Gaussian 09 GINC-KIMIK2063 CBGUSER 000039496 EM64L-G09RevD.01 8-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 218.1439999999999 0 1 AuxInfo=1/0/N:17,16,8,9,6,13,7,11,5,10,15,12,14,4,1,3,2/CRV:6.3,8.3,10.3,11.3,12.3,13.3/rA:36OOONCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s8;s7;s9s10;s1s10;s11;s2s12;s3s13s14;s2;s3;s5;s6;s6;s7;s7;s8;s8;s9;s9;s13;s4;s4;s1;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2884.inp" -scrdir="/scratch/" chk=000039496.chk nprocshared=4 mem=3GB #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 000039496 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 16 14 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 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 13 13 14 16 16 16 17 17 17 12 30 14 16 15 17 5 28 29 6 7 18 8 19 20 10 21 22 9 23 24 11 25 26 11 12 13 14 15 27 15 31 32 33 34 35 36 1.3671 0.9717 1.3635 1.4258 1.3622 1.4262 1.4692 1.0195 1.0192 1.5367 1.5365 1.0969 1.5294 1.0984 1.0985 1.511 1.0939 1.0987 1.5275 1.0976 1.0971 1.5078 1.0968 1.0976 1.4065 1.4059 1.4056 1.3943 1.3942 1.0882 1.3896 1.0946 1.0935 1.0945 1.0946 1.0934 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 12 14 15 5 5 28 4 4 4 6 6 7 5 5 5 8 8 19 5 5 5 10 10 21 6 6 6 9 9 23 8 8 8 11 11 25 7 7 11 9 9 10 1 1 10 11 11 15 2 2 12 3 3 13 2 2 2 31 31 32 3 3 3 34 34 35 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 30 16 17 28 29 29 6 7 18 7 18 18 8 19 20 19 20 20 10 21 22 21 22 22 9 23 24 23 24 24 11 25 26 25 26 26 11 12 12 10 13 13 10 14 14 15 27 27 12 15 15 13 14 14 31 32 33 32 33 33 34 35 36 35 36 36 108.2725 116.9753 117.0376 109.7861 109.8213 106.2018 108.3956 108.0259 107.51 113.3137 109.1924 110.2193 114.9095 110.0968 108.7735 109.0681 107.4929 106.1052 113.1056 108.6086 110.7301 111.0611 108.6434 104.3435 114.0122 107.1993 110.0085 107.8924 110.8417 106.5237 112.8203 111.2759 107.9046 109.7044 109.2021 105.647 121.7825 119.0569 119.1593 121.6702 119.0943 119.2354 120.953 118.0938 120.9523 120.9296 119.9721 119.0982 120.2073 119.9287 119.864 119.4397 120.7012 119.8591 110.597 108.2371 110.6692 108.6074 110.0393 108.6238 110.627 108.2536 110.5016 108.6462 110.0921 108.6567 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 30 30 16 16 14 14 14 17 17 15 15 15 28 28 28 29 29 29 4 4 4 7 7 7 18 18 18 4 4 4 6 6 6 18 18 18 5 5 5 19 19 19 20 20 20 5 5 21 21 22 22 6 6 6 23 23 23 24 24 24 8 8 25 25 26 26 7 7 12 12 7 7 11 11 9 9 10 10 1 1 10 10 11 11 27 27 2 2 12 12 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 12 12 14 14 16 16 16 15 15 17 17 17 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 10 14 12 15 31 32 33 13 14 34 35 36 6 7 18 6 7 18 8 19 20 8 19 20 8 19 20 10 21 22 10 21 22 10 21 22 9 23 24 9 23 24 9 23 24 11 12 11 12 11 12 11 25 26 11 25 26 11 25 26 10 13 10 13 10 13 9 13 9 13 1 14 1 14 15 27 15 27 2 15 2 15 3 14 3 14 3 13 3 13 -49.6789 130.6697 -89.9997 90.011 -61.4812 179.6549 60.729 -89.9645 90.0028 -60.6496 -179.5883 61.5336 -64.87 58.2799 177.2124 178.7151 -58.1351 60.7975 -175.0875 61.3075 -54.5639 65.0166 -58.5884 -174.4599 -58.2476 178.1475 62.276 160.0237 36.2501 -77.7618 -79.8696 156.3568 42.3449 42.8277 -80.9459 165.0422 -65.8872 174.7738 59.3338 58.2628 -61.0762 -176.5161 172.8877 53.5487 -61.8913 64.6993 -115.7181 -172.8845 6.698 -58.674 120.9086 80.7039 -43.1037 -158.5697 -160.35 75.8423 -39.6236 -44.0739 -167.8816 76.6525 -64.0364 116.0911 60.6341 -119.2384 175.9808 -3.8917 -0.4105 179.4619 -179.9926 -0.1203 0.7481 -179.6105 -179.6582 -0.0168 -179.9524 -0.0479 0.172 -179.9235 -0.2318 179.7575 -179.8832 0.1061 179.8837 -0.0838 -0.0216 -179.9892 -0.0335 179.9337 179.9772 -0.0557 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 203 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 49869 LenC2= 9046 LenP2D= 29720. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.84D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00463 0.00543 0.00611 0.00722 0.00780 0.00945 0.01119 0.01312 0.01367 0.01374 0.01589 0.02071 0.02090 0.02164 0.02189 0.02277 0.02419 0.02653 0.02698 0.02950 0.03198 0.03847 0.04203 0.04676 0.04837 0.04883 0.05386 0.05782 0.05984 0.06399 0.07806 0.08681 0.08771 0.08965 0.09467 0.09602 0.10210 0.10227 0.10356 0.10711 0.10816 0.12656 0.14013 0.14294 0.15551 0.15889 0.15981 0.15988 0.16005 0.16010 0.16017 0.16056 0.16087 0.16341 0.17770 0.20313 0.21586 0.23221 0.23613 0.23850 0.24803 0.24988 0.25133 0.25696 0.27587 0.28336 0.28971 0.29207 0.30741 0.31594 0.32156 0.33776 0.33838 0.33885 0.33947 0.33961 0.34016 0.34040 0.34056 0.34166 0.34275 0.34293 0.34406 0.34416 0.34606 0.34758 0.35108 0.35821 0.39585 0.41386 0.41911 0.42676 0.44407 0.44561 0.45182 0.45996 0.47164 0.49044 0.49401 0.51692 0.52989 0.53658 RFO step: Lambda=-2.89781546D-07. 1 2 3 0.00204412 0.00000222 0.00000000 0.00000240 0.00000167 0.00000167 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 A63 A64 A65 A66 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 2.67122 1.86990 2.66601 2.79584 2.65959 2.79573 2.79446 1.93929 1.93752 2.92398 2.97660 2.09366 2.92037 2.10394 2.09023 2.87700 2.10070 2.09817 2.94052 2.09427 2.09320 2.87769 2.09940 2.08882 2.69362 2.68865 2.66561 2.68957 2.67058 2.06827 2.68334 2.09145 2.08061 2.08419 2.08267 2.08047 2.09322 1.91726 2.01912 2.04184 1.98786 2.00638 1.95590 1.87515 1.97546 1.87402 1.95358 1.90160 1.88151 2.03797 1.88249 1.86972 1.89667 1.90959 1.85948 2.01308 1.86340 1.88242 1.95034 1.91849 1.82534 2.01208 1.87518 1.91885 1.89193 1.90076 1.85873 1.98664 1.89274 1.89945 1.93082 1.89364 1.85588 2.10192 2.11749 2.06364 2.10641 2.08413 2.09204 2.14298 2.00926 2.13087 2.12047 2.10882 2.05388 2.13296 2.07986 2.06936 2.04308 2.14886 2.08928 1.92488 1.83512 1.92824 1.91980 1.92769 1.92621 1.93486 1.83304 1.92057 1.93550 1.92195 1.91621 0.02870 -3.12511 -1.10829 2.08225 -1.02405 -3.09293 1.11205 -2.22850 0.98086 -1.01568 -3.10717 1.11470 -0.97128 1.19442 -3.01446 3.02109 -1.09640 0.97791 -3.05789 1.08497 -0.91077 1.04635 -1.09397 -3.08971 -1.03283 3.11004 1.11429 2.76944 0.59116 -1.36223 -1.39153 2.71338 0.75999 0.69947 -1.47881 2.85099 -1.08651 3.08570 1.06973 1.04644 -1.06454 -3.08051 3.07027 0.95929 -1.05667 1.18267 -1.94063 -2.96816 0.19173 -0.94963 2.21025 1.39194 -0.76514 -2.77708 -2.78940 1.33671 -0.67523 -0.77383 -2.93090 1.34034 -1.11584 1.98832 1.02042 -2.15860 3.04994 -0.12909 -0.02051 -3.12449 3.10335 -0.00064 -0.00124 -3.12978 -3.12493 0.02972 -3.11887 0.02929 -0.01440 3.13376 0.01772 3.11066 -3.13600 -0.04306 -3.07540 0.00085 0.05982 3.13607 -0.08948 3.12160 3.09926 0.02716 -0.00017 -0.00001 -0.00009 0.00005 -0.00007 0.00007 -0.00011 -0.00007 -0.00007 -0.00001 0.00004 0.00000 0.00002 -0.00001 0.00000 0.00005 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00006 0.00001 0.00007 0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00004 0.00011 0.00002 0.00003 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 0.00002 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00003 -0.00002 -0.00001 -0.00002 0.00004 -0.00002 0.00001 -0.00001 0.00000 0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 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-0.00029 -0.00138 -0.00123 -0.00056 -0.00041 -0.00054 -0.00055 -0.00037 -0.00038 0.00096 0.00096 0.00079 0.00080 2.67088 1.86987 2.66555 2.79616 2.65953 2.79618 2.79407 1.93908 1.93730 2.92395 2.97679 2.09360 2.92045 2.10384 2.09027 2.87709 2.10071 2.09816 2.94052 2.09428 2.09312 2.87764 2.09929 2.08881 2.69363 2.68876 2.66566 2.68971 2.67062 2.06825 2.68327 2.09137 2.08059 2.08406 2.08263 2.08046 2.09311 1.91742 2.01981 2.04146 1.98852 2.00704 1.95640 1.87518 1.97553 1.87422 1.95348 1.90165 1.88128 2.03804 1.88266 1.86966 1.89671 1.90943 1.85943 2.01274 1.86310 1.88279 1.95087 1.91851 1.82506 2.01200 1.87505 1.91887 1.89209 1.90078 1.85875 1.98638 1.89289 1.89953 1.93086 1.89367 1.85583 2.10159 2.11766 2.06379 2.10656 2.08412 2.09189 2.14268 2.00962 2.13083 2.12049 2.10875 2.05393 2.13335 2.07961 2.06923 2.04307 2.14871 2.08943 1.92466 1.83502 1.92816 1.91967 1.92796 1.92646 1.93464 1.83297 1.92048 1.93552 1.92222 1.91629 0.02411 -3.12887 -1.10754 2.08284 -1.02284 -3.09141 1.11339 -2.22733 0.98203 -1.01837 -3.10973 1.11213 -0.97034 1.19530 -3.01368 3.01998 -1.09757 0.97663 -3.05762 1.08502 -0.91071 1.04657 -1.09397 -3.08970 -1.03229 3.11035 1.11462 2.76875 0.59025 -1.36284 -1.39220 2.71248 0.75939 0.69864 -1.47987 2.85023 -1.08609 3.08607 1.07014 1.04716 -1.06387 -3.07980 3.07085 0.95983 -1.05611 1.18251 -1.93995 -2.96855 0.19218 -0.95005 2.21067 1.39178 -0.76529 -2.77731 -2.78967 1.33645 -0.67557 -0.77397 -2.93105 1.34012 -1.11694 1.98695 1.01938 -2.15992 3.04889 -0.13041 -0.01946 -3.12318 3.10358 -0.00014 -0.00142 -3.13084 -3.12428 0.02948 -3.11873 0.02927 -0.01452 3.13347 0.01634 3.10943 -3.13656 -0.04347 -3.07594 0.00030 0.05945 3.13568 -0.08852 3.12256 3.10005 0.02795 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000172 0.000025 0.009727 0.002044 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.206437e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 13 13 14 16 16 16 17 17 17 12 30 14 16 15 17 5 28 29 6 7 18 8 19 20 10 21 22 9 23 24 11 25 26 11 12 13 14 15 27 15 31 32 33 34 35 36 1.4135 0.9895 1.4108 1.4795 1.4074 1.4794 1.4788 1.0262 1.0253 1.5473 1.5751 1.1079 1.5454 1.1134 1.1061 1.5224 1.1116 1.1103 1.5561 1.1082 1.1077 1.5228 1.111 1.1054 1.4254 1.4228 1.4106 1.4233 1.4132 1.0945 1.42 1.1067 1.101 1.1029 1.1021 1.1009 1.1077 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 12 14 15 5 5 28 4 4 4 6 6 7 5 5 5 8 8 19 5 5 5 10 10 21 6 6 6 9 9 23 8 8 8 11 11 25 7 7 11 9 9 10 1 1 10 11 11 15 2 2 12 3 3 13 2 2 2 31 31 32 3 3 3 34 34 35 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 30 16 17 28 29 29 6 7 18 7 18 18 8 19 20 19 20 20 10 21 22 21 22 22 9 23 24 23 24 24 11 25 26 25 26 26 11 12 12 10 13 13 10 14 14 15 27 27 12 15 15 13 14 14 31 32 33 32 33 33 34 35 36 35 36 36 109.851 115.6869 116.9891 113.8963 114.9573 112.065 107.4384 113.1855 107.3733 111.9318 108.9539 107.8027 116.7668 107.8589 107.1271 108.6711 109.4117 106.5404 115.3408 106.7648 107.8545 111.7464 109.9213 104.5844 115.2839 107.4397 109.9418 108.3997 108.9052 106.4972 113.8262 108.4459 108.8303 110.6276 108.4974 106.334 120.4309 121.3234 118.2377 120.6883 119.4117 119.8653 122.7838 115.1223 122.0901 121.4942 120.8264 117.6784 122.2096 119.1673 118.5654 117.0596 123.1204 119.7069 110.2874 105.1449 110.4802 109.9963 110.4485 110.3639 110.8595 105.0252 110.0408 110.8961 110.1196 109.7906 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 30 30 16 16 14 14 14 17 17 15 15 15 28 28 28 29 29 29 4 4 4 7 7 7 18 18 18 4 4 4 6 6 6 18 18 18 5 5 5 19 19 19 20 20 20 5 5 21 21 22 22 6 6 6 23 23 23 24 24 24 8 8 25 25 26 26 7 7 12 12 7 7 11 11 9 9 10 10 1 1 10 10 11 11 27 27 2 2 12 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 12 12 14 14 16 16 16 15 15 17 17 17 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 10 14 12 15 31 32 33 13 14 34 35 36 6 7 18 6 7 18 8 19 20 8 19 20 8 19 20 10 21 22 10 21 22 10 21 22 9 23 24 9 23 24 9 23 24 11 12 11 12 11 12 11 25 26 11 25 26 11 25 26 10 13 10 13 10 13 9 13 9 13 1 14 1 14 15 27 15 27 2 15 2 15 3 14 3 14 3 13 3 1.6445 -179.0555 -63.5001 119.304 -58.6735 -177.2118 63.7158 -127.6839 56.1993 -58.1942 -178.028 63.8676 -55.6505 68.4351 -172.7159 173.0955 -62.819 56.0301 -175.2044 62.1645 -52.1831 59.9512 -62.6799 -177.0275 -59.177 178.1919 63.8443 158.6773 33.871 -78.0498 -79.7286 155.4651 43.5442 40.0766 -84.7297 163.3494 -62.2523 176.7976 61.291 59.9567 -60.9935 -176.5 175.9137 54.9635 -60.543 67.7621 -111.1896 -170.0628 10.9854 -54.4101 126.6382 79.752 -43.8392 -159.1151 -159.821 76.5878 -38.6881 -44.337 -167.9282 76.7959 -63.9328 113.9223 58.466 -123.6789 174.7488 -7.3961 -1.1749 -179.0203 177.8087 -0.0367 -0.0712 -179.323 -179.0452 1.7029 -178.6983 1.6783 -0.8253 179.5513 1.0154 178.2275 -179.6793 -2.4672 -176.2073 0.0485 3.4275 179.6833 -5.127 178.8545 177.5743 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.1439999999999 AuxInfo=1/0/N:17,16,8,9,6,13,7,11,5,10,15,12,14,4,1,3,2/CRV:6.3,8.3,10.3,11.3,12.3,13.3/rA:36OOONCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s8;s7;s9s10;s1s10;s11;s2s12;s3s13s14;s2;s3;s5;s6;s6;s7;s7;s8;s8;s9;s9;s13;s4;s4;s1;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.724222 0.000000 4.759652 2.765377 0.000000 4.546193 6.894071 7.804323 0.000000 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1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 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AuxInfo=1/0/N:17,16,8,9,6,13,7,11,5,10,15,12,14,4,1,3,2/CRV:6.3,8.3,10.3,11.3,12.3,13.3/rA:36OOONCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s8;s7;s9s10;s1s10;s11;s2s12;s3s13s14;s2;s3;s5;s6;s6;s7;s7;s8;s8;s9;s9;s13;s4;s4;s1;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.776786 0.000000 4.880185 2.879041 0.000000 4.736899 7.108702 7.999008 0.000000 4.019092 6.038416 6.613535 1.478764 0.000000 5.301598 6.953773 6.916827 2.439730 1.547302 0.000000 2.981751 5.048852 5.785043 2.549893 1.575149 2.587637 0.000000 5.521299 6.561311 5.931681 3.871795 2.633663 1.545394 3.168241 0.000000 5.050821 5.786276 4.935229 4.595767 3.244674 2.619862 2.973833 1.556056 0.000000 2.490056 3.787714 4.262931 3.887927 2.617575 3.333964 1.522445 3.206746 2.562488 0.000000 3.764022 4.264422 3.716457 4.706037 3.275807 3.349107 2.558890 2.579670 1.522808 1.425404 0.000000 1.413549 2.481234 3.759021 4.750579 3.657356 4.628145 2.567936 4.504711 3.851822 1.422774 2.444403 0.000000 4.212389 3.732564 2.405730 6.017119 4.569341 4.631459 3.851555 3.611581 2.533456 2.454375 1.410578 2.801140 0.000000 2.394172 1.410792 2.486155 6.083403 4.884953 5.658014 3.886460 5.197173 4.376240 2.490282 2.853957 1.423260 2.449971 0.000000 3.699550 2.441161 1.407396 6.613786 5.245527 5.644385 4.381283 4.815315 3.846918 2.858876 2.463673 2.444315 1.413209 1.419963 0.000000 2.966632 1.479497 3.916268 7.628531 6.713045 7.735006 5.505486 7.496655 6.595243 4.441820 5.101984 3.113693 4.724728 2.447183 3.530367 0.000000 5.331511 2.953017 1.479439 8.662736 7.327359 7.744045 6.657294 6.807334 6.047668 5.166011 4.797021 4.437449 3.571814 3.091444 2.461576 4.142176 0.000000 3.814343 5.626929 6.277657 2.095860 1.107916 2.176061 2.185334 2.880375 3.601354 2.714128 3.367600 3.472703 4.448976 4.570742 4.964679 6.465552 6.791778 0.000000 5.770448 7.545373 7.492682 2.674865 2.165713 1.113355 2.823557 2.174726 2.862280 3.778227 3.791703 5.139481 5.138191 6.225608 6.212465 8.175737 8.456172 3.081698 0.000000 6.076861 7.754374 7.729167 2.577547 2.150730 1.106103 3.520726 2.178975 3.555300 4.294567 4.313131 5.495751 5.505892 6.508120 6.495936 8.606887 8.438239 2.494928 1.778823 0.000000 2.537538 5.042124 6.296942 2.592016 2.174161 3.477351 1.111643 4.242094 4.067440 2.192639 3.483161 2.688775 4.643278 4.107031 4.904617 5.278133 7.072574 2.651891 3.646084 4.274432 0.000000 3.803183 5.752707 6.236630 2.934046 2.187761 2.682447 1.110304 3.260778 2.854935 2.168533 2.825874 3.324585 4.170318 4.543104 4.876653 6.072881 7.278011 3.073702 2.473311 3.702163 1.757871 0.000000 6.620406 7.571630 6.668996 4.590896 3.545508 2.154767 4.167538 1.108241 2.176731 4.264195 3.485953 5.577416 4.369671 6.197018 5.669667 8.520093 7.569051 3.847439 2.477789 2.445496 5.236476 4.083612 0.000000 5.442065 6.231913 5.563439 4.201342 2.911239 2.186972 3.569106 1.107673 2.182924 3.335679 2.711439 4.412324 3.460542 4.946064 4.527894 7.329185 6.239106 2.718284 3.096095 2.520300 4.571943 3.955186 1.775477 0.000000 5.278299 6.292027 5.633800 4.526055 3.377199 2.744357 2.904038 2.179329 1.110952 2.868600 2.178337 4.214464 3.286911 4.898296 4.516213 6.890423 6.851099 4.026640 2.542831 3.760535 3.929792 2.373631 2.607322 3.083106 0.000000 5.893778 6.204909 4.818551 5.656179 4.305911 3.521145 4.057698 2.180235 1.105353 3.453333 2.146813 4.590784 2.576708 4.827470 3.988790 7.071635 5.973973 4.572525 3.726289 4.322484 5.137469 3.895662 2.366938 2.617729 1.773904 0.000000 5.305699 4.591520 2.578400 6.784894 5.315619 5.094627 4.740234 3.828275 2.746806 3.453077 2.184003 3.895301 1.094479 3.426869 2.152203 5.600924 3.753704 5.215804 5.562884 5.905307 5.618549 4.933153 4.345781 3.665658 3.543033 2.324394 0.000000 5.331928 7.754072 8.559139 1.026230 2.114085 2.656581 2.881231 4.155950 4.786533 4.349311 5.091422 5.322935 6.471062 6.681330 7.164594 8.164716 9.344125 2.986379 2.449266 2.841651 2.922259 2.876234 4.731909 4.707795 4.485445 5.829062 7.191883 0.000000 4.402353 6.941580 8.191116 1.025290 2.125425 3.377670 2.852993 4.711882 5.318405 4.133698 5.174097 4.714960 6.411507 6.078331 6.807492 7.363209 8.754603 2.431289 3.657276 3.520652 2.497125 3.399874 5.516686 4.921571 5.277193 6.402160 7.277119 1.701438 0.000000 0.989509 3.760579 5.692380 3.938178 3.446355 4.845027 2.473207 5.329396 5.016911 2.534075 3.943696 1.981714 4.680353 3.235050 4.419313 3.887184 6.214948 3.385592 5.235790 5.580218 1.753740 3.295361 6.414631 5.362322 5.118864 5.974276 5.765226 4.489694 3.527521 0.000000 3.575000 2.132907 3.760101 8.016685 7.039118 7.924391 5.702771 7.587266 6.498188 4.592198 5.069084 3.457618 4.609995 2.728745 3.501991 1.106747 4.268793 6.925809 8.257353 8.874905 5.570850 6.089414 8.550794 7.529221 6.698066 6.876152 5.386530 8.450779 7.848201 4.424463 0.000000 3.816280 2.062109 4.456552 8.535228 7.659376 8.720907 6.522426 8.472107 7.615840 5.466802 6.106012 4.096014 5.623409 3.332123 4.326522 1.101011 4.363181 7.325237 9.209933 9.549826 6.244364 7.138181 9.498892 8.224930 7.960340 8.056660 6.439908 9.117223 8.201815 4.731046 1.808451 0.000000 2.308718 2.132406 4.724291 6.995457 6.246911 7.406151 5.015380 7.387757 6.580258 4.213235 5.140529 2.899411 5.065008 2.766864 4.056749 1.102906 5.033878 6.066826 7.793331 8.263636 4.594185 5.591960 8.447383 7.297502 6.769619 7.205753 6.045718 7.499205 6.635136 3.108424 1.814990 1.809348 0.000000 4.826346 2.236207 2.136478 8.587567 7.351147 7.977679 6.615539 7.224203 6.499845 5.181706 5.114646 4.193613 4.067075 2.842536 2.752275 3.372657 1.102103 6.780105 8.696606 8.677148 6.861155 7.314770 8.086885 6.667836 7.241723 6.592100 4.489280 9.302039 8.550688 5.766893 3.695575 3.429387 4.278401 0.000000 6.339105 3.819613 2.060413 9.719933 8.362274 8.701816 7.658773 7.675886 6.843316 6.148690 5.671895 5.448469 4.353242 4.067342 3.338553 4.810919 1.100938 7.854857 9.381247 9.404761 8.093085 8.213636 8.362654 7.124840 7.626345 6.636055 4.330417 10.375569 9.834394 7.241519 4.791851 4.895992 5.799189 1.814452 0.000000 5.562249 3.526206 2.130461 8.419098 7.078376 7.415251 6.642366 6.438796 5.903578 5.211709 4.772824 4.632580 3.622038 3.464060 2.782941 4.885631 1.107683 6.433839 8.225183 7.993112 7.130635 7.334750 7.156281 5.727970 6.825752 5.815413 3.729480 9.159479 8.549091 6.369431 5.147047 5.138579 5.656229 1.811476 1.806883 0.000000 0.7851220 0.2962788 0.2310216 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= 203 203 203 203 203 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 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= 9870 NPrTT= 49869 LenC2= 8998 LenP2D= 29440. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 2.24D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 202 202 202 202 202 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -785.797002009313 -785.880073098758 -0.083071089445 -786.100311962602 -0.220238863845 -786.112185956271 -0.011873993668 -786.121489724266 -0.009303767996 -786.122638146050 -0.001148421783 -786.122679243537 -0.000041097487 -786.122684510852 -0.000005267315 -786.122685018814 -0.000000507962 -786.122685273389 -0.000000254575 -786.122685607257 -0.000000333868 -786.122685877408 -0.000000270151 -786.122685892496 -0.000000015088 -786.122685893020 -0.000000000523 -786.122685893093 -0.000000000073 -786.122685893108 -0.000000000016 -786.122685893088 0.000000000021 -786.122685893 17 7.835669835306e+02 -4.398660501324e+03 1.547441034142e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953186. IVT= 150910 IEndB= 150910 NGot= 402653184 MDV= 166264559 LenX= 166264559 LenY= 166220854 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.49501626e-01 -3.53971941e-02 9.43786210e-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 36 8 8 8 7 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 1 1 1 -0.010757033 0.030472782 -0.009811924 -0.017340833 0.009910672 -0.033187824 -0.031759369 -0.007211313 0.024608339 0.011311070 0.003752436 -0.007636181 0.011128355 0.000967269 0.005278122 -0.001232494 -0.001771678 -0.009085424 -0.015634308 -0.012083629 0.005103492 0.009810617 -0.001326038 0.004268397 -0.009517248 -0.003929158 -0.001196799 0.004929577 0.005304535 0.003405815 -0.004470277 -0.007494734 0.004795198 0.007199899 -0.025416194 0.005212318 0.009386947 -0.005516965 0.000623597 0.001823375 0.004325138 0.002328729 0.019635493 -0.009073475 -0.002264434 -0.008488739 0.005189828 0.011642585 -0.005682417 -0.002946255 -0.014278088 -0.004361883 -0.000599086 -0.004151741 0.002629558 0.002678162 0.007651537 0.004264399 0.003905100 -0.004283834 -0.001025771 0.007133209 -0.004630187 0.008013893 -0.003993015 0.005246399 0.004085714 -0.006153065 -0.000507110 -0.004567313 -0.000647729 -0.004513025 0.007643749 0.002682918 0.005358458 -0.004154534 -0.004267315 0.001758349 -0.001479044 -0.004627677 0.000736808 0.009939188 -0.002086005 0.008685134 -0.001753354 0.009816844 -0.008209571 0.009988998 0.013001888 0.007642265 -0.003112727 -0.005894641 0.006660289 -0.002858902 0.002446012 -0.004464465 0.004444495 0.005704368 0.006648389 0.000576922 0.005569326 -0.007120212 -0.004821684 -0.001686352 0.002987534 0.006205680 -0.006136164 -0.005300934 0.033187824 0.009170918 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -786.148828413778 -786.148862206534 -0.000033792757 -786.148861602042 0.000000604492 -786.148862516096 -0.000000914054 -786.148862539392 -0.000000023296 -786.148862549530 -0.000000010138 -786.148862549812 -0.000000000282 -786.148862549801 0.000000000011 -786.148862549772 0.000000000030 -786.148862550 9 7.822998021570e+02 -4.354772302012e+03 1.526388442060e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953186. IVT= 150910 IEndB= 150910 NGot= 402653184 MDV= 166264559 LenX= 166264559 LenY= 166220854 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.792142 -18.771996 -18.768022 -13.976615 -9.963163 -9.951093 -9.949600 -9.934075 -9.929746 -9.924747 -9.910063 -9.909200 -9.907566 -9.896765 -9.894575 -9.892908 -9.889152 -0.972589 -0.949409 -0.932147 -0.811098 -0.775393 -0.723101 -0.696335 -0.679280 -0.657122 -0.628283 -0.616413 -0.584126 -0.571115 -0.548697 -0.516861 -0.502392 -0.482587 -0.458182 -0.443809 -0.439877 -0.423173 -0.415622 -0.405690 -0.398727 -0.384739 -0.383081 -0.379125 -0.373670 -0.369077 -0.365719 -0.360272 -0.338669 -0.332739 -0.325948 -0.314316 -0.306362 -0.296475 -0.290664 -0.288059 -0.285547 -0.278130 -0.256445 -0.228609 -0.221990 -0.191333 -0.182022 -0.174365 -0.026707 -0.019108 0.015475 0.044273 0.061877 0.071044 0.089288 0.093201 0.099055 0.111810 0.112476 0.125385 0.126472 0.134432 0.140846 0.142150 0.144998 0.152614 0.159670 0.162241 0.172078 0.173332 0.181449 0.183927 0.189011 0.193441 0.199571 0.200767 0.209474 0.215206 0.223024 0.229330 0.234148 0.235211 0.248737 0.257083 0.268342 0.273151 0.275185 0.291177 0.297062 0.310168 0.316894 0.320962 0.325330 0.328559 0.337221 0.344728 0.348657 0.362831 0.380020 0.381642 0.388301 0.400746 0.403028 0.409624 0.417389 0.424184 0.432070 0.435098 0.443236 0.459295 0.472955 0.484313 0.486938 0.498881 0.504308 0.518917 0.541333 0.552113 0.569535 0.581887 0.590008 0.603952 0.616006 0.631111 0.642718 0.658912 0.703818 0.710179 0.735792 0.759541 0.773929 0.789794 0.795399 0.828974 0.846974 0.861076 0.875886 0.887537 0.913761 0.925501 0.929412 0.946139 0.952112 0.964158 0.985385 0.991433 1.010037 1.014326 1.037011 1.041961 1.056229 1.070163 1.091740 1.105372 1.111731 1.128296 1.130448 1.140335 1.153464 1.155947 1.165203 1.183259 1.194210 1.200051 1.224793 1.246881 1.293594 1.321561 1.363312 1.414053 1.459383 1.536348 1.713916 1.756292 1.782831 22.304010 22.511161 22.534726 22.538512 22.578085 22.603606 22.612852 22.652456 22.676967 22.696404 22.700587 22.727558 22.827229 31.486039 41.521588 41.569036 41.574222 29.116732 29.117506 29.117429 22.049192 15.955171 15.955749 15.955040 15.960793 15.958613 15.958492 15.956074 15.953962 15.954486 15.956765 15.958278 15.957476 15.953095 2.512826 2.502923 2.631904 1.690600 1.579256 1.503650 1.566805 1.635733 1.670093 1.565089 1.628166 1.652787 1.560940 1.608373 1.289161 1.535042 1.596649 1.421653 1.292464 1.576699 1.627594 1.282881 1.197585 1.235988 1.206109 1.242222 1.315375 1.171264 1.173919 1.250386 1.179087 1.334976 1.474665 1.822552 1.550463 1.604595 1.542007 1.284872 1.333180 1.685344 1.560905 1.728070 2.210812 1.967252 1.720501 1.849664 1.741967 1.664345 1.686797 1.632506 1.887425 1.282326 1.956023 1.746086 1.115770 1.178323 1.595610 1.294232 1.024744 1.306787 1.359525 1.348616 1.234923 1.244055 1.318910 1.390984 1.390777 1.603026 0.957127 1.314730 1.547747 1.275003 1.502751 1.493250 1.431713 1.694949 1.913707 2.089742 1.226643 1.277883 1.462642 1.273180 1.467908 1.493132 1.584793 1.462227 1.652579 1.654174 1.729998 1.811521 1.885369 1.726972 1.534515 1.548579 1.702058 1.916760 1.888156 2.087575 2.006934 2.256513 1.681151 2.209424 2.170970 1.735319 2.439378 1.605100 2.188678 2.243762 1.878323 2.247984 1.775143 2.216891 2.011644 2.029526 2.298638 1.723845 1.886358 1.966905 2.659667 2.601873 2.067943 2.328091 2.552546 2.460121 1.909437 2.250265 2.184774 2.480554 2.414001 2.420024 2.426790 2.461595 2.609221 2.481174 2.977026 2.824764 2.908909 2.849514 2.771959 2.902912 2.871242 2.933499 3.113410 2.889067 2.789217 2.773220 2.670291 2.883547 2.647891 2.869415 2.709325 2.618757 2.783657 2.772263 2.691985 2.740820 2.959622 2.699966 2.932484 2.813240 2.721069 2.772907 2.809650 2.901528 2.968698 2.785445 2.766914 3.074823 2.988432 3.046010 3.118757 5.178917 5.419013 5.283915 57.410280 57.419899 57.391767 57.391650 57.411785 57.411530 57.409614 57.380335 57.390547 57.396029 57.386667 57.396466 57.389444 80.072909 105.845636 105.841642 105.841633 7.822998021570D+02 PT3419.200S Mon May 8 01:23:24 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O N 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 H H H -0.392417 -0.253507 -0.272793 -0.509693 -0.137734 -0.418742 -0.622207 -0.410897 -0.609198 0.241822 0.550239 -0.095070 -0.702051 0.024141 0.266031 -0.530449 -0.530789 0.255995 0.181189 0.238078 0.180078 0.218420 0.208210 0.222172 0.207215 0.228430 0.260034 0.246416 0.252058 0.355747 0.230963 0.230402 0.209723 0.237280 0.229061 0.211843 0.00000 -9.95109 -9.94960 -9.93408 -9.92975 -9.92475 -9.91006 -9.90920 -9.90757 -9.89677 -9.89458 -9.89291 -9.88915 -0.97259 -0.94941 -0.93215 -0.81110 -0.77539 -0.72310 -0.69633 -0.67928 -0.65712 -0.62828 -0.61641 -0.58413 -0.57111 -0.54870 -0.51686 -0.50239 -0.48259 -0.45818 -0.44381 -0.43988 -0.42317 -0.41562 -0.40569 -0.39873 -0.38474 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5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13230 0.85944 0.94705 0.90128 1.12768 1.01832 1.30886 0.32476 0.27815 0.52474 1.13231 0.85944 0.93881 0.91474 1.11048 1.16691 1.15311 0.31373 0.31594 0.39460 1.13232 0.85942 0.94176 0.90650 1.06818 1.25648 1.10401 0.25808 0.42888 0.33433 1.15931 0.83115 0.83133 0.77704 1.02667 0.94518 1.10565 0.31585 0.19366 0.37542 1.17443 0.81414 0.73373 0.54578 0.83113 0.82866 0.90254 0.02461 0.03052 0.20471 1.17432 0.81419 0.72654 0.61959 0.88229 0.85355 0.91731 0.17341 0.06654 0.18592 1.17431 0.81404 0.72003 0.70185 0.87422 0.88792 0.89929 0.12953 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0.50394 0.23718 0.48390 0.17542 0.51262 0.27012 0.51467 0.26033 0.50926 0.23316 0.50730 0.22596 0.51459 0.26125 0.51308 0.27642 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O N 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 H H H -0.422582 -0.300067 -0.289985 -0.561274 -0.090259 -0.413651 -0.599512 -0.395871 -0.593149 0.268733 0.506160 -0.044009 -0.677762 0.037421 0.231806 -0.518316 -0.525587 0.235202 0.171059 0.236814 0.163250 0.219385 0.202639 0.216461 0.196521 0.225251 0.260731 0.259776 0.258888 0.340672 0.217265 0.225000 0.257581 0.266733 0.224169 0.210508 0.00000 7.74655351e-01 6.20960135e-01 4.46278720e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9690 1.5783 1.1343 2.7667 -98.7014 -94.0279 -103.2081 -0.1530 7.7614 6.2887 -0.0556 4.6179 -4.5623 -0.1530 7.7614 6.2887 -63.6827 47.9879 -7.8909 16.6435 19.7671 20.8261 -10.1502 3.7136 -0.3368 -11.0723 -4276.3738 -1470.7139 -351.6315 -89.6188 140.1128 0.3587 -6.3574 -48.5688 2.9166 -898.8536 -786.9150 -325.2770 102.2013 -6.6662 -10.2656 0 -786.1488625 6.257E-9 5.06E-5 -0.0413604,3.433309,-3.3919486,-0.1137374,5.7704254,4.6754815 C01 [X(C13H19N1O3)] 0.7746554 0.6209601 0.4462787 @ 0.000075404 -0.000189208 -0.000012187 0.000127333 -0.000060856 0.000074595 0.000081066 0.000063916 0.000054796 -0.000106494 -0.000000133 0.000111998 0.000129987 0.000088280 -0.000100701 0.000002815 0.000040708 0.000048906 -0.000006190 -0.000029494 0.000019225 -0.000049657 -0.000036435 -0.000025503 0.000016013 -0.000000470 0.000023440 -0.000028946 -0.000031451 0.000007497 0.000047656 -0.000006306 -0.000004557 -0.000038412 0.000244432 -0.000011450 0.000006442 -0.000007031 0.000013916 -0.000120819 -0.000007829 -0.000063483 -0.000074487 -0.000036087 -0.000026737 -0.000019201 0.000063888 0.000020078 -0.000029700 0.000000686 -0.000093231 -0.000018573 -0.000011872 0.000010824 -0.000000164 -0.000014689 -0.000014224 -0.000003225 -0.000010819 -0.000009072 0.000045107 0.000001622 0.000008726 -0.000009652 0.000011261 0.000011818 0.000011783 0.000002685 -0.000005428 0.000005203 -0.000000531 0.000006816 -0.000014709 -0.000009068 -0.000009627 -0.000006666 0.000000376 0.000005690 -0.000000537 -0.000000904 0.000001554 -0.000011210 -0.000012910 -0.000074378 0.000046950 -0.000070257 -0.000011640 -0.000021040 0.000017339 0.000011407 -0.000003553 0.000003879 -0.000009790 -0.000008000 -0.000000624 0.000014065 -0.000011359 -0.000010319 -0.000007870 -0.000009002 -0.000002604 0.000018081 -0.000000540 0.000001267 0.000000083 -0.000003620 0.000009561 0.000016362 218.1439999999999 AuxInfo=1/0/N:17,16,8,9,6,13,7,11,5,10,15,12,14,4,1,3,2/CRV:6.3,8.3,10.3,11.3,12.3,13.3/rA:36OOONCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s8;s7;s9s10;s1s10;s11;s2s12;s3s13s14;s2;s3;s5;s6;s6;s7;s7;s8;s8;s9;s9;s13;s4;s4;s1;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000039496 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C13H19NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 218.1439999999999 0 1 AuxInfo=1/0/N:17,16,8,9,6,13,7,11,5,10,15,12,14,4,1,3,2/CRV:6.3,8.3,10.3,11.3,12.3,13.3/rA:36OOONCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s8;s7;s9s10;s1s10;s11;s2s12;s3s13s14;s2;s3;s5;s6;s6;s7;s7;s8;s8;s9;s9;s13;s4;s4;s1;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20768.inp" -scrdir="/scratch/" chk=000039496-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000039496 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 16 14 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 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000197 0.000061 0.017459 0.004524 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.033680e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1259.9351980887 208 484 208 64 64 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.1439999999999 AuxInfo=1/0/N:17,16,8,9,6,13,7,11,5,10,15,12,14,4,1,3,2/CRV:6.3,8.3,10.3,11.3,12.3,13.3/rA:36OOONCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s8;s7;s9s10;s1s10;s11;s2s12;s3s13s14;s2;s3;s5;s6;s6;s7;s7;s8;s8;s9;s9;s13;s4;s4;s1;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.776785 0.000000 4.880184 2.879041 0.000000 4.736899 7.108701 7.999008 0.000000 4.019093 6.038415 6.613536 1.478764 0.000000 5.301598 6.953772 6.916827 2.439731 1.547302 0.000000 2.981750 5.048852 5.785043 2.549893 1.575150 2.587637 0.000000 5.521298 6.561311 5.931681 3.871795 2.633663 1.545393 3.168241 0.000000 5.050821 5.786276 4.935229 4.595768 3.244674 2.619863 2.973834 1.556056 0.000000 2.490056 3.787715 4.262932 3.887927 2.617575 3.333963 1.522444 3.206746 2.562487 0.000000 3.764021 4.264422 3.716457 4.706037 3.275807 3.349107 2.558890 2.579671 1.522809 1.425403 0.000000 1.413550 2.481234 3.759020 4.750579 3.657357 4.628145 2.567935 4.504711 3.851822 1.422774 2.444402 0.000000 4.212389 3.732564 2.405730 6.017119 4.569341 4.631459 3.851555 3.611581 2.533456 2.454375 1.410578 2.801140 0.000000 2.394172 1.410792 2.486155 6.083403 4.884953 5.658014 3.886461 5.197173 4.376240 2.490283 2.853957 1.423261 2.449971 0.000000 3.699550 2.441161 1.407396 6.613787 5.245528 5.644386 4.381283 4.815315 3.846918 2.858877 2.463673 2.444315 1.413209 1.419964 0.000000 2.966632 1.479497 3.916268 7.628531 6.713045 7.735006 5.505486 7.496655 6.595243 4.441821 5.101984 3.113694 4.724728 2.447184 3.530367 0.000000 5.331511 2.953017 1.479438 8.662736 7.327359 7.744045 6.657294 6.807334 6.047668 5.166011 4.797021 4.437449 3.571814 3.091443 2.461575 4.142176 0.000000 3.814343 5.626929 6.277657 2.095860 1.107916 2.176061 2.185335 2.880374 3.601354 2.714128 3.367600 3.472703 4.448976 4.570742 4.964680 6.465552 6.791778 0.000000 5.770448 7.545373 7.492682 2.674866 2.165713 1.113356 2.823557 2.174726 2.862280 3.778227 3.791703 5.139481 5.138191 6.225608 6.212465 8.175737 8.456172 3.081699 0.000000 6.076862 7.754373 7.729167 2.577548 2.150730 1.106103 3.520726 2.178975 3.555300 4.294566 4.313132 5.495751 5.505892 6.508120 6.495936 8.606888 8.438239 2.494929 1.778823 0.000000 2.537538 5.042124 6.296942 2.592016 2.174161 3.477352 1.111643 4.242094 4.067441 2.192639 3.483161 2.688775 4.643278 4.107032 4.904617 5.278132 7.072574 2.651892 3.646085 4.274433 0.000000 3.803183 5.752707 6.236630 2.934046 2.187761 2.682447 1.110305 3.260778 2.854935 2.168533 2.825874 3.324586 4.170318 4.543104 4.876654 6.072881 7.278012 3.073703 2.473311 3.702163 1.757872 0.000000 6.620406 7.571630 6.668996 4.590896 3.545507 2.154766 4.167538 1.108241 2.176731 4.264194 3.485953 5.577416 4.369671 6.197019 5.669667 8.520093 7.569051 3.847439 2.477789 2.445495 5.236477 4.083612 0.000000 5.442065 6.231913 5.563439 4.201342 2.911239 2.186973 3.569107 1.107674 2.182924 3.335679 2.711440 4.412324 3.460542 4.946064 4.527894 7.329185 6.239105 2.718284 3.096096 2.520301 4.571944 3.955187 1.775477 0.000000 5.278300 6.292027 5.633801 4.526055 3.377199 2.744357 2.904038 2.179329 1.110952 2.868600 2.178337 4.214464 3.286911 4.898297 4.516213 6.890423 6.851099 4.026640 2.542830 3.760535 3.929792 2.373631 2.607322 3.083106 0.000000 5.893778 6.204909 4.818552 5.656179 4.305911 3.521144 4.057698 2.180235 1.105353 3.453332 2.146813 4.590783 2.576708 4.827471 3.988791 7.071636 5.973973 4.572524 3.726288 4.322484 5.137469 3.895662 2.366938 2.617729 1.773903 0.000000 5.305698 4.591520 2.578401 6.784894 5.315619 5.094626 4.740234 3.828275 2.746806 3.453077 2.184003 3.895300 1.094479 3.426869 2.152203 5.600925 3.753704 5.215804 5.562884 5.905307 5.618549 4.933152 4.345781 3.665658 3.543033 2.324394 0.000000 5.331928 7.754071 8.559139 1.026230 2.114085 2.656581 2.881231 4.155950 4.786534 4.349310 5.091422 5.322934 6.471061 6.681330 7.164594 8.164715 9.344124 2.986379 2.449267 2.841651 2.922259 2.876233 4.731909 4.707795 4.485446 5.829061 7.191883 0.000000 4.402354 6.941579 8.191117 1.025289 2.125425 3.377670 2.852993 4.711881 5.318405 4.133698 5.174097 4.714960 6.411507 6.078331 6.807492 7.363209 8.754603 2.431290 3.657276 3.520652 2.497125 3.399874 5.516685 4.921571 5.277193 6.402159 7.277119 1.701437 0.000000 0.989510 3.760579 5.692380 3.938177 3.446355 4.845027 2.473206 5.329395 5.016912 2.534075 3.943695 1.981714 4.680354 3.235050 4.419314 3.887184 6.214948 3.385593 5.235790 5.580218 1.753739 3.295361 6.414631 5.362323 5.118864 5.974276 5.765227 4.489693 3.527521 0.000000 3.575000 2.132907 3.760100 8.016686 7.039118 7.924391 5.702771 7.587266 6.498188 4.592199 5.069083 3.457618 4.609995 2.728745 3.501991 1.106748 4.268793 6.925809 8.257353 8.874905 5.570850 6.089415 8.550794 7.529221 6.698066 6.876152 5.386530 8.450778 7.848201 4.424463 0.000000 3.816279 2.062109 4.456551 8.535227 7.659376 8.720906 6.522425 8.472106 7.615839 5.466802 6.106011 4.096014 5.623409 3.332123 4.326522 1.101010 4.363181 7.325237 9.209933 9.549826 6.244364 7.138181 9.498892 8.224930 7.960340 8.056660 6.439907 9.117222 8.201815 4.731046 1.808451 0.000000 2.308718 2.132406 4.724291 6.995457 6.246911 7.406151 5.015380 7.387757 6.580258 4.213235 5.140528 2.899411 5.065008 2.766864 4.056749 1.102905 5.033878 6.066826 7.793331 8.263636 4.594185 5.591960 8.447383 7.297502 6.769620 7.205753 6.045718 7.499204 6.635136 3.108424 1.814990 1.809348 0.000000 4.826345 2.236207 2.136478 8.587567 7.351147 7.977679 6.615539 7.224203 6.499846 5.181707 5.114647 4.193613 4.067075 2.842536 2.752276 3.372657 1.102104 6.780105 8.696606 8.677149 6.861156 7.314771 8.086885 6.667836 7.241723 6.592100 4.489280 9.302038 8.550689 5.766893 3.695575 3.429387 4.278401 0.000000 6.339105 3.819614 2.060413 9.719933 8.362274 8.701816 7.658774 7.675886 6.843316 6.148691 5.671895 5.448469 4.353242 4.067342 3.338553 4.810919 1.100939 7.854858 9.381248 9.404762 8.093085 8.213637 8.362654 7.124840 7.626345 6.636056 4.330418 10.375569 9.834394 7.241520 4.791852 4.895992 5.799189 1.814453 0.000000 5.562249 3.526206 2.130461 8.419097 7.078376 7.415251 6.642366 6.438796 5.903577 5.211709 4.772824 4.632579 3.622038 3.464059 2.782941 4.885631 1.107683 6.433839 8.225183 7.993112 7.130635 7.334750 7.156281 5.727969 6.825752 5.815413 3.729480 9.159478 8.549091 6.369431 5.147047 5.138579 5.656229 1.811476 1.806884 0.000000 C13H19NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.1439999999999 AuxInfo=1/0/N:17,16,8,9,6,13,7,11,5,10,15,12,14,4,1,3,2/CRV:6.3,8.3,10.3,11.3,12.3,13.3/rA:36OOONCCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s8;s7;s9s10;s1s10;s11;s2s12;s3s13s14;s2;s3;s5;s6;s6;s7;s7;s8;s8;s9;s9;s13;s4;s4;s1;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7851221 0.2962788 0.2310216 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= 9870 NPrTT= 49869 LenC2= 8998 LenP2D= 29440. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 2.24D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 202 202 202 202 202 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -785.849298498777 -785.918053532693 -0.068755033916 -786.117995849733 -0.199942317041 -786.135075326361 -0.017079476628 -786.147553981444 -0.012478655083 -786.148799638318 -0.001245656874 -786.148862624889 -0.000062986571 -786.148871302757 -0.000008677868 -786.148879275230 -0.000007972473 -786.148879146148 0.000000129082 -786.148879966875 -0.000000820727 -786.148880166554 -0.000000199679 -786.148880189539 -0.000000022985 -786.148880190710 -0.000000001171 -786.148880190870 -0.000000000161 -786.148880190861 0.000000000010 -786.148880190857 0.000000000004 -786.148880191 17 7.822997114143e+02 -4.354772055087e+03 1.526388265393e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953534. IVT= 151258 IEndB= 151258 NGot= 402653184 MDV= 166264211 LenX= 166264211 LenY= 166220506 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240812834. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 9.22D-15 1.00D-09 XBig12= 3.25D+02 7.81D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.22D-15 1.00D-09 XBig12= 1.03D+02 2.05D+00. 108 vectors produced by pass 2 Test12= 9.22D-15 1.00D-09 XBig12= 3.31D-01 4.60D-02. 108 vectors produced by pass 3 Test12= 9.22D-15 1.00D-09 XBig12= 1.23D-04 9.58D-04. 64 vectors produced by pass 4 Test12= 9.22D-15 1.00D-09 XBig12= 1.53D-08 1.54D-05. 4 vectors produced by pass 5 Test12= 9.22D-15 1.00D-09 XBig12= 1.83D-12 1.60D-07. 2 vectors produced by pass 6 Test12= 9.22D-15 1.00D-09 XBig12= 1.20D-15 2.91D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 502 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 214.533 -1.219 168.049 8.359 2.281 103.602 341.792 -5.754 314.500 27.071 16.258 177.018 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2376.400S Mon May 8 01:33:33 2017 -18.79215 -18.77200 -18.76803 -13.97661 -9.96317 -9.95110 -9.94960 -9.93407 -9.92975 -9.92475 -9.91007 -9.90921 -9.90757 -9.89676 -9.89458 -9.89291 -9.88916 -0.97259 -0.94941 -0.93215 -0.81109 -0.77540 -0.72310 -0.69634 -0.67928 -0.65712 -0.62829 -0.61641 -0.58413 -0.57112 -0.54870 -0.51686 -0.50239 -0.48259 -0.45819 -0.44381 -0.43988 -0.42317 -0.41562 -0.40569 -0.39873 -0.38474 -0.38308 -0.37913 -0.37367 -0.36908 -0.36572 -0.36027 -0.33867 -0.33274 -0.32595 -0.31432 -0.30636 -0.29648 -0.29066 -0.28806 -0.28555 -0.27813 -0.25645 -0.22861 -0.22199 -0.19133 -0.18202 -0.17436 -0.02671 -0.01911 0.01547 0.04426 0.06187 0.07104 0.08929 0.09320 0.09905 0.11181 0.11248 0.12539 0.12647 0.13443 0.14085 0.14215 0.14500 0.15261 0.15966 0.16223 0.17207 0.17331 0.18144 0.18393 0.18901 0.19343 0.19957 0.20076 0.20947 0.21520 0.22302 0.22932 0.23415 0.23520 0.24874 0.25708 0.26834 0.27315 0.27518 0.29116 0.29707 0.31017 0.31689 0.32096 0.32532 0.32857 0.33722 0.34472 0.34866 0.36284 0.38000 0.38163 0.38829 0.40072 0.40302 0.40963 0.41739 0.42419 0.43205 0.43510 0.44323 0.45928 0.47296 0.48430 0.48693 0.49888 0.50429 0.51892 0.54131 0.55211 0.56953 0.58188 0.58999 0.60396 0.61599 0.63111 0.64272 0.65890 0.70380 0.71016 0.73580 0.75953 0.77393 0.78979 0.79538 0.82897 0.84698 0.86108 0.87589 0.88755 0.91376 0.92551 0.92941 0.94614 0.95211 0.96416 0.98539 0.99143 1.01004 1.01432 1.03702 1.04196 1.05623 1.07017 1.09174 1.10537 1.11174 1.12830 1.13045 1.14035 1.15346 1.15596 1.16521 1.18325 1.19419 1.20005 1.22478 1.24688 1.29360 1.32155 1.36332 1.41404 1.45938 1.53635 1.71391 1.75628 1.78281 22.30400 22.51116 22.53472 22.53851 22.57808 22.60360 22.61285 22.65245 22.67697 22.69640 22.70058 22.72755 22.82722 31.48605 41.52158 41.56904 41.57422 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O N 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 H H H -0.422552 -0.300063 -0.289929 -0.561243 -0.090205 -0.413700 -0.599634 -0.395906 -0.593074 0.268788 0.506308 -0.044187 -0.677757 0.037530 0.231626 -0.518381 -0.525637 0.235182 0.171070 0.236834 0.163257 0.219405 0.202640 0.216464 0.196492 0.225249 0.260762 0.259767 0.258878 0.340678 0.217273 0.225015 0.257595 0.266754 0.224179 0.210521 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 O O O N C C C C C C C C C C C C C -0.081874 -0.300063 -0.289929 -0.042597 0.144977 -0.005796 -0.216973 0.023198 -0.171332 0.268788 0.506308 -0.044187 -0.416995 0.037530 0.231626 0.181502 0.175817 0.00000 -8.10511827e-01 5.96357537e-01 -4.15057945e-01 2.14533366e+02 -1.21864908e+00 1.68048834e+02 8.35876739e+00 2.28108329e+00 1.03602433e+02 -8.1185 -0.0007 0.0002 0.0007 6.4841 11.1044 49.7577 59.3130 84.0752 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 49.7065 59.1795 84.0380 94.7861 104.8087 119.2302 154.2639 172.2420 183.1286 211.4749 217.1947 253.4128 274.1985 281.0650 304.1954 311.2383 324.6318 330.7510 339.3637 378.0402 393.0037 419.1116 434.8170 484.5357 496.4842 536.5463 546.2529 567.7696 600.5241 614.3523 663.8560 709.6633 755.0194 789.6098 831.6470 833.1827 870.7894 884.0499 906.3837 922.4386 928.0036 964.7667 996.3815 1012.9970 1057.7398 1071.1491 1093.1345 1108.3966 1111.6244 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2.1520 2.6562 1.2700 1.3801 1.0915 1.0624 1.0976 1.1391 1.1025 1.2284 1.0556 1.0546 2.3844 8.6231 7.0890 1.0954 1.0625 1.0676 1.0659 1.0346 1.0518 1.0411 1.0925 1.0889 1.0992 1.0944 1.0961 1.0974 1.1014 1.1038 1.1047 1.0917 1.0443 1.0649 1.0977 0.0057 0.0069 0.0110 0.0159 0.0239 0.0237 0.0189 0.0237 0.0397 0.0675 0.0963 0.0479 0.1654 0.1756 0.1653 0.2339 0.1427 0.0952 0.1546 0.2903 0.3725 0.4412 0.2653 0.3067 0.5899 0.6544 0.7538 0.3115 0.8330 0.8458 1.4627 1.1784 1.3691 1.2172 0.7189 1.1009 0.7000 1.1082 1.4140 2.0339 1.3314 2.1244 1.7262 1.0707 1.6090 1.6704 2.7007 1.3228 0.9118 0.9374 1.2707 1.0653 1.0538 1.1415 1.3763 1.6046 1.3942 1.5538 1.1541 1.1467 1.4009 1.8930 1.3680 1.7894 1.5495 1.7907 2.9223 2.4132 3.0927 1.5132 1.6828 1.3621 1.3291 1.3841 1.4394 1.3947 1.5875 1.3675 1.3755 3.1192 12.5715 10.8723 1.7280 5.3896 5.4434 5.4873 5.3788 5.4876 5.4332 5.7221 5.7810 5.9578 5.9475 5.9887 6.1276 6.1592 6.3328 6.3521 6.3887 7.2809 7.9653 8.2396 0.3703 1.8199 4.9361 6.6182 0.6438 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