775 7.170898 7.588960 7.688422 0.000000 7.166688 6.314885 7.426412 2.174123 5.454672 3.577358 6.597600 2.814778 4.323108 5.893924 4.233481 5.367265 6.991289 8.804256 1.120302 2.782532 7.379876 6.412324 3.756119 2.614236 4.330347 4.216417 6.024117 7.074116 7.796059 8.930200 9.284791 9.463192 1.798901 0.000000 7.333747 7.143513 6.959853 2.121999 5.299551 4.011215 6.091741 3.413074 4.175890 6.105019 5.039205 5.991446 6.437253 8.192142 1.105040 2.689028 6.912279 5.619790 4.205177 3.767621 3.782275 5.366891 5.627592 6.246482 7.323842 8.103325 8.757086 8.895984 1.790266 1.801779 0.000000 8.534742 8.235151 8.210118 2.119686 6.241519 4.607659 7.004654 3.409865 4.873487 7.185023 5.833542 7.008196 8.052685 9.317905 2.675632 1.105097 7.532935 6.483676 3.570791 3.848660 4.235673 6.056471 7.372722 7.840989 9.064024 9.156492 9.665601 10.198305 3.672406 3.101629 2.438653 0.000000 8.481380 7.620901 8.694963 2.180441 6.437651 4.282968 7.505837 2.809237 5.045818 7.087181 5.223315 6.566010 8.617370 9.934616 2.800908 1.120534 7.996204 7.232752 2.944966 2.747806 4.754331 5.133451 7.806685 8.625752 9.577618 9.962731 10.202043 10.786757 3.812794 2.669092 3.142143 1.797161 0.000000 8.075085 7.641670 8.041326 2.121371 5.824795 4.014735 6.684554 2.688792 4.424908 6.695591 5.209325 6.433714 8.197203 9.120775 3.402145 1.105063 6.991566 6.338376 2.302334 3.215015 3.900877 5.391848 7.562176 8.143186 9.242039 9.065243 9.269677 10.075739 4.223625 3.805801 3.676587 1.789155 1.800110 0.000000 1.074437 3.758538 1.557519 6.701006 2.442005 4.637681 2.288765 6.140191 3.841299 1.957873 4.396395 3.246440 2.446764 2.594667 6.772720 8.108041 2.644962 3.297974 6.575068 6.725976 4.566433 5.356131 2.577426 3.444107 2.734041 3.554090 2.781828 2.915245 5.829123 7.448542 7.358266 8.609588 8.777215 8.261953 0.000000 2.145021 0.996819 4.643916 6.809782 3.803838 4.388773 4.780484 5.762916 4.596970 2.389828 3.241166 1.942113 5.064528 5.782632 6.832952 8.150202 5.071756 5.762616 6.249111 5.827057 5.676686 3.625902 4.535004 6.105315 5.231593 6.732576 5.788135 5.996066 5.981997 7.067367 7.743850 8.928121 8.445817 8.368277 3.195045 0.000000 0.7567110 0.2919835 0.2330256 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= 197 197 197 197 197 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 46756 LenC2= 8430 LenP2D= 27429. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 4.04D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 195 195 195 195 195 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -727.948194259250 -728.036295238336 -0.088100979087 -728.213918070543 -0.177622832207 -728.226785306651 -0.012867236108 -728.240349349952 -0.013564043301 -728.241508367672 -0.001159017721 -728.241549739335 -0.000041371663 -728.241557692649 -0.000007953314 -728.241622176177 -0.000064483528 -728.241621756796 0.000000419381 -728.241622448152 -0.000000691356 -728.241622493719 -0.000000045568 -728.241622502163 -0.000000008444 -728.241622502623 -0.000000000460 -728.241622502689 -0.000000000066 -728.241622502670 0.000000000019 -728.241622503 16 7.249554744474e+02 -3.979525974320e+03 1.385640165138e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216272. IVT= 141022 IEndB= 141022 NGot= 402653184 MDV= 200497113 LenX= 200497113 LenY= 200456672 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.53951538e-01 -1.42964717e+00 -7.98337418e-02 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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.032962992 0.001489673 -0.002848497 0.018180461 0.020055760 -0.006954268 0.002252418 -0.010337948 0.004373998 -0.015216167 0.011193272 -0.001913010 -0.006653609 -0.010150449 0.001423748 -0.012955502 0.007937402 -0.000502138 0.005974000 0.006812665 0.005512868 0.001221272 -0.011882791 0.006432836 0.001148087 -0.006014899 0.001949358 -0.013838191 0.008252664 -0.001727809 -0.000836886 -0.006410401 0.002341880 -0.002006689 -0.008423994 0.002953525 0.001045835 0.014904721 -0.003133304 0.005638031 0.012877276 -0.001983155 0.012164189 -0.010030173 0.006991195 0.013126049 -0.011525458 0.002921884 0.003311197 -0.001711985 -0.005170917 0.000872654 -0.000558105 -0.002148466 -0.002304779 -0.002318016 -0.004437420 -0.001530495 0.001871784 -0.003201654 -0.001463732 -0.002588650 0.000005294 -0.002872955 0.003465703 -0.001171272 -0.000021299 -0.000329401 0.000917479 -0.001573815 -0.008309937 0.003945312 0.002112047 -0.000282773 -0.000746840 -0.005202237 -0.007283149 -0.000172469 -0.000604190 0.000283082 0.001850113 0.000820849 -0.000516891 -0.001569612 -0.000076535 0.000786904 0.000280597 -0.007892221 0.008073280 -0.001609506 -0.001816814 -0.002391636 -0.000888269 -0.000997994 -0.001476159 -0.001876343 -0.005699657 0.008746861 -0.003743992 -0.000131878 0.001077759 0.002697076 -0.010698111 -0.002280931 -0.000065870 -0.006436325 -0.003005062 0.001267647 0.032962992 0.006993019 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -728.252496952589 -728.252566558383 -0.000069605794 -728.252565468142 0.000001090242 -728.252661050871 -0.000095582729 -728.252660886522 0.000000164349 -728.252661246879 -0.000000360357 -728.252661316249 -0.000000069370 -728.252661327078 -0.000000010829 -728.252661327144 -0.000000000066 -728.252661327254 -0.000000000110 -728.252661327212 0.000000000042 -728.252661327 11 7.246448513266e+02 -3.969055387506e+03 1.380529287593e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216272. IVT= 141022 IEndB= 141022 NGot= 402653184 MDV= 200497113 LenX= 200497113 LenY= 200456672 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= 20100 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 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 -18.767136 -18.750166 -14.037958 -13.983354 -9.944132 -9.942723 -9.942124 -9.936932 -9.930934 -9.913233 -9.905170 -9.904429 -9.899683 -9.894946 -9.886614 -9.884121 -0.954535 -0.923545 -0.865126 -0.829260 -0.761539 -0.699756 -0.667812 -0.662084 -0.635741 -0.628389 -0.608971 -0.561835 -0.542372 -0.535435 -0.510499 -0.470952 -0.457506 -0.443775 -0.434088 -0.425570 -0.419052 -0.412049 -0.398863 -0.387685 -0.374543 -0.372452 -0.367356 -0.357189 -0.352265 -0.345082 -0.342724 -0.339536 -0.337420 -0.319735 -0.315211 -0.313215 -0.307589 -0.291437 -0.280916 -0.279038 -0.256959 -0.211199 -0.193155 -0.162491 -0.154495 -0.021176 -0.008828 0.045401 0.072133 0.081620 0.084304 0.088133 0.096409 0.108268 0.109031 0.117214 0.118633 0.124779 0.132264 0.138133 0.139386 0.144761 0.146885 0.158645 0.163900 0.168884 0.171204 0.174601 0.179131 0.184277 0.195286 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31.500063 31.527484 41.547781 41.590758 29.117088 29.116832 22.049906 22.050192 15.954962 15.957271 15.953912 15.957477 15.957241 15.957568 15.957770 15.954096 15.957697 15.955352 15.953870 15.953714 2.461664 2.557531 1.845490 1.743643 1.582352 1.564952 1.677164 1.428685 1.579932 1.424377 1.666149 1.532169 1.606560 1.470300 1.612757 1.361263 1.555278 1.181377 1.305976 1.297702 1.284847 1.124175 1.301532 1.212549 1.161004 1.216037 1.409551 1.282834 1.222263 1.213588 1.278249 1.268988 1.194809 1.295857 1.347413 1.445124 1.780715 1.757285 2.037548 1.889913 1.391212 1.981695 1.470282 1.817714 1.676978 1.541341 1.634960 1.409471 1.734354 1.373438 1.189867 1.303389 1.303615 1.414738 1.333305 1.383752 1.207067 1.318413 1.421744 1.225706 1.283673 1.129150 1.341222 1.160690 1.346835 1.282361 1.391725 1.088624 1.347037 1.457204 1.563116 1.599517 1.379406 1.236924 1.503883 1.725973 1.725611 1.450860 1.643259 1.382512 1.515754 1.578080 1.286534 1.630594 1.414125 1.343932 1.447336 1.871757 1.290392 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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 -18.76714 -18.75017 -14.03796 -13.98335 -9.94413 -9.94272 -9.94212 -9.93693 -9.93093 -9.91323 -9.90517 -9.90443 -9.89968 -9.89495 -9.88661 -9.88412 -0.95454 -0.92355 -0.86513 -0.82926 -0.76154 -0.69976 -0.66781 -0.66208 -0.63574 -0.62839 -0.60897 -0.56184 -0.54237 -0.53544 -0.51050 -0.47095 -0.45751 -0.44378 -0.43409 -0.42557 -0.41905 -0.41205 -0.39886 -0.38768 -0.37454 -0.37245 -0.36736 -0.35719 -0.35227 -0.34508 -0.34272 -0.33954 -0.33742 -0.31974 -0.31521 -0.31321 -0.30759 -0.29144 -0.28092 -0.27904 -0.25696 -0.21120 -0.19315 -0.16249 -0.15450 -0.02118 -0.00883 0.04540 0.07213 0.08162 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|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 1.13229 0.85947 0.93760 0.91559 0.99158 1.18761 1.27122 0.25555 0.40289 0.53110 1.13230 0.85945 0.94744 0.90156 1.06325 1.09846 1.29365 0.26752 0.36581 0.51829 1.15942 0.83093 0.82108 0.78039 0.92604 1.16241 0.91390 0.12777 0.43625 0.08875 1.15941 0.83094 0.83392 0.72336 1.02138 1.04996 0.93574 0.21378 0.24841 0.07789 1.17428 0.81398 0.74314 0.38410 0.91686 0.87674 0.82451 -0.16068 -0.22147 0.23422 1.17437 0.81400 0.75228 0.38620 0.89395 0.90670 0.78892 -0.16767 -0.27150 0.19170 1.17434 0.81408 0.72747 0.69009 0.82089 0.92657 0.88384 0.10304 0.19520 0.16043 1.17433 0.81411 0.72864 0.68798 0.88637 0.83109 0.91974 0.12381 0.13456 0.20676 1.17432 0.81395 0.74074 0.60363 0.90535 0.93442 0.79140 0.11756 0.28710 0.25184 1.17434 0.81384 0.75625 0.39736 0.77909 0.93534 0.84826 0.04165 0.12724 0.21772 1.17431 0.81403 0.74373 0.57445 0.90743 0.92534 0.80522 0.21172 0.20111 0.25593 1.17438 0.81393 0.76807 0.31695 0.94501 0.78222 0.82570 -0.04653 0.02025 0.19689 1.17428 0.81432 0.73297 0.69092 0.95769 0.93362 0.78476 0.22290 0.20531 0.08192 1.17429 0.81433 0.73463 0.68775 0.84017 0.90498 0.92980 0.12616 0.18117 0.20451 1.17429 0.81434 0.73318 0.69266 0.94991 0.93627 0.78955 0.22454 0.22304 0.08628 1.17430 0.81433 0.73471 0.68264 0.81713 0.92720 0.92815 0.11349 0.21058 0.21178 0.51135 0.24764 0.51205 0.26231 0.51336 0.26878 0.51208 0.29456 0.51185 0.21767 0.51196 0.23300 0.50969 0.22518 0.50959 0.27856 0.51209 0.25545 0.50967 0.27580 0.51201 0.24640 0.51189 0.25575 0.51221 0.23967 0.50852 0.30470 0.51389 0.26940 0.51334 0.26641 0.50901 0.30448 0.51369 0.26134 0.42752 0.14973 0.47029 0.14835 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 O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.484895 -0.447731 -0.246924 -0.094800 0.414298 0.531037 -0.495938 -0.507395 -0.620313 -0.091091 -0.613280 0.203141 -0.598695 -0.597792 -0.624072 -0.614295 0.241011 0.225636 0.217866 0.193359 0.270481 0.255041 0.265122 0.211846 0.232460 0.214522 0.241592 0.232361 0.248116 0.186780 0.216718 0.220251 0.186508 0.224965 0.422751 0.381361 0.00000 6.75691253e-01 -1.89478083e+00 -9.84392529e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7174 -4.8161 -0.2502 5.1192 -79.0299 -102.0722 -96.5448 -9.5455 -0.6888 0.6195 13.5191 -9.5232 -3.9958 -9.5455 -0.6888 0.6195 31.1853 -3.1475 10.6929 15.2275 -18.0217 1.3311 9.3519 3.0717 3.2757 -3.8205 -4163.1229 -1601.1501 -447.3598 -46.0723 -33.7174 38.8188 6.5074 -21.2451 -6.0166 -922.0170 -783.4057 -334.3651 -6.9695 -1.1873 8.3941 0 -728.2526613 6.211E-9 5.194E-5 10.0510926,-7.0802943,-2.9707982,-7.0968793,-0.5120868,0.4605562 C01 [X(C12H20N2O2)] 0.6756913 -1.8947808 -0.0984393 @ 0.000284119 -0.000108237 -0.000054261 -0.000035388 0.000142501 -0.000035143 -0.000006263 -0.000039802 0.000024160 -0.000019126 -0.000008383 -0.000003185 0.000073846 -0.000008295 0.000016336 -0.000044896 0.000052292 0.000027345 0.000106856 0.000011009 -0.000046243 -0.000010890 -0.000006875 -0.000009952 0.000025187 0.000013111 -0.000024592 -0.000258337 -0.000028555 -0.000012359 -0.000022941 -0.000011569 -0.000003260 0.000071421 -0.000123436 0.000031230 -0.000006110 0.000043033 0.000038983 -0.000040560 0.000046822 -0.000028306 -0.000003331 -0.000014906 0.000009418 0.000052406 -0.000009056 0.000017551 -0.000015646 0.000000819 -0.000014868 -0.000012173 0.000007394 0.000010267 -0.000034436 -0.000008083 0.000003079 -0.000019650 -0.000012312 -0.000004661 -0.000008592 0.000011626 0.000002505 -0.000015394 -0.000032246 0.000009977 -0.000016275 -0.000008501 -0.000001006 -0.000003433 0.000000998 -0.000009620 -0.000000221 -0.000019032 -0.000013714 0.000015664 -0.000009011 0.000005847 -0.000000429 -0.000010599 0.000004865 0.000017427 -0.000020518 -0.000013575 -0.000017275 0.000016132 0.000000117 0.000000358 -0.000001600 -0.000011398 -0.000023198 0.000013044 0.000023271 0.000003608 0.000012978 -0.000005418 -0.000013142 0.000008363 0.000002905 0.000007808 0.000026172 0.000008186 -0.000102058 0.000112517 0.000057310 0.000071063 -0.000037795 -0.000001789 204.1405999999999 AuxInfo=1/0/N:15,16,13,14,9,11,8,7,6,5,12,10,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,9.3,10.3,11.3,12.3/rA:36OONNC3C3CCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s5;s4s6;s5s6;s1s5;s6;s2s10s11;s3;s3;s4;s4;s7;s7;s8;s8;s9;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000236602 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C12H20N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 204.1405999999999 0 1 AuxInfo=1/0/N:15,16,13,14,9,11,8,7,6,5,12,10,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,9.3,10.3,11.3,12.3/rA:36OONNC3C3CCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s5;s4s6;s5s6;s1s5;s6;s2s10s11;s3;s3;s4;s4;s7;s7;s8;s8;s9;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7162.inp" -scrdir="/scratch/" chk=000236602-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 000236602 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000286 0.000053 0.008665 0.003076 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.033232e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1135.6286003922 200 464 200 61 61 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 36 36 36 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 0 204.1405999999999 AuxInfo=1/0/N:15,16,13,14,9,11,8,7,6,5,12,10,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,9.3,10.3,11.3,12.3/rA:36OONNC3C3CCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s5;s4s6;s5s6;s1s5;s6;s2s10s11;s3;s3;s4;s4;s7;s7;s8;s8;s9;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.726406 0.000000 2.558973 5.064019 0.000000 6.516178 6.119789 6.528844 0.000000 2.474485 3.725855 2.502962 4.353672 0.000000 4.230770 3.735460 4.918904 2.513070 2.462449 0.000000 2.901089 4.945050 1.511674 5.369095 1.521457 3.872845 0.000000 5.755850 4.995496 6.287469 1.483921 3.858596 1.525837 5.126315 0.000000 3.745380 4.219668 3.775005 2.974648 1.414312 1.416430 2.575971 2.553370 0.000000 1.401111 2.424166 2.861950 5.143917 1.418051 2.831211 2.522829 4.356351 2.441612 0.000000 3.702205 2.444227 5.105306 3.731330 2.841092 1.418307 4.360244 2.551464 2.448739 2.449820 0.000000 2.404924 1.400030 4.254507 4.890682 2.459654 2.446844 3.835600 3.843756 2.819997 1.418948 1.406406 0.000000 3.280229 5.418106 1.490782 6.458986 3.097465 5.160738 2.485405 6.440205 4.115761 3.443537 5.371941 4.636886 0.000000 3.644839 6.318228 1.485896 7.771173 3.803327 6.256575 2.486255 7.579906 5.028723 4.186222 6.489082 5.599534 2.466349 0.000000 6.614245 6.169581 6.585503 1.476695 4.675027 3.066564 5.686845 2.462982 3.504877 5.330442 4.009433 5.050152 6.189906 7.906217 0.000000 7.919838 7.407172 7.886419 1.475500 5.712557 3.810917 6.644180 2.458471 4.304102 6.534713 4.971891 6.221543 7.850994 9.056342 2.449722 0.000000 3.194340 5.284399 2.108621 5.944706 2.164384 4.363624 1.108587 5.571467 3.131960 2.974163 4.811129 4.251389 3.400508 2.547513 6.471779 7.116893 0.000000 3.951215 5.839593 2.172405 5.098590 2.184163 4.133227 1.111607 5.157881 2.726947 3.433779 4.906391 4.629250 2.694668 2.883786 5.401133 6.282589 1.790200 0.000000 6.192701 5.498468 6.712766 2.093477 4.256934 2.163871 5.415125 1.109323 2.973993 4.816337 3.137809 4.363441 7.065196 7.894448 3.387927 2.550666 5.656214 5.444436 0.000000 6.205848 4.947570 7.048977 2.167224 4.625850 2.168250 6.006687 1.121256 3.455073 4.845530 2.626367 4.027490 7.125540 8.406233 2.729539 2.848709 6.479306 6.129428 1.785264 0.000000 4.653754 5.315675 4.150159 2.666118 2.188205 2.164021 2.817366 2.732012 1.096366 3.443359 3.432460 3.915970 4.423395 5.243453 3.347650 3.840502 3.331582 2.533704 3.011126 3.790528 0.000000 4.564087 2.669849 6.159771 4.055042 3.936474 2.194668 5.455248 2.776137 3.450139 3.434752 1.095569 2.160039 6.365119 7.549966 4.274395 5.118080 5.881023 5.988452 3.334196 2.392118 4.345937 0.000000 3.091168 4.740804 2.125811 5.692559 2.707304 4.394350 2.672527 5.650876 3.544283 2.952671 4.548425 3.925531 1.102281 3.413452 5.302516 7.124984 3.715806 2.916809 6.384857 6.241285 3.973211 5.484135 0.000000 4.307323 6.383558 2.164626 6.481239 3.640318 5.579627 2.821713 6.698915 4.422516 4.297664 6.025833 5.477255 1.111485 2.751162 6.186533 7.787014 3.728186 2.576002 7.306234 7.466287 4.460460 7.032902 1.799584 0.000000 3.555288 5.728412 2.130013 7.442964 4.010025 6.050117 3.434994 7.375742 5.108452 4.056155 6.076458 5.185992 1.103409 2.723226 7.071966 8.857625 4.223455 3.745334 8.039362 7.980700 5.495852 7.009928 1.791632 1.802598 0.000000 4.595962 7.184709 2.165143 7.812110 4.252244 6.616332 2.783979 7.810509 5.282445 4.919361 7.056616 6.328945 2.797946 1.112256 7.957114 9.014903 2.869375 2.742943 8.098068 8.716585 5.267776 8.142078 3.790479 2.621477 3.182483 0.000000 3.693638 6.348670 2.127322 8.085648 3.994302 6.422871 2.727572 7.751288 5.233490 4.294321 6.605381 5.682350 3.416504 1.103388 8.393293 9.324357 2.324881 3.286378 7.931005 8.587641 5.486290 7.651440 4.236638 3.781058 3.696156 1.800260 0.000000 3.952572 6.648104 2.126046 8.612241 4.600182 7.034989 3.438725 8.410409 5.884937 4.747879 7.124753 6.112314 2.676645 1.103341 8.615649 9.945023 3.584475 3.862728 8.800049 9.169393 6.176948 8.146278 3.688019 3.041246 2.463988 1.797190 1.790544 0.000000 5.692423 5.403088 5.681287 2.118549 3.916009 2.683596 4.939314 2.678465 2.967282 4.484420 3.474187 4.297340 5.203839 7.048636 1.103100 3.399448 5.816390 4.747954 3.711516 3.006218 3.024987 3.897038 4.265101 5.283485 6.038775 7.170898 7.588960 7.688422 0.000000 7.166687 6.314885 7.426411 2.174123 5.454671 3.577358 6.597599 2.814776 4.323108 5.893923 4.233481 5.367265 6.991288 8.804256 1.120302 2.782531 7.379875 6.412323 3.756119 2.614235 4.330347 4.216416 6.024117 7.074115 7.796058 8.930200 9.284790 9.463191 1.798900 0.000000 7.333747 7.143513 6.959853 2.121999 5.299551 4.011215 6.091741 3.413074 4.175889 6.105019 5.039205 5.991445 6.437252 8.192141 1.105040 2.689028 6.912279 5.619789 4.205178 3.767621 3.782275 5.366890 5.627592 6.246481 7.323841 8.103324 8.757085 8.895983 1.790266 1.801778 0.000000 8.534742 8.235151 8.210118 2.119686 6.241519 4.607660 7.004654 3.409865 4.873487 7.185023 5.833542 7.008197 8.052685 9.317905 2.675632 1.105098 7.532935 6.483676 3.570792 3.848661 4.235673 6.056471 7.372722 7.840989 9.064024 9.156492 9.665601 10.198305 3.672406 3.101629 2.438653 0.000000 8.481380 7.620901 8.694962 2.180441 6.437650 4.282968 7.505836 2.809236 5.045817 7.087180 5.223315 6.566009 8.617369 9.934616 2.800907 1.120533 7.996204 7.232751 2.944966 2.747806 4.754330 5.133451 7.806684 8.625751 9.577617 9.962731 10.202042 10.786756 3.812794 2.669091 3.142143 1.797161 0.000000 8.075085 7.641670 8.041326 2.121371 5.824795 4.014736 6.684554 2.688791 4.424907 6.695591 5.209325 6.433713 8.197203 9.120775 3.402145 1.105063 6.991565 6.338376 2.302334 3.215015 3.900876 5.391847 7.562175 8.143186 9.242039 9.065243 9.269677 10.075739 4.223625 3.805800 3.676587 1.789156 1.800110 0.000000 1.074437 3.758538 1.557519 6.701005 2.442004 4.637680 2.288764 6.140191 3.841299 1.957872 4.396394 3.246440 2.446764 2.594667 6.772720 8.108041 2.644962 3.297974 6.575067 6.725975 4.566432 5.356130 2.577425 3.444106 2.734041 3.554090 2.781829 2.915245 5.829122 7.448541 7.358265 8.609587 8.777214 8.261952 0.000000 2.145021 0.996819 4.643916 6.809782 3.803839 4.388772 4.780485 5.762917 4.596970 2.389828 3.241166 1.942113 5.064528 5.782633 6.832953 8.150202 5.071756 5.762616 6.249111 5.827057 5.676686 3.625902 4.535004 6.105315 5.231593 6.732577 5.788136 5.996066 5.981997 7.067367 7.743850 8.928122 8.445817 8.368277 3.195045 0.000000 C12H20N2O2 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 0 204.1405999999999 AuxInfo=1/0/N:15,16,13,14,9,11,8,7,6,5,12,10,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,9.3,10.3,11.3,12.3/rA:36OONNC3C3CCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s5;s4s6;s5s6;s1s5;s6;s2s10s11;s3;s3;s4;s4;s7;s7;s8;s8;s9;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7567110 0.2919835 0.2330256 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= 46756 LenC2= 8430 LenP2D= 27429. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 4.04D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 195 195 195 195 195 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -727.973079503634 -728.051207364150 -0.078127860516 -728.225145407396 -0.173938043247 -728.242849475113 -0.017704067717 -728.251884537672 -0.009035062559 -728.252536512477 -0.000651974805 -728.252586188025 -0.000049675548 -728.252593471681 -0.000007283656 -728.252659608092 -0.000066136411 -728.252659612243 -0.000000004152 -728.252659802663 -0.000000190420 -728.252659847151 -0.000000044488 -728.252659854466 -0.000000007315 -728.252659854951 -0.000000000484 -728.252659854984 -0.000000000034 -728.252659854992 -0.000000000008 -728.252659855 16 7.246448633319e+02 -3.969055441293e+03 1.380529317713e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216608. IVT= 141358 IEndB= 141358 NGot= 402653184 MDV= 200496777 LenX= 200496777 LenY= 200456336 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= 20100 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206085778. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 8.48D-15 1.00D-09 XBig12= 3.08D+02 7.24D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 8.48D-15 1.00D-09 XBig12= 1.01D+02 1.63D+00. 108 vectors produced by pass 2 Test12= 8.48D-15 1.00D-09 XBig12= 2.23D-01 5.76D-02. 108 vectors produced by pass 3 Test12= 8.48D-15 1.00D-09 XBig12= 8.73D-05 8.18D-04. 56 vectors produced by pass 4 Test12= 8.48D-15 1.00D-09 XBig12= 7.48D-09 7.21D-06. 3 vectors produced by pass 5 Test12= 8.48D-15 1.00D-09 XBig12= 3.80D-13 8.01D-08. 2 vectors produced by pass 6 Test12= 8.48D-15 1.00D-09 XBig12= 5.15D-16 2.99D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 493 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.648 0.210 159.741 -3.567 7.777 107.109 325.255 -13.166 306.232 -9.953 30.322 171.444 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2094.600S 2017-12-16T00:27:31.000+01:00 -18.76714 -18.75017 -14.03796 -13.98335 -9.94413 -9.94272 -9.94212 -9.93693 -9.93093 -9.91323 -9.90517 -9.90443 -9.89968 -9.89495 -9.88661 -9.88412 -0.95454 -0.92355 -0.86513 -0.82926 -0.76154 -0.69976 -0.66781 -0.66208 -0.63574 -0.62839 -0.60897 -0.56184 -0.54237 -0.53544 -0.51050 -0.47095 -0.45751 -0.44378 -0.43409 -0.42557 -0.41905 -0.41205 -0.39886 -0.38768 -0.37454 -0.37245 -0.36736 -0.35719 -0.35226 -0.34508 -0.34272 -0.33954 -0.33742 -0.31973 -0.31521 -0.31321 -0.30759 -0.29144 -0.28092 -0.27904 -0.25696 -0.21120 -0.19316 -0.16249 -0.15449 -0.02118 -0.00883 0.04540 0.07213 0.08162 0.08430 0.08813 0.09641 0.10827 0.10903 0.11721 0.11863 0.12478 0.13227 0.13813 0.13939 0.14476 0.14689 0.15865 0.16390 0.16888 0.17120 0.17460 0.17913 0.18428 0.19529 0.19721 0.19821 0.20690 0.21403 0.22203 0.22859 0.24046 0.24186 0.25948 0.26597 0.26802 0.27464 0.28633 0.29102 0.29547 0.30122 0.30673 0.31553 0.32060 0.32653 0.33043 0.34169 0.35006 0.35165 0.36169 0.37185 0.38034 0.38273 0.40308 0.40885 0.41974 0.43539 0.44074 0.44279 0.44894 0.45389 0.47766 0.48860 0.51143 0.52261 0.53538 0.54375 0.56243 0.59038 0.59384 0.63566 0.65010 0.66388 0.67695 0.68232 0.69491 0.72359 0.73793 0.77171 0.78461 0.79443 0.80977 0.82809 0.84897 0.85538 0.88311 0.89657 0.91412 0.91792 0.93804 0.96169 0.96879 0.98306 1.00352 1.01425 1.02674 1.03654 1.04710 1.05764 1.07219 1.09077 1.10231 1.11342 1.12439 1.12739 1.13836 1.14629 1.15887 1.16147 1.16710 1.18958 1.22441 1.25512 1.26844 1.34350 1.36141 1.38664 1.43513 1.48255 1.52671 1.75396 1.80250 22.33254 22.51697 22.53784 22.57158 22.57376 22.59316 22.60327 22.64631 22.66362 22.69531 22.75101 22.81632 31.50006 31.52748 41.54778 41.59076 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 O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.484887 -0.447728 -0.246945 -0.094805 0.414344 0.531066 -0.495919 -0.507415 -0.620337 -0.091140 -0.613275 0.203126 -0.598685 -0.597781 -0.624076 -0.614278 0.241004 0.225631 0.217865 0.193361 0.270482 0.255044 0.265119 0.211845 0.232459 0.214518 0.241590 0.232359 0.248118 0.186783 0.216719 0.220247 0.186508 0.224964 0.422753 0.381363 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 O O N N C C C C C C C C C C C C -0.062134 -0.066364 -0.246945 -0.094805 0.414344 0.531066 -0.029285 -0.096188 -0.349855 -0.091140 -0.358232 0.203126 0.110738 0.090687 0.027544 0.017442 0.00000 -6.96656989e-01 -1.88716154e+00 9.89181521e-02 1.99648457e+02 2.09603597e-01 1.59740815e+02 -3.56672981e+00 7.77688729e+00 1.07108614e+02 -7.7041 -4.7746 -0.0004 0.0005 0.0006 9.1646 31.8847 49.8427 73.6115 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.8384 49.8402 73.5871 84.9911 96.0981 133.4455 173.7799 206.5663 214.5771 227.9336 230.2687 243.7650 247.1683 266.4401 274.1624 305.8450 331.6083 340.3171 351.4716 362.7512 428.8858 432.5436 438.5015 481.2311 516.8646 547.3371 559.9906 584.2973 621.0103 683.1862 735.9357 769.7861 808.5277 814.0775 876.3695 894.4621 947.7197 972.8510 987.6737 995.8950 1018.1979 1029.5829 1035.8331 1038.2119 1071.9790 1091.5002 1127.7473 1134.5534 1139.5960 1156.4685 1167.5844 1178.2407 1199.2427 1213.5136 1245.5465 1251.6445 1265.7655 1272.0856 1282.2787 1329.0381 1341.9345 1357.3396 1389.5288 1416.2444 1417.6455 1426.8142 1437.7136 1449.9594 1459.1969 1461.4902 1462.6074 1465.2677 1472.5686 1475.6973 1475.8309 1477.5567 1483.7207 1486.3265 1488.0905 1508.7205 1618.1091 1634.4631 2294.0153 2836.1117 2846.5040 2862.3576 2934.9412 2941.9484 2948.8260 2982.6948 3006.9427 3013.4184 3024.4962 3050.8443 3058.6308 3073.1398 3086.6537 3098.6749 3105.8778 3129.4966 3145.0601 3472.7427 3.1362 3.2326 2.8160 3.4908 3.3092 3.2724 4.6303 1.8449 1.4709 1.2408 1.2272 1.2067 2.7041 2.7766 3.1367 3.0405 2.8435 2.5946 2.2634 3.7774 3.0068 2.5220 2.7164 5.5298 2.6407 1.2835 4.0681 4.4793 4.6910 4.9495 4.3211 4.7014 4.0873 4.0378 1.5375 1.3772 2.9853 2.3844 1.8459 2.5981 3.0402 1.6696 1.5351 2.4140 1.2305 1.2551 1.9604 1.4414 1.4267 1.4467 1.8291 1.5012 1.2996 1.8062 2.1859 1.8544 2.1699 1.6356 1.6225 2.3710 1.6026 2.8027 2.0761 1.1407 1.1447 1.2734 1.1780 1.2529 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