Gaussian 09 GINC-KIMIK2022 CBGUSER 000043935 EM64L-G09RevD.01 11-May-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 236.18399999999986 0 1 AuxInfo=1/0/N:8,19,17,18,15,16,10,12,7,6,4,14,5,11,9,13,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,18.2/rA:35ON2NCC3CC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s4;s1s7;s5;s2s9;s10s11;s1s2;s13;s14;s14;s15;s16;s17s18;s4;s6;s6;s7;s8;s8;s8;s10;s12;s3;s3;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5516.inp" -scrdir="/scratch/" chk=000043935.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 000043935 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 8 8 8 9 10 10 11 12 13 14 14 15 15 16 16 17 17 18 18 19 9 13 11 13 6 29 30 5 6 8 20 7 10 21 22 9 23 24 25 26 11 12 27 12 28 14 15 16 17 31 18 32 19 33 19 34 35 1.3656 1.3625 1.3739 1.315 1.46 1.019 1.0191 1.494 1.5519 1.5442 1.0993 1.3991 1.4004 1.0969 1.0957 1.3894 1.083 1.0948 1.096 1.0955 1.3871 1.4024 1.0879 1.4022 1.085 1.4369 1.3978 1.3977 1.3948 1.0871 1.3949 1.0875 1.3949 1.0862 1.3949 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 11 6 6 29 5 5 5 6 6 8 4 4 7 3 3 3 4 4 21 5 5 9 4 4 4 24 24 25 1 1 7 5 5 12 2 2 9 10 10 11 1 1 2 13 13 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 13 29 30 30 6 8 20 8 20 20 7 10 10 4 21 22 21 22 22 9 23 23 24 25 26 25 26 26 7 11 11 12 27 27 9 12 12 11 28 28 2 14 14 15 16 16 17 31 31 18 32 32 19 33 33 19 34 34 18 35 35 103.5804 103.3165 109.5235 109.3808 106.3432 111.6125 111.8095 108.8877 111.2062 106.9346 106.0894 119.1647 119.3805 121.4548 113.1483 109.0455 107.4688 109.4451 110.7529 106.7596 115.6372 123.1799 121.1823 111.2903 110.6687 111.7638 107.2893 107.906 107.7322 127.4698 107.7901 124.7401 121.2426 120.4568 118.3006 109.6574 131.4406 118.902 118.0232 120.6318 121.345 115.6556 115.1098 129.2344 120.2027 120.2019 119.5953 120.1931 122.0575 117.7494 120.2046 121.1402 118.6552 120.0154 120.0327 119.9519 120.0046 120.0145 119.9809 119.987 120.0081 120.005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 9 9 13 13 11 11 29 29 29 30 30 30 6 6 8 8 20 20 5 5 5 8 8 8 20 20 20 5 5 5 6 6 6 20 20 20 4 4 10 10 4 4 7 7 5 5 23 23 1 1 7 7 5 5 27 27 2 2 9 9 1 1 2 2 13 13 16 16 13 13 15 15 14 14 31 31 14 14 32 32 15 15 33 33 16 16 34 34 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 9 9 13 13 11 11 13 13 6 6 6 6 6 6 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 7 11 2 14 9 12 1 14 4 21 22 4 21 22 7 10 7 10 7 10 3 21 22 3 21 22 3 21 22 24 25 26 24 25 26 24 25 26 9 23 9 23 12 27 12 27 1 11 1 11 2 12 2 12 11 28 11 28 10 28 10 28 15 16 15 16 17 31 17 31 18 32 18 32 19 33 19 33 19 34 19 34 18 35 18 35 17 35 17 35 179.9929 -0.0269 0.0326 179.8854 0.0044 -179.9982 -0.0234 -179.8514 59.4575 -62.5892 -177.9581 175.6396 53.5928 -61.7761 -62.2089 117.8382 63.0739 -116.879 179.9718 0.0189 177.5893 -60.5878 56.8505 51.9726 173.7955 -68.7662 -63.424 58.3989 175.8372 170.2388 51.0352 -69.0386 -64.2542 176.5422 56.4684 51.664 -67.5397 172.3866 -179.957 -0.2405 -0.005 179.7114 179.9641 -0.0401 0.0123 -179.9919 179.9771 0.0 0.2545 -179.7226 0.0149 -179.9828 179.9959 -0.0019 -0.0138 -179.9959 179.9903 0.0082 -179.9885 -0.0066 0.0086 179.9906 0.001 -179.949 179.8298 -0.1203 -179.9589 0.0263 -0.0086 179.9767 179.9693 -0.036 0.0189 -179.9864 -0.0108 179.9988 -179.9967 0.0129 -0.01 179.9913 179.9952 -0.0035 0.0198 -179.9938 -179.9897 -0.0033 -0.0094 -179.9959 179.9893 0.0029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 199 210 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 35 35 35 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= 10731 NPrTT= 55062 LenC2= 9086 LenP2D= 29464. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 4.46D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00127 0.00259 0.00421 0.00846 0.01600 0.01613 0.01961 0.02040 0.02058 0.02073 0.02075 0.02105 0.02123 0.02127 0.02136 0.02140 0.02149 0.02156 0.02156 0.02157 0.02157 0.02165 0.02201 0.02207 0.02439 0.02535 0.03813 0.04420 0.04957 0.05407 0.05641 0.05703 0.05869 0.09273 0.12805 0.14698 0.15358 0.15990 0.16000 0.16000 0.16000 0.16000 0.16001 0.16006 0.16011 0.16033 0.16106 0.16234 0.16862 0.18336 0.21864 0.22009 0.22128 0.22501 0.23398 0.23598 0.23668 0.24748 0.25005 0.25046 0.25079 0.27589 0.28540 0.30944 0.33356 0.33618 0.33844 0.34114 0.34199 0.34224 0.34411 0.34555 0.35059 0.35124 0.35195 0.35262 0.35267 0.35337 0.35466 0.35659 0.38790 0.40940 0.41342 0.42109 0.42182 0.42496 0.44312 0.44492 0.45086 0.45366 0.45679 0.46103 0.46336 0.46482 0.46637 0.48016 0.50276 0.55563 0.59400 RFO step: Lambda=-1.06588432D-06. 1 2 3 0.00187823 0.00000233 0.00000000 0.00000258 0.00000191 0.00000191 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 2.66786 2.73377 2.67808 2.51192 2.78475 1.93524 1.93231 2.88915 2.95261 2.92472 2.09817 2.68628 2.70099 2.10864 2.09232 2.63935 2.06688 2.08524 2.08789 2.09051 2.69300 2.66848 2.07179 2.66356 2.06638 2.75730 2.68644 2.68834 2.66446 2.06770 2.66114 2.06864 2.67412 2.07005 2.67667 2.06996 2.07048 1.80940 1.84292 1.99790 2.01110 1.96098 1.92972 1.97084 1.87734 1.93583 1.86441 1.88091 2.10046 2.09468 2.08790 1.94400 1.98610 1.88428 1.88780 1.89623 1.86199 2.03817 2.12386 2.12112 1.90460 1.94152 1.94040 1.90991 1.88481 1.88152 2.23799 1.88020 2.16499 2.14362 2.06307 2.07648 1.90849 2.29239 2.08231 2.04938 2.12508 2.10872 1.98377 2.04511 2.25430 2.11533 2.07807 2.08979 2.09250 2.08448 2.10621 2.09399 2.07266 2.11653 2.09978 2.08943 2.09398 2.09875 2.08994 2.09450 2.09156 2.09569 2.09594 -3.14012 -0.00007 0.00051 -3.14055 0.00066 3.14097 -0.00072 3.14025 1.24701 -0.89247 -2.95572 -2.72252 1.42118 -0.64207 -1.16605 1.95733 1.01442 -2.14538 3.08743 -0.07238 -3.00896 -0.81394 1.20090 1.07400 -3.01416 -0.99932 -0.97124 1.22378 -3.04456 -3.08435 1.08989 -1.00726 -0.90721 -3.01615 1.16989 1.12790 -0.98104 -3.07819 3.12543 -0.02459 0.00198 3.13514 -3.12758 0.01910 -0.00406 -3.14057 3.14014 0.00031 0.00696 -3.13287 -0.00036 -3.14085 3.13978 -0.00071 0.00360 -3.13691 3.14007 -0.00044 -3.14142 -0.00090 -0.00121 3.13931 0.00323 -3.13900 -3.13773 0.00322 3.14030 -0.00135 -0.00065 3.14089 -3.14051 0.00082 0.00046 -3.14140 0.00031 3.14148 -3.14123 -0.00006 0.00008 -3.14145 -3.14124 0.00041 0.00022 3.14141 -3.14094 0.00025 -0.00042 3.14157 3.14111 -0.00008 0.00035 -0.00050 0.00008 0.00019 0.00014 -0.00002 -0.00001 0.00014 -0.00005 -0.00009 -0.00001 0.00003 0.00000 -0.00006 0.00000 -0.00009 0.00000 0.00002 -0.00004 0.00001 -0.00009 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00003 -0.00004 0.00000 -0.00005 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00004 -0.00008 -0.00003 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00003 0.00000 -0.00003 -0.00003 -0.00001 0.00001 0.00004 0.00000 0.00000 -0.00002 -0.00001 0.00003 -0.00002 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00008 0.00008 0.00001 -0.00003 0.00002 0.00001 0.00003 -0.00004 0.00000 0.00000 -0.00001 0.00010 0.00005 -0.00016 -0.00002 0.00001 0.00001 -0.00001 -0.00005 0.00005 -0.00003 -0.00005 0.00007 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00034 -0.00110 0.00018 0.00058 0.00033 0.00003 0.00004 0.00034 -0.00030 -0.00022 0.00001 0.00004 0.00009 -0.00010 0.00005 -0.00025 0.00007 0.00000 -0.00027 0.00025 0.00021 -0.00011 0.00006 -0.00003 0.00001 -0.00004 0.00006 0.00008 -0.00007 0.00002 -0.00007 -0.00003 -0.00004 0.00002 -0.00003 0.00003 -0.00002 0.00023 -0.00033 -0.00020 -0.00015 0.00015 -0.00028 -0.00035 -0.00039 0.00053 0.00015 0.00037 0.00032 -0.00015 -0.00018 -0.00005 -0.00026 0.00003 0.00010 0.00004 0.00016 0.00004 -0.00008 0.00004 0.00043 -0.00025 -0.00008 0.00047 -0.00102 0.00043 0.00008 -0.00025 0.00017 0.00013 -0.00037 0.00024 0.00007 0.00016 -0.00023 0.00007 0.00000 -0.00007 0.00027 0.00052 -0.00079 -0.00010 0.00004 0.00006 -0.00003 -0.00031 0.00034 -0.00012 -0.00030 0.00042 -0.00001 -0.00002 0.00003 0.00008 -0.00011 0.00003 0.00002 -0.00003 0.00001 -0.00008 -0.00010 0.00021 0.00018 0.00016 0.00022 -0.00023 -0.00019 0.00429 0.00440 0.00433 0.00421 0.00432 0.00425 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-0.00041 0.00055 -0.00006 0.00007 -0.00001 0.00007 -0.00002 -0.00005 0.00007 -0.00003 -0.00004 0.00014 0.00024 -0.00048 0.00014 -0.00033 -0.00003 0.00051 -0.00020 0.00575 0.00554 0.00570 0.00619 0.00598 0.00614 -0.00241 -0.00356 -0.00202 -0.00317 -0.00220 -0.00335 0.00005 -0.00016 0.00005 -0.00025 -0.00046 -0.00025 -0.00035 -0.00056 -0.00035 0.00090 0.00051 0.00022 0.00102 0.00063 0.00034 0.00119 0.00081 0.00051 -0.00115 -0.00096 -0.00001 0.00018 0.00100 0.00097 -0.00013 -0.00016 0.00025 0.00013 0.00006 -0.00005 0.00004 -0.00022 0.00014 -0.00012 0.00014 0.00007 0.00017 0.00010 -0.00035 -0.00028 -0.00002 0.00005 0.00003 -0.00015 0.00076 0.00058 -0.00017 -0.00013 0.00000 0.00005 0.00014 0.00014 -0.00003 -0.00003 0.00001 0.00003 -0.00003 -0.00001 0.00004 0.00002 0.00004 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00003 -0.00004 0.00000 -0.00001 2.66867 2.73174 2.67828 2.51261 2.78533 1.93519 1.93230 2.88973 2.95241 2.92426 2.09809 2.68634 2.70107 2.10839 2.09232 2.63908 2.06689 2.08530 2.08771 2.09062 2.69296 2.66841 2.07182 2.66357 2.06639 2.75732 2.68651 2.68843 2.66437 2.06773 2.66103 2.06861 2.67406 2.07006 2.67663 2.06998 2.07046 1.80966 1.84233 1.99794 2.01119 1.96118 1.92954 1.97100 1.87706 1.93614 1.86445 1.88084 2.10076 2.09456 2.08771 1.94413 1.98568 1.88427 1.88812 1.89612 1.86208 2.03806 2.12379 2.12131 1.90465 1.94156 1.94038 1.91018 1.88425 1.88175 2.23799 1.87975 2.16544 2.14377 2.06275 2.07665 1.90869 2.29255 2.08194 2.04945 2.12508 2.10866 1.98435 2.04571 2.25313 2.11517 2.07814 2.08987 2.09248 2.08412 2.10659 2.09385 2.07225 2.11708 2.09972 2.08950 2.09397 2.09881 2.08992 2.09445 2.09164 2.09566 2.09589 -3.13999 0.00017 0.00003 -3.14041 0.00032 3.14094 -0.00022 3.14005 1.25277 -0.88692 -2.95002 -2.71633 1.42716 -0.63593 -1.16846 1.95377 1.01240 -2.14855 3.08523 -0.07572 -3.00891 -0.81410 1.20095 1.07374 -3.01463 -0.99957 -0.97159 1.22322 -3.04491 -3.08346 1.09040 -1.00704 -0.90619 -3.01552 1.17023 1.12909 -0.98024 -3.07767 3.12428 -0.02555 0.00197 3.13533 -3.12658 0.02007 -0.00419 -3.14073 3.14039 0.00045 0.00702 -3.13292 -0.00031 -3.14107 3.13992 -0.00083 0.00374 -3.13684 3.14024 -0.00034 3.14142 -0.00118 -0.00123 3.13936 0.00325 -3.13915 -3.13697 0.00381 3.14013 -0.00148 -0.00065 3.14093 -3.14037 0.00097 0.00042 -3.14143 0.00032 3.14152 -3.14126 -0.00007 0.00013 -3.14144 -3.14120 0.00042 0.00023 3.14143 -3.14097 0.00024 -0.00045 3.14153 3.14111 -0.00009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000502 0.000056 0.009179 0.001878 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.153954e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 8 8 8 9 10 10 11 12 13 14 14 15 15 16 16 17 17 18 18 19 9 13 11 13 6 29 30 5 6 8 20 7 10 21 22 9 23 24 25 26 11 12 27 12 28 14 15 16 17 31 18 32 19 33 19 34 35 1.4118 1.4466 1.4172 1.3293 1.4736 1.0241 1.0225 1.5289 1.5625 1.5477 1.1103 1.4215 1.4293 1.1158 1.1072 1.3967 1.0937 1.1035 1.1049 1.1062 1.4251 1.4121 1.0963 1.4095 1.0935 1.4591 1.4216 1.4226 1.41 1.0942 1.4082 1.0947 1.4151 1.0954 1.4164 1.0954 1.0956 -DE/DX = 0.0004|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 9 11 6 6 29 5 5 5 6 6 8 4 4 7 3 3 3 4 4 21 5 5 9 4 4 4 24 24 25 1 1 7 5 5 12 2 2 9 10 10 11 1 1 2 13 13 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 13 29 30 30 6 8 20 8 20 20 7 10 10 4 21 22 21 22 22 9 23 23 24 25 26 25 26 26 7 11 11 12 27 27 9 12 12 11 28 28 2 14 14 15 16 16 17 31 31 18 32 32 19 33 33 19 34 34 18 35 35 103.6711 105.5915 114.4713 115.2274 112.356 110.5646 112.921 107.5634 110.9148 106.8228 107.7682 120.3477 120.0166 119.6276 111.3831 113.7952 107.9614 108.163 108.6458 106.6844 116.7787 121.6884 121.5311 109.1258 111.241 111.177 109.43 107.9914 107.8033 128.2276 107.7274 124.0449 122.8204 118.2055 118.9735 109.3482 131.3444 119.3073 117.4208 121.7582 120.821 113.6618 117.1761 129.1621 121.1992 119.0645 119.7363 119.8913 119.4319 120.6769 119.977 118.7547 121.2684 120.3085 119.7154 119.9761 120.2493 119.7448 120.0058 119.8376 120.074 120.0884 -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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0001|-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 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 13 13 9 9 13 13 11 11 29 29 29 30 30 30 6 6 8 8 20 20 5 5 5 8 8 8 20 20 20 5 5 5 6 6 6 20 20 20 4 4 10 10 4 4 7 7 5 5 23 23 1 1 7 7 5 5 27 27 2 2 9 9 1 1 2 2 13 13 16 16 13 13 15 15 14 14 31 31 14 14 32 32 15 15 33 33 16 16 34 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 9 9 13 13 11 11 13 13 6 6 6 6 6 6 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 7 11 2 14 9 12 1 14 4 21 22 4 21 22 7 10 7 10 7 10 3 21 22 3 21 22 3 21 22 24 25 26 24 25 26 24 25 26 9 23 9 23 12 27 12 27 1 11 1 11 2 12 2 12 11 28 11 28 10 28 10 28 15 16 15 16 17 31 17 31 18 32 18 32 19 33 19 33 19 34 19 34 18 35 18 35 17 35 17 -179.9158 -0.0037 0.0292 -179.9401 0.0376 179.9642 -0.0415 179.9232 71.4487 -51.1346 -169.3504 -155.9891 81.4277 -36.7881 -66.8099 112.1468 58.1218 -122.9214 176.8965 -4.1468 -172.4009 -46.6351 68.8065 61.5354 -172.6987 -57.2571 -55.6482 70.1177 -174.4407 -176.7204 62.4459 -57.7116 -51.9792 -172.8129 67.0296 64.624 -56.2097 -176.3672 179.074 -1.4087 0.1132 179.6305 -179.1971 1.0943 -0.2329 -179.9414 179.917 0.018 0.3988 -179.5002 -0.0204 -179.9573 179.8962 -0.0406 0.2063 -179.7315 179.9127 -0.0252 180.0099 -0.0516 -0.0695 179.869 0.1849 -179.8517 -179.7789 0.1845 179.9258 -0.0773 -0.0373 179.9596 -179.9378 0.0472 0.0261 -179.9889 0.0179 179.9936 -179.979 -0.0032 0.0047 -179.992 -179.98 0.0234 0.0129 179.9898 -179.9628 0.0141 -0.0242 179.9989 179.9724 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 236.18399999999986 AuxInfo=1/0/N:8,19,17,18,15,16,10,12,7,6,4,14,5,11,9,13,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,18.2/rA:35ON2NCC3CC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s4;s1s7;s5;s2s9;s10s11;s1s2;s13;s14;s14;s15;s16;s17s18;s4;s6;s6;s7;s8;s8;s8;s10;s12;s3;s3;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.266513 0.000000 6.766729 7.782195 0.000000 4.957151 5.632038 2.514273 0.000000 3.671970 4.139648 3.823527 1.494015 0.000000 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 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 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13228 0.85927 0.95365 0.88069 1.02254 1.21146 1.23564 0.14823 0.33488 0.44437 1.15973 0.83025 0.88698 0.75238 0.97231 1.08337 0.88987 -0.00882 0.15494 0.28234 1.15940 0.83099 0.84545 0.79244 0.91254 1.02574 1.12349 0.14897 0.26664 0.41934 1.17427 0.81400 0.72221 0.62077 0.88163 0.90408 0.86184 0.11765 0.12162 0.03285 1.17435 0.81390 0.75783 0.37227 0.91849 0.92499 0.76597 -0.23451 -0.35104 0.20383 1.17432 0.81423 0.73295 0.62355 0.82218 0.90932 0.90647 0.07477 0.22252 0.18947 1.17424 0.81397 0.74267 0.56151 0.91076 0.95328 0.80300 0.12313 0.24698 0.23750 1.17423 0.81431 0.72724 0.68858 0.93725 0.91148 0.86778 0.23373 0.19548 0.15101 1.17427 0.81373 0.77412 0.28060 0.84580 0.90262 0.86054 -0.08425 0.01555 0.20066 1.17435 0.81402 0.74998 0.55462 0.93313 0.92336 0.77868 0.21167 0.10889 0.25517 1.17422 0.81387 0.76406 0.36652 0.88523 0.93176 0.84153 -0.05570 0.10982 0.22381 1.17435 0.81403 0.75057 0.54537 0.91687 0.94957 0.76214 -0.00818 0.18475 0.23115 1.17436 0.81370 0.78977 0.31546 0.90565 0.82296 0.83719 -0.08494 0.17380 0.20239 1.17425 0.81380 0.75608 0.43909 0.91017 0.94091 0.80574 -0.08498 -0.27398 0.21011 1.17433 0.81396 0.75245 0.54449 0.94920 0.93131 0.75456 0.09009 0.11594 0.23025 1.17434 0.81397 0.75402 0.54765 0.92631 0.95661 0.74875 0.04641 0.19193 0.21842 1.17437 0.81409 0.75425 0.51830 0.92456 0.94515 0.75797 -0.03840 0.14872 0.24036 1.17437 0.81409 0.75431 0.51812 0.93866 0.93168 0.75735 0.07264 0.03528 0.24163 1.17439 0.81410 0.75802 0.51179 0.94673 0.92370 0.74996 0.14044 -0.01232 0.23445 0.52277 0.27314 0.52364 0.26638 0.52297 0.24737 0.51682 0.21246 0.51276 0.24721 0.51446 0.26760 0.51567 0.27034 0.51960 0.23508 0.51742 0.22756 0.51162 0.23841 0.51096 0.22373 0.51708 0.21843 0.51551 0.21288 0.52032 0.24549 0.52012 0.24408 0.52028 0.24308 0.9442 0.5352 -1.2789 1.6773 -88.6909 -107.9337 -113.6984 -9.1519 -8.8173 -1.9551 14.7501 -4.4927 -10.2574 -9.1519 -8.8173 -1.9551 -75.6928 -12.2225 -5.4962 -34.8813 -34.6806 -61.0421 12.6072 2.6174 -6.1502 -19.6395 -7728.6920 -1052.2374 -341.5920 -300.6985 -359.0846 -146.7313 -4.9568 -34.3216 -16.9655 -1644.0193 -1528.7837 -247.9511 -91.5444 -44.8159 36.7817 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 0 236.18399999999986 AuxInfo=1/0/N:8,19,17,18,15,16,10,12,7,6,4,14,5,11,9,13,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,18.2/rA:35ON2NCC3CC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s4;s1s7;s5;s2s9;s10s11;s1s2;s13;s14;s14;s15;s16;s17s18;s4;s6;s6;s7;s8;s8;s8;s10;s12;s3;s3;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.324479 0.000000 6.972513 7.890975 0.000000 5.079403 5.757240 2.508346 0.000000 3.758682 4.229542 3.844273 1.528871 0.000000 5.539223 6.445331 1.473625 1.562453 2.541041 0.000000 2.526673 3.658681 4.566775 2.560134 1.421520 3.169976 0.000000 5.520343 6.506252 3.019325 1.547694 2.564354 2.561857 3.132340 0.000000 1.411771 2.318930 5.871804 3.815239 2.400102 4.430164 1.396686 4.435449 0.000000 4.150836 3.787624 4.780801 2.562549 1.429302 3.582733 2.464241 3.685747 2.757385 0.000000 2.291098 1.417177 6.546093 4.364627 2.836335 5.125946 2.492022 5.189911 1.425075 2.411201 0.000000 3.619531 2.575676 6.085133 3.880838 2.494955 4.786382 2.897829 4.891428 2.446212 1.412097 1.409496 0.000000 1.446647 1.329251 8.065265 6.049314 4.584851 6.603263 3.621848 6.624670 2.247507 4.539810 2.188135 3.576118 0.000000 2.479897 2.519038 9.372374 7.435469 6.003744 7.913865 4.937696 7.924437 3.621367 5.997817 3.627277 4.988292 1.459101 0.000000 2.857121 3.776029 9.683292 7.919972 6.614371 8.268072 5.359951 8.244739 4.236880 6.878571 4.648105 6.055099 2.509769 1.421605 0.000000 3.782094 2.997206 10.513668 8.507426 7.016663 9.044034 6.105697 9.078365 4.727168 6.766142 4.358848 5.568106 2.483856 1.422609 2.459882 0.000000 4.267088 4.965676 11.047772 9.325293 8.024063 9.641802 6.765348 9.617091 5.643123 8.257543 5.975188 7.370387 3.794506 2.450877 1.409969 2.829926 0.000000 4.931182 4.403962 11.778281 9.825854 8.356204 10.311117 7.366793 10.336613 6.017421 8.163168 5.752783 6.976160 3.776703 2.451291 2.831391 1.408214 2.450155 0.000000 5.130205 5.222775 12.025527 10.195484 8.803051 10.583719 7.654681 10.582725 6.404941 8.827727 6.442621 7.771711 4.291511 2.832584 2.450362 2.449286 1.415083 1.416432 0.000000 5.894121 6.215492 2.688533 1.110304 2.143526 2.162909 3.447625 2.162622 4.543188 2.586460 4.798412 3.998203 6.704507 8.136539 8.751204 9.100609 10.161164 10.461032 10.943622 0.000000 5.472904 6.125549 2.177972 2.184792 2.660513 1.115845 3.323133 3.510029 4.352494 3.381242 4.855267 4.453351 6.383908 7.695394 8.150002 8.736276 9.509705 10.013531 10.364990 2.543097 0.000000 5.114091 6.388522 2.098520 2.184803 2.843134 1.107209 2.947700 2.765085 4.220138 4.099825 5.175058 5.136011 6.321322 7.525507 7.702915 8.750376 9.039615 9.942727 10.076468 3.075260 1.783376 0.000000 2.847760 4.493557 4.394525 2.795805 2.202375 3.113997 1.093747 2.991003 2.178254 3.467959 3.481162 3.991412 4.179666 5.325254 5.465909 6.616712 6.828275 7.775506 7.871600 3.852808 3.497114 2.546625 0.000000 6.544260 7.570069 2.598640 2.175337 3.503503 2.725562 4.130255 1.103460 5.475767 4.569701 6.233928 5.858588 7.684878 8.976811 9.248659 10.149927 10.612142 11.401837 11.615703 2.512736 3.777854 2.997333 3.878989 0.000000 5.701047 6.466766 3.982620 2.203431 2.858450 3.528707 3.490577 1.104862 4.605628 3.691021 5.188177 4.809862 6.676557 7.976721 8.379151 9.052879 9.737920 10.319775 10.632305 2.489336 4.361920 3.811585 3.535164 1.802629 0.000000 5.011567 6.352787 3.494592 2.203669 2.821480 2.880038 2.849409 1.106248 4.145279 4.130628 5.149057 5.153290 6.249891 7.442220 7.592851 8.684949 8.928021 9.868764 9.981890 3.096054 3.836787 2.636121 2.363873 1.787595 1.786593 0.000000 5.246343 4.717260 4.715770 2.735854 2.173962 3.768089 3.445530 3.899606 3.853515 1.096342 3.406634 2.166989 5.577290 7.028753 7.955457 7.714336 9.325619 9.120229 9.849092 2.291427 3.542543 4.522697 4.362875 4.610700 3.830130 4.587428 0.000000 4.473145 2.908598 6.891211 4.756696 3.488726 5.667776 3.991309 5.796631 3.445941 2.194346 2.182140 1.093483 4.128032 5.427156 6.636428 5.746305 7.870110 7.137367 8.091498 4.678107 5.245492 6.117014 5.084881 6.721867 5.622373 6.153472 2.518881 0.000000 7.592132 8.255418 1.024085 2.865527 4.202457 2.114376 5.153135 3.529073 6.393900 4.878180 6.880194 6.222518 8.576451 9.934906 10.359064 10.999275 11.740162 12.305216 12.648171 2.629723 2.496043 2.986991 5.153349 3.065275 4.326671 4.219285 4.584664 6.903993 0.000000 7.435269 8.523084 1.022537 3.402510 4.636736 2.121701 5.160697 3.788817 6.453964 5.643776 7.231911 6.886050 8.589836 9.828385 10.028920 11.013507 11.354928 12.228681 12.389061 3.696559 2.680387 2.339005 4.833477 3.290411 4.815873 4.054836 5.650116 7.721436 1.700274 0.000000 2.481864 4.059926 8.973742 7.335078 6.151087 7.605745 4.801511 7.557144 3.886276 6.632682 4.621110 6.015280 2.731100 2.178736 1.094181 3.448201 2.181619 3.925529 3.445631 8.246903 7.582461 6.945584 4.718884 8.514677 7.767551 6.817218 7.728069 6.746792 9.714894 9.263093 0.000000 4.112636 2.662686 10.482631 8.404245 6.880526 9.019229 6.164553 9.076922 4.769077 6.411966 4.079424 5.103934 2.676715 2.172658 3.443775 1.094678 3.924418 2.186699 3.449372 8.876775 8.646496 8.858053 6.831196 10.155126 8.992045 8.812573 7.270518 5.091448 10.874407 11.051054 4.340493 0.000000 4.902152 5.918950 11.438784 9.845501 8.635566 10.080575 7.305898 10.035693 6.311645 9.010018 6.817743 8.225854 4.678832 3.442741 2.172366 3.925349 1.095424 3.443165 2.179772 10.746404 10.011292 9.382721 7.214398 10.984715 10.204722 9.257076 10.095413 8.800386 12.193808 11.671644 2.511230 5.019833 0.000000 5.905337 5.068757 12.666543 10.674676 9.177658 11.194689 8.274192 11.233794 6.898069 8.856053 6.469300 7.591176 4.653173 3.443232 3.926767 2.171066 3.443108 1.095376 2.181267 11.245493 10.848215 10.884052 8.752147 12.309343 11.173691 10.820326 9.756681 7.611080 13.145494 13.145376 5.020904 2.519909 4.348821 0.000000 6.198684 6.299085 13.071909 11.272672 9.890878 11.637012 8.725300 11.632965 7.491458 9.922762 7.535090 8.856749 5.387144 3.928234 3.442131 3.441122 2.181011 2.182381 1.095650 12.032582 11.418631 11.099789 8.902941 12.658821 11.681751 11.002567 10.941723 9.149296 13.710561 13.408811 4.350999 4.356581 2.511448 2.513505 0.000000 1.1665772 0.1427643 0.1324971 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= 209 210 210 210 210 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 10731 NPrTT= 55062 LenC2= 8998 LenP2D= 29061. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 4.92D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 212 212 212 212 212 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -802.609191496184 -802.642683676667 -0.033492180483 -802.861178548311 -0.218494871644 -802.881897519008 -0.020718970697 -802.936123576230 -0.054226057222 -802.939095588700 -0.002972012471 -802.939702630183 -0.000607041483 -802.939748921036 -0.000046290852 -802.939755421438 -0.000006500402 -802.939692718004 0.000062703434 -802.939692831213 -0.000000113209 -802.939692955823 -0.000000124610 -802.939693040283 -0.000000084460 -802.939693047046 -0.000000006763 -802.939693047420 -0.000000000374 -802.939693047483 -0.000000000063 -802.939693047504 -0.000000000021 -802.939693048 17 8.002912287269e+02 -4.463686556642e+03 1.562883368103e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 939524096 MDV= 632987080 LenX= 632987080 LenY= 632937355 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.71465406e-01 2.10579186e-01 -5.03145538e-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 34 35 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007543732 0.038738041 0.003908332 -0.021723375 -0.019258921 -0.002639121 0.011174189 0.003184182 0.004714012 0.017764588 0.013516856 0.001587266 0.010969674 0.010076046 -0.000943914 -0.006600428 -0.002842676 -0.000619970 -0.010445661 0.000092585 -0.000546559 0.001064983 -0.001195811 0.002382320 0.038021580 0.020733305 0.003491018 -0.010465841 -0.015286203 -0.001980194 0.027614757 -0.029017818 -0.001954034 0.002071977 -0.007738363 -0.000436987 -0.046146839 -0.009602051 -0.002318126 0.002674610 -0.004480479 -0.000371660 -0.000247422 0.019025158 0.001789608 -0.008588568 -0.015445396 -0.001787139 -0.000747115 0.008192201 0.000721347 -0.004174275 -0.008007203 -0.000900014 -0.013835519 0.004937663 0.000042784 0.003350543 -0.006599943 -0.001689264 -0.010345259 -0.010293307 -0.008326110 -0.006569314 0.003705239 0.002574184 0.002528240 0.006391925 0.000913858 0.004871636 0.003528542 -0.001837897 -0.003095176 -0.004558517 0.004202577 -0.002759827 0.005597718 -0.000183207 0.005572070 -0.001125416 0.000053632 -0.002859585 -0.005673333 -0.000609221 0.009865359 -0.007237861 0.005244054 0.002612670 0.011393532 -0.004476289 0.006747540 -0.000631049 0.000162473 0.005837976 -0.003755854 -0.000172498 -0.000937356 0.006118847 0.000577288 -0.004244937 -0.004522381 -0.000559214 -0.006499627 0.002040745 -0.000013334 0.046146839 0.010639232 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -802.960754423430 -802.960849100746 -0.000094677316 -802.960844817305 0.000004283441 -802.960850060829 -0.000005243524 -802.960881058253 -0.000030997425 -802.960881191097 -0.000000132844 -802.960881264330 -0.000000073233 -802.960881359903 -0.000000095573 -802.960881387476 -0.000000027573 -802.960881388110 -0.000000000634 -802.960881388130 -0.000000000020 -802.960881388155 -0.000000000025 -802.960881388 12 7.989263581609e+02 -4.413890011284e+03 1.538982613467e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 939524096 MDV= 632987080 LenX= 632987080 LenY= 632937355 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.831032 -14.007837 -13.973759 -9.996599 -9.967022 -9.940319 -9.932442 -9.922056 -9.920267 -9.915733 -9.915292 -9.915175 -9.914170 -9.913923 -9.913710 -9.913294 -9.908644 -9.906548 -9.873869 -1.026752 -0.855359 -0.801816 -0.792367 -0.779471 -0.723423 -0.701484 -0.684575 -0.680658 -0.652252 -0.600068 -0.593248 -0.568589 -0.554313 -0.543959 -0.529719 -0.508123 -0.474584 -0.466379 -0.453737 -0.440871 -0.427553 -0.417222 -0.408561 -0.405267 -0.400496 -0.391521 -0.388281 -0.380300 -0.372812 -0.363501 -0.346953 -0.339685 -0.337998 -0.320619 -0.316235 -0.313695 -0.306497 -0.301919 -0.294279 -0.292285 -0.282762 -0.246605 -0.237621 -0.234376 -0.220738 -0.200904 -0.176147 -0.087146 -0.044169 -0.037445 -0.024861 0.014029 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1.086025 1.112802 1.120659 1.138757 1.142166 1.164061 1.180478 1.193645 1.197550 1.205647 1.238271 1.266158 1.342491 1.348958 1.370770 1.431658 1.478409 1.478956 1.507387 1.793223 22.288214 22.388368 22.485003 22.526228 22.548625 22.559278 22.592015 22.597483 22.623039 22.644076 22.675570 22.679397 22.696601 22.715757 22.768977 22.782810 31.469055 31.555626 41.535865 29.115439 22.045836 22.050053 15.953806 15.952711 15.952571 15.953470 15.959949 15.955751 15.956075 15.953404 15.954341 15.955834 15.954774 15.955171 15.954950 15.955170 15.957790 15.956816 2.370284 2.214772 1.701944 1.551062 1.550188 1.594318 1.568887 1.635725 1.676230 1.707700 1.462171 1.592529 1.582454 1.565032 1.596172 1.550074 1.449065 1.261172 1.573244 1.327152 1.313187 1.409774 1.349326 1.248782 1.378695 1.325967 1.484256 1.266852 1.195108 1.341266 1.339362 1.536350 1.095367 1.121688 1.506568 1.285463 1.541821 1.454862 1.482080 1.302941 1.371651 1.311783 1.197222 1.991055 1.136792 1.445290 1.381059 1.624525 1.625910 1.382389 1.513059 1.658108 1.838864 1.497196 1.978100 1.561352 1.281942 1.614053 1.179490 1.732614 1.358257 1.199394 1.192946 1.376406 1.278590 1.234864 1.664692 1.405375 1.405029 1.416734 1.362742 1.184849 1.469911 1.109798 1.420443 1.366254 1.038871 1.199682 1.335795 1.548288 1.443136 1.325356 1.454716 1.334100 1.270939 1.346553 1.421300 1.479501 1.460079 1.608050 1.859454 1.821741 1.499099 1.267323 1.470203 1.420990 1.639660 1.789825 1.480401 1.688775 1.780549 1.598278 1.520953 1.996620 1.537852 1.730005 2.041515 1.480484 2.225400 2.223076 2.189583 2.024458 1.714035 2.010339 1.920145 2.519383 2.173383 1.694042 2.008050 2.465067 1.651572 1.664510 2.115435 2.199064 2.203475 2.209805 1.788620 1.788933 2.356591 2.140978 2.086274 2.289113 3.257604 2.726511 2.728961 2.218353 2.055445 2.022943 2.128924 2.142788 2.274646 2.680250 2.183134 2.542411 2.270607 2.459858 2.435150 2.613631 2.809276 2.861401 2.834263 2.907869 3.057196 3.108287 3.072871 2.930967 2.929671 2.879224 2.691524 2.804039 2.894477 3.042592 2.749690 2.825581 2.620890 2.883947 2.661225 2.679348 2.669800 2.759733 2.784295 2.669979 2.728294 2.734383 2.985026 2.724175 2.773431 2.987089 2.891512 3.190996 2.909562 3.051764 4.023826 5.461382 57.409016 57.409763 57.411339 57.410699 57.405651 57.407364 57.402361 57.401630 57.400185 57.395730 57.396973 57.394204 57.383606 57.400481 57.380893 57.384426 80.072985 80.067077 105.841280 7.989263581609D+02 PT2380.600S 2017-05-11T15:48:20.000+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 34 35 O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.222997 -0.003347 -0.525005 -0.250930 0.653924 -0.469786 -0.567042 -0.701081 0.216355 -0.503876 -0.055124 -0.320610 0.049659 0.308814 -0.356577 -0.378401 -0.239359 -0.238123 -0.241270 0.204090 0.209973 0.229658 0.270723 0.240031 0.217943 0.213992 0.245328 0.255014 0.249979 0.265310 0.264497 0.271613 0.234191 0.235798 0.236636 0.00000 -9.94032 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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 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13243 0.85919 0.95710 0.91050 0.98792 1.18167 1.23686 0.18891 0.36079 0.46052 1.15980 0.83022 0.88805 0.77310 0.95326 1.07387 0.88472 0.02314 0.16965 0.29316 1.15926 0.83126 0.82773 0.75946 0.91665 0.96095 1.20909 0.18630 0.17558 0.55677 1.17433 0.81401 0.72270 0.62330 0.86078 0.89853 0.85966 0.09052 0.13653 0.03252 1.17443 0.81395 0.75608 0.41735 0.90557 0.90691 0.75502 -0.20032 -0.32692 0.20187 1.17438 0.81427 0.73190 0.62731 0.79201 0.91966 0.89767 0.05750 0.22268 0.18633 1.17428 0.81399 0.74229 0.57686 0.90068 0.94532 0.80048 0.11876 0.22490 0.24637 1.17425 0.81432 0.72508 0.70141 0.93615 0.89871 0.86972 0.23264 0.20308 0.16105 1.17438 0.81380 0.77094 0.32607 0.83380 0.88211 0.84416 -0.09483 0.01088 0.20454 1.17439 0.81405 0.75008 0.56493 0.92555 0.91165 0.77453 0.19322 0.10445 0.25894 1.17432 0.81394 0.76203 0.40446 0.86125 0.91606 0.83174 -0.05086 0.06853 0.22913 1.17437 0.81406 0.75031 0.55427 0.90991 0.94293 0.76431 0.01124 0.17335 0.23356 1.17453 0.81376 0.78896 0.37311 0.88468 0.79442 0.82072 -0.08816 0.15114 0.21085 1.17431 0.81386 0.75281 0.47982 0.88975 0.93159 0.80084 -0.09513 -0.26784 0.21334 1.17438 0.81400 0.75268 0.56149 0.94044 0.91957 0.75023 0.08870 0.12149 0.23247 1.17439 0.81400 0.75433 0.56311 0.91727 0.94553 0.74533 0.04578 0.18489 0.22277 1.17441 0.81413 0.75436 0.52986 0.91428 0.93655 0.75553 -0.03154 0.13790 0.24280 1.17441 0.81413 0.75429 0.53041 0.92888 0.92280 0.75481 0.06319 0.04078 0.24389 1.17444 0.81415 0.75771 0.52848 0.93912 0.91031 0.74624 0.13891 -0.01155 0.23748 0.51719 0.28135 0.51464 0.27199 0.51670 0.27513 0.51224 0.22994 0.50568 0.23810 0.51110 0.26950 0.51272 0.28426 0.51607 0.24845 0.51274 0.23445 0.50274 0.23412 0.50226 0.21760 0.51312 0.22461 0.51155 0.21769 0.51571 0.25468 0.51558 0.25316 0.51552 0.25271 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 O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.275896 -0.048973 -0.583053 -0.212873 0.596059 -0.423721 -0.543944 -0.716412 0.234152 -0.471791 -0.010603 -0.328299 0.075993 0.306645 -0.355448 -0.367400 -0.228283 -0.227571 -0.235281 0.201459 0.213369 0.208174 0.257816 0.256225 0.219399 0.203020 0.235480 0.252815 0.263146 0.280146 0.262264 0.270754 0.229610 0.231254 0.231765 0.00000 4.17062530e-01 3.99277320e-01 -4.72557696e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0601 1.0149 -1.2011 1.8964 -85.5029 -104.2723 -115.6641 -4.3854 -8.4379 -0.9603 16.3102 -2.4592 -13.8510 -4.3854 -8.4379 -0.9603 -75.2614 -5.0256 -3.2499 -12.2719 -5.7161 -64.3691 10.0587 -0.8580 -6.3075 -17.8551 -8111.8111 -984.6148 -365.2343 -134.8952 -391.7752 -62.0491 -18.5707 -19.5673 -28.4652 -1576.2775 -1654.8087 -249.2072 -78.2955 -47.0529 25.5244 0 -802.9608814 7.06E-9 1.322E-4 12.1262226,-1.8283359,-10.2978866,-3.260463,-6.2733931,-0.7139515 C01 [X(C16H16N2O1)] 0.4170625 0.3992773 -0.4725577 @ -0.000671997 -0.000219316 -0.000075477 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0.000012094 -0.000025687 0.000002688 -0.000001904 -0.000006111 -0.000004964 0.000007471 0.000035485 -0.000032802 -0.000008292 0.000054420 0.000022277 0.000009884 -0.000007961 -0.000003780 -0.000009227 -0.000006963 0.000002453 0.000002494 0.000004656 -0.000004525 -0.000005110 236.18399999999986 AuxInfo=1/0/N:8,19,17,18,15,16,10,12,7,6,4,14,5,11,9,13,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,18.2/rA:35ON2NCC3CC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s4;s1s7;s5;s2s9;s10s11;s1s2;s13;s14;s14;s15;s16;s17s18;s4;s6;s6;s7;s8;s8;s8;s10;s12;s3;s3;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000043935 EM64L-G09RevD.01 11-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C16H16N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 236.18399999999986 0 1 AuxInfo=1/0/N:8,19,17,18,15,16,10,12,7,6,4,14,5,11,9,13,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,18.2/rA:35ON2NCC3CC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s4;s1s7;s5;s2s9;s10s11;s1s2;s13;s14;s14;s15;s16;s17s18;s4;s6;s6;s7;s8;s8;s8;s10;s12;s3;s3;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6152.inp" -scrdir="/scratch/" chk=000043935-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 000043935 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000675 0.000134 0.078866 0.023188 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.127299e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1273.0201258151 222 520 222 67 67 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 35 35 35 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 0 236.18399999999986 AuxInfo=1/0/N:8,19,17,18,15,16,10,12,7,6,4,14,5,11,9,13,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,18.2/rA:35ON2NCC3CC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s4;s1s7;s5;s2s9;s10s11;s1s2;s13;s14;s14;s15;s16;s17s18;s4;s6;s6;s7;s8;s8;s8;s10;s12;s3;s3;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.324479 0.000000 6.972513 7.890976 0.000000 5.079404 5.757241 2.508346 0.000000 3.758682 4.229542 3.844273 1.528871 0.000000 5.539222 6.445331 1.473626 1.562452 2.541041 0.000000 2.526673 3.658681 4.566775 2.560134 1.421519 3.169975 0.000000 5.520344 6.506253 3.019325 1.547693 2.564354 2.561856 3.132340 0.000000 1.411772 2.318931 5.871804 3.815239 2.400101 4.430163 1.396686 4.435449 0.000000 4.150836 3.787625 4.780801 2.562550 1.429302 3.582732 2.464241 3.685747 2.757385 0.000000 2.291099 1.417177 6.546093 4.364628 2.836336 5.125946 2.492022 5.189911 1.425076 2.411201 0.000000 3.619532 2.575677 6.085133 3.880839 2.494955 4.786382 2.897829 4.891428 2.446212 1.412097 1.409496 0.000000 1.446648 1.329251 8.065266 6.049314 4.584851 6.603263 3.621849 6.624670 2.247508 4.539811 2.188135 3.576118 0.000000 2.479897 2.519037 9.372374 7.435469 6.003743 7.913864 4.937696 7.924437 3.621368 5.997817 3.627277 4.988292 1.459100 0.000000 2.857121 3.776028 9.683292 7.919972 6.614371 8.268071 5.359951 8.244739 4.236880 6.878571 4.648105 6.055099 2.509768 1.421605 0.000000 3.782094 2.997206 10.513669 8.507426 7.016663 9.044034 6.105698 9.078366 4.727169 6.766143 4.358849 5.568106 2.483857 1.422608 2.459882 0.000000 4.267088 4.965675 11.047772 9.325292 8.024062 9.641801 6.765348 9.617090 5.643123 8.257543 5.975188 7.370387 3.794505 2.450877 1.409969 2.829925 0.000000 4.931182 4.403962 11.778281 9.825855 8.356203 10.311117 7.366793 10.336614 6.017422 8.163168 5.752783 6.976160 3.776703 2.451291 2.831392 1.408214 2.450155 0.000000 5.130205 5.222775 12.025528 10.195484 8.803050 10.583718 7.654682 10.582725 6.404941 8.827728 6.442621 7.771712 4.291511 2.832585 2.450362 2.449286 1.415083 1.416432 0.000000 5.894121 6.215493 2.688532 1.110303 2.143526 2.162909 3.447625 2.162621 4.543188 2.586460 4.798413 3.998203 6.704507 8.136539 8.751204 9.100610 10.161163 10.461032 10.943622 0.000000 5.472904 6.125550 2.177971 2.184793 2.660514 1.115845 3.323133 3.510029 4.352494 3.381242 4.855268 4.453352 6.383909 7.695395 8.150003 8.736277 9.509705 10.013532 10.364991 2.543097 0.000000 5.114091 6.388522 2.098519 2.184803 2.843134 1.107209 2.947700 2.765085 4.220138 4.099824 5.175058 5.136011 6.321323 7.525507 7.702915 8.750376 9.039615 9.942727 10.076468 3.075260 1.783376 0.000000 2.847759 4.493557 4.394526 2.795805 2.202374 3.113997 1.093747 2.991003 2.178253 3.467959 3.481163 3.991412 4.179666 5.325254 5.465909 6.616712 6.828274 7.775505 7.871599 3.852808 3.497115 2.546625 0.000000 6.544260 7.570069 2.598640 2.175337 3.503503 2.725561 4.130255 1.103460 5.475767 4.569702 6.233928 5.858589 7.684878 8.976811 9.248659 10.149928 10.612142 11.401837 11.615704 2.512736 3.777854 2.997332 3.878990 0.000000 5.701048 6.466767 3.982620 2.203431 2.858450 3.528707 3.490577 1.104862 4.605628 3.691022 5.188178 4.809863 6.676557 7.976721 8.379151 9.052879 9.737920 10.319775 10.632306 2.489337 4.361920 3.811585 3.535165 1.802629 0.000000 5.011567 6.352788 3.494592 2.203669 2.821481 2.880037 2.849409 1.106249 4.145279 4.130628 5.149058 5.153291 6.249891 7.442220 7.592851 8.684950 8.928020 9.868764 9.981891 3.096054 3.836787 2.636121 2.363874 1.787595 1.786593 0.000000 5.246344 4.717261 4.715770 2.735855 2.173962 3.768089 3.445530 3.899606 3.853515 1.096342 3.406634 2.166989 5.577291 7.028753 7.955458 7.714337 9.325619 9.120230 9.849093 2.291427 3.542544 4.522697 4.362875 4.610700 3.830130 4.587428 0.000000 4.473145 2.908598 6.891211 4.756696 3.488726 5.667775 3.991309 5.796631 3.445940 2.194346 2.182140 1.093482 4.128032 5.427156 6.636428 5.746306 7.870110 7.137367 8.091498 4.678107 5.245492 6.117014 5.084881 6.721867 5.622373 6.153472 2.518881 0.000000 7.592132 8.255418 1.024085 2.865527 4.202457 2.114376 5.153135 3.529072 6.393899 4.878180 6.880194 6.222518 8.576451 9.934905 10.359064 10.999275 11.740162 12.305216 12.648171 2.629723 2.496042 2.986990 5.153349 3.065275 4.326671 4.219285 4.584664 6.903993 0.000000 7.435269 8.523085 1.022537 3.402510 4.636737 2.121702 5.160697 3.788817 6.453964 5.643776 7.231912 6.886051 8.589837 9.828386 10.028920 11.013508 11.354928 12.228682 12.389062 3.696559 2.680387 2.339005 4.833478 3.290411 4.815873 4.054836 5.650116 7.721437 1.700274 0.000000 2.481863 4.059925 8.973742 7.335078 6.151087 7.605744 4.801511 7.557144 3.886276 6.632682 4.621109 6.015279 2.731099 2.178736 1.094180 3.448200 2.181619 3.925529 3.445631 8.246902 7.582461 6.945584 4.718883 8.514677 7.767551 6.817218 7.728069 6.746791 9.714893 9.263093 0.000000 4.112637 2.662686 10.482631 8.404245 6.880526 9.019228 6.164554 9.076922 4.769077 6.411967 4.079424 5.103934 2.676715 2.172658 3.443775 1.094678 3.924418 2.186699 3.449372 8.876775 8.646497 8.858053 6.831196 10.155127 8.992045 8.812573 7.270518 5.091449 10.874407 11.051055 4.340493 0.000000 4.902152 5.918950 11.438785 9.845501 8.635566 10.080575 7.305898 10.035693 6.311646 9.010019 6.817743 8.225854 4.678831 3.442741 2.172366 3.925348 1.095424 3.443165 2.179772 10.746404 10.011292 9.382721 7.214397 10.984715 10.204723 9.257076 10.095414 8.800386 12.193807 11.671645 2.511230 5.019833 0.000000 5.905337 5.068757 12.666543 10.674676 9.177657 11.194689 8.274192 11.233794 6.898070 8.856054 6.469299 7.591176 4.653173 3.443232 3.926767 2.171066 3.443107 1.095376 2.181267 11.245493 10.848216 10.884052 8.752146 12.309344 11.173691 10.820326 9.756681 7.611080 13.145494 13.145377 5.020903 2.519909 4.348821 0.000000 6.198684 6.299084 13.071909 11.272673 9.890878 11.637012 8.725300 11.632966 7.491459 9.922762 7.535090 8.856749 5.387144 3.928235 3.442131 3.441121 2.181012 2.182381 1.095650 12.032583 11.418632 11.099789 8.902941 12.658822 11.681751 11.002567 10.941724 9.149296 13.710561 13.408812 4.351000 4.356581 2.511448 2.513505 0.000000 C16H16N2O 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 0 236.18399999999986 AuxInfo=1/0/N:8,19,17,18,15,16,10,12,7,6,4,14,5,11,9,13,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,18.2/rA:35ON2NCC3CC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s4;s1s7;s5;s2s9;s10s11;s1s2;s13;s14;s14;s15;s16;s17s18;s4;s6;s6;s7;s8;s8;s8;s10;s12;s3;s3;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1665771 0.1427643 0.1324971 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= 10731 NPrTT= 55062 LenC2= 8998 LenP2D= 29061. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 4.92D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 210 211 211 212 212 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -802.651259391794 -802.277735334031 0.373524057763 -802.754204879851 -0.476469545820 -802.946477608429 -0.192272728578 -802.942524074285 0.003953534144 -802.951946185162 -0.009422110877 -802.960485559984 -0.008539374822 -802.960720068828 -0.000234508844 -802.960838351519 -0.000118282691 -802.960853111983 -0.000014760464 -802.960884615295 -0.000031503311 -802.960884606244 0.000000009050 -802.960884893875 -0.000000287630 -802.960884948211 -0.000000054336 -802.960884961556 -0.000000013345 -802.960884962120 -0.000000000563 -802.960884962223 -0.000000000104 -802.960884962241 -0.000000000017 -802.960884962 18 7.989263210632e+02 -4.413889812064e+03 1.538982480224e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082057. IVT= 169504 IEndB= 169504 NGot= 939524096 MDV= 632986712 LenX= 632986712 LenY= 632936987 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= 24753 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311922988. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.04D-14 1.00D-09 XBig12= 8.86D+02 2.38D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.04D-14 1.00D-09 XBig12= 1.48D+02 2.16D+00. 105 vectors produced by pass 2 Test12= 1.04D-14 1.00D-09 XBig12= 8.06D-01 7.52D-02. 105 vectors produced by pass 3 Test12= 1.04D-14 1.00D-09 XBig12= 3.82D-04 1.86D-03. 72 vectors produced by pass 4 Test12= 1.04D-14 1.00D-09 XBig12= 6.54D-08 2.74D-05. 10 vectors produced by pass 5 Test12= 1.04D-14 1.00D-09 XBig12= 5.96D-12 1.88D-07. 2 vectors produced by pass 6 Test12= 1.04D-14 1.00D-09 XBig12= 1.43D-15 2.75D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 504 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 359.062 -17.982 183.688 -6.063 -5.257 95.407 600.861 -52.653 412.617 -14.077 -18.426 143.321 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2331.400S 2017-05-11T15:58:11.000+02:00 -18.83103 -14.00784 -13.97375 -9.99660 -9.96702 -9.94032 -9.93245 -9.92205 -9.92027 -9.91574 -9.91529 -9.91518 -9.91418 -9.91392 -9.91372 -9.91330 -9.90864 -9.90655 -9.87387 -1.02675 -0.85536 -0.80181 -0.79237 -0.77947 -0.72342 -0.70148 -0.68458 -0.68066 -0.65225 -0.60007 -0.59325 -0.56859 -0.55431 -0.54396 -0.52972 -0.50812 -0.47459 -0.46638 -0.45374 -0.44087 -0.42755 -0.41722 -0.40856 -0.40527 -0.40050 -0.39152 -0.38828 -0.38030 -0.37281 -0.36350 -0.34695 -0.33969 -0.33800 -0.32062 -0.31624 -0.31370 -0.30650 -0.30192 -0.29428 -0.29229 -0.28276 -0.24661 -0.23762 -0.23438 -0.22074 -0.20091 -0.17614 -0.08715 -0.04417 -0.03745 -0.02486 0.01403 0.06184 0.06770 0.08263 0.09781 0.10044 0.10249 0.10865 0.11088 0.11742 0.12659 0.13182 0.13599 0.13910 0.14405 0.14846 0.15733 0.16020 0.16524 0.16989 0.18048 0.18957 0.18973 0.20430 0.20720 0.21159 0.21556 0.22358 0.23352 0.23855 0.24790 0.25587 0.25870 0.26935 0.27580 0.28156 0.28391 0.29048 0.30152 0.30799 0.31317 0.32490 0.32622 0.32804 0.33253 0.34160 0.34792 0.35776 0.35967 0.36118 0.36864 0.37520 0.38253 0.38480 0.38712 0.39349 0.39649 0.40616 0.41050 0.41484 0.41756 0.42511 0.42812 0.43159 0.44294 0.45745 0.46446 0.47283 0.47966 0.48536 0.49543 0.51123 0.51905 0.52280 0.53409 0.55372 0.56478 0.56923 0.58993 0.61174 0.61952 0.62022 0.64168 0.64656 0.65650 0.65734 0.66956 0.68149 0.69410 0.71033 0.75194 0.77443 0.78031 0.78849 0.79077 0.86598 0.88759 0.89852 0.91032 0.92252 0.93318 0.94331 0.95522 0.96166 0.96995 0.98707 0.99746 1.00559 1.02965 1.04657 1.05129 1.05857 1.08602 1.11280 1.12061 1.13875 1.14217 1.16405 1.18047 1.19365 1.19754 1.20564 1.23826 1.26615 1.34248 1.34896 1.37077 1.43166 1.47841 1.47896 1.50739 1.79322 22.28821 22.38837 22.48500 22.52623 22.54862 22.55928 22.59201 22.59748 22.62304 22.64408 22.67557 22.67939 22.69660 22.71576 22.76897 22.78281 31.46906 31.55562 41.53587 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 O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.275900 -0.048985 -0.583066 -0.212807 0.596118 -0.423722 -0.544037 -0.716404 0.234151 -0.471751 -0.010569 -0.328320 0.075975 0.306607 -0.355427 -0.367426 -0.228301 -0.227558 -0.235266 0.201436 0.213369 0.208164 0.257822 0.256214 0.219393 0.203021 0.235469 0.252828 0.263140 0.280138 0.262271 0.270781 0.229628 0.231253 0.231762 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 O N N C C C C C C C C C C C C C C C C -0.275900 -0.048985 -0.039788 -0.011372 0.596118 -0.002189 -0.286215 -0.037776 0.234151 -0.236282 -0.010569 -0.075492 0.075975 0.306607 -0.093157 -0.096645 0.001327 0.003695 -0.003504 0.00000 -4.23136837e-01 -3.74183708e-01 -4.87403617e-01 3.59062059e+02 -1.79823726e+01 1.83687529e+02 -6.06285921e+00 -5.25657441e+00 9.54066535e+01 -2.5789 -0.0008 -0.0003 0.0005 6.6282 12.3021 31.6868 44.4460 57.7473 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.9402 43.6260 57.7347 74.0592 90.1104 108.6811 165.5345 169.8668 190.1753 224.5423 233.9171 259.3972 270.2876 303.5595 326.6677 361.2467 391.4424 403.5365 445.5505 468.4810 492.5915 527.9849 559.3897 578.7102 612.6677 620.0565 650.4241 678.7354 681.8977 698.4834 750.5319 761.0908 782.6819 811.7711 833.8161 845.4944 859.9321 868.5525 880.4798 885.7292 922.4598 942.9281 960.6192 974.2044 988.4230 990.5931 1000.9903 1004.5205 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