Gaussian 09 GINC-KIMIK2019 CBGUSER 000227972 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 268.1827999999999 0 1 AuxInfo=1/0/N:21,12,13,10,11,19,20,17,18,16,15,7,8,6,9,14,5,4,2,3,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,19.1,20.1/rA:35OO1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s1s4;s6;s7;s1s2s8;s7;s8;s10;s11s12;s3s4s5;s5;;s15;s15;s16s17;s16s18;s16;s6;s4;s10;s11;s12;s13;s5;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7539.inp" -scrdir="/scratch/" chk=000227972.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000227972 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 16 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 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 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 3 4 4 4 5 5 5 6 6 7 7 8 8 10 10 11 11 12 12 13 15 15 16 16 16 17 17 18 18 19 20 21 21 21 6 9 9 14 6 14 23 14 15 28 7 22 8 10 9 11 12 24 13 25 13 26 27 17 18 19 20 21 19 29 20 30 31 32 33 34 35 1.4787 1.4116 1.1959 1.2179 1.4626 1.4342 1.021 1.4076 1.4371 1.0207 1.5181 1.1202 1.4151 1.3818 1.4864 1.3846 1.4103 1.0896 1.4087 1.0908 1.395 1.0915 1.0905 1.4089 1.4049 1.4031 1.405 1.4938 1.3949 1.0871 1.3935 1.0959 1.0892 1.09 1.0995 1.0974 1.0998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 14 14 14 15 1 1 1 4 4 7 6 6 8 7 7 9 1 1 2 7 7 12 8 8 13 10 10 13 11 11 12 3 3 4 5 5 17 19 19 20 15 15 19 15 15 20 16 16 17 16 16 18 16 16 16 33 33 34 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 9 14 23 23 15 28 28 4 7 22 7 22 22 8 10 10 9 11 11 2 8 8 12 24 24 13 25 25 13 26 26 12 27 27 4 5 5 17 18 18 20 21 21 19 29 29 20 30 30 17 31 31 18 32 32 33 34 35 34 35 35 111.3753 117.4821 114.737 120.2982 124.573 119.646 115.6504 106.4965 103.7613 105.696 112.093 112.6546 115.1176 108.9473 129.8951 121.1534 108.8135 121.2781 129.9082 118.9113 107.0926 133.996 117.7167 121.3953 120.8878 117.7623 121.1389 121.0988 121.1964 119.0382 119.7654 120.8926 119.2332 119.8741 120.4419 125.3604 114.1072 116.9397 122.7053 120.3522 119.156 120.8593 119.9846 119.4809 121.021 119.498 119.3566 120.6322 120.0112 120.7056 119.9931 119.3013 120.9487 119.8109 119.2403 111.3338 112.8203 111.1481 107.0061 107.2254 107.0073 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 6 6 14 14 14 23 23 23 6 6 23 23 15 15 28 28 14 14 28 28 1 1 4 4 22 22 6 6 10 10 6 6 8 8 7 7 11 11 7 7 9 9 7 7 24 24 8 8 25 25 10 10 26 26 5 5 18 18 5 5 17 17 20 20 21 21 19 19 21 21 19 19 19 20 20 20 15 15 29 29 15 15 30 30 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 6 6 6 9 9 6 6 6 6 6 6 14 14 14 14 14 14 14 14 15 15 15 15 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 19 19 19 19 20 20 20 20 4 7 22 2 8 1 7 22 1 7 22 3 5 3 5 3 4 3 4 17 18 17 18 8 10 8 10 8 10 9 11 9 11 12 24 12 24 1 2 1 2 13 25 13 25 13 26 13 26 12 27 12 27 11 27 11 27 19 29 19 29 20 30 20 30 17 31 17 31 18 32 18 32 33 34 35 33 34 35 16 31 16 31 16 32 16 32 118.0758 -0.3733 -121.8917 -179.07 0.8627 103.747 -143.4253 -11.6788 -46.2254 66.6022 -161.6512 19.1943 -164.0844 167.432 -15.8468 3.0808 -173.4528 178.7393 2.2056 175.4065 -5.2079 -0.4081 178.9775 -0.2912 -179.5319 -114.806 65.9534 114.697 -64.5437 0.8141 -179.0427 -179.8666 0.2765 178.9149 -1.2522 -0.2458 179.587 -1.0386 178.8794 178.8019 -1.28 -0.1273 179.7713 -179.9507 -0.0521 0.0821 -179.8919 -179.7516 0.2743 -0.0364 179.8837 -179.935 -0.0149 0.0595 -179.8601 -179.9666 0.1138 179.3094 -0.5637 -0.0915 -179.9647 -179.3308 0.6202 0.0345 179.9855 -0.0471 179.9384 -179.9235 0.0619 -0.0111 -179.9359 179.8664 -0.0583 -122.653 -2.3221 117.8778 57.4716 177.8025 -61.9976 0.0979 -179.8877 179.973 -0.0126 0.017 179.9422 -179.9343 -0.0091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 195 210 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= 11935 NPrTT= 61908 LenC2= 9594 LenP2D= 30655. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.15D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00298 0.00596 0.00757 0.00862 0.00971 0.01139 0.01323 0.01395 0.01436 0.01447 0.01542 0.01752 0.01765 0.02009 0.02023 0.02058 0.02058 0.02066 0.02070 0.02087 0.02100 0.02110 0.02124 0.02138 0.02169 0.02196 0.04622 0.05281 0.05418 0.06132 0.07174 0.07230 0.09039 0.14994 0.15813 0.15950 0.15992 0.15999 0.16000 0.16000 0.16000 0.16001 0.16003 0.16008 0.16016 0.16078 0.16280 0.21996 0.22006 0.22055 0.22306 0.22688 0.22915 0.23159 0.23959 0.24524 0.24879 0.24939 0.25045 0.25128 0.26718 0.29450 0.30377 0.31576 0.31985 0.33339 0.33699 0.33717 0.33772 0.33986 0.34644 0.34729 0.34766 0.34813 0.34869 0.34916 0.35176 0.35869 0.36619 0.38196 0.40199 0.41058 0.41280 0.41452 0.41720 0.43396 0.44008 0.44230 0.44363 0.44574 0.45058 0.45482 0.45568 0.46980 0.47369 0.48818 0.52256 0.84972 1.06263 RFO step: Lambda=-6.73616662D-08. 1 2 3 0.00093784 0.00000110 0.00000000 0.00000031 0.00000009 0.00000009 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 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 2.89343 2.69651 2.34893 2.38918 2.70442 2.67909 1.93067 2.63324 2.69808 1.93191 2.87110 2.08745 2.66361 2.65696 2.81718 2.66165 2.67819 2.06908 2.67136 2.06848 2.68377 2.07018 2.06949 2.68069 2.68285 2.67819 2.68160 2.87042 2.66438 2.07567 2.66354 2.06220 2.07186 2.07335 2.09039 2.08562 2.09107 1.91912 2.10046 2.05633 2.11451 2.22908 2.05087 2.00281 1.93619 1.80185 1.84125 2.01269 1.87070 1.99362 1.91501 2.25851 2.10959 1.91319 2.12546 2.24448 2.13926 1.87469 2.26921 2.05720 2.11540 2.11058 2.05487 2.10072 2.12760 2.11443 2.08556 2.08319 2.10479 2.09320 2.08520 2.12034 2.19026 1.97226 2.04637 2.15438 2.08244 2.05086 2.11942 2.11289 2.10120 2.09499 2.08700 2.08206 2.08591 2.11519 2.11568 2.08718 2.08032 2.13414 2.07991 2.06913 1.94454 1.94620 1.94302 1.88033 1.86760 1.87851 2.20319 0.03756 -2.05992 3.12658 -0.02248 1.73735 -2.50577 -0.26439 -1.24110 0.79897 3.04036 0.22400 -2.94350 -3.08625 0.02944 0.06688 -3.04758 -3.04142 0.12730 3.13165 -0.00912 -0.04246 3.09996 -0.03948 3.11546 -2.15406 1.00088 1.95029 -1.17796 0.02802 -3.12318 -3.12559 0.00639 3.12189 -0.01659 -0.00506 3.13965 -0.00337 3.13000 -3.13451 -0.00114 -0.00232 3.13900 3.12769 -0.01418 -0.00004 -3.13891 3.13845 -0.00042 -0.00280 3.13873 3.13908 -0.00258 0.00401 -3.13751 -3.14030 0.00136 -3.13956 0.00204 0.00124 -3.14034 3.13748 -0.01185 -0.00327 3.13058 -0.00081 3.14033 -3.13685 0.00429 -0.00131 -3.13864 3.13475 -0.00258 -2.15088 -0.04927 2.04900 0.99646 3.09808 -1.08685 0.00083 -3.14031 -3.14078 0.00127 0.00337 3.14072 -3.13035 0.00701 -0.00008 0.00006 -0.00012 0.00000 0.00002 -0.00002 -0.00002 0.00000 0.00003 -0.00001 0.00002 0.00000 0.00003 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00004 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 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 0.00002 0.00005 0.00006 -0.00004 -0.00004 0.00000 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0.00047 0.00129 0.00138 0.00102 0.00092 0.00100 0.00090 -0.00175 -0.00199 -0.00173 -0.00197 -0.00012 -0.00012 -0.00013 -0.00013 -0.00003 -0.00004 0.00002 -0.00004 0.00002 -0.00004 0.00003 0.00000 0.00002 0.00000 0.00009 -0.00003 0.00016 0.00004 0.00006 -0.00001 -0.00001 -0.00008 -0.00003 -0.00001 -0.00001 0.00001 -0.00007 -0.00006 0.00000 0.00002 0.00006 0.00004 0.00004 0.00002 -0.00030 -0.00037 -0.00007 -0.00014 0.00021 0.00041 -0.00003 0.00017 -0.00005 0.00005 -0.00001 0.00009 -0.00006 0.00000 -0.00010 -0.00003 -0.00066 -0.00064 -0.00065 -0.00062 -0.00060 -0.00061 0.00012 0.00002 0.00018 0.00008 0.00010 0.00004 -0.00010 -0.00016 2.89318 2.69667 2.34888 2.38923 2.70453 2.67907 1.93064 2.63322 2.69813 1.93190 2.87112 2.08748 2.66365 2.65696 2.81707 2.66167 2.67816 2.06908 2.67132 2.06848 2.68378 2.07018 2.06949 2.68069 2.68284 2.67818 2.68159 2.87041 2.66438 2.07566 2.66354 2.06221 2.07186 2.07334 2.09039 2.08562 2.09107 1.91916 2.10059 2.05632 2.11452 2.22910 2.05082 2.00284 1.93613 1.80186 1.84140 2.01283 1.87069 1.99340 1.91499 2.25855 2.10957 1.91321 2.12546 2.24447 2.13916 1.87463 2.26936 2.05721 2.11535 2.11062 2.05487 2.10067 2.12764 2.11444 2.08560 2.08313 2.10479 2.09325 2.08515 2.12035 2.19020 1.97231 2.04638 2.15436 2.08245 2.05088 2.11941 2.11288 2.10119 2.09499 2.08700 2.08206 2.08587 2.11523 2.11567 2.08718 2.08033 2.13412 2.07991 2.06915 1.94454 1.94622 1.94302 1.88033 1.86760 1.87849 2.20351 0.03773 -2.05956 3.12652 -0.02265 1.73806 -2.50500 -0.26381 -1.24127 0.79886 3.04004 0.22438 -2.94303 -3.08496 0.03082 0.06790 -3.04666 -3.04043 0.12820 3.12990 -0.01111 -0.04419 3.09799 -0.03960 3.11534 -2.15419 1.00075 1.95025 -1.17799 0.02804 -3.12322 -3.12557 0.00636 3.12192 -0.01659 -0.00504 3.13964 -0.00328 3.12998 -3.13435 -0.00110 -0.00226 3.13898 3.12768 -0.01426 -0.00007 -3.13892 3.13844 -0.00041 -0.00287 3.13868 3.13908 -0.00256 0.00407 -3.13747 -3.14025 0.00139 -3.13987 0.00167 0.00117 -3.14048 3.13769 -0.01144 -0.00330 3.13075 -0.00086 3.14038 -3.13686 0.00438 -0.00137 -3.13864 3.13465 -0.00262 -2.15154 -0.04991 2.04835 0.99584 3.09748 -1.08745 0.00094 -3.14029 -3.14060 0.00135 0.00347 3.14076 -3.13045 0.00684 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000121 0.000014 0.006753 0.000938 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.215712e-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 3 4 4 4 5 5 5 6 6 7 7 8 8 10 10 11 11 12 12 13 15 15 16 16 16 17 17 18 18 19 20 21 21 21 6 9 9 14 6 14 23 14 15 28 7 22 8 10 9 11 12 24 13 25 13 26 27 17 18 19 20 21 19 29 20 30 31 32 33 34 35 1.5311 1.4269 1.243 1.2643 1.4311 1.4177 1.0217 1.3935 1.4278 1.0223 1.5193 1.1046 1.4095 1.406 1.4908 1.4085 1.4172 1.0949 1.4136 1.0946 1.4202 1.0955 1.0951 1.4186 1.4197 1.4172 1.419 1.519 1.4099 1.0984 1.4095 1.0913 1.0964 1.0972 1.1062 1.1037 1.1065 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 14 14 14 15 1 1 1 4 4 7 6 6 8 7 7 9 1 1 2 7 7 12 8 8 13 10 10 13 11 11 12 3 3 4 5 5 17 19 19 20 15 15 19 15 15 20 16 16 17 16 16 18 16 16 16 33 33 34 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 9 14 23 23 15 28 28 4 7 22 7 22 22 8 10 10 9 11 11 2 8 8 12 24 24 13 25 25 13 26 26 12 27 27 4 5 5 17 18 18 20 21 21 19 29 29 20 30 30 17 31 31 18 32 32 33 34 35 34 35 35 109.9576 120.3476 117.819 121.1524 127.7168 117.5062 114.7525 110.9357 103.2381 105.4958 115.3184 107.1833 114.2263 109.722 129.4028 120.8708 109.618 121.7799 128.5994 122.5703 107.4116 130.0164 117.8691 121.2035 120.9272 117.7353 120.3623 121.9023 121.1479 119.494 119.3579 120.5957 119.9314 119.4729 121.4868 125.4927 113.002 117.2485 123.4366 119.3149 117.5053 121.434 121.0598 120.3901 120.0338 119.576 119.293 119.514 121.1914 121.2194 119.5869 119.1937 122.2769 119.17 118.5526 111.4138 111.5088 111.3269 107.7348 107.0059 107.6307 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 6 6 14 14 14 23 23 23 6 6 23 23 15 15 28 28 14 14 28 28 1 1 4 4 22 22 6 6 10 10 6 6 8 8 7 7 11 11 7 7 9 9 7 7 24 24 8 8 25 25 10 10 26 26 5 5 18 18 5 5 17 17 20 20 21 21 19 19 21 21 19 19 19 20 20 20 15 15 29 29 15 15 30 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 6 6 6 9 9 6 6 6 6 6 6 14 14 14 14 14 14 14 14 15 15 15 15 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 19 19 19 19 20 20 20 4 7 22 2 8 1 7 22 1 7 22 3 5 3 5 3 4 3 4 17 18 17 18 8 10 8 10 8 10 9 11 9 11 12 24 12 24 1 2 1 2 13 25 13 25 13 26 13 26 12 27 12 27 11 27 11 27 19 29 19 29 20 30 20 30 17 31 17 31 18 32 18 32 33 34 35 33 34 35 16 31 16 31 16 32 16 126.2336 2.1518 -118.0248 179.1399 -1.288 99.5426 -143.5703 -15.1483 -71.1095 45.7775 174.1995 12.8344 -168.6499 -176.8291 1.6866 3.8321 -174.6132 -174.2607 7.294 179.4302 -0.5226 -2.4326 177.6147 -2.2623 178.5027 -123.4186 57.3464 111.7431 -67.4919 1.6055 -178.945 -179.0831 0.3664 178.8712 -0.9505 -0.2899 179.8885 -0.1931 179.336 -179.5943 -0.0652 -0.1329 179.8513 179.2036 -0.8122 -0.002 -179.8462 179.8201 -0.024 -0.1601 179.836 179.8559 -0.1479 0.2299 -179.7663 -179.9258 0.0781 -179.8837 0.1171 0.0711 -179.9281 179.7645 -0.679 -0.1873 179.3692 -0.0462 179.9278 -179.728 0.2459 -0.0753 -179.8311 179.6078 -0.148 -123.2366 -2.8228 117.3988 57.0928 177.5066 -62.2718 0.0474 -179.9266 -179.9534 0.0726 0.193 179.9503 -179.3558 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 268.1827999999999 AuxInfo=1/0/N:21,12,13,10,11,19,20,17,18,16,15,7,8,6,9,14,5,4,2,3,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,19.1,20.1/rA:35OO1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s1s4;s6;s7;s1s2s8;s7;s8;s10;s11s12;s3s4s5;s5;;s15;s15;s16s17;s16s18;s16;s6;s4;s10;s11;s12;s13;s5;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.248329 0.000000 3.688028 5.935705 0.000000 2.356746 4.353052 2.304347 0.000000 4.325005 6.310427 2.334229 2.384792 0.000000 1.478724 3.502729 2.764952 1.462640 3.707453 0.000000 2.357787 3.539889 4.032685 2.472670 4.833188 1.518075 0.000000 2.331368 2.471685 5.142724 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H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13245 0.85918 0.95707 0.89411 1.07773 1.08487 1.24887 0.25174 0.27729 0.43785 1.13245 0.85919 0.97743 0.82605 1.23680 1.12592 1.04674 0.38273 0.22297 0.35627 1.13241 0.85929 0.96815 0.83812 1.29578 1.07209 1.05849 0.43090 0.37717 0.22340 1.15921 0.83110 0.82545 0.72416 0.92988 1.19246 0.97671 0.09688 0.47702 0.17937 1.15910 0.83119 0.81711 0.75316 0.95817 1.17362 0.99249 0.16938 0.46409 0.18755 1.17444 0.81397 0.74445 0.64701 0.85307 0.73786 0.94629 -0.01051 0.07823 0.23717 1.17433 0.81377 0.75663 0.40368 0.89030 0.94011 0.78380 -0.16118 -0.11798 0.16023 1.17428 0.81384 0.75057 0.46802 0.92906 0.89368 0.81962 -0.09303 -0.01432 0.21494 1.17453 0.81381 0.80296 0.20720 0.80178 0.93090 0.76180 0.13692 0.10692 0.15332 1.17434 0.81401 0.75258 0.55095 0.92697 0.93193 0.77646 0.16705 0.11483 0.20426 1.17437 0.81399 0.75509 0.55349 0.92834 0.93434 0.76029 0.13541 0.11091 0.19767 1.17441 0.81412 0.75998 0.51034 0.90228 0.94801 0.75947 -0.02294 0.15140 0.21300 1.17439 0.81414 0.75726 0.51850 0.92960 0.91424 0.77424 0.12840 -0.01886 0.22710 1.17444 0.81436 0.79418 0.12243 0.85759 0.79542 0.85957 0.07931 0.13752 0.06074 1.17438 0.81408 0.76567 0.30274 0.79964 0.82879 0.94867 -0.09885 0.17127 -0.18783 1.17437 0.81405 0.75825 0.35605 0.90944 0.78045 0.90927 -0.13469 0.17397 -0.22042 1.17431 0.81409 0.74733 0.53172 0.92766 0.80848 0.91015 0.13721 0.25822 0.14896 1.17431 0.81405 0.75052 0.54490 0.94612 0.77966 0.91780 0.03937 0.22736 0.13661 1.17437 0.81404 0.75318 0.52896 0.92519 0.78129 0.92032 0.13699 0.23870 0.14984 1.17436 0.81400 0.75059 0.55738 0.92805 0.77639 0.92453 0.05393 0.24067 0.15517 1.17416 0.81430 0.72431 0.72299 0.88476 0.92850 0.93657 0.14953 0.23118 0.25705 0.49517 0.19972 0.49604 0.20720 0.51484 0.21689 0.51323 0.21535 0.51647 0.24373 0.51661 0.24155 0.49778 0.20752 0.52049 0.25542 0.50381 0.19011 0.51989 0.24400 0.51877 0.24519 0.51106 0.25896 0.51428 0.26247 0.51068 0.25734 -0.2151 3.9843 -3.9227 5.5954 -102.6870 -129.6005 -116.3632 20.2856 -2.6522 4.3657 13.5299 -13.3836 -0.1463 20.2856 -2.6522 4.3657 25.1165 36.7560 -8.9477 11.8206 73.2254 -27.3690 -3.2626 -17.8054 -10.7975 -11.2995 -10665.1549 -1088.1703 -534.3536 97.9300 -200.3597 -56.7099 25.4287 54.7454 54.6120 -2317.3021 -2020.2581 -282.7068 25.9944 -46.5197 -88.0751 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 0 268.1827999999999 AuxInfo=1/0/N:21,12,13,10,11,19,20,17,18,16,15,7,8,6,9,14,5,4,2,3,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,19.1,20.1/rA:35OO1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s1s4;s6;s7;s1s2s8;s7;s8;s10;s11s12;s3s4s5;s5;;s15;s15;s16s17;s16s18;s16;s6;s4;s10;s11;s12;s13;s5;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.343255 0.000000 3.712362 6.049218 0.000000 2.440987 4.579921 2.341099 0.000000 4.411327 6.585372 2.363452 2.344258 0.000000 1.531137 3.611219 2.817349 1.431116 3.672537 0.000000 2.391264 3.582244 4.127635 2.493213 4.806659 1.519319 0.000000 2.351955 2.480030 5.203763 3.481538 5.811560 2.395917 1.409522 0.000000 1.426933 1.242999 5.027429 3.479003 5.632560 2.423219 2.370699 1.490790 0.000000 3.777594 4.866234 4.694294 3.237389 5.300232 2.645208 1.406005 2.448946 3.707006 0.000000 3.726032 3.172253 6.517422 4.746966 7.060260 3.741693 2.462057 1.408486 2.612708 2.872766 0.000000 4.742604 5.242190 6.105654 4.551896 6.633634 3.884273 2.418337 2.792069 4.266883 1.417239 2.461491 0.000000 4.725858 4.558500 6.886045 5.168571 7.403064 4.310331 2.809208 2.415659 3.849264 2.471376 1.413625 1.420192 0.000000 3.373783 5.672993 1.264302 1.417715 1.393453 2.471479 3.729727 4.784773 4.638720 4.326179 6.084604 5.716834 6.463002 0.000000 5.695743 7.902430 3.003485 3.724351 1.427763 4.978723 6.154836 7.202093 6.982763 6.564516 8.461494 7.916213 8.763958 2.532673 0.000000 8.440795 10.648607 5.380139 6.568995 4.288268 7.762303 8.958432 10.042333 9.778912 9.267989 11.306714 10.618358 11.556106 5.292233 2.862159 0.000000 6.731407 8.803684 4.399351 4.743209 2.430116 6.099819 7.180602 8.169577 7.946101 7.542939 9.372587 8.823033 9.654167 3.764153 1.418563 2.463303 0.000000 6.237637 8.532984 2.925350 4.452852 2.507564 5.480385 6.733224 7.838443 7.599808 7.116517 9.134374 8.514366 9.420792 3.063624 1.419703 2.477199 2.449482 0.000000 8.024187 10.127363 5.396324 6.073890 3.733228 7.391741 8.508591 9.530638 9.283883 8.828633 10.747965 10.123431 11.005445 4.977033 2.454348 1.417238 1.409927 2.827007 0.000000 7.614581 9.892070 4.285219 5.846070 3.774512 6.889422 8.133581 9.247114 8.988465 8.465844 10.539137 9.853703 10.799291 4.468335 2.441381 1.419043 2.803885 1.409486 2.424839 0.000000 9.921933 12.125535 6.791286 8.082970 5.807143 9.257086 10.458269 11.552946 11.274293 10.736152 12.819219 12.082834 13.050432 6.789605 4.381080 1.518960 3.860525 3.866365 2.561478 2.558335 0.000000 2.113843 4.213296 2.305909 2.049967 3.870533 1.104631 2.214922 3.124010 3.102428 3.092872 4.409785 4.368922 4.898755 2.497486 4.989992 7.611564 6.260635 5.199822 7.444260 6.581006 9.058858 0.000000 2.837587 4.644710 3.256316 1.021666 2.524188 2.111061 2.741012 3.558047 3.621981 3.389427 4.692040 4.545681 5.089863 2.133614 3.944473 6.792246 4.700185 4.926992 6.093863 6.262874 8.308388 2.969754 0.000000 4.333695 5.764637 4.314185 3.201526 4.916618 2.947304 2.184213 3.446420 4.553700 1.094909 3.967672 2.191444 3.465759 4.013200 6.050280 8.619458 7.034306 6.521029 8.246830 7.812468 10.047656 3.187203 3.440846 0.000000 4.232629 3.012562 7.376292 5.596912 7.891248 4.570142 3.450098 2.177277 2.900269 3.967175 1.094591 3.464212 2.198162 6.939403 9.303478 12.159157 10.184240 10.000318 11.570592 11.407211 13.675098 5.236001 5.498881 5.062078 0.000000 5.783829 6.331869 6.759127 5.333498 7.241024 4.804238 3.414164 3.887496 5.361280 2.176565 3.446892 1.095493 2.177743 6.396440 8.447237 11.043210 9.309743 9.017178 10.562353 10.303353 12.469360 5.204725 5.305283 2.519351 4.364173 0.000000 5.758701 5.320301 7.968110 6.242945 8.450209 5.404431 3.904184 3.415008 4.772540 3.455463 2.177736 2.178692 1.095129 7.541695 9.808074 12.589112 10.660884 10.481766 12.012817 11.851868 14.078761 5.975532 6.112092 4.360716 2.538593 2.496090 0.000000 4.479641 6.452847 3.239989 2.456053 1.022324 3.865414 4.832016 5.720930 5.557004 5.328943 6.895095 6.561020 7.249841 2.074297 2.075079 4.773951 2.527717 3.379782 3.934837 4.516297 6.267281 4.323525 2.204539 5.047146 7.680049 7.175941 8.258853 0.000000 6.691512 8.602214 4.910932 4.723400 2.641288 6.132498 7.090934 7.990475 7.789571 7.452917 9.122772 8.646636 9.407831 4.032971 2.185985 3.451840 1.098396 3.447422 2.173277 3.902243 4.733798 6.481077 4.445392 7.026936 9.892871 9.137685 10.375301 2.288564 0.000000 5.768193 8.092586 2.208647 4.181114 2.754682 4.976937 6.255453 7.369525 7.139346 6.661355 8.675696 8.073784 8.972115 2.774522 2.175521 3.466555 3.437034 1.091270 3.918238 2.184197 4.741877 4.508286 4.852572 6.080507 9.546000 8.597666 10.040746 3.755083 4.347990 0.000000 8.855125 10.871254 6.429648 6.905869 4.596948 8.267149 9.328819 10.311817 10.065960 9.626626 11.490434 10.872973 11.736497 5.912540 3.441477 2.178304 2.167473 3.923320 1.096383 3.424305 2.771992 8.403253 6.803227 9.058745 12.290552 11.287394 12.716612 4.611154 2.486847 5.014525 0.000000 8.189415 10.483340 4.707779 6.551474 4.662238 7.457934 8.717357 9.846577 9.581336 9.032367 11.146531 10.427845 11.396376 5.141069 3.428915 2.176043 3.901010 2.160723 3.421973 1.097168 2.758914 7.004280 7.078828 8.349011 12.021691 10.858192 12.451157 5.486958 4.999385 2.499255 4.336364 0.000000 10.422220 12.685623 7.080237 8.498902 6.302460 9.633086 10.775973 11.946565 11.769908 10.938299 13.183990 12.271467 13.320168 7.185330 4.894160 2.181242 4.523172 4.212996 3.312682 2.868244 1.106187 9.360678 8.778666 10.167992 14.087558 12.580444 14.332537 6.834969 5.429511 4.968546 3.569769 2.789870 0.000000 10.508462 12.653518 7.557617 8.617183 6.287958 9.868929 11.026582 12.095756 11.824100 11.288132 13.333446 12.600039 13.554481 7.403851 4.899451 2.180508 4.076925 4.656745 2.669532 3.475481 1.103664 9.772240 8.723571 10.612402 14.175404 12.970383 14.563376 6.592444 4.755299 5.621693 2.419013 3.828620 1.784798 0.000000 10.169905 12.342126 7.089172 8.525942 6.296077 9.624744 10.913831 11.952699 11.556556 11.297136 13.265526 12.674068 13.586667 7.193872 4.888773 2.180427 4.495785 4.231981 3.278762 2.900930 1.106546 9.367121 8.814325 10.658056 14.082944 13.122093 14.638678 6.807045 5.390967 4.995944 3.516090 2.852099 1.778788 1.783902 0.000000 0.9136029 0.1060275 0.1011956 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= 223 223 223 223 223 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 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= 11935 NPrTT= 61908 LenC2= 9548 LenP2D= 30427. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.64D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 223 223 223 223 223 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -951.673930762352 -951.520519289505 0.153411472847 -951.951352941762 -0.430833652257 -952.014855699442 -0.063502757680 -952.083995393478 -0.069139694036 -952.091871865063 -0.007876471585 -952.092946587532 -0.001074722469 -952.093073588698 -0.000127001166 -952.093092711932 -0.000019123234 -952.093194047262 -0.000101335329 -952.093193771782 0.000000275480 -952.093194395941 -0.000000624159 -952.093194453706 -0.000000057765 -952.093194472535 -0.000000018829 -952.093194474376 -0.000000001841 -952.093194474429 -0.000000000054 -952.093194474462 -0.000000000033 -952.093194474424 0.000000000038 -952.093194474 18 9.483849374297e+02 -5.210494518634e+03 1.815172393016e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 939524096 MDV= 534873228 LenX= 534873228 LenY= 534816143 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.46313200e-02 1.56753597e+00 -1.54332135e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 8 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 -0.008951528 -0.006473217 0.008716639 0.044249954 -0.062400018 -0.006818230 -0.010296748 0.018214983 0.061095119 -0.012587129 0.003086442 0.016068078 0.000491306 0.004327646 0.008745755 -0.006937908 0.003101758 -0.007207356 0.001081213 -0.016346060 0.007000377 -0.014637193 -0.001370090 0.005479389 -0.025210435 0.048645298 0.003769310 -0.003338277 0.012067340 -0.000804981 0.014281413 -0.000365492 -0.005094096 -0.007334857 0.013306299 0.000011970 0.014326081 -0.005203698 -0.003619851 0.015406188 -0.016507504 -0.064812140 0.018980767 -0.003794557 -0.008544296 -0.007259853 0.000486415 0.000291176 0.003179228 -0.000305669 0.000025621 0.007784893 0.003787659 0.014969818 -0.002763186 -0.000968213 -0.003978220 -0.002083696 0.000339879 -0.000063396 -0.011824468 0.000412175 0.001552139 -0.004200735 0.003328437 -0.014980956 0.000861695 0.000868367 -0.002924479 -0.002589913 0.002056682 0.000547366 0.001821241 -0.002115565 -0.000281014 0.000866169 0.002574712 -0.000595069 0.002626697 0.001673807 -0.000945712 0.001732008 -0.000120660 0.000316815 0.004048925 -0.001698740 -0.005754503 -0.001296341 -0.001391844 -0.004635765 -0.003512526 -0.000721621 -0.002961873 -0.001938480 0.001081051 0.003655388 -0.001801940 0.003749138 0.002339156 -0.001038119 -0.001093427 -0.004244963 -0.002134445 -0.002231713 0.003682784 0.064812140 0.014316306 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -952.110032014310 -952.110063108240 -0.000031093930 -952.110158381254 -0.000095273013 -952.110140555956 0.000017825298 -952.110159263180 -0.000018707224 -952.110160109730 -0.000000846550 -952.110160208973 -0.000000099244 -952.110160214871 -0.000000005898 -952.110160214982 -0.000000000111 -952.110160215003 -0.000000000020 -952.110160215 10 9.475309887797e+02 -5.177250276234e+03 1.798968305510e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 939524096 MDV= 534873228 LenX= 534873228 LenY= 534816143 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= 28441 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.802665 -18.763208 -18.749750 -14.056338 -14.049688 -10.048864 -10.031278 -10.014274 -9.959912 -9.947775 -9.942498 -9.939527 -9.939174 -9.938328 -9.936152 -9.915096 -9.914136 -9.909148 -9.904558 -9.901948 -9.893352 -1.004188 -0.980864 -0.942125 -0.883713 -0.860813 -0.812482 -0.777901 -0.726780 -0.715610 -0.703888 -0.679608 -0.663010 -0.625159 -0.599073 -0.583191 -0.570076 -0.565593 -0.539503 -0.530938 -0.520658 -0.500643 -0.475740 -0.464794 -0.448062 -0.440284 -0.422335 -0.417043 -0.414063 -0.408869 -0.401135 -0.387429 -0.383644 -0.379123 -0.375466 -0.373152 -0.365497 -0.348156 -0.346198 -0.340846 -0.336818 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0.735915 0.745178 0.757401 0.775365 0.784186 0.795568 0.806133 0.814543 0.833973 0.857853 0.864251 0.875728 0.888292 0.895175 0.909856 0.922936 0.930401 0.939808 0.961246 0.974275 0.980360 1.002537 1.012123 1.038494 1.048768 1.058791 1.064196 1.095252 1.102554 1.105046 1.114352 1.156405 1.169380 1.197422 1.202241 1.213585 1.261145 1.284500 1.314332 1.367852 1.417412 1.434519 1.437324 1.482513 1.674148 1.696089 1.749973 22.259078 22.311393 22.391723 22.466377 22.525532 22.541930 22.552675 22.572546 22.575904 22.610938 22.651029 22.654320 22.672133 22.703094 22.768217 22.779552 31.452657 31.498263 41.511818 41.535717 41.550679 29.115842 29.116974 29.117529 22.044920 22.045125 15.959503 15.955839 15.958965 15.957185 15.951928 15.951472 15.955699 15.955218 15.954743 15.956198 15.956555 15.954732 15.955244 15.954806 15.954302 15.956164 2.400506 2.361106 2.667556 2.221770 2.061683 1.568950 1.539111 1.712447 1.661558 1.621207 1.596783 1.710619 1.651487 1.619737 1.645499 1.494043 1.478066 1.618879 1.527881 1.530821 1.418127 1.543771 1.517775 1.381935 1.425920 1.357820 1.357092 1.322273 1.378654 1.397549 1.472539 1.532231 1.632064 1.884215 0.981260 2.054063 1.190238 1.536399 1.173359 1.343749 1.466942 1.512013 2.176745 1.367616 1.539458 2.015186 1.437638 1.381336 2.122218 2.330393 1.349383 2.225779 1.521104 1.778524 1.454797 1.787809 1.408586 1.959847 2.080515 1.296386 2.433234 1.491860 1.464806 1.763067 1.266109 1.657690 1.258189 1.427663 1.363470 1.334812 1.433810 1.246532 2.083239 2.327289 1.293321 1.315763 1.310985 1.519853 1.410423 0.915076 1.074868 1.551613 1.718144 1.371828 1.369953 1.784301 1.385242 1.670486 1.412040 1.410580 1.336257 1.428563 1.221588 1.388080 1.436923 1.522997 1.574200 1.768096 1.751796 1.429155 1.799608 1.975882 2.150959 1.479885 1.574816 1.682931 1.635799 1.703727 1.570989 1.640266 2.063312 2.251355 1.858314 2.091891 1.821594 1.837636 1.655054 1.580236 1.943629 1.540292 1.944605 2.131186 1.966759 2.170219 1.796740 2.334662 2.507469 1.695549 2.010091 2.459863 1.988358 1.848411 2.068433 2.536676 2.479082 2.211997 2.196542 2.485650 2.890125 2.191338 2.324658 2.814527 2.959720 2.205513 1.986149 2.433358 2.267918 2.998834 2.742709 2.215890 2.627457 2.570072 2.641537 2.422014 2.928459 2.668796 2.578955 2.696271 2.668362 2.803845 2.631177 2.845995 2.940276 2.909868 2.684313 2.873079 2.839899 3.024813 2.961299 3.002637 2.997223 2.857155 3.026809 2.853576 2.712264 2.531779 2.733033 2.753353 2.669219 2.801966 3.010322 2.616613 2.885081 2.889151 2.916836 2.654855 2.623622 2.930929 2.968400 3.503270 2.897694 3.533096 3.575729 5.027759 4.982697 5.257671 57.408992 57.409457 57.394800 57.404921 57.404953 57.412195 57.402177 57.406544 57.402212 57.400548 57.395958 57.383614 57.394587 57.396866 57.388306 57.382361 80.073069 80.073602 105.847966 105.846352 105.840662 9.475309887797D+02 PT3186.700S Sun Jan 7 06:08:24 2018 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 O 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 -0.221167 -0.166550 -0.255802 -0.392224 -0.505849 -0.221979 0.356311 0.043344 0.109849 -0.413381 -0.363900 -0.210075 -0.219016 0.304443 0.481434 0.479254 -0.458121 -0.330680 -0.422888 -0.375073 -0.823347 0.305114 0.296761 0.268271 0.271426 0.239794 0.241841 0.294702 0.224085 0.306075 0.236116 0.236039 0.229973 0.223245 0.231975 0.00000 -10.04886 -10.03128 -10.01427 -9.95991 -9.94777 -9.94250 -9.93953 -9.93917 -9.93833 -9.93615 -9.91510 -9.91414 -9.90915 -9.90456 -9.90195 -9.89335 -1.00419 -0.98086 -0.94213 -0.88371 -0.86081 -0.81248 -0.77790 -0.72678 -0.71561 -0.70389 -0.67961 -0.66301 -0.62516 -0.59907 -0.58319 -0.57008 -0.56559 -0.53950 -0.53094 -0.52066 -0.50064 -0.47574 -0.46479 -0.44806 -0.44028 -0.42233 -0.41704 -0.41406 -0.40887 -0.40113 -0.38743 -0.38364 -0.37912 -0.37547 -0.37315 -0.36550 -0.34816 -0.34620 -0.34085 -0.33682 -0.33086 -0.31854 -0.31714 -0.30219 -0.27421 -0.26577 -0.25941 -0.25660 -0.24415 -0.23084 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5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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 1.13253 0.85912 0.96250 0.90416 1.04948 1.08043 1.24653 0.24208 0.30298 0.44371 1.13255 0.85912 0.98032 0.85133 1.20020 1.12933 1.04051 0.37677 0.26732 0.37166 1.13251 0.85921 0.97199 0.85956 1.29209 1.07393 1.02035 0.44439 0.40058 0.22646 1.15911 0.83120 0.82102 0.70001 0.94334 1.21734 0.96850 0.09685 0.50969 0.15296 1.15909 0.83119 0.81876 0.74345 0.96594 1.17860 0.98779 0.16124 0.46897 0.17342 1.17443 0.81397 0.74362 0.63133 0.85045 0.73034 0.96161 -0.02116 0.07641 0.20511 1.17434 0.81380 0.75345 0.43169 0.89424 0.92886 0.78378 -0.14054 -0.11269 0.17522 1.17431 0.81385 0.75143 0.48092 0.92625 0.89144 0.80950 -0.10256 -0.01958 0.21410 1.17460 0.81385 0.80125 0.24205 0.79307 0.91225 0.74850 0.12086 0.10439 0.16385 1.17437 0.81403 0.75175 0.56040 0.92700 0.91578 0.77450 0.16367 0.10543 0.21161 1.17440 0.81401 0.75554 0.56299 0.92610 0.92582 0.75427 0.13896 0.10346 0.19866 1.17444 0.81414 0.75983 0.52115 0.89767 0.93735 0.75725 -0.02783 0.15167 0.22050 1.17443 0.81416 0.75743 0.52991 0.92533 0.90643 0.76838 0.12068 -0.00938 0.22951 1.17446 0.81438 0.79339 0.11391 0.85096 0.78652 0.85992 0.09739 0.14494 0.04934 1.17439 0.81412 0.76512 0.30804 0.79794 0.82289 0.95003 -0.10162 0.18281 -0.19574 1.17441 0.81408 0.75695 0.38603 0.89929 0.77085 0.90438 -0.12783 0.18795 -0.21791 1.17434 0.81411 0.74637 0.54594 0.92096 0.80366 0.90442 0.14111 0.26359 0.13562 1.17435 0.81407 0.75125 0.55077 0.93487 0.77319 0.91933 0.04897 0.23310 0.14092 1.17440 0.81407 0.75310 0.54032 0.91618 0.77271 0.91968 0.12541 0.24362 0.14277 1.17439 0.81402 0.75078 0.56813 0.91900 0.76738 0.92375 0.04860 0.24500 0.14059 1.17419 0.81433 0.72315 0.73133 0.87121 0.92553 0.93384 0.14859 0.23107 0.25572 0.50064 0.20448 0.49496 0.20419 0.51273 0.22486 0.51057 0.21720 0.51448 0.24854 0.51426 0.24594 0.49843 0.20774 0.51592 0.26933 0.50630 0.18949 0.51656 0.25238 0.51555 0.25438 0.50810 0.26183 0.51142 0.26670 0.50768 0.25948 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 O 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 -0.223525 -0.209096 -0.281070 -0.400018 -0.488455 -0.166112 0.297845 0.060332 0.125322 -0.398549 -0.354210 -0.206186 -0.216876 0.314777 0.482026 0.451786 -0.450110 -0.340820 -0.402281 -0.351669 -0.808967 0.294875 0.300859 0.262407 0.272227 0.236976 0.239796 0.293830 0.214750 0.304209 0.231066 0.230066 0.230069 0.221885 0.232841 0.00000 -4.68147718e-01 1.92605085e+00 -1.88518714e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1899 4.8955 -4.7917 6.9529 -103.7430 -131.0938 -118.0061 22.1646 -3.6692 3.6384 13.8713 -13.4795 -0.3918 22.1646 -3.6692 3.6384 -16.2206 41.8072 -19.0028 5.6421 85.9051 -32.4562 -6.9527 -12.5497 -15.8049 -10.0107 -10888.5021 -1083.8892 -574.9145 204.6566 -212.8741 -11.2817 59.1778 74.5119 88.4546 -2410.1818 -2078.8015 -287.6879 36.2459 -58.1580 -73.7823 0 -952.1101602 9.112E-9 3.05E-5 10.3129758,-10.0217023,-0.2912735,16.4788135,-2.7279395,2.7050456 C01 [X(C16H14N2O3)] -0.4681477 1.9260508 -1.8851871 @ -0.000076315 0.000083977 -0.000010198 -0.000087892 0.000086215 0.000002883 -0.000012998 0.000003404 -0.000007337 -0.000062146 -0.000043495 0.000008112 0.000036559 -0.000024641 -0.000003601 0.000020075 -0.000094069 0.000000033 -0.000013385 0.000044673 0.000016620 -0.000009110 -0.000035813 0.000012781 0.000170787 -0.000088791 -0.000017959 0.000023613 -0.000004982 -0.000004616 -0.000001203 0.000023025 -0.000012787 -0.000012871 -0.000003298 0.000004163 0.000009047 -0.000016791 0.000004940 0.000032257 0.000022324 -0.000017515 -0.000038564 0.000029998 0.000014903 0.000007373 0.000003233 -0.000011909 0.000020001 0.000007805 -0.000013501 -0.000001558 -0.000029353 -0.000000653 -0.000017901 -0.000008703 0.000004554 -0.000007574 0.000010747 0.000009715 0.000015930 0.000000938 -0.000004062 0.000010180 0.000012038 -0.000000782 0.000011287 0.000017124 0.000014922 -0.000004327 -0.000004786 0.000006155 -0.000000602 -0.000008813 0.000004750 0.000008258 -0.000001505 -0.000000814 -0.000003118 0.000006352 0.000002512 -0.000006496 -0.000011675 0.000008445 -0.000002263 0.000008202 0.000000188 0.000006854 0.000010908 -0.000005851 0.000000133 0.000003883 0.000001227 -0.000000760 -0.000002656 -0.000004053 -0.000002275 0.000000878 0.000002550 -0.000005940 0.000006272 0.000000565 -0.000005059 -0.000002626 -0.000004383 268.1827999999999 AuxInfo=1/0/N:21,12,13,10,11,19,20,17,18,16,15,7,8,6,9,14,5,4,2,3,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,19.1,20.1/rA:35OO1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s1s4;s6;s7;s1s2s8;s7;s8;s10;s11s12;s3s4s5;s5;;s15;s15;s16s17;s16s18;s16;s6;s4;s10;s11;s12;s13;s5;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000227972 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C16H14N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 268.1827999999999 0 1 AuxInfo=1/0/N:21,12,13,10,11,19,20,17,18,16,15,7,8,6,9,14,5,4,2,3,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,19.1,20.1/rA:35OO1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s1s4;s6;s7;s1s2s8;s7;s8;s10;s11s12;s3s4s5;s5;;s15;s15;s16s17;s16s18;s16;s6;s4;s10;s11;s12;s13;s5;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8261.inp" -scrdir="/scratch/" chk=000227972-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 000227972 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 16 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 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 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| 0.000217 0.000043 0.138225 0.029154 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.225330e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1478.6407400418 238 560 238 74 74 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 0 268.1827999999999 AuxInfo=1/0/N:21,12,13,10,11,19,20,17,18,16,15,7,8,6,9,14,5,4,2,3,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,19.1,20.1/rA:35OO1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s1s4;s6;s7;s1s2s8;s7;s8;s10;s11s12;s3s4s5;s5;;s15;s15;s16s17;s16s18;s16;s6;s4;s10;s11;s12;s13;s5;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.343254 0.000000 3.712363 6.049218 0.000000 2.440988 4.579922 2.341100 0.000000 4.411328 6.585371 2.363453 2.344257 0.000000 1.531138 3.611219 2.817349 1.431116 3.672537 0.000000 2.391263 3.582244 4.127635 2.493213 4.806658 1.519318 0.000000 2.351955 2.480030 5.203763 3.481539 5.811560 2.395918 1.409522 0.000000 1.426933 1.242999 5.027429 3.479003 5.632560 2.423219 2.370699 1.490790 0.000000 3.777594 4.866235 4.694295 3.237390 5.300232 2.645208 1.406006 2.448947 3.707006 0.000000 3.726032 3.172254 6.517423 4.746967 7.060260 3.741693 2.462058 1.408487 2.612709 2.872766 0.000000 4.742604 5.242191 6.105655 4.551896 6.633634 3.884273 2.418338 2.792069 4.266883 1.417239 2.461491 0.000000 4.725858 4.558501 6.886045 5.168572 7.403064 4.310331 2.809209 2.415660 3.849264 2.471376 1.413625 1.420191 0.000000 3.373784 5.672994 1.264303 1.417715 1.393453 2.471479 3.729727 4.784774 4.638720 4.326179 6.084604 5.716835 6.463002 0.000000 5.695744 7.902430 3.003485 3.724351 1.427764 4.978723 6.154836 7.202093 6.982763 6.564517 8.461495 7.916213 8.763958 2.532673 0.000000 8.440796 10.648607 5.380139 6.568995 4.288268 7.762303 8.958432 10.042333 9.778912 9.267989 11.306714 10.618358 11.556106 5.292233 2.862159 0.000000 6.731408 8.803684 4.399351 4.743209 2.430116 6.099819 7.180602 8.169577 7.946101 7.542940 9.372588 8.823034 9.654168 3.764153 1.418562 2.463303 0.000000 6.237637 8.532983 2.925349 4.452852 2.507564 5.480385 6.733223 7.838443 7.599807 7.116516 9.134373 8.514365 9.420792 3.063623 1.419703 2.477199 2.449482 0.000000 8.024188 10.127363 5.396324 6.073889 3.733228 7.391741 8.508591 9.530638 9.283883 8.828633 10.747966 10.123430 11.005445 4.977032 2.454348 1.417239 1.409926 2.827008 0.000000 7.614582 9.892070 4.285219 5.846070 3.774513 6.889422 8.133581 9.247115 8.988465 8.465845 10.539138 9.853704 10.799292 4.468335 2.441381 1.419043 2.803885 1.409487 2.424840 0.000000 9.921933 12.125534 6.791285 8.082970 5.807143 9.257085 10.458269 11.552947 11.274293 10.736152 12.819219 12.082834 13.050432 6.789604 4.381079 1.518960 3.860524 3.866365 2.561479 2.558335 0.000000 2.113844 4.213296 2.305910 2.049968 3.870533 1.104630 2.214921 3.124010 3.102427 3.092872 4.409785 4.368922 4.898755 2.497487 4.989993 7.611564 6.260635 5.199822 7.444260 6.581006 9.058858 0.000000 2.837587 4.644710 3.256317 1.021665 2.524188 2.111061 2.741012 3.558048 3.621980 3.389427 4.692040 4.545681 5.089863 2.133614 3.944474 6.792247 4.700186 4.926992 6.093863 6.262875 8.308389 2.969754 0.000000 4.333696 5.764637 4.314186 3.201526 4.916618 2.947303 2.184213 3.446420 4.553700 1.094909 3.967672 2.191444 3.465759 4.013200 6.050281 8.619457 7.034306 6.521028 8.246830 7.812468 10.047655 3.187203 3.440846 0.000000 4.232628 3.012563 7.376292 5.596913 7.891247 4.570143 3.450098 2.177277 2.900269 3.967174 1.094591 3.464212 2.198162 6.939404 9.303478 12.159157 10.184240 10.000317 11.570592 11.407212 13.675098 5.236000 5.498881 5.062078 0.000000 5.783829 6.331870 6.759127 5.333498 7.241024 4.804238 3.414164 3.887496 5.361280 2.176565 3.446892 1.095493 2.177743 6.396440 8.447238 11.043210 9.309743 9.017177 10.562353 10.303354 12.469360 5.204725 5.305283 2.519352 4.364173 0.000000 5.758701 5.320302 7.968111 6.242945 8.450209 5.404431 3.904184 3.415008 4.772541 3.455463 2.177735 2.178692 1.095129 7.541695 9.808075 12.589112 10.660884 10.481765 12.012817 11.851869 14.078761 5.975532 6.112092 4.360716 2.538593 2.496090 0.000000 4.479642 6.452847 3.239990 2.456053 1.022324 3.865414 4.832016 5.720931 5.557004 5.328943 6.895095 6.561020 7.249842 2.074297 2.075079 4.773951 2.527717 3.379782 3.934837 4.516298 6.267281 4.323526 2.204540 5.047146 7.680050 7.175941 8.258853 0.000000 6.691512 8.602214 4.910932 4.723399 2.641288 6.132498 7.090934 7.990475 7.789571 7.452917 9.122772 8.646635 9.407831 4.032971 2.185985 3.451840 1.098397 3.447422 2.173277 3.902244 4.733799 6.481077 4.445392 7.026935 9.892871 9.137685 10.375300 2.288563 0.000000 5.768194 8.092586 2.208647 4.181114 2.754683 4.976936 6.255452 7.369526 7.139346 6.661355 8.675696 8.073784 8.972115 2.774522 2.175522 3.466555 3.437035 1.091270 3.918239 2.184198 4.741877 4.508286 4.852573 6.080506 9.546000 8.597665 10.040746 3.755084 4.347991 0.000000 8.855126 10.871254 6.429648 6.905868 4.596948 8.267149 9.328819 10.311818 10.065960 9.626626 11.490434 10.872973 11.736497 5.912539 3.441477 2.178305 2.167472 3.923320 1.096383 3.424306 2.771992 8.403253 6.803227 9.058745 12.290552 11.287394 12.716612 4.611153 2.486848 5.014526 0.000000 8.189416 10.483340 4.707779 6.551474 4.662238 7.457934 8.717357 9.846578 9.581336 9.032367 11.146531 10.427845 11.396376 5.141069 3.428915 2.176043 3.901010 2.160723 3.421973 1.097168 2.758914 7.004280 7.078829 8.349011 12.021691 10.858192 12.451157 5.486958 4.999386 2.499255 4.336364 0.000000 10.422220 12.685623 7.080236 8.498902 6.302460 9.633085 10.775972 11.946565 11.769908 10.938298 13.183990 12.271467 13.320168 7.185329 4.894160 2.181241 4.523171 4.212996 3.312682 2.868243 1.106187 9.360678 8.778666 10.167992 14.087558 12.580444 14.332536 6.834969 5.429511 4.968546 3.569769 2.789870 0.000000 10.508462 12.653518 7.557616 8.617182 6.287958 9.868928 11.026582 12.095756 11.824100 11.288131 13.333447 12.600039 13.554481 7.403850 4.899450 2.180508 4.076924 4.656745 2.669532 3.475481 1.103665 9.772240 8.723571 10.612401 14.175404 12.970383 14.563375 6.592444 4.755299 5.621693 2.419012 3.828620 1.784798 0.000000 10.169906 12.342125 7.089171 8.525942 6.296077 9.624744 10.913831 11.952700 11.556556 11.297136 13.265526 12.674068 13.586667 7.193872 4.888773 2.180427 4.495784 4.231982 3.278762 2.900929 1.106546 9.367121 8.814325 10.658056 14.082944 13.122093 14.638678 6.807045 5.390968 4.995944 3.516090 2.852098 1.778788 1.783903 0.000000 C16H14N2O3 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 0 268.1827999999999 AuxInfo=1/0/N:21,12,13,10,11,19,20,17,18,16,15,7,8,6,9,14,5,4,2,3,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,19.1,20.1/rA:35OO1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s1s4;s6;s7;s1s2s8;s7;s8;s10;s11s12;s3s4s5;s5;;s15;s15;s16s17;s16s18;s16;s6;s4;s10;s11;s12;s13;s5;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9136027 0.1060275 0.1011956 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= 11935 NPrTT= 61908 LenC2= 9548 LenP2D= 30427. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.64D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 223 223 223 223 223 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -951.696018930277 -951.429298719772 0.266720210505 -951.940287035278 -0.510988315506 -952.027053207921 -0.086766172643 -952.090673157100 -0.063619949179 -952.106747810967 -0.016074653867 -952.109623762641 -0.002875951674 -952.109934645913 -0.000310883273 -952.109969162845 -0.000034516932 -952.110105527495 -0.000136364650 -952.110105137678 0.000000389818 -952.110106067847 -0.000000930169 -952.110106126854 -0.000000059007 -952.110106177392 -0.000000050538 -952.110106182127 -0.000000004735 -952.110106182370 -0.000000000243 -952.110106182411 -0.000000000041 -952.110106182420 -0.000000000009 -952.110106182 18 9.475313055804e+02 -5.177250818992e+03 1.798968667187e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477101. IVT= 191800 IEndB= 191800 NGot= 939524096 MDV= 534872836 LenX= 534872836 LenY= 534815751 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= 28441 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= 939523504 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411295887. 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= 28441 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= 1.21D-14 1.00D-09 XBig12= 5.69D+02 1.43D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.21D-14 1.00D-09 XBig12= 1.86D+02 2.93D+00. 105 vectors produced by pass 2 Test12= 1.21D-14 1.00D-09 XBig12= 6.49D-01 8.55D-02. 105 vectors produced by pass 3 Test12= 1.21D-14 1.00D-09 XBig12= 4.42D-04 2.06D-03. 84 vectors produced by pass 4 Test12= 1.21D-14 1.00D-09 XBig12= 9.70D-08 2.41D-05. 16 vectors produced by pass 5 Test12= 1.21D-14 1.00D-09 XBig12= 6.68D-12 1.86D-07. 3 vectors produced by pass 6 Test12= 1.21D-14 1.00D-09 XBig12= 1.19D-15 2.40D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 523 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 321.934 3.181 155.414 13.408 1.578 142.257 502.542 26.304 305.287 39.782 6.607 299.857 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2487.800S Sun Jan 7 06:19:05 2018 -18.80266 -18.76321 -18.74974 -14.05634 -14.04969 -10.04885 -10.03127 -10.01427 -9.95990 -9.94777 -9.94249 -9.93952 -9.93917 -9.93832 -9.93615 -9.91509 -9.91413 -9.90914 -9.90455 -9.90194 -9.89335 -1.00419 -0.98086 -0.94213 -0.88371 -0.86081 -0.81248 -0.77790 -0.72678 -0.71561 -0.70389 -0.67960 -0.66301 -0.62516 -0.59907 -0.58319 -0.57007 -0.56559 -0.53950 -0.53094 -0.52066 -0.50064 -0.47574 -0.46479 -0.44806 -0.44028 -0.42233 -0.41704 -0.41406 -0.40886 -0.40113 -0.38743 -0.38364 -0.37912 -0.37547 -0.37315 -0.36549 -0.34816 -0.34620 -0.34084 -0.33681 -0.33086 -0.31854 -0.31714 -0.30218 -0.27421 -0.26577 -0.25941 -0.25659 -0.24414 -0.23083 -0.22902 -0.22749 -0.19522 -0.09714 -0.07041 -0.04682 -0.04093 -0.00896 -0.00132 0.01669 0.05034 0.06998 0.07998 0.08432 0.08891 0.09805 0.10019 0.10714 0.10758 0.12014 0.12785 0.13161 0.13416 0.13781 0.14926 0.15417 0.15948 0.16699 0.17842 0.18020 0.18446 0.18808 0.19902 0.20788 0.21921 0.22334 0.23900 0.24067 0.24527 0.24613 0.25319 0.25905 0.26424 0.26949 0.27502 0.28070 0.28878 0.29410 0.30138 0.30351 0.30963 0.31227 0.32219 0.32725 0.33530 0.33803 0.34350 0.34636 0.35766 0.35933 0.36433 0.37046 0.37439 0.37659 0.38563 0.39366 0.39777 0.39970 0.40619 0.41201 0.41352 0.41714 0.42496 0.43044 0.43112 0.43877 0.45440 0.46206 0.47690 0.48390 0.49112 0.49798 0.51326 0.51503 0.52811 0.54863 0.55808 0.59472 0.59742 0.61148 0.61763 0.62774 0.62869 0.63958 0.65474 0.66200 0.66561 0.70616 0.71628 0.73588 0.74518 0.75739 0.77536 0.78420 0.79557 0.80615 0.81456 0.83399 0.85788 0.86425 0.87576 0.88832 0.89519 0.90986 0.92293 0.93040 0.93981 0.96126 0.97429 0.98038 1.00254 1.01214 1.03846 1.04882 1.05881 1.06420 1.09527 1.10259 1.10506 1.11438 1.15639 1.16940 1.19746 1.20227 1.21360 1.26115 1.28451 1.31435 1.36787 1.41740 1.43451 1.43734 1.48250 1.67416 1.69611 1.74996 22.25908 22.31140 22.39173 22.46638 22.52554 22.54194 22.55268 22.57255 22.57591 22.61095 22.65103 22.65433 22.67214 22.70310 22.76822 22.77956 31.45266 31.49826 41.51182 41.53573 41.55068 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 O 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 -0.223491 -0.209093 -0.281182 -0.400044 -0.488601 -0.166315 0.297845 0.060516 0.125262 -0.398606 -0.354269 -0.206192 -0.216865 0.315052 0.482406 0.451870 -0.450173 -0.341075 -0.402345 -0.351776 -0.808945 0.294959 0.300852 0.262419 0.272230 0.236992 0.239789 0.293846 0.214779 0.304243 0.231070 0.230067 0.230067 0.221878 0.232829 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O N N C C C C C C C C C C C C C C C C -0.223491 -0.209093 -0.281182 -0.099191 -0.194755 0.128645 0.297845 0.060516 0.125262 -0.136187 -0.082038 0.030799 0.022924 0.315052 0.482406 0.451870 -0.235393 -0.036832 -0.171275 -0.121709 -0.124171 0.00000 -3.91564294e-01 -2.37299220e+00 1.30302156e+00 3.21933630e+02 3.18052550e+00 1.55413664e+02 1.34084005e+01 1.57828181e+00 1.42256700e+02 -8.6387 -2.4377 -0.0009 -0.0008 0.0005 4.3514 16.3407 25.2606 27.3291 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 15.4627 25.0646 27.2444 40.5274 68.3423 76.6679 100.0962 138.3027 149.7039 164.5562 192.6606 227.4747 269.7890 298.2333 311.6620 330.6141 373.2472 406.8829 408.0646 422.7753 443.5015 488.3851 507.3897 521.0825 553.6842 568.7158 595.3481 622.3599 633.0703 665.6646 666.8230 703.9165 713.0495 715.7716 744.4705 758.6116 780.7944 789.0406 816.4429 817.9535 840.2268 852.6559 880.7352 903.5642 939.4101 971.6120 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