Gaussian 09 GINC-KIMIK2019 CBGUSER 000164933 EM64L-G09RevD.01 11-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 288.12959999999987 0 1 AuxInfo=1/0/N:16,15,19,14,13,17,20,12,21,18,11,9,10,8,4,3,2,6,7,5,1/CRV:3.3,6.3,7.3,9.3,10.3,18.1,19.1,20.1/rA:33OOOOO1O1O1NNNNCCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;;s1s8;s2s12;s3s13;s1s14;s4s15;s8s9;s5s8s10;s11s17;s6s10s19;s7s9s11;s12;s13;s14;s15;s16;s16;s2;s3;s9;s10;s11;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5757.inp" -scrdir="/scratch/" chk=000164933.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000164933 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 16 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 19 12 15 13 28 14 29 16 33 18 20 21 12 17 18 17 21 30 18 20 31 19 21 32 13 22 14 23 15 24 16 25 26 27 19 20 1.4368 1.4445 1.4128 0.9721 1.4274 0.9716 1.41 0.9723 1.2331 1.2248 1.2208 1.4352 1.3833 1.4238 1.3741 1.4277 1.0119 1.414 1.3965 1.0164 1.3648 1.4253 1.0124 1.5191 1.0957 1.5141 1.0968 1.5226 1.0931 1.5229 1.096 1.0907 1.096 1.335 1.4588 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 13 14 16 12 12 17 17 17 21 18 18 20 19 19 21 1 1 1 8 8 13 2 2 2 12 12 14 3 3 3 13 13 15 1 1 1 14 14 16 4 4 4 15 15 26 8 8 9 5 5 8 11 11 17 6 6 10 7 7 9 1 2 3 4 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 15 28 29 33 17 18 18 21 30 30 20 31 31 21 32 32 8 13 22 13 22 22 12 14 23 14 23 23 13 15 24 15 24 24 14 16 25 16 25 25 15 26 27 26 27 27 9 19 19 8 10 10 17 20 20 10 19 19 9 11 11 109.1424 107.5096 109.0702 107.2657 120.1386 121.126 118.7354 108.817 125.4295 125.7525 127.7371 116.0162 116.2467 108.0563 125.2668 126.6769 108.9651 106.5458 106.5044 112.4579 109.92 112.1706 112.6319 112.3148 108.4883 101.9728 111.5987 109.7478 110.2882 107.9469 107.7496 102.0936 113.8746 114.6949 105.923 108.1443 106.7266 113.2861 112.3809 109.9983 108.2617 110.7554 107.6381 114.1305 109.0596 106.7962 127.5518 124.0182 108.43 123.6573 120.9328 115.4099 110.5966 127.311 122.0924 125.2973 122.6958 112.0069 127.9085 127.9914 104.1001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 12 12 12 28 28 28 29 29 29 33 33 33 17 17 17 18 18 18 12 12 18 18 12 12 17 17 21 21 30 30 17 17 30 30 20 20 31 31 18 18 31 31 21 21 32 32 19 19 32 32 1 1 1 8 8 8 22 22 22 2 2 2 12 12 12 23 23 23 3 3 3 13 13 13 24 24 24 1 1 1 14 14 14 25 25 25 8 8 9 9 11 11 17 17 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 19 19 19 19 12 12 12 15 15 15 13 13 13 14 14 14 16 16 16 12 12 12 12 12 12 17 17 17 17 18 18 18 18 17 17 17 17 21 21 21 21 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 8 13 22 14 16 25 12 14 23 13 15 24 15 26 27 1 13 22 1 13 22 9 19 9 19 5 10 5 10 8 19 8 19 7 11 7 11 5 8 5 8 6 19 6 19 17 20 17 20 7 9 7 9 2 14 23 2 14 23 2 14 23 3 15 24 3 15 24 3 15 24 1 16 25 1 16 25 1 16 25 4 26 27 4 26 27 4 26 27 11 20 11 20 6 10 6 10 -132.9441 -11.3787 108.5292 -12.7689 108.9733 -132.715 61.5749 176.0351 -62.4754 -62.119 48.6455 173.0326 178.1622 -56.0046 60.4035 -147.75 94.3528 -31.3877 32.2154 -85.6818 148.5777 0.0432 -179.9922 -179.923 0.0416 -0.0449 179.9953 179.9209 -0.0389 179.9645 -0.0045 -0.3848 179.6462 -179.9543 0.0076 0.3965 -179.6416 -179.9768 -0.0158 0.0554 -179.9836 -179.916 0.0626 0.0517 -179.9697 0.0057 -179.9757 179.9893 0.0079 179.9539 -0.008 -0.0295 -179.9913 151.3156 30.723 -86.3697 -89.3667 150.0407 32.948 35.1427 -85.4499 157.4574 -43.4213 -157.9521 77.8477 77.3922 -37.1386 -161.3388 -164.1879 81.2813 -42.9188 -84.7218 156.8968 31.4552 31.5192 -86.8621 147.6963 155.1691 36.7878 -88.6538 62.5779 -61.2515 179.4232 179.6648 55.8354 -63.4899 -53.6257 -177.4551 63.2196 -179.9711 0.0114 -0.0007 179.9818 -0.1007 179.9201 179.9199 -0.0594 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 198 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 33 33 33 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= 11325 NPrTT= 59130 LenC2= 10045 LenP2D= 32905. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.03D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 44 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00110 0.00241 0.00268 0.00293 0.00691 0.00763 0.00999 0.01161 0.01239 0.01476 0.01517 0.01620 0.01746 0.01896 0.02048 0.02142 0.02344 0.03350 0.03470 0.03733 0.04148 0.04246 0.04663 0.05303 0.05453 0.05729 0.06006 0.06136 0.06354 0.06618 0.06783 0.07710 0.08262 0.09132 0.10336 0.12196 0.13771 0.14152 0.15190 0.15827 0.16004 0.16316 0.16794 0.17570 0.18196 0.19262 0.20409 0.21443 0.22189 0.23116 0.23845 0.24449 0.24553 0.24799 0.24957 0.25270 0.25808 0.27596 0.29864 0.30767 0.31410 0.33038 0.33272 0.34105 0.34267 0.34456 0.34544 0.34844 0.35330 0.36372 0.37867 0.38654 0.39117 0.40519 0.41078 0.42407 0.43922 0.44498 0.44901 0.45486 0.45715 0.45759 0.46485 0.48003 0.49917 0.52568 0.53063 0.53354 0.54964 0.56219 0.88579 0.90874 0.94699 RFO step: Lambda=-1.85312944D-07. 1 2 3 0.00117478 0.00000114 0.00000000 0.00000081 0.00000026 0.00000026 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 2.76340 2.86076 2.77593 1.86539 2.76204 1.88401 2.76448 1.87506 2.38875 2.38883 2.36569 2.78622 2.63615 2.70087 2.62165 2.73235 1.92430 2.64673 2.72097 1.93788 2.65764 2.65385 1.92399 2.93121 2.09204 2.94033 2.07970 2.90160 2.09536 2.90120 2.08361 2.09584 2.08577 2.63113 2.71518 1.90391 1.93116 1.86307 1.87210 2.10887 2.09819 2.06839 1.92780 2.24635 2.10820 2.26220 2.00099 2.01992 1.93685 2.18446 2.16184 1.91260 1.87295 1.91547 2.03214 1.86760 1.86093 1.89142 1.92681 1.96662 1.78153 1.94495 1.94339 1.90576 1.88974 1.93239 1.82194 1.94843 1.96141 1.84274 1.88227 1.85081 2.01500 1.92926 1.93355 1.92548 1.93646 1.83926 1.92858 1.91652 1.91561 2.24934 2.15412 1.87965 2.13807 2.13192 2.01317 1.87603 2.26649 2.14059 2.11992 2.23644 1.92680 2.20731 2.27144 1.80444 -2.45244 -0.23089 1.78472 -0.15003 2.01330 -2.19789 2.35005 -1.99553 0.18950 0.65272 2.62639 -1.49932 -0.98655 1.15669 -3.05422 -1.77345 2.38084 0.30239 1.23287 -0.89603 -2.97448 -0.09575 3.06055 -3.10433 0.05197 0.09349 -3.05664 3.10290 -0.04722 -3.13056 -0.00186 0.05530 -3.09917 -3.13862 0.00393 -0.03725 3.10531 -3.12869 0.02140 -0.00003 -3.13313 3.14046 0.00383 0.01192 -3.12472 0.00369 -3.12412 3.13619 0.00839 3.13801 -0.00459 0.00537 -3.13724 2.54259 0.50882 -1.56711 -1.59099 2.65843 0.58250 0.49106 -1.54270 2.66455 -0.57944 -2.59703 1.56304 1.42855 -0.58904 -2.71216 -2.77760 1.48799 -0.63512 -1.56269 2.64327 0.43150 0.46608 -1.61115 2.46027 2.58059 0.50336 -1.70840 1.00316 -1.14467 3.02293 3.05842 0.91059 -1.20499 -1.01517 3.12018 1.00460 3.12853 -0.02564 -0.00105 3.12797 -0.01306 3.12316 -3.13903 -0.00281 -0.00007 -0.00002 -0.00008 -0.00001 0.00000 0.00010 0.00009 -0.00001 -0.00005 0.00006 0.00004 0.00002 0.00007 -0.00001 0.00004 -0.00001 0.00000 0.00006 -0.00007 0.00000 0.00002 0.00000 0.00000 0.00004 0.00000 0.00005 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00006 0.00001 -0.00005 0.00000 -0.00003 0.00006 -0.00003 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00006 -0.00002 0.00001 -0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 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0.00064 0.00079 2.76297 2.86059 2.77571 1.86534 2.76207 1.88414 2.76486 1.87507 2.38868 2.38890 2.36574 2.78627 2.63632 2.70084 2.62171 2.73232 1.92431 2.64690 2.72076 1.93788 2.65766 2.65386 1.92399 2.93148 2.09204 2.94039 2.07974 2.90159 2.09535 2.90110 2.08360 2.09582 2.08576 2.63110 2.71523 1.90413 1.93136 1.86277 1.87199 2.10863 2.09836 2.06827 1.92777 2.24643 2.10818 2.26226 2.00084 2.02000 1.93683 2.18449 2.16181 1.91304 1.87298 1.91578 2.03184 1.86741 1.86065 1.89178 1.92660 1.96671 1.78153 1.94482 1.94328 1.90580 1.88971 1.93234 1.82201 1.94828 1.96155 1.84273 1.88237 1.85075 2.01518 1.92925 1.93335 1.92517 1.93641 1.83927 1.92881 1.91662 1.91562 2.24924 2.15421 1.87966 2.13818 2.13181 2.01316 1.87603 2.26653 2.14053 2.11999 2.23636 1.92682 2.20731 2.27141 1.80447 -2.45203 -0.23053 1.78491 -0.15011 2.01348 -2.19792 2.34644 -1.99905 0.18574 0.65326 2.62700 -1.49859 -0.98559 1.15768 -3.05323 -1.77193 2.38217 0.30440 1.23273 -0.89635 -2.97412 -0.09656 3.05933 -3.10354 0.05235 0.09476 -3.05556 3.10256 -0.04777 -3.13081 -0.00174 0.05421 -3.09991 -3.13873 0.00385 -0.03658 3.10600 -3.12786 0.02242 -0.00004 -3.13294 3.13950 0.00272 0.01180 -3.12498 0.00374 -3.12321 3.13530 0.00834 3.13806 -0.00458 0.00635 -3.13629 2.54199 0.50832 -1.56743 -1.59118 2.65833 0.58258 0.49024 -1.54343 2.66401 -0.57930 -2.59691 1.56304 1.42901 -0.58859 -2.71183 -2.77734 1.48824 -0.63499 -1.56297 2.64277 0.43115 0.46586 -1.61159 2.45998 2.58031 0.50286 -1.70876 1.00292 -1.14480 3.02258 3.05835 0.91063 -1.20518 -1.01529 3.12018 1.00437 3.12876 -0.02618 -0.00115 3.12710 -0.01338 3.12299 -3.13839 -0.00202 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000022 0.004046 0.001175 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.972725e-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 1 1 2 2 3 3 4 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 19 12 15 13 28 14 29 16 33 18 20 21 12 17 18 17 21 30 18 20 31 19 21 32 13 22 14 23 15 24 16 25 26 27 19 20 1.4623 1.5138 1.469 0.9871 1.4616 0.997 1.4629 0.9922 1.2641 1.2641 1.2519 1.4744 1.395 1.4292 1.3873 1.4459 1.0183 1.4006 1.4399 1.0255 1.4064 1.4044 1.0181 1.5511 1.1071 1.556 1.1005 1.5355 1.1088 1.5352 1.1026 1.1091 1.1037 1.3923 1.4368 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 13 14 16 12 12 17 17 17 21 18 18 20 19 19 21 1 1 1 8 8 13 2 2 2 12 12 14 3 3 3 13 13 15 1 1 1 14 14 16 4 4 4 15 15 26 8 8 9 5 5 8 11 11 17 6 6 10 7 7 9 1 2 3 4 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 15 28 29 33 17 18 18 21 30 30 20 31 31 21 32 32 8 13 22 13 22 22 12 14 23 14 23 23 13 15 24 15 24 24 14 16 25 16 25 25 15 26 27 26 27 27 9 19 19 8 10 10 17 20 20 10 19 19 9 11 11 109.086 110.6475 106.7462 107.2634 120.8291 120.2177 118.5103 110.4547 128.7063 120.7912 129.6146 114.6485 115.7332 110.9731 125.1604 123.8643 109.5838 107.3119 109.7486 116.433 107.0054 106.6236 108.3704 110.3984 112.6792 102.074 111.4374 111.348 109.1919 108.2744 110.7177 104.3896 111.6369 112.3808 105.581 107.8461 106.0436 115.4512 110.5385 110.7843 110.3221 110.9509 105.3816 110.4997 109.8086 109.7561 128.8777 123.4219 107.6961 122.5021 122.1501 115.3459 107.4886 129.8601 122.6466 121.4627 128.1388 110.3977 126.4694 130.1438 103.3868 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-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 15 15 15 12 12 12 28 28 28 29 29 29 33 33 33 17 17 17 18 18 18 12 12 18 18 12 12 17 17 21 21 30 30 17 17 30 30 20 20 31 31 18 18 31 31 21 21 32 32 19 19 32 32 1 1 1 8 8 8 22 22 22 2 2 2 12 12 12 23 23 23 3 3 3 13 13 13 24 24 24 1 1 1 14 14 14 25 25 25 8 8 9 9 11 11 17 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 19 19 19 12 12 12 15 15 15 13 13 13 14 14 14 16 16 16 12 12 12 12 12 12 17 17 17 17 18 18 18 18 17 17 17 17 21 21 21 21 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 8 13 22 14 16 25 12 14 23 13 15 24 15 26 27 1 13 22 1 13 22 9 19 9 19 5 10 5 10 8 19 8 19 7 11 7 11 5 8 5 8 6 19 6 19 17 20 17 20 7 9 7 9 2 14 23 2 14 23 2 14 23 3 15 24 3 15 24 3 15 24 1 16 25 1 16 25 1 16 25 4 26 27 4 26 27 4 26 27 11 20 11 20 6 10 6 -140.5147 -13.2288 102.2567 -8.5962 115.3536 -125.9297 134.6479 -114.3352 10.8576 37.3983 150.4809 -85.9046 -56.525 66.2735 -174.9939 -101.6109 136.4121 17.3258 70.6382 -51.3387 -170.4251 -5.486 175.3567 -177.8648 2.9779 5.3563 -175.1324 177.7832 -2.7055 -179.3681 -0.1063 3.1686 -177.5696 -179.8298 0.2252 -2.1341 177.921 -179.2608 1.2261 -0.0019 -179.515 179.9354 0.2193 0.6831 -179.033 0.2112 -178.9986 179.6905 0.4806 179.7949 -0.2631 0.3076 -179.7503 145.6794 29.1534 -89.7888 -91.1571 152.3168 33.3746 28.1358 -88.3903 152.6675 -33.1994 -148.7989 89.5557 81.8497 -33.7498 -155.3951 -159.1449 85.2556 -36.3897 -89.5355 151.448 24.7232 26.7042 -92.3122 140.963 147.857 28.8405 -97.8843 57.4771 -65.585 173.2012 175.2348 52.1728 -69.041 -58.1649 178.7731 57.5593 179.2514 -1.4689 -0.06 179.2196 -0.7481 178.944 -179.8531 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 288.12959999999987 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AuxInfo=1/0/N:16,15,19,14,13,17,20,12,21,18,11,9,10,8,4,3,2,6,7,5,1/CRV:3.3,6.3,7.3,9.3,10.3,18.1,19.1,20.1/rA:33OOOOO1O1O1NNNNCCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;;s1s8;s2s12;s3s13;s1s14;s4s15;s8s9;s5s8s10;s11s17;s6s10s19;s7s9s11;s12;s13;s14;s15;s16;s16;s2;s3;s9;s10;s11;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.620241 0.000000 3.127579 2.667392 0.000000 2.849401 5.893177 4.857933 0.000000 3.164128 4.070476 5.132625 3.997376 0.000000 6.241227 7.075048 8.681026 7.585300 4.690522 0.000000 6.096045 6.548719 7.506319 8.598406 7.129835 5.527804 0.000000 2.399505 3.300313 4.486937 4.685940 2.362658 4.197547 4.851264 0.000000 3.828318 4.421334 5.420877 6.446564 4.856240 4.673123 2.410313 2.509994 0.000000 4.297550 5.210161 6.670931 5.569861 2.333190 2.360357 5.859640 2.391284 4.065406 0.000000 5.452592 6.134282 7.488452 7.644355 5.487230 3.120046 2.409624 3.598846 2.236759 3.737096 0.000000 1.462327 2.449498 3.030893 4.134144 2.860163 5.668596 5.419578 1.474403 3.029148 3.757226 4.732696 0.000000 2.427827 1.468959 2.460185 4.466984 2.918330 6.560809 6.684672 2.572153 4.332675 4.445905 5.967074 1.551128 0.000000 2.428598 2.484376 1.461611 3.860323 3.842378 7.830215 7.625094 3.745881 5.319675 5.651253 7.141826 2.415920 1.555953 0.000000 1.513849 3.689322 2.429281 2.461108 3.663130 7.513961 7.480950 3.613021 5.201365 5.376959 6.910615 2.424432 2.442558 1.535463 0.000000 2.464394 4.727024 3.777459 1.462899 3.411488 7.610239 8.521969 4.234747 6.209181 5.383532 7.599569 3.440764 3.320837 2.596287 1.535247 0.000000 3.343182 4.131553 5.375442 5.729396 3.598290 3.675156 3.531989 1.394990 1.387319 2.695597 2.256846 2.495591 3.750680 4.903879 4.730650 5.470650 0.000000 3.081945 4.038156 5.319194 4.550307 1.264071 3.689164 5.942265 1.429240 3.760999 1.400591 4.224288 2.517483 3.103206 4.254654 4.041181 4.146931 2.427354 0.000000 4.526518 5.316389 6.741618 6.573128 4.109760 2.430185 3.538909 2.454431 2.244450 2.362159 1.406362 3.794480 4.946194 6.172008 5.930769 6.461621 1.392336 2.846328 0.000000 5.030140 5.885221 7.421455 6.591466 3.701072 1.264116 4.907204 2.936304 3.621018 1.439876 2.575355 4.407160 5.341907 6.600996 6.314054 6.522256 2.482221 2.570340 1.436813 0.000000 5.169427 5.733987 6.843806 7.632562 5.916804 4.462876 1.251871 3.690502 1.445900 4.612560 1.404357 4.441135 5.725962 6.762334 6.594420 7.527418 2.327507 4.710732 2.316014 3.719731 0.000000 2.111397 2.427590 2.919594 4.945796 3.916409 6.096379 4.774051 2.086669 2.529612 4.476246 4.572516 1.107058 2.148043 2.856614 3.033267 4.302870 2.539691 3.400346 3.930235 4.843074 3.970605 0.000000 2.948362 2.148409 3.397030 4.462177 2.185337 6.243813 7.252502 2.709995 4.880513 4.005630 6.188462 2.205669 1.100531 2.208819 2.911621 3.283041 4.021579 2.698744 5.008075 5.103862 6.188841 3.042785 0.000000 3.361444 3.011733 2.124251 4.131079 4.155506 8.486684 8.672914 4.572387 6.342678 6.214248 8.073133 3.383277 2.218728 1.108816 2.209897 2.708090 5.821692 4.825092 7.022036 7.298758 7.776364 3.911865 2.450981 0.000000 2.104774 4.371578 2.460955 2.716583 4.723555 8.326700 7.739561 4.424801 5.616663 6.297759 7.453214 3.166417 3.329615 2.182041 1.102598 2.184962 5.370484 5.007077 6.610852 7.124360 6.982454 3.486163 3.949189 2.811470 0.000000 2.760202 4.514516 4.204133 2.128472 2.528119 6.987182 8.513099 3.884130 6.147074 4.684520 7.330735 3.367184 3.079830 2.812346 2.186231 1.109072 5.213477 3.483486 6.080501 5.949867 7.427009 4.382824 2.688643 2.801322 3.105138 0.000000 3.429103 5.256749 3.983163 2.053019 4.308236 8.666876 9.520094 5.258864 7.206661 6.405716 8.675149 4.350525 3.962875 2.927638 2.173408 1.103742 6.517173 5.158000 7.539855 7.588222 8.556555 5.134970 3.914407 2.676571 2.506993 1.809929 0.000000 4.394411 0.987121 3.447361 6.459896 4.188445 7.201097 7.140166 3.790125 5.066233 5.349067 6.553151 3.201336 2.038348 3.107559 4.387508 5.218058 4.644393 4.268140 5.679075 6.084888 6.290534 3.320182 2.250715 3.347876 5.157659 4.835140 5.685477 0.000000 3.695578 2.074329 0.996976 5.687325 5.331348 8.672204 7.343161 4.547829 5.332435 6.739357 7.392540 3.193532 2.439475 1.992485 3.230212 4.540382 5.350830 5.434963 6.700581 7.423345 6.718136 2.922152 3.393268 2.535758 3.413563 4.788379 4.788399 2.801627 0.000000 3.657592 4.136026 4.802380 6.400521 5.252662 5.667536 2.714716 2.914721 1.018297 4.850402 3.205470 2.920015 4.164136 4.950128 4.901624 6.095921 2.174486 4.305047 3.238286 4.573400 2.152901 2.107616 4.909686 6.017535 5.166652 6.180684 7.017146 4.902345 4.707219 0.000000 4.984543 5.886936 7.346405 5.814809 2.504746 2.549631 6.825533 3.301345 5.090124 1.025483 4.612936 4.559517 5.056667 6.203140 5.909067 5.666384 3.720729 2.052139 3.293529 2.099298 5.586996 5.375494 4.431721 6.626878 6.874285 4.845637 6.626214 5.914952 7.441581 5.870734 0.000000 6.413194 7.089971 8.505813 8.477419 6.250699 3.049207 2.781022 4.533130 3.223556 4.276202 1.018131 5.727737 6.938501 8.138187 7.880863 8.501714 3.237345 4.991917 2.159529 2.926091 2.145293 5.590316 7.097898 9.052229 8.427438 8.195973 9.588381 7.454764 8.399289 4.156938 5.024860 0.000000 2.405140 5.743353 4.982797 0.992240 3.618201 6.744727 7.765614 4.031391 5.680746 4.853190 6.755287 3.689029 4.332885 4.015972 2.590805 1.996535 4.949498 3.936807 5.718790 5.763466 6.789811 4.489119 4.362868 4.493971 2.935683 2.412517 2.870966 6.349579 5.743207 5.719915 5.169553 7.561253 0.000000 0.4671072 0.2079507 0.1748532 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= 226 227 227 227 227 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 11325 NPrTT= 59130 LenC2= 9955 LenP2D= 32313. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.28D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 227 227 227 227 227 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1131.93163476527 -1131.97828923938 -0.046654474115 -1132.23357410601 -0.255284866634 -1130.71852912053 1.515044985480 -1132.33420640347 -1.615677282940 -1132.45300479186 -0.118798388389 -1132.46456697075 -0.011562178890 -1132.46553577472 -0.000968803965 -1132.46569103271 -0.000155257991 -1132.46570858225 -0.000017549545 -1132.46567029932 0.000038282935 -1132.46566292219 0.000007377125 -1132.46567150025 -0.000008578056 -1132.46567152266 -0.000000022414 -1132.46567164953 -0.000000126869 -1132.46567165426 -0.000000004724 -1132.46567165442 -0.000000000164 -1132.46567165451 -0.000000000092 -1132.46567165452 -0.000000000011 -1132.46567165 19 1.129439003911e+03 -6.356232013851e+03 2.243060096010e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 939524096 MDV= 561337145 LenX= 561337145 LenY= 561281948 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.18576118e-01 -4.59175382e-01 -8.38442451e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 8 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.012505412 0.008500415 0.030532801 -0.000978481 0.028611316 -0.002048018 -0.016615587 0.027357460 -0.007725789 -0.003188841 -0.012061667 0.029022813 -0.017296932 -0.018362023 -0.010099327 0.043940770 -0.042089211 -0.010553735 0.023621542 0.039346382 0.005380446 0.020397624 -0.015590222 0.000610843 -0.003479154 0.006879934 -0.000757033 -0.005117988 0.005751129 0.001953227 0.003190180 0.027051471 0.004476982 -0.013558591 -0.013239850 0.007649549 -0.004820470 -0.006037691 -0.013431259 -0.007957498 -0.000754665 0.003336860 -0.016588481 -0.026193712 -0.017033738 -0.015686926 0.011475635 -0.012834686 -0.034492135 0.009414292 0.006336646 0.013646748 0.000356456 -0.000677849 0.009143054 -0.062202405 -0.012013505 -0.016712743 0.049473575 0.010735461 0.002610774 -0.027512751 -0.004269169 0.010217952 0.010586379 0.000293017 -0.000055036 -0.012290404 -0.000561536 -0.003240698 0.002065358 -0.001620348 -0.005880974 0.001740829 0.000101028 0.011628076 0.003864866 -0.006045012 -0.010820052 0.011131211 -0.008158940 0.017417704 0.001526315 -0.009317931 0.007116718 0.002659685 0.015720371 0.003168487 0.009810644 0.002643207 -0.004828307 -0.006522082 -0.000321537 0.005170630 0.001616019 0.000022696 -0.002456776 -0.016362686 -0.001346533 0.062202405 0.016252581 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1132.53362031083 -1132.53364922439 -0.000028913559 -1132.53364838615 0.000000838237 -1132.53364971810 -0.000001331947 -1132.53364975247 -0.000000034375 -1132.53364981401 -0.000000061535 -1132.53364981634 -0.000000002335 -1132.53364981658 -0.000000000242 -1132.53364981658 0.000000000000 -1132.53364981654 0.000000000040 -1132.53364982 10 1.127735438620e+03 -6.252526566393e+03 2.192290121434e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 939524096 MDV= 561337145 LenX= 561337145 LenY= 561281948 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -18.819680 -18.799832 -18.780598 -18.778637 -18.768033 -18.763418 -18.759117 -14.110066 -14.091111 -14.078337 -14.076617 -10.080466 -10.061022 -10.044403 -10.039831 -10.037038 -9.999450 -9.985416 -9.983033 -9.972461 -9.951550 -1.024798 -1.006340 -0.996489 -0.978978 -0.975169 -0.953019 -0.945284 -0.928289 -0.917454 -0.882288 -0.862975 -0.752496 -0.739113 -0.719785 -0.665438 -0.655457 -0.635591 -0.616711 -0.595573 -0.570583 -0.563085 -0.551512 -0.522084 -0.513691 -0.494730 -0.483189 -0.479474 -0.474632 -0.471003 -0.453882 -0.446088 -0.439966 -0.427480 -0.410331 -0.408386 -0.398600 -0.388450 -0.385629 -0.382292 -0.378782 -0.357799 -0.355826 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1.708277 1.641206 1.581535 1.582828 1.612413 1.416893 1.497941 1.796396 1.481739 1.478054 1.557237 2.364146 1.603919 1.568932 2.512741 2.394375 1.587344 1.590873 1.631322 2.047832 2.193158 1.813966 2.194143 2.209275 2.178300 2.160074 2.282620 2.229324 2.407234 2.310188 2.235164 2.435827 2.280388 2.052841 2.164074 2.218305 2.042504 2.109190 1.570803 2.103171 1.957405 1.854963 1.740974 2.013110 1.808917 2.238040 1.793515 2.007161 1.775600 1.986895 1.799939 2.108780 1.892247 1.444166 2.139809 1.913264 1.971825 1.727872 2.351990 1.790141 1.718064 2.424027 1.988175 1.901440 1.569341 1.424058 1.645252 1.638214 1.795601 1.631335 1.513420 1.571251 2.265598 1.867049 1.852118 2.576744 1.725037 1.664590 1.735935 2.116232 2.181466 2.413953 2.233919 2.204999 2.075835 2.084742 2.011593 2.841589 1.953789 2.238229 1.759864 2.543327 1.988289 1.962234 2.202765 1.963166 2.814045 2.327067 1.915975 2.182435 3.091502 2.102339 2.150543 3.284937 2.119741 2.133345 2.225797 2.297900 2.429428 2.460134 2.493321 2.397670 2.482740 2.494818 2.489847 2.594653 2.606100 2.649172 2.710524 2.692801 2.710489 2.729952 2.666613 2.975672 3.009468 2.817481 2.742119 2.916527 2.889179 2.843354 2.868473 2.803179 2.824765 2.662124 2.894974 2.918424 2.932200 2.810284 2.803195 2.980955 2.964147 2.768227 2.887191 2.904573 2.887261 2.669091 2.871159 2.835425 3.000487 2.878784 2.713550 2.966408 2.621219 2.859980 3.079531 3.086602 3.107819 3.540575 3.530281 3.775285 3.699463 4.229313 4.950717 4.860495 4.923071 5.181450 5.102949 5.045863 5.316789 57.401951 57.400636 57.404428 57.405290 57.410038 57.399171 57.399843 57.387862 57.374950 57.398149 80.071722 80.075150 80.074413 80.073507 105.850558 105.850521 105.846464 105.845687 105.845321 105.841455 105.841898 1.127735438620D+03 PT14452S 2017-09-11T20:56:20.000+02:00 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 O O O O O O O N N N N C C C C C C C C C C H H H H H H H H H H H H -0.184660 -0.369726 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217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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 -18.81968 -18.79983 -18.78060 -18.77864 -18.76803 -18.76342 -18.75912 -14.11007 -14.09111 -14.07834 -14.07662 -10.08047 -10.06102 -10.04440 -10.03983 -10.03704 -9.99945 -9.98542 -9.98303 -9.97246 -9.95155 -1.02480 -1.00634 -0.99649 -0.97898 -0.97517 -0.95302 -0.94528 -0.92829 -0.91745 -0.88229 -0.86298 -0.75250 -0.73911 -0.71978 -0.66544 -0.65546 -0.63559 -0.61671 -0.59557 -0.57058 -0.56308 -0.55151 -0.52208 -0.51369 -0.49473 -0.48319 -0.47947 -0.47463 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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 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 1.13243 0.85929 0.94792 0.91962 0.95646 1.27309 1.16952 0.19580 0.44116 0.37170 1.13232 0.85951 0.94112 0.91035 1.30995 1.09714 1.03825 0.53421 0.38470 0.25957 1.13235 0.85944 0.94484 0.92344 1.29045 0.96460 1.18417 0.48578 0.23124 0.42624 1.13236 0.85948 0.94830 0.90473 1.08354 1.22936 1.12224 0.30523 0.47077 0.37752 1.13249 0.85919 0.96854 0.87109 1.07556 1.22159 1.09096 0.27281 0.41014 0.37603 1.13254 0.85915 0.97562 0.86412 1.12325 1.13438 1.11220 0.31204 0.33301 0.39460 1.13253 0.85918 0.97755 0.84327 1.20125 1.11468 1.06372 0.36912 0.31834 0.33638 1.15914 0.83104 0.82144 0.70794 0.97177 1.01806 1.11230 0.07868 0.17588 0.32012 1.15912 0.83113 0.82444 0.74053 0.98928 1.03036 1.10413 0.21260 0.22027 0.34623 1.15920 0.83106 0.82987 0.74326 0.97245 1.03007 1.11008 0.06277 0.27196 0.39986 1.15909 0.83116 0.82224 0.74463 1.01273 1.01325 1.10796 0.19250 0.18994 0.34343 1.17447 0.81400 0.75148 0.55515 0.80076 0.87872 0.84782 -0.00454 0.10212 0.08367 1.17441 0.81402 0.74101 0.60022 0.86523 0.79508 0.89649 0.06261 0.14759 0.19308 1.17442 0.81407 0.74174 0.56505 0.91269 0.75466 0.89071 0.15755 0.00394 0.11754 1.17449 0.81393 0.75367 0.54632 0.70192 0.91821 0.91890 0.02503 0.05864 0.16134 1.17438 0.81423 0.74225 0.62041 0.96013 0.82067 0.81769 0.20497 0.08603 0.10234 1.17422 0.81422 0.76454 0.20029 0.88904 0.86587 0.84814 -0.04168 0.00239 0.09858 1.17444 0.81438 0.79072 0.13726 0.86546 0.82497 0.81238 0.02195 0.16688 0.14502 1.17411 0.81416 0.74394 0.36011 0.83725 0.91776 0.90786 -0.03817 0.01683 0.14344 1.17447 0.81406 0.78683 0.19171 0.82125 0.88172 0.80939 0.09235 0.14333 0.17375 1.17444 0.81435 0.78345 0.13237 0.82031 0.85000 0.83257 0.18265 0.14360 0.13229 0.51617 0.27882 0.50765 0.16717 0.51527 0.25494 0.51058 0.20709 0.51072 0.26072 0.51402 0.26849 0.48231 0.14179 0.47364 0.16141 0.48206 0.15890 0.48037 0.14958 0.47961 0.16245 0.48318 0.16294 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 O O O O O O O N N N N C C C C C C C C C C H H H H H H H H H H H H -0.266979 -0.467119 -0.442556 -0.433537 -0.278404 -0.240916 -0.216013 -0.196364 -0.458107 -0.410589 -0.416937 -0.003650 -0.289741 -0.132383 -0.072458 -0.343103 0.384393 0.246538 0.122699 0.111125 0.133975 0.205012 0.325175 0.229786 0.282331 0.228564 0.217497 0.375902 0.364947 0.359036 0.370051 0.357944 0.353884 0.00000 -5.96300911e-01 8.53360620e-01 -1.93575171e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5156 2.1690 -4.9202 5.5866 -144.3172 -135.2353 -119.8456 -7.9644 7.9750 -9.9834 -11.1845 -2.1026 13.2871 -7.9644 7.9750 -9.9834 -9.9306 24.4344 -47.1724 -13.8969 15.1412 -60.3794 -19.8120 11.7995 -26.4002 -29.5944 -5356.2280 -1880.0746 -871.1904 74.9133 -72.8518 159.3767 -151.0143 -216.3169 -210.8321 -1603.2603 -1144.5691 -452.6626 -176.7160 -51.3207 -67.6544 0 -1132.5336498 3.928E-9 5.476E-5 -8.3153897,-1.563231,9.8786207,-5.921319,5.9292004,-7.4224489 C01 [X(C10H12N4O7)] -0.5963009 0.8533606 -1.9357517 @ -0.000013119 0.000071524 -0.000107075 -0.000044643 -0.000073938 0.000010378 -0.000060838 -0.000050601 0.000096056 0.000040258 -0.000038429 0.000082581 0.000055989 -0.000015074 0.000010255 0.000051414 -0.000029250 -0.000004770 0.000021846 0.000022875 0.000021282 -0.000058184 0.000027025 -0.000146124 -0.000015793 -0.000015764 0.000095807 0.000137395 0.000005020 0.000002339 0.000021994 0.000023404 -0.000030986 -0.000019392 -0.000129559 0.000247914 0.000074640 0.000111419 -0.000087921 -0.000048610 0.000008324 0.000020600 0.000018590 -0.000022260 0.000068750 -0.000034986 0.000038795 -0.000087139 0.000071479 -0.000025699 -0.000022740 -0.000096955 0.000034289 0.000032571 0.000016545 0.000034371 -0.000019960 -0.000144336 -0.000018846 0.000001918 -0.000036668 -0.000010798 -0.000032367 0.000012964 0.000016423 -0.000044877 -0.000002392 -0.000020465 0.000004122 0.000008089 -0.000002782 -0.000010575 0.000001297 -0.000000765 -0.000014197 -0.000008770 0.000007290 -0.000007037 0.000004886 -0.000013797 -0.000001160 0.000003452 0.000005765 0.000013244 0.000052107 0.000035194 -0.000075576 0.000012613 0.000024415 -0.000030092 -0.000008190 0.000005303 -0.000007599 -0.000002197 -0.000003506 0.000023088 -0.000010484 0.000000098 -0.000000711 288.12959999999987 AuxInfo=1/0/N:16,15,19,14,13,17,20,12,21,18,11,9,10,8,4,3,2,6,7,5,1/CRV:3.3,6.3,7.3,9.3,10.3,18.1,19.1,20.1/rA:33OOOOO1O1O1NNNNCCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;;s1s8;s2s12;s3s13;s1s14;s4s15;s8s9;s5s8s10;s11s17;s6s10s19;s7s9s11;s12;s13;s14;s15;s16;s16;s2;s3;s9;s10;s11;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000164933 EM64L-G09RevD.01 11-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C10H12N4O7)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.12959999999987 0 1 AuxInfo=1/0/N:16,15,19,14,13,17,20,12,21,18,11,9,10,8,4,3,2,6,7,5,1/CRV:3.3,6.3,7.3,9.3,10.3,18.1,19.1,20.1/rA:33OOOOO1O1O1NNNNCCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;;s1s8;s2s12;s3s13;s1s14;s4s15;s8s9;s5s8s10;s11s17;s6s10s19;s7s9s11;s12;s13;s14;s15;s16;s16;s2;s3;s9;s10;s11;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7602.inp" -scrdir="/scratch/" chk=000164933-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000164933 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 16 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000364 0.000083 0.061666 0.016253 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.106804e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1799.9673187482 234 552 234 78 78 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 33 33 33 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 0 288.12959999999987 AuxInfo=1/0/N:16,15,19,14,13,17,20,12,21,18,11,9,10,8,4,3,2,6,7,5,1/CRV:3.3,6.3,7.3,9.3,10.3,18.1,19.1,20.1/rA:33OOOOO1O1O1NNNNCCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;;s1s8;s2s12;s3s13;s1s14;s4s15;s8s9;s5s8s10;s11s17;s6s10s19;s7s9s11;s12;s13;s14;s15;s16;s16;s2;s3;s9;s10;s11;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.620241 0.000000 3.127579 2.667392 0.000000 2.849402 5.893177 4.857933 0.000000 3.164129 4.070476 5.132625 3.997377 0.000000 6.241226 7.075047 8.681026 7.585299 4.690522 0.000000 6.096045 6.548719 7.506319 8.598406 7.129836 5.527804 0.000000 2.399504 3.300313 4.486937 4.685940 2.362658 4.197547 4.851265 0.000000 3.828318 4.421333 5.420877 6.446564 4.856240 4.673123 2.410313 2.509994 0.000000 4.297550 5.210161 6.670931 5.569861 2.333191 2.360357 5.859640 2.391284 4.065406 0.000000 5.452592 6.134282 7.488453 7.644355 5.487231 3.120046 2.409624 3.598847 2.236760 3.737096 0.000000 1.462326 2.449499 3.030892 4.134143 2.860164 5.668596 5.419579 1.474404 3.029148 3.757226 4.732697 0.000000 2.427827 1.468958 2.460184 4.466985 2.918331 6.560809 6.684672 2.572153 4.332675 4.445905 5.967074 1.551128 0.000000 2.428598 2.484376 1.461612 3.860323 3.842378 7.830215 7.625094 3.745880 5.319675 5.651253 7.141826 2.415920 1.555953 0.000000 1.513850 3.689322 2.429280 2.461109 3.663130 7.513960 7.480950 3.613021 5.201365 5.376959 6.910615 2.424432 2.442557 1.535462 0.000000 2.464394 4.727024 3.777460 1.462900 3.411488 7.610238 8.521969 4.234746 6.209181 5.383532 7.599568 3.440763 3.320837 2.596287 1.535247 0.000000 3.343182 4.131554 5.375442 5.729396 3.598291 3.675155 3.531989 1.394990 1.387320 2.695597 2.256846 2.495591 3.750680 4.903879 4.730651 5.470650 0.000000 3.081945 4.038156 5.319194 4.550307 1.264071 3.689163 5.942265 1.429240 3.761000 1.400591 4.224288 2.517483 3.103207 4.254655 4.041181 4.146930 2.427354 0.000000 4.526518 5.316388 6.741618 6.573128 4.109760 2.430185 3.538909 2.454431 2.244450 2.362159 1.406362 3.794480 4.946194 6.172008 5.930769 6.461620 1.392336 2.846328 0.000000 5.030139 5.885221 7.421455 6.591466 3.701072 1.264116 4.907204 2.936304 3.621018 1.439876 2.575355 4.407160 5.341907 6.600996 6.314054 6.522256 2.482221 2.570340 1.436813 0.000000 5.169427 5.733987 6.843806 7.632562 5.916805 4.462875 1.251871 3.690503 1.445900 4.612560 1.404358 4.441136 5.725962 6.762335 6.594420 7.527418 2.327507 4.710732 2.316014 3.719731 0.000000 2.111397 2.427591 2.919593 4.945797 3.916410 6.096379 4.774051 2.086669 2.529612 4.476247 4.572517 1.107059 2.148043 2.856614 3.033267 4.302870 2.539692 3.400347 3.930235 4.843075 3.970605 0.000000 2.948362 2.148409 3.397030 4.462178 2.185338 6.243813 7.252502 2.709995 4.880513 4.005630 6.188462 2.205669 1.100531 2.208819 2.911621 3.283041 4.021579 2.698745 5.008075 5.103862 6.188841 3.042785 0.000000 3.361444 3.011733 2.124252 4.131079 4.155507 8.486684 8.672914 4.572387 6.342678 6.214248 8.073133 3.383277 2.218728 1.108816 2.209897 2.708090 5.821693 4.825092 7.022036 7.298758 7.776364 3.911865 2.450981 0.000000 2.104774 4.371579 2.460956 2.716584 4.723555 8.326699 7.739560 4.424801 5.616662 6.297759 7.453214 3.166416 3.329615 2.182040 1.102598 2.184962 5.370484 5.007077 6.610851 7.124360 6.982454 3.486163 3.949189 2.811471 0.000000 2.760203 4.514517 4.204133 2.128473 2.528119 6.987182 8.513100 3.884130 6.147074 4.684520 7.330735 3.367184 3.079830 2.812345 2.186231 1.109072 5.213477 3.483487 6.080501 5.949867 7.427010 4.382825 2.688643 2.801322 3.105138 0.000000 3.429104 5.256750 3.983163 2.053019 4.308235 8.666876 9.520094 5.258864 7.206661 6.405716 8.675149 4.350525 3.962875 2.927637 2.173408 1.103742 6.517173 5.158000 7.539855 7.588221 8.556556 5.134970 3.914407 2.676572 2.506994 1.809928 0.000000 4.394410 0.987121 3.447361 6.459896 4.188446 7.201096 7.140166 3.790124 5.066233 5.349067 6.553152 3.201337 2.038348 3.107559 4.387508 5.218058 4.644393 4.268140 5.679075 6.084888 6.290534 3.320182 2.250715 3.347877 5.157659 4.835141 5.685478 0.000000 3.695578 2.074330 0.996976 5.687325 5.331348 8.672204 7.343160 4.547829 5.332435 6.739357 7.392540 3.193531 2.439475 1.992486 3.230211 4.540382 5.350830 5.434963 6.700581 7.423344 6.718136 2.922151 3.393268 2.535759 3.413563 4.788379 4.788399 2.801627 0.000000 3.657592 4.136025 4.802380 6.400521 5.252663 5.667536 2.714716 2.914721 1.018297 4.850402 3.205470 2.920015 4.164136 4.950128 4.901623 6.095921 2.174487 4.305047 3.238286 4.573400 2.152901 2.107616 4.909686 6.017535 5.166652 6.180684 7.017146 4.902345 4.707218 0.000000 4.984543 5.886936 7.346406 5.814809 2.504746 2.549631 6.825533 3.301345 5.090124 1.025483 4.612936 4.559518 5.056668 6.203140 5.909067 5.666384 3.720729 2.052139 3.293530 2.099298 5.586997 5.375495 4.431722 6.626879 6.874285 4.845637 6.626213 5.914953 7.441581 5.870734 0.000000 6.413194 7.089971 8.505813 8.477419 6.250700 3.049207 2.781022 4.533130 3.223556 4.276202 1.018130 5.727738 6.938501 8.138188 7.880863 8.501713 3.237345 4.991917 2.159530 2.926091 2.145293 5.590317 7.097899 9.052229 8.427437 8.195974 9.588381 7.454764 8.399289 4.156939 5.024861 0.000000 2.405140 5.743354 4.982797 0.992240 3.618201 6.744727 7.765614 4.031391 5.680746 4.853190 6.755287 3.689029 4.332885 4.015971 2.590805 1.996535 4.949498 3.936807 5.718790 5.763467 6.789811 4.489119 4.362868 4.493971 2.935683 2.412517 2.870965 6.349579 5.743207 5.719916 5.169553 7.561253 0.000000 C10H12N4O7 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 0 288.12959999999987 AuxInfo=1/0/N:16,15,19,14,13,17,20,12,21,18,11,9,10,8,4,3,2,6,7,5,1/CRV:3.3,6.3,7.3,9.3,10.3,18.1,19.1,20.1/rA:33OOOOO1O1O1NNNNCCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;;s1s8;s2s12;s3s13;s1s14;s4s15;s8s9;s5s8s10;s11s17;s6s10s19;s7s9s11;s12;s13;s14;s15;s16;s16;s2;s3;s9;s10;s11;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4671072 0.2079507 0.1748532 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= 11325 NPrTT= 59130 LenC2= 9955 LenP2D= 32313. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.28D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 226 226 227 227 227 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1132.03728474483 -1132.05671145020 -0.019426705370 -1132.28911215945 -0.232400709250 -1130.79997507821 1.489137081240 -1132.41327987770 -1.613304799489 -1132.50399087970 -0.090711001998 -1132.53146229214 -0.027471412438 -1132.53338686924 -0.001924577107 -1132.53364147417 -0.000254604923 -1132.53366029567 -0.000018821502 -1132.53363767388 0.000022621787 -1132.53362866656 0.000009007319 -1132.53363910419 -0.000010437624 -1132.53363912331 -0.000000019120 -1132.53363928049 -0.000000157183 -1132.53363929009 -0.000000009595 -1132.53363929039 -0.000000000303 -1132.53363929049 -0.000000000100 -1132.53363929050 -0.000000000008 -1132.53363929 19 1.127735506124e+03 -6.252526702997e+03 2.192290238833e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676156. IVT= 186076 IEndB= 186076 NGot= 939524096 MDV= 561336761 LenX= 561336761 LenY= 561281564 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= 27495 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523528 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384500006. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 3.92D+02 1.27D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 2.22D+02 1.94D+00. 99 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 7.48D-01 9.87D-02. 99 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 1.15D-03 3.68D-03. 86 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 5.89D-07 5.51D-05. 18 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 4.87D-11 5.42D-07. 2 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 8.39D-15 7.31D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 502 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 203.120 -3.306 172.137 -6.559 14.496 106.856 365.881 11.899 360.652 -14.998 51.286 178.975 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2851S 2017-09-11T21:08:23.000+02:00 -18.81970 -18.79981 -18.78060 -18.77863 -18.76803 -18.76342 -18.75912 -14.11006 -14.09112 -14.07834 -14.07662 -10.08047 -10.06103 -10.04440 -10.03982 -10.03703 -9.99945 -9.98541 -9.98303 -9.97245 -9.95155 -1.02480 -1.00634 -0.99649 -0.97898 -0.97517 -0.95302 -0.94528 -0.92829 -0.91745 -0.88229 -0.86298 -0.75249 -0.73911 -0.71978 -0.66544 -0.65546 -0.63559 -0.61671 -0.59557 -0.57058 -0.56308 -0.55151 -0.52208 -0.51369 -0.49473 -0.48319 -0.47947 -0.47463 -0.47100 -0.45388 -0.44609 -0.43997 -0.42748 -0.41033 -0.40839 -0.39860 -0.38845 -0.38563 -0.38229 -0.37878 -0.35780 -0.35582 -0.34270 -0.32248 -0.30955 -0.30796 -0.28834 -0.28450 -0.27674 -0.27107 -0.26832 -0.24993 -0.24888 -0.24310 -0.23991 -0.21837 -0.20534 -0.08808 -0.06580 -0.02497 -0.01836 0.00901 0.01956 0.03225 0.04182 0.04834 0.05001 0.05430 0.06339 0.07048 0.07731 0.09425 0.09757 0.10239 0.11067 0.11546 0.12380 0.13293 0.13709 0.14260 0.15012 0.15140 0.15858 0.17906 0.18051 0.19133 0.19375 0.20451 0.20845 0.21411 0.22148 0.23222 0.24675 0.25908 0.26223 0.26748 0.27178 0.27740 0.28408 0.29723 0.30397 0.30934 0.31841 0.32508 0.33363 0.33548 0.34712 0.35248 0.35547 0.36915 0.37465 0.38172 0.39728 0.40649 0.41855 0.42772 0.43160 0.43968 0.45617 0.46268 0.47025 0.48767 0.49520 0.49662 0.52216 0.53098 0.53737 0.54715 0.55401 0.56121 0.58232 0.60564 0.64325 0.65263 0.65417 0.67796 0.68756 0.70290 0.71990 0.73377 0.74312 0.74953 0.75350 0.76037 0.77443 0.78102 0.78246 0.79394 0.80214 0.81510 0.81771 0.84133 0.84305 0.85534 0.87993 0.89022 0.89918 0.90337 0.92239 0.92523 0.94363 0.96375 0.98048 0.99110 0.99825 1.01418 1.02511 1.03591 1.04958 1.05706 1.08255 1.09722 1.11061 1.12631 1.14325 1.16452 1.20445 1.21693 1.27401 1.30747 1.31537 1.34300 1.39994 1.47920 1.51773 1.61988 1.62582 1.66380 1.69447 1.71219 1.76898 1.78568 22.25608 22.35807 22.40019 22.41250 22.48738 22.52191 22.53558 22.59580 22.61800 22.66313 31.41726 31.42452 31.45850 31.51287 41.45264 41.48427 41.51513 41.51675 41.53252 41.54088 41.54531 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 O O O O O O O N N N N C C C C C C C C C C H H H H H H H H H H H H -0.267220 -0.467092 -0.442527 -0.433532 -0.278379 -0.240912 -0.216032 -0.196693 -0.458172 -0.410713 -0.416893 -0.003263 -0.289639 -0.132683 -0.072326 -0.343048 0.384650 0.246666 0.122600 0.111102 0.134033 0.204972 0.325138 0.229872 0.282306 0.228520 0.217468 0.375917 0.364954 0.359039 0.370068 0.357952 0.353869 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 O O O O O O O N N N N C C C C C C C C C C -0.267220 -0.091175 -0.077573 -0.079663 -0.278379 -0.240912 -0.216032 -0.196693 -0.099133 -0.040645 -0.058941 0.201708 0.035499 0.097188 0.209980 0.102940 0.384650 0.246666 0.122600 0.111102 0.134033 0.00000 -8.47648655e-01 -3.09584057e-01 2.00370070e+00 2.03119726e+02 -3.30572028e+00 1.72136879e+02 -6.55863129e+00 1.44963029e+01 1.06856373e+02 -10.5464 -4.0191 -0.0006 -0.0003 0.0006 3.5129 21.7081 35.7595 52.9542 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.4669 35.7420 52.9439 67.9566 110.6453 120.0539 129.1646 148.3952 164.0859 175.0395 195.6047 208.3506 215.7953 259.8385 269.8401 298.9706 318.8057 349.0692 354.5689 378.8549 407.8748 434.7196 445.1997 464.6678 502.3371 533.5395 538.4792 541.3168 570.4346 574.8673 579.3367 615.0469 650.1429 678.3899 689.3950 706.7819 709.1059 713.3661 749.1240 759.4473 790.5439 819.0966 877.1209 919.6767 943.3506 959.2487 979.5023 985.6911 1005.9057 1021.6707 1039.1121 1053.5147 1076.6749 1089.1316 1141.1615 1168.7855 1177.0951 1186.3712 1209.9448 1228.4249 1241.9256 1250.4893 1261.4563 1282.7956 1298.4695 1304.1262 1310.9073 1320.9225 1342.0705 1353.6920 1363.0827 1379.4213 1389.8305 1401.4128 1437.1399 1461.3229 1524.1470 1601.7954 1639.7136 1682.1496 1722.0205 2981.3658 2988.2292 3010.5475 3066.0148 3080.6873 3089.0258 3470.7390 3523.2919 3549.0678 3610.5140 3619.2751 3619.9743 7.7578 8.0589 7.0102 7.0999 7.6010 3.8470 5.7156 7.7987 6.5824 6.5757 5.5987 5.0244 1.6208 5.8590 4.1122 3.9749 8.7076 7.3514 6.4546 4.6898 6.8615 1.4566 4.1911 5.6984 2.1868 2.0681 1.4102 2.4785 5.3388 1.2509 6.9291 2.3625 5.1661 5.0415 3.3386 10.5402 5.7687 4.7886 6.4479 2.1749 4.4940 4.4997 3.8247 5.7914 4.0135 2.7013 3.4012 4.6899 3.5950 2.6984 4.3878 5.0709 2.4201 3.4531 3.1671 3.4159 1.3846 1.2701 1.4003 3.3243 1.2131 1.3189 5.4206 1.3928 1.4011 1.5135 1.9005 1.3066 1.1994 1.3522 1.6400 1.4295 1.3700 1.3974 6.8575 1.0864 6.7108 6.7240 9.0389 7.3808 8.6676 1.0698 1.0808 1.0834 1.0907 1.0959 1.0880 1.0645 1.0770 1.0654 1.0814 1.0678 1.0813 0.0021 0.0061 0.0116 0.0193 0.0548 0.0327 0.0562 0.1012 0.1044 0.1187 0.1262 0.1285 0.0445 0.2331 0.1764 0.2093 0.5214 0.5278 0.4781 0.3966 0.6725 0.1622 0.4894 0.7249 0.3251 0.3469 0.2409 0.4279 1.0235 0.2436 1.3702 0.5265 1.2866 1.3670 0.9349 3.1022 1.7090 1.4358 2.1319 0.7391 1.6548 1.7787 1.7337 2.8861 2.1044 1.4645 1.9226 2.6847 2.1432 1.6595 2.7914 3.3160 1.6529 2.4133 2.4300 2.7493 1.1303 1.0532 1.2078 2.9556 1.1024 1.2151 5.0821 1.3503 1.3918 1.5166 1.9243 1.3432 1.2728 1.4599 1.7953 1.6026 1.5592 1.6170 8.3447 1.3669 9.1850 10.1647 14.3186 12.3050 15.1435 5.6024 5.6862 5.7852 6.0408 6.1278 6.1168 7.5551 7.8771 7.9069 8.3060 8.2409 8.3488 1.0422 0.6143 4.3985 1.8789 1.1239 5.3023 1.4853 0.0733 8.2741 0.3933 8.7252 23.5312 35.7940 12.1447 1.0778 10.2884 0.2724 3.8242 11.4632 4.3929 7.0828 74.4741 90.1070 19.8301 55.3569 77.1044 77.5768 74.4060 6.9937 107.7058 23.6106 42.9463 14.3252 30.7950 37.8725 11.6869 3.1908 24.9772 5.4678 117.4113 51.0292 16.1817 23.4467 32.0089 81.7198 49.7715 184.6253 49.8029 80.5838 11.6094 85.5405 8.0759 24.8084 5.6362 43.6559 9.6523 13.9757 39.4612 17.1456 25.7570 0.9832 5.6795 121.6740 67.9551 37.4311 6.8350 96.2082 13.7960 27.3853 25.8200 72.0294 5.8742 15.9171 12.5807 51.2155 24.0062 178.7661 51.0461 528.5375 845.4928 696.3516 8.9959 67.7639 29.8048 4.1547 35.6212 3.5346 27.5142 78.0364 7.0544 88.8212 35.5194 107.0807 8 8 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.04 0.11 -0.01 0.07 -0.17 -0.14 0.00 -0.01 -0.13 -0.09 0.21 0.21 -0.02 -0.03 -0.06 -0.04 0.06 -0.19 0.08 -0.08 0.28 0.00 -0.02 -0.04 0.05 -0.06 0.13 -0.03 0.02 -0.14 0.02 -0.01 0.06 0.00 0.00 -0.08 0.04 -0.09 -0.04 0.01 -0.03 -0.02 -0.03 0.08 0.03 -0.05 0.09 0.17 0.02 -0.03 0.01 -0.02 -0.01 -0.08 0.00 0.00 -0.03 -0.03 0.03 -0.13 0.05 -0.05 0.17 -0.01 0.01 -0.19 0.06 -0.13 0.04 0.03 -0.07 0.05 -0.05 0.14 0.00 -0.04 0.02 0.21 -0.05 0.06 0.20 0.06 -0.26 -0.11 0.04 -0.08 -0.18 0.07 -0.10 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