Gaussian 09 GINC-KIMIK2106 CBGUSER 000152672 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 216.1545999999999 0 1 AuxInfo=1/0/N:12,8,6,16,17,14,15,7,9,10,11,13,2,3,5,4,1/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.2,17.1/rA:33O1NNNN2CCCC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s2s6;s6;s3;s5s9;s3s4s5;s8;s1s2s4;s9;s10;s14;s15s16;s6;s6;s7;s7;s8;s8;s2;s3;s12;s12;s12;s4;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23365.inp" -scrdir="/scratch/" chk=000152672.chk nprocshared=8 mem=21GB #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 000152672 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 6 7 7 8 8 8 9 9 10 12 12 12 14 14 15 15 16 16 17 13 7 13 24 9 11 25 11 13 29 10 11 7 8 18 19 20 21 12 22 23 10 14 15 26 27 28 16 30 17 31 17 32 33 1.2284 1.4368 1.4041 1.0153 1.3713 1.3543 1.0114 1.3964 1.3973 1.0159 1.3759 1.2986 1.5251 1.5303 1.097 1.0967 1.0953 1.0953 1.5208 1.0962 1.0958 1.3922 1.3953 1.4052 1.0946 1.0945 1.0947 1.3989 1.084 1.4005 1.0853 1.3967 1.0873 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 13 9 9 11 11 11 13 10 7 7 7 8 8 18 2 2 2 6 6 20 6 6 6 12 12 22 3 3 10 5 5 9 3 3 4 8 8 8 26 26 27 1 1 2 9 9 16 10 10 17 14 14 17 15 15 16 2 2 2 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 13 24 24 11 25 25 13 29 29 11 8 18 19 18 19 19 6 20 21 20 21 21 12 22 23 22 23 23 10 14 14 9 15 15 4 5 5 26 27 28 27 28 28 2 4 4 16 30 30 17 31 31 17 32 32 16 33 33 123.259 118.28 118.46 106.8307 125.9073 127.262 126.3705 115.2571 118.3725 104.1353 112.5957 109.6586 108.6622 109.2943 109.4466 107.0263 112.4282 107.3303 109.1377 110.4124 109.6118 107.7878 111.4172 109.8276 110.3759 109.1099 108.7321 107.2742 104.3897 132.2826 123.3277 110.834 130.0023 119.1637 119.4163 113.8102 126.7734 110.9882 110.2583 111.0123 108.0904 108.3136 108.0721 122.5412 127.1412 110.3176 116.7391 121.8672 121.3937 118.4956 121.0542 120.4503 121.2547 119.3193 119.426 121.0192 119.4213 119.5595 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 24 24 24 7 7 24 24 11 11 25 25 9 9 25 25 13 13 29 29 11 11 29 29 11 11 10 10 8 8 8 18 18 18 19 19 19 7 7 7 18 18 18 19 19 19 6 6 6 22 22 22 23 23 23 3 3 14 14 3 3 10 10 5 5 9 9 9 9 30 30 10 10 31 31 14 14 32 32 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 7 7 7 7 7 7 13 13 13 13 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 10 10 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 6 20 21 6 20 21 1 4 1 4 10 14 10 14 4 5 4 5 3 5 3 5 1 2 1 2 9 15 3 4 2 20 21 2 20 21 2 20 21 12 22 23 12 22 23 12 22 23 26 27 28 26 27 28 26 27 28 5 15 5 15 16 30 16 30 17 31 17 31 17 32 17 32 16 33 16 33 15 33 15 33 90.0019 -148.3935 -31.8404 -89.6246 31.9799 148.533 0.0411 -179.9935 179.6671 -0.3676 -0.0116 179.982 179.9894 -0.017 179.9436 0.0197 -0.0575 -179.9814 -0.0082 179.9049 -179.9802 -0.0671 0.0136 -179.9497 179.9849 0.0216 0.0101 -179.9932 -0.0183 -179.9355 61.1268 -58.7044 -177.3007 -60.7921 179.3767 60.7804 -177.4616 62.7071 -55.8892 177.5359 56.5213 -61.5551 -60.3393 178.6461 60.5698 56.5719 -64.4427 177.481 60.2681 -179.9894 -60.2543 -178.2988 -58.5563 61.1788 -61.5979 58.1446 177.8797 0.0011 -179.996 -179.9932 0.0097 -179.9979 0.0052 -0.0053 179.9978 179.9974 -0.0046 -0.006 179.9919 -0.0025 -179.9934 179.9944 0.0035 -0.0014 -179.9967 -179.9994 0.0054 0.0058 -179.9989 179.9967 -0.008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 183 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 46158 LenC2= 7646 LenP2D= 24742. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 6.52D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.00210 0.00350 0.00396 0.00499 0.01242 0.01577 0.01723 0.01833 0.01895 0.02042 0.02055 0.02077 0.02104 0.02113 0.02119 0.02123 0.02140 0.02159 0.02333 0.03376 0.03542 0.03602 0.04623 0.04857 0.04884 0.05237 0.05472 0.05535 0.05641 0.08335 0.08640 0.09419 0.11356 0.11981 0.12456 0.13131 0.15618 0.15753 0.15948 0.15999 0.16003 0.16012 0.16023 0.16069 0.16202 0.21206 0.21808 0.22020 0.22239 0.22580 0.22732 0.23639 0.24201 0.24626 0.24855 0.25295 0.29683 0.30405 0.30601 0.31398 0.33966 0.34041 0.34070 0.34135 0.34182 0.34252 0.34285 0.34397 0.34608 0.35117 0.35153 0.35372 0.35468 0.36032 0.39009 0.40006 0.41742 0.43337 0.44700 0.44989 0.45198 0.45383 0.45721 0.45894 0.46156 0.46504 0.50206 0.52153 0.53198 0.56494 0.65912 0.83219 RFO step: Lambda=-7.35476593D-09. 1 2 3 0.00193277 0.00000142 0.00000000 0.00000063 0.00000002 0.00000002 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 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 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 2.41142 2.78598 2.61613 1.92865 2.65627 2.62665 1.93860 2.64385 2.65760 1.93116 2.67819 2.54029 2.92137 2.92243 2.09285 2.09581 2.09481 2.08440 2.91814 2.09732 2.09757 2.72245 2.66075 2.66903 2.08993 2.08838 2.09013 2.67120 2.06903 2.66834 2.06771 2.69227 2.07049 2.07046 2.12260 2.06273 2.09731 1.85905 2.29908 2.12506 2.17268 1.98311 2.12734 1.81210 1.99239 1.90366 1.88064 1.91748 1.90201 1.86297 1.98077 1.90058 1.85222 1.91747 1.92498 1.88454 1.96413 1.90662 1.91647 1.91128 1.90042 1.86212 1.83225 2.31351 2.13742 1.92620 2.26524 2.09175 2.14525 1.99518 2.14275 1.93676 1.94630 1.93471 1.88231 1.87877 1.88236 2.15325 2.12827 2.00165 2.03811 2.13081 2.11427 2.05909 2.10066 2.12344 2.11998 2.08157 2.08164 2.12002 2.08468 2.07849 1.93713 -2.20443 -0.17969 -1.16896 0.97266 2.99740 0.01519 -3.13068 3.12059 -0.02528 0.00001 -3.14031 3.13929 -0.00103 -3.14133 -0.00031 0.00229 -3.13987 -0.00278 3.13943 -3.13400 0.00820 0.00154 -3.13584 3.13194 -0.00543 -0.00043 3.13984 0.00046 3.14149 1.11909 -1.01318 -3.08857 -1.03296 3.11795 1.04256 -3.04901 1.10190 -0.97349 3.08513 0.95834 -1.07815 -1.05350 3.10290 1.06641 0.98193 -1.14485 3.10183 1.04413 -3.14015 -1.04259 -3.11492 -1.01601 1.08155 -1.08489 1.01401 3.11158 0.00026 -3.14016 3.14075 0.00033 3.13979 -0.00127 -0.00035 -3.14140 -3.14031 0.00101 -0.00015 3.14118 0.00021 -3.14125 3.14127 -0.00019 0.00003 3.14147 -3.14130 0.00015 -0.00006 -3.14151 3.14140 -0.00004 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 -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 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00001 0.00000 0.00000 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 0.00000 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 -0.00002 0.00004 0.00000 0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00001 -0.00004 0.00004 0.00001 0.00001 -0.00002 0.00001 0.00006 -0.00004 0.00000 -0.00002 0.00001 -0.00001 0.00015 -0.00004 -0.00013 0.00005 -0.00012 0.00007 -0.00002 0.00003 -0.00003 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00001 0.00003 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00206 -0.00191 -0.00191 -0.00120 -0.00106 -0.00106 0.00009 0.00003 -0.00077 -0.00084 -0.00001 -0.00002 -0.00007 -0.00009 0.00008 0.00001 0.00013 0.00007 0.00000 0.00007 0.00007 0.00014 -0.00030 -0.00023 -0.00038 -0.00031 0.00000 -0.00001 -0.00001 -0.00007 0.00007 -0.00003 -0.00007 0.00008 -0.00002 -0.00006 0.00012 0.00002 -0.00003 0.00055 0.00053 0.00051 0.00053 0.00051 0.00049 0.00051 0.00049 0.00047 0.00001 0.00001 0.00002 0.00005 0.00005 0.00006 0.00007 0.00007 0.00008 0.00000 0.00002 0.00002 0.00003 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00002 -0.00003 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00003 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00003 -0.00016 -0.00017 -0.00015 -0.00001 0.00002 0.00017 0.00021 0.00007 0.00004 0.00011 0.00008 -0.00002 -0.00001 -0.00005 -0.00005 -0.00001 -0.00001 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0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00204 -0.00190 -0.00189 -0.00136 -0.00123 -0.00121 0.00008 0.00005 -0.00060 -0.00064 0.00006 0.00001 0.00004 -0.00001 0.00006 0.00000 0.00008 0.00002 -0.00001 0.00006 0.00002 0.00008 -0.00025 -0.00022 -0.00028 -0.00025 0.00009 0.00000 -0.00006 -0.00012 0.00008 -0.00001 -0.00006 0.00010 0.00002 -0.00004 0.00013 0.00004 -0.00001 0.00063 0.00062 0.00060 0.00062 0.00061 0.00060 0.00059 0.00058 0.00057 0.00003 0.00003 0.00004 0.00007 0.00007 0.00007 0.00010 0.00010 0.00011 -0.00009 -0.00001 -0.00006 0.00003 0.00004 0.00001 -0.00001 -0.00004 0.00008 0.00004 -0.00002 -0.00006 -0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00001 0.00004 0.00003 0.00002 0.00003 0.00003 0.00004 2.41140 2.78596 2.61618 1.92865 2.65628 2.62667 1.93858 2.64384 2.65759 1.93116 2.67820 2.54028 2.92138 2.92244 2.09286 2.09582 2.09479 2.08440 2.91814 2.09733 2.09756 2.72246 2.66075 2.66903 2.08993 2.08838 2.09013 2.67120 2.06904 2.66834 2.06771 2.69227 2.07049 2.07047 2.12259 2.06276 2.09727 1.85905 2.29903 2.12510 2.17269 1.98311 2.12734 1.81212 1.99246 1.90365 1.88062 1.91744 1.90203 1.86296 1.98094 1.90053 1.85210 1.91751 1.92485 1.88463 1.96411 1.90666 1.91642 1.91128 1.90044 1.86214 1.83226 2.31350 2.13742 1.92619 2.26525 2.09175 2.14527 1.99517 2.14275 1.93674 1.94629 1.93471 1.88234 1.87877 1.88237 2.15327 2.12825 2.00165 2.03811 2.13081 2.11427 2.05909 2.10066 2.12344 2.11998 2.08157 2.08163 2.12002 2.08468 2.07848 1.93509 -2.20633 -0.18158 -1.17033 0.97143 2.99619 0.01528 -3.13063 3.11999 -0.02591 0.00007 -3.14030 3.13933 -0.00104 -3.14127 -0.00030 0.00237 -3.13985 -0.00279 3.13948 -3.13398 0.00829 0.00129 -3.13605 3.13167 -0.00568 -0.00034 3.13984 0.00040 3.14137 1.11917 -1.01319 -3.08863 -1.03286 3.11796 1.04252 -3.04888 1.10194 -0.97350 3.08576 0.95896 -1.07755 -1.05288 3.10351 1.06700 0.98252 -1.14427 3.10240 1.04416 -3.14012 -1.04255 -3.11485 -1.01595 1.08162 -1.08479 1.01411 3.11168 0.00017 -3.14017 3.14069 0.00035 3.13983 -0.00126 -0.00036 -3.14145 -3.14024 0.00105 -0.00017 3.14111 0.00020 -3.14128 3.14130 -0.00018 0.00003 3.14146 -3.14126 0.00018 -0.00004 -3.14148 3.14144 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.007202 0.001933 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.761631e-08 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 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 6 7 7 8 8 8 9 9 10 12 12 12 14 14 15 15 16 16 17 13 7 13 24 9 11 25 11 13 29 10 11 7 8 18 19 20 21 12 22 23 10 14 15 26 27 28 16 30 17 31 17 32 33 1.2761 1.4743 1.3844 1.0206 1.4056 1.39 1.0259 1.3991 1.4063 1.0219 1.4172 1.3443 1.5459 1.5465 1.1075 1.1091 1.1085 1.103 1.5442 1.1099 1.11 1.4407 1.408 1.4124 1.1059 1.1051 1.106 1.4135 1.0949 1.412 1.0942 1.4247 1.0957 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 13 9 9 11 11 11 13 10 7 7 7 8 8 18 2 2 2 6 6 20 6 6 6 12 12 22 3 3 10 5 5 9 3 3 4 8 8 8 26 26 27 1 1 2 9 9 16 10 10 17 14 14 17 15 15 16 2 2 2 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 13 24 24 11 25 25 13 29 29 11 8 18 19 18 19 19 6 20 21 20 21 21 12 22 23 22 23 23 10 14 14 9 15 15 4 5 5 26 27 28 27 28 28 2 4 4 16 30 30 17 31 31 17 32 32 16 33 33 121.6159 118.1855 120.1673 106.5157 131.7274 121.7568 124.4855 113.624 121.8878 103.8258 114.1557 109.0719 107.7526 109.8638 108.9772 106.7402 113.4897 108.8951 106.1245 109.863 110.2934 107.9764 112.5364 109.2413 109.8059 109.5081 108.8862 106.6919 104.9804 132.5542 122.4653 110.3628 129.7888 119.8483 122.914 114.3152 122.7708 110.9684 111.5149 110.8504 107.8487 107.6454 107.8515 123.3724 121.941 114.6861 116.7751 122.0862 121.1387 117.9771 120.3589 121.664 121.466 119.2649 119.269 121.4681 119.4433 119.0886 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 24 24 24 7 7 24 24 11 11 25 25 9 9 25 25 13 13 29 29 11 11 29 29 11 11 10 10 8 8 8 18 18 18 19 19 19 7 7 7 18 18 18 19 19 19 6 6 6 22 22 22 23 23 23 3 3 14 14 3 3 10 10 5 5 9 9 9 9 30 30 10 10 31 31 14 14 32 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 7 7 7 7 7 7 13 13 13 13 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 10 10 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 6 20 21 6 20 21 1 4 1 4 10 14 10 14 4 5 4 5 3 5 3 5 1 2 1 2 9 15 3 4 2 20 21 2 20 21 2 20 21 12 22 23 12 22 23 12 22 23 26 27 28 26 27 28 26 27 28 5 15 5 15 16 30 16 30 17 31 17 31 17 32 17 32 16 33 16 33 15 33 15 110.9894 -126.3045 -10.2955 -66.9765 55.7295 171.7386 0.8706 -179.3747 178.7969 -1.4484 0.0006 -179.9265 179.8681 -0.059 -179.9852 -0.0175 0.1311 -179.9012 -0.1591 179.8759 -179.5649 0.4701 0.0884 -179.6702 179.4472 -0.3114 -0.0248 179.8994 0.0261 179.9939 64.1193 -58.051 -176.9622 -59.1845 178.6452 59.7341 -174.6956 63.1341 -55.7771 176.7647 54.9091 -61.7737 -60.3611 177.7833 61.1005 56.2604 -65.5952 177.722 59.8242 -179.9175 -59.7358 -178.4717 -58.2134 61.9684 -62.1598 58.0985 178.2802 0.0151 -179.9177 179.9515 0.0186 179.8966 -0.0725 -0.0199 -179.9891 -179.9267 0.058 -0.0087 179.9761 0.0123 -179.9803 179.9817 -0.0108 0.0014 179.9931 -179.9831 0.0086 -0.0034 -179.9951 179.9892 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 216.1545999999999 AuxInfo=1/0/N:12,8,6,16,17,14,15,7,9,10,11,13,2,3,5,4,1/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.2,17.1/rA:33O1NNNN2CCCC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s2s6;s6;s3;s5s9;s3s4s5;s8;s1s2s4;s9;s10;s14;s15s16;s6;s6;s7;s7;s8;s8;s2;s3;s12;s12;s12;s4;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.310045 0.000000 2.778742 4.262642 0.000000 2.352536 2.299282 2.375223 0.000000 4.268499 4.700697 2.222714 2.409897 0.000000 3.532249 2.462157 6.004247 4.467174 6.794515 0.000000 2.857694 1.436766 5.351871 3.671117 6.080481 1.525097 0.000000 4.572399 3.004971 6.656869 4.829255 7.014287 1.530251 2.541848 0.000000 4.132342 5.579799 1.371313 3.512184 2.278993 7.341969 6.714351 7.923773 0.000000 4.828279 5.758509 2.183451 3.481404 1.375929 7.728403 7.057692 8.081231 1.392151 0.000000 2.970670 3.649588 1.354271 1.396415 1.298621 5.680322 4.955054 6.084891 2.188605 2.110053 0.000000 5.635240 4.418477 7.654297 6.046387 8.089356 2.520726 3.886827 1.520792 8.867026 9.074621 7.185475 0.000000 1.228434 1.404137 2.890709 1.397337 3.701824 3.338094 2.499740 4.048465 4.235605 4.574810 2.493339 5.280034 0.000000 5.059088 6.785491 2.530244 4.843205 3.608899 8.378388 7.808550 9.063719 1.395335 2.453485 3.567094 9.921642 5.398689 0.000000 6.222127 7.125905 3.517849 4.832195 2.520627 9.103437 8.447382 9.388531 2.412328 1.405216 3.492381 10.341747 5.973302 2.844215 0.000000 6.384084 7.957938 3.716415 5.864874 4.150741 9.643720 9.065478 10.227478 2.379133 2.790945 4.496541 11.074798 6.604130 1.398883 2.434797 0.000000 6.872161 8.104876 4.094065 5.862594 3.737575 9.963274 9.344607 10.372474 2.751839 2.411215 4.469838 11.263984 6.844869 2.436192 1.400522 1.396685 0.000000 3.092061 2.730725 5.473082 4.290753 6.478939 1.096992 2.157538 2.157406 6.771908 7.274780 5.328376 2.760175 3.149490 7.713053 8.636869 8.992257 9.397628 0.000000 4.273530 3.387776 6.897728 5.472938 7.822532 1.096660 2.144516 2.159109 8.247275 8.717340 6.670454 2.732506 4.258346 9.215919 10.104270 10.521149 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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 1.13241 0.85931 0.96639 0.84013 1.28502 1.05278 1.08493 0.43430 0.22930 0.38380 1.15909 0.83125 0.81919 0.69306 0.96094 0.98896 1.18387 0.13382 0.17458 0.46231 1.15904 0.83111 0.83101 0.70610 1.00818 1.02679 1.13807 0.14852 0.18896 0.40763 1.15903 0.83126 0.82064 0.70684 0.97215 1.00691 1.18078 0.15161 0.15172 0.44736 1.15959 0.83045 0.87438 0.71897 0.91193 1.11579 0.95669 -0.09705 0.28026 0.29257 1.17427 0.81423 0.72895 0.58738 0.91317 0.88144 0.88269 0.15173 0.10195 0.10180 1.17425 0.81425 0.73340 0.61761 0.82298 0.91873 0.92281 0.08253 0.19899 0.13379 1.17426 0.81429 0.72684 0.58278 0.90727 0.88036 0.88883 0.16323 0.12543 0.10532 1.17423 0.81390 0.76345 0.26010 0.83683 0.94746 0.86067 -0.08430 -0.01758 0.16836 1.17424 0.81392 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-7.6097 -3.4081 30.9503 6.4007 15.1052 23.6985 -1.9338 9.1643 0.8729 1.1513 1.6126 -0.9722 -7703.6654 -653.7459 -523.7420 -88.9536 -208.9852 9.7796 -13.5148 -44.5925 -4.3013 -1418.7065 -1506.3035 -192.1040 -44.5494 -40.5273 6.5133 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 0 216.1545999999999 AuxInfo=1/0/N:12,8,6,16,17,14,15,7,9,10,11,13,2,3,5,4,1/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.2,17.1/rA:33O1NNNN2CCCC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s2s6;s6;s3;s5s9;s3s4s5;s8;s1s2s4;s9;s10;s14;s15s16;s6;s6;s7;s7;s8;s8;s2;s3;s12;s12;s12;s4;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.342739 0.000000 2.702786 4.321657 0.000000 2.346269 2.349601 2.450048 0.000000 4.217356 4.753745 2.297334 2.408403 0.000000 3.881030 2.525907 6.300186 4.664745 7.007452 0.000000 2.865531 1.474277 5.359902 3.734992 6.138007 1.545921 0.000000 5.029938 3.131553 7.177282 5.180786 7.435066 1.546483 2.595794 0.000000 4.096864 5.665343 1.405639 3.586441 2.346268 7.670957 6.756898 8.493413 0.000000 4.804118 5.848942 2.257924 3.531334 1.417238 8.020963 7.133340 8.605699 1.440658 0.000000 2.874449 3.677394 1.389961 1.399065 1.344263 5.891384 4.968077 6.505446 2.240234 2.173972 0.000000 6.239503 4.565726 8.344294 6.464933 8.613601 2.570365 3.964777 1.544212 9.625198 9.748645 7.720549 0.000000 1.276066 1.384398 2.950621 1.406342 3.712890 3.539553 2.495979 4.358140 4.316651 4.639339 2.482588 5.674663 0.000000 5.063950 6.893380 2.575898 4.941075 3.683399 8.761654 7.862929 9.696044 1.408007 2.497136 3.632484 10.782608 5.515672 0.000000 6.207504 7.220079 3.599470 4.880498 2.562307 9.397382 8.531101 9.921347 2.468962 1.412390 3.563288 11.031634 6.041069 2.899653 0.000000 6.391205 8.067987 3.775002 5.952132 4.217880 10.020258 9.132226 10.862079 2.402867 2.818505 4.567367 11.937806 6.714674 1.413539 2.474639 0.000000 6.868412 8.206706 4.165821 5.927102 3.787872 10.298900 9.421809 10.961065 2.791821 2.420704 4.540154 12.048555 6.932826 2.475934 1.412023 1.424685 0.000000 3.643273 2.775052 5.898390 4.503665 6.705047 1.107490 2.176069 2.186791 7.221478 7.625058 5.589631 2.823700 3.438986 8.254361 8.979550 9.503206 9.820494 0.000000 4.514273 3.449239 7.085107 5.628582 7.985159 1.109056 2.159957 2.176492 8.471762 8.935494 6.811071 2.778044 4.397053 9.480962 10.328291 10.789139 11.164292 1.778793 0.000000 3.674941 2.112059 6.094549 4.363236 6.741347 2.187060 1.108525 2.837477 7.473698 7.788133 5.632949 4.254233 3.240741 8.596888 9.167662 9.846513 10.095827 3.095667 2.513607 0.000000 2.360054 2.072048 5.039931 3.907783 6.213966 2.188452 1.103016 3.540811 6.441743 7.029978 4.937640 4.754053 2.517185 7.411391 8.441949 8.746444 9.193430 2.513971 2.468695 1.788909 0.000000 5.513337 3.444430 7.716136 5.615739 7.904573 2.180513 2.804378 1.109854 9.047756 9.123619 6.994240 2.181973 4.795629 10.277367 10.440486 11.443884 11.515671 3.098646 2.540831 2.592134 3.802967 0.000000 4.877040 2.837833 6.696341 4.551048 6.666512 2.187908 2.866345 1.109985 7.941313 7.899095 5.869732 2.174005 3.996782 9.206978 9.161369 10.289668 10.269131 2.531614 3.097181 3.214319 3.875001 1.780875 0.000000 3.248124 1.020598 4.821820 2.516046 4.770436 2.905098 2.153250 2.980144 6.071948 6.016811 3.915026 4.430524 2.092423 7.384966 7.319641 8.457052 8.428612 3.244966 3.905761 2.491455 2.989710 3.187869 2.411783 0.000000 2.015113 4.048811 1.025862 2.707034 3.250525 5.797052 4.851648 6.847783 2.224355 3.272570 2.117861 7.996098 2.680076 3.052760 4.581134 4.402374 5.011051 5.389071 6.470669 5.619604 4.360060 7.391541 6.516187 4.735833 0.000000 6.153320 4.759636 8.104812 6.404789 8.423671 2.835207 4.297498 2.197725 9.330128 9.482001 7.549686 1.105944 5.669269 10.434560 10.733191 11.566279 11.699269 2.638221 3.132457 4.826633 4.963188 3.108009 2.538324 4.706037 7.765805 0.000000 7.095425 5.233567 9.062297 7.034359 9.089584 3.535159 4.790858 2.203998 10.304046 10.295094 8.311849 1.105121 6.395776 11.515897 11.528650 12.612450 12.617641 3.836461 3.798090 4.953423 5.680302 2.530086 2.519789 4.902041 8.803574 1.787072 0.000000 6.676897 5.150648 8.974392 7.207808 9.441724 2.832747 4.261883 2.196309 10.297071 10.532325 8.461620 1.106049 6.265569 11.399273 11.852196 12.613271 12.816216 3.190383 2.585262 4.441082 4.913499 2.544732 3.101364 5.152385 8.522263 1.785509 1.787189 0.000000 3.267371 2.554353 3.316098 1.021926 2.543631 4.859382 4.028114 5.067272 4.268221 3.885801 2.036566 6.349296 2.130852 5.667198 5.105341 6.534608 6.302519 4.798168 5.892768 4.525494 4.443430 5.429859 4.283390 2.291881 3.701160 6.353075 6.770042 7.182868 0.000000 5.021732 7.088291 2.942195 5.392191 4.540841 8.769195 7.884739 9.841125 2.195232 3.496697 4.219112 10.896282 5.707695 1.094886 3.994524 2.190319 3.471216 8.240000 9.383530 8.635180 7.295995 10.433608 9.464653 7.705273 3.054164 10.535674 11.705941 11.423287 6.232555 0.000000 6.908290 7.627662 4.437309 5.284407 2.876034 9.847045 9.012023 10.217185 3.465217 2.180421 4.105021 11.315047 6.565748 3.993831 1.094184 3.472875 2.193882 9.468478 10.830476 9.600481 9.040999 10.703398 9.376027 7.584429 5.452889 11.039755 11.717461 12.195336 5.301640 5.088705 0.000000 7.232152 9.034867 4.714605 6.983806 5.312907 10.912051 10.032601 11.818203 3.401607 3.913877 5.613709 12.868950 7.664906 2.170892 3.455802 1.095658 2.180950 10.365800 11.633122 10.756123 9.574670 12.415055 11.283810 9.473339 5.218348 12.468563 13.576696 13.510218 7.603666 2.515398 4.365661 0.000000 7.961966 9.252133 5.259876 6.947560 4.712872 11.358200 10.491946 11.978371 3.887188 3.416891 5.575903 13.049615 7.998663 3.455898 2.171453 2.178969 1.095643 10.872195 12.238132 11.154492 10.282527 12.532017 11.252324 9.430140 6.104686 12.685074 13.586465 13.841714 7.253888 4.360817 2.525080 2.493024 0.000000 1.6218651 0.1502618 0.1441358 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= 192 192 192 192 192 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 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= 9045 NPrTT= 46158 LenC2= 7508 LenP2D= 24205. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 7.05D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 191 191 191 191 191 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -759.745489885639 -759.692938952463 0.052550933175 -760.041255649331 -0.348316696867 -760.049696739899 -0.008441090568 -760.142034411998 -0.092337672099 -760.148817298214 -0.006782886215 -760.149815142429 -0.000997844216 -760.149896170777 -0.000081028347 -760.149917908708 -0.000021737931 -760.149934459263 -0.000016550555 -760.149934551275 -0.000000092012 -760.149934725762 -0.000000174487 -760.149934805166 -0.000000079403 -760.149934816243 -0.000000011078 -760.149934817024 -0.000000000781 -760.149934817056 -0.000000000032 -760.149934817088 -0.000000000032 -760.149934817 17 7.576536484053e+02 -4.038045478816e+03 1.386679238065e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214523224. IVT= 143856 IEndB= 143856 NGot= 2818572288 MDV= 2608231677 LenX= 2608231677 LenY= 2608190432 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.58987296e+00 -1.49257807e-01 2.71272204e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.016757163 0.050626740 -0.018798014 0.024881234 -0.006772777 0.002236209 -0.003664461 0.036988780 -0.010996325 0.009568649 -0.009284267 0.000721278 0.001824135 -0.047720569 0.014645824 -0.002479161 -0.002785766 -0.000437454 -0.006356030 0.009517429 -0.000331091 -0.000939230 0.003838772 -0.001426186 0.011460965 0.023820280 -0.009893946 0.037560725 -0.024744331 0.000302784 -0.051340425 0.014760755 0.005759989 -0.002705285 -0.004543987 -0.002809141 -0.032955934 -0.049490473 0.021442099 -0.000550334 0.005917166 -0.001767924 0.002660699 -0.007455113 0.001852095 0.003182041 0.016307242 -0.005767110 0.004933177 -0.014462165 0.003601556 0.004212003 0.003338371 -0.003718376 -0.006312989 0.004772302 -0.000336542 -0.006466273 -0.000412333 0.005307262 0.002927942 0.005406510 0.001796016 -0.003967953 -0.003045872 0.007419798 0.006816275 -0.004013859 0.000873733 -0.001926668 -0.003495083 0.001049713 -0.011678261 0.004473674 0.001027204 0.003073526 0.002491312 -0.005955960 -0.003389759 -0.006088156 -0.003809941 -0.005845201 0.004139390 -0.000725554 0.002808533 -0.004650765 0.001111359 -0.001050116 0.007216549 -0.002074338 -0.000422816 -0.006175123 0.002037371 0.004057768 0.003664617 -0.001958365 0.005326064 -0.002139251 -0.000378023 0.051340425 0.014035314 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -760.168319227284 -760.168380607672 -0.000061380388 -760.168506013241 -0.000125405568 -760.168505997165 0.000000016076 -760.168506374488 -0.000000377323 -760.168506438575 -0.000000064087 -760.168506465465 -0.000000026890 -760.168506467648 -0.000000002183 -760.168506467758 -0.000000000110 -760.168506467767 -0.000000000009 -760.168506467770 -0.000000000003 -760.168506468 11 7.564583289192e+02 -3.990965203359e+03 1.363950224061e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214523224. IVT= 143856 IEndB= 143856 NGot= 2818572288 MDV= 2608231677 LenX= 2608231677 LenY= 2608190432 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= 20503 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.749334 -14.057950 -14.042573 -14.040125 -13.981750 -10.049821 -10.002750 -9.943362 -9.936633 -9.920888 -9.907583 -9.905318 -9.902482 -9.895816 -9.894030 -9.892914 -9.892664 -0.982419 -0.938389 -0.875476 -0.852145 -0.801248 -0.756562 -0.729806 -0.680411 -0.666109 -0.655208 -0.608742 -0.575544 -0.566464 -0.554119 -0.547666 -0.529293 -0.520091 -0.490074 -0.466600 -0.446396 -0.434822 -0.422064 -0.412351 -0.397264 -0.390617 -0.387413 -0.382036 -0.377425 -0.374959 -0.369206 -0.349677 -0.332367 -0.315954 -0.314236 -0.305541 -0.304467 -0.296980 -0.295594 -0.271822 -0.251787 -0.238288 -0.230683 -0.220716 -0.194874 -0.182665 -0.043857 -0.012865 -0.004354 0.019747 0.037870 0.069115 0.076652 0.087587 0.094726 0.103745 0.112437 0.118978 0.123536 0.125071 0.130286 0.138536 0.142171 0.151946 0.154561 0.159938 0.162518 0.169500 0.175605 0.184245 0.189285 0.201918 0.203705 0.211954 0.216400 0.221857 0.229904 0.240522 0.243897 0.257794 0.268717 0.274344 0.279227 0.282420 0.286549 0.290333 0.293165 0.305582 0.313470 0.323484 0.336707 0.341665 0.347936 0.352510 0.353504 0.358086 0.372927 0.376020 0.383444 0.389586 0.391981 0.410048 0.410599 0.413415 0.417318 0.425938 0.439183 0.443465 0.459040 0.462895 0.468547 0.481288 0.495277 0.500316 0.508204 0.527898 0.549995 0.563505 0.593532 0.607123 0.611232 0.623055 0.635134 0.645403 0.655204 0.661736 0.687632 0.699464 0.711014 0.741913 0.762833 0.782996 0.794273 0.810412 0.848320 0.871609 0.874124 0.902571 0.912499 0.931814 0.938164 0.948290 0.962558 0.970083 0.995280 1.007883 1.020408 1.039792 1.045502 1.062448 1.080686 1.093870 1.106857 1.123582 1.130744 1.161662 1.187416 1.196132 1.203237 1.211375 1.262102 1.275957 1.366032 1.379502 1.425870 1.457367 1.475515 1.490587 1.657457 22.305223 22.405377 22.465326 22.483006 22.553981 22.575842 22.586428 22.631163 22.647611 22.648004 22.680392 22.781425 31.449578 31.469713 31.505948 31.573439 41.529181 29.118046 22.044701 22.046133 22.044012 22.047069 15.960002 15.956159 15.958807 15.954049 15.953692 15.959158 15.957951 15.955597 15.956736 15.955128 15.956702 15.957702 2.240509 1.929840 2.211128 1.957008 2.088741 1.554429 1.404557 1.559051 1.654892 1.687873 1.658461 1.513510 1.566941 1.627833 1.531915 1.351229 1.608747 1.551875 1.364066 1.301069 1.530650 1.273995 1.159411 1.093966 1.434490 1.358480 1.386694 1.456089 1.356952 1.918242 1.196106 1.102911 1.277125 1.442727 1.403797 1.261205 1.137275 1.175919 1.495808 1.494750 2.376322 1.927654 1.899442 1.396187 1.527650 1.793971 1.820157 1.708594 1.321563 2.165428 1.353217 1.122248 1.127972 1.797496 1.564086 1.165572 1.295625 1.842257 1.071767 1.623505 1.221324 1.210964 1.449106 1.271058 1.240126 1.184489 1.640450 1.318682 1.313686 1.209436 1.709151 1.339274 1.671414 1.620943 1.386992 1.449247 1.443140 1.277493 1.184280 1.396994 1.394517 1.317639 1.502065 1.469039 1.356942 1.778809 1.763666 1.423260 1.885480 1.586564 1.363710 2.086057 1.687342 1.606571 1.510267 2.178579 1.700211 2.211914 1.992336 2.104084 1.848991 1.589015 2.364128 1.644450 2.061761 2.078531 2.443001 2.435727 2.216249 2.359250 2.215863 1.918387 2.835606 2.684085 2.079225 1.955099 1.904992 2.092159 2.140010 2.203853 2.040620 2.841279 2.058624 2.566882 2.130501 2.311102 2.460465 2.973001 2.336282 2.645570 2.731640 2.780181 2.588593 2.944281 2.724345 2.797918 3.043898 2.803616 2.927230 2.829012 3.044453 2.862783 2.841092 2.953744 2.901627 2.807911 2.781198 2.642087 2.779511 2.585424 2.708263 2.632216 2.780423 2.742799 2.672555 2.747328 2.696883 2.577434 2.591786 2.898205 2.826311 3.040260 3.509415 3.391044 3.470195 3.363638 4.186654 5.107921 57.406243 57.396793 57.402190 57.414385 57.408724 57.405255 57.405155 57.389039 57.389053 57.375645 57.396552 57.381286 80.073630 80.074527 80.072887 80.068244 105.847206 7.564583289192D+02 PT4282S Sat Sep 2 08:09:18 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 O N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.268381 -0.407061 -0.445402 -0.428317 -0.043599 -0.337598 -0.419371 -0.368619 0.276872 0.037699 0.105053 -0.688681 0.288240 -0.377469 -0.345013 -0.215222 -0.236562 0.229309 0.202051 0.214154 0.258059 0.193404 0.208163 0.291978 0.365837 0.216521 0.218347 0.211225 0.324037 0.237335 0.247093 0.227019 0.228899 0.00000 -10.04982 -10.00275 -9.94336 -9.93663 -9.92089 -9.90758 -9.90532 -9.90248 -9.89582 -9.89403 -9.89291 -9.89266 -0.98242 -0.93839 -0.87548 -0.85214 -0.80125 -0.75656 -0.72981 -0.68041 -0.66611 -0.65521 -0.60874 -0.57554 -0.56646 -0.55412 -0.54767 -0.52929 -0.52009 -0.49007 -0.46660 -0.44640 -0.43482 -0.42206 -0.41235 -0.39726 -0.39062 -0.38741 -0.38204 -0.37742 -0.37496 -0.36921 -0.34968 -0.33237 -0.31595 -0.31424 -0.30554 -0.30447 -0.29698 -0.29559 -0.27182 -0.25179 -0.23829 -0.23068 -0.22072 -0.19487 -0.18266 -0.04386 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 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 1.13248 0.85928 0.96591 0.86420 1.27352 1.02688 1.09349 0.45149 0.24186 0.41978 1.15911 0.83125 0.81898 0.70381 0.95082 0.97588 1.19576 0.12114 0.16365 0.48265 1.15912 0.83110 0.82884 0.73714 0.98701 0.99950 1.14172 0.15042 0.18895 0.44178 1.15906 0.83125 0.82126 0.71040 0.96111 0.99285 1.19383 0.14225 0.14706 0.46872 1.15976 0.83033 0.88089 0.76523 0.89140 1.09757 0.93281 -0.05207 0.28822 0.31651 1.17431 0.81426 0.72690 0.60576 0.89308 0.87843 0.88346 0.11267 0.10890 0.13111 1.17432 0.81425 0.73087 0.64525 0.82678 0.88814 0.91860 0.07328 0.15966 0.15041 1.17431 0.81432 0.72526 0.60117 0.88509 0.87473 0.88990 0.12850 0.12390 0.13514 1.17433 0.81399 0.76103 0.29965 0.82006 0.93611 0.84089 -0.09527 -0.06134 0.19968 1.17435 0.81398 0.76079 0.40235 0.89639 0.87565 0.82330 -0.07417 0.06999 0.21987 1.17431 0.81430 0.77691 0.19393 0.85242 0.85480 0.85546 -0.06501 0.21432 0.18562 1.17426 0.81437 0.72490 0.68793 0.89468 0.91999 0.88637 0.18238 0.22685 0.17166 1.17447 0.81441 0.79013 0.11336 0.85511 0.85181 0.78974 0.08252 0.06418 0.15209 1.17434 0.81416 0.74642 0.53182 0.90215 0.92883 0.79826 0.04433 0.17275 0.25005 1.17437 0.81410 0.75125 0.54622 0.90282 0.94073 0.77388 0.03582 0.16584 0.23662 1.17441 0.81419 0.75377 0.52186 0.91470 0.91247 0.77512 0.06711 0.02925 0.25273 1.17441 0.81419 0.75286 0.52232 0.92821 0.90141 0.77566 0.13706 -0.02116 0.24987 0.51147 0.27366 0.51153 0.29126 0.51372 0.27384 0.50741 0.22913 0.51364 0.29060 0.51522 0.29868 0.49719 0.20638 0.46615 0.16152 0.51032 0.27423 0.51097 0.27050 0.51031 0.27811 0.48798 0.18332 0.51425 0.25157 0.51363 0.24231 0.51609 0.26312 0.51622 0.26193 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.328885 -0.403045 -0.465595 -0.427783 -0.110652 -0.328883 -0.381558 -0.352312 0.310881 0.037504 0.142940 -0.683382 0.312193 -0.363104 -0.341642 -0.215617 -0.234820 0.214862 0.197215 0.212442 0.263459 0.195760 0.186101 0.296433 0.372330 0.215454 0.218533 0.211579 0.328702 0.234181 0.244057 0.220799 0.221851 0.00000 -1.95013530e+00 -1.97365870e-01 1.55608470e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.9567 -0.5017 0.3955 4.9977 -83.6003 -99.5558 -104.5740 9.0534 -4.4361 -2.3405 12.3097 -3.6457 -8.6640 9.0534 -4.4361 -2.3405 -2.3034 7.1300 16.6011 17.5390 2.3905 4.4544 -7.0132 0.2941 3.8993 -0.6596 -8419.5185 -692.2028 -365.5229 -142.4316 -237.6106 -54.9375 -27.1055 -124.7924 -13.7944 -1539.9942 -1656.3532 -186.0653 -30.7869 -62.7817 -30.7882 0 -760.1685065 3.648E-9 5.078E-6 9.1519677,-2.7105051,-6.4414626,6.730994,-3.2981195,-1.7401264 C01 [X(C12H16N4O1)] -1.9501353 -0.1973659 0.1556085 @ 0.000007996 -0.000006758 -0.000000064 -0.000009458 0.000018885 0.000008957 -0.000004838 0.000006499 0.000002899 0.000000320 0.000004333 -0.000000546 -0.000002739 -0.000001230 0.000004675 0.000006424 0.000013624 0.000009915 -0.000010537 -0.000017563 0.000002739 -0.000009699 -0.000005223 -0.000003396 0.000003658 0.000001583 -0.000000296 0.000002908 -0.000004646 -0.000009121 -0.000005213 -0.000006333 0.000000052 -0.000000882 0.000003256 -0.000002971 0.000010283 0.000005196 -0.000001644 -0.000000123 -0.000001998 0.000001141 -0.000002497 -0.000002557 -0.000002726 0.000000612 -0.000002410 -0.000001390 -0.000000100 -0.000002991 -0.000001374 -0.000001473 0.000000777 -0.000003480 -0.000000360 0.000002722 0.000003517 -0.000002250 0.000001440 -0.000000030 0.000013154 -0.000008226 -0.000004275 -0.000005033 0.000001337 0.000002017 0.000001718 0.000003696 0.000001157 0.000000886 0.000000873 -0.000001716 0.000005528 -0.000002586 -0.000004309 0.000000245 0.000003837 0.000002795 -0.000000738 0.000002995 0.000003322 0.000000118 0.000002723 0.000001619 0.000000979 -0.000000586 -0.000000574 0.000001129 -0.000001642 -0.000001511 -0.000000856 -0.000002558 -0.000001086 0.000000773 -0.000003420 -0.000002321 0.000000067 -0.000003050 -0.000001973 216.1545999999999 AuxInfo=1/0/N:12,8,6,16,17,14,15,7,9,10,11,13,2,3,5,4,1/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.2,17.1/rA:33O1NNNN2CCCC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s2s6;s6;s3;s5s9;s3s4s5;s8;s1s2s4;s9;s10;s14;s15s16;s6;s6;s7;s7;s8;s8;s2;s3;s12;s12;s12;s4;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000152672 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C12H16N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.1545999999999 0 1 AuxInfo=1/0/N:12,8,6,16,17,14,15,7,9,10,11,13,2,3,5,4,1/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.2,17.1/rA:33O1NNNN2CCCC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s2s6;s6;s3;s5s9;s3s4s5;s8;s1s2s4;s9;s10;s14;s15s16;s6;s6;s7;s7;s8;s8;s2;s3;s12;s12;s12;s4;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19664.inp" -scrdir="/scratch/" chk=000152672-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 000152672 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000096 0.000028 0.080985 0.030107 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.285084e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1110.3881053341 202 472 202 62 62 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.1545999999999 AuxInfo=1/0/N:12,8,6,16,17,14,15,7,9,10,11,13,2,3,5,4,1/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.2,17.1/rA:33O1NNNN2CCCC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s2s6;s6;s3;s5s9;s3s4s5;s8;s1s2s4;s9;s10;s14;s15s16;s6;s6;s7;s7;s8;s8;s2;s3;s12;s12;s12;s4;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.342739 0.000000 2.702786 4.321656 0.000000 2.346270 2.349600 2.450048 0.000000 4.217356 4.753745 2.297334 2.408403 0.000000 3.881030 2.525906 6.300186 4.664745 7.007452 0.000000 2.865531 1.474277 5.359903 3.734993 6.138007 1.545921 0.000000 5.029938 3.131554 7.177282 5.180786 7.435066 1.546483 2.595795 0.000000 4.096864 5.665343 1.405639 3.586441 2.346269 7.670957 6.756898 8.493414 0.000000 4.804118 5.848942 2.257923 3.531334 1.417239 8.020963 7.133340 8.605700 1.440658 0.000000 2.874449 3.677394 1.389961 1.399065 1.344263 5.891384 4.968078 6.505446 2.240234 2.173972 0.000000 6.239503 4.565726 8.344293 6.464933 8.613601 2.570364 3.964776 1.544211 9.625198 9.748645 7.720549 0.000000 1.276066 1.384398 2.950622 1.406343 3.712891 3.539552 2.495979 4.358140 4.316652 4.639340 2.482589 5.674662 0.000000 5.063950 6.893380 2.575898 4.941075 3.683399 8.761654 7.862930 9.696044 1.408007 2.497136 3.632484 10.782608 5.515672 0.000000 6.207504 7.220079 3.599469 4.880498 2.562307 9.397382 8.531101 9.921347 2.468962 1.412390 3.563288 11.031634 6.041069 2.899653 0.000000 6.391205 8.067987 3.775002 5.952132 4.217881 10.020258 9.132227 10.862079 2.402868 2.818505 4.567367 11.937806 6.714675 1.413539 2.474639 0.000000 6.868412 8.206706 4.165821 5.927102 3.787873 10.298900 9.421810 10.961066 2.791822 2.420705 4.540154 12.048556 6.932827 2.475935 1.412024 1.424685 0.000000 3.643273 2.775052 5.898390 4.503665 6.705048 1.107490 2.176070 2.186791 7.221478 7.625058 5.589632 2.823699 3.438986 8.254362 8.979550 9.503207 9.820495 0.000000 4.514273 3.449239 7.085108 5.628583 7.985159 1.109056 2.159957 2.176492 8.471762 8.935494 6.811071 2.778044 4.397053 9.480962 10.328291 10.789140 11.164292 1.778792 0.000000 3.674941 2.112060 6.094550 4.363237 6.741347 2.187060 1.108524 2.837477 7.473698 7.788133 5.632949 4.254232 3.240741 8.596888 9.167663 9.846514 10.095828 3.095667 2.513607 0.000000 2.360054 2.072048 5.039932 3.907784 6.213967 2.188452 1.103016 3.540811 6.441744 7.029978 4.937641 4.754052 2.517185 7.411391 8.441949 8.746445 9.193431 2.513971 2.468694 1.788909 0.000000 5.513336 3.444430 7.716136 5.615738 7.904572 2.180513 2.804377 1.109853 9.047756 9.123619 6.994240 2.181973 4.795629 10.277367 10.440485 11.443884 11.515671 3.098645 2.540830 2.592134 3.802967 0.000000 4.877040 2.837833 6.696340 4.551048 6.666511 2.187908 2.866345 1.109986 7.941312 7.899095 5.869732 2.174006 3.996782 9.206978 9.161368 10.289668 10.269131 2.531614 3.097182 3.214319 3.875001 1.780875 0.000000 3.248125 1.020599 4.821820 2.516046 4.770436 2.905098 2.153250 2.980145 6.071948 6.016812 3.915026 4.430523 2.092423 7.384966 7.319642 8.457052 8.428612 3.244966 3.905761 2.491455 2.989710 3.187868 2.411782 0.000000 2.015113 4.048810 1.025863 2.707034 3.250526 5.797052 4.851648 6.847783 2.224356 3.272571 2.117862 7.996097 2.680076 3.052761 4.581135 4.402375 5.011052 5.389071 6.470669 5.619604 4.360060 7.391540 6.516187 4.735833 0.000000 6.153320 4.759636 8.104812 6.404790 8.423671 2.835207 4.297498 2.197725 9.330129 9.482001 7.549686 1.105945 5.669269 10.434560 10.733192 11.566280 11.699270 2.638221 3.132457 4.826633 4.963188 3.108009 2.538325 4.706038 7.765805 0.000000 7.095425 5.233568 9.062297 7.034359 9.089584 3.535160 4.790858 2.203998 10.304046 10.295094 8.311850 1.105122 6.395777 11.515897 11.528650 12.612451 12.617642 3.836461 3.798091 4.953424 5.680302 2.530086 2.519790 4.902042 8.803574 1.787073 0.000000 6.676897 5.150648 8.974392 7.207808 9.441724 2.832747 4.261883 2.196309 10.297071 10.532326 8.461621 1.106050 6.265569 11.399274 11.852196 12.613271 12.816217 3.190383 2.585262 4.441082 4.913499 2.544732 3.101365 5.152385 8.522263 1.785510 1.787189 0.000000 3.267372 2.554353 3.316098 1.021926 2.543631 4.859381 4.028115 5.067272 4.268221 3.885801 2.036567 6.349296 2.130853 5.667198 5.105342 6.534609 6.302519 4.798168 5.892768 4.525495 4.443431 5.429858 4.283389 2.291881 3.701160 6.353075 6.770042 7.182868 0.000000 5.021732 7.088291 2.942196 5.392192 4.540842 8.769196 7.884740 9.841126 2.195233 3.496697 4.219113 10.896282 5.707695 1.094886 3.994524 2.190320 3.471216 8.240001 9.383531 8.635181 7.295995 10.433607 9.464653 7.705274 3.054165 10.535675 11.705942 11.423287 6.232555 0.000000 6.908290 7.627662 4.437309 5.284407 2.876034 9.847045 9.012024 10.217186 3.465217 2.180422 4.105021 11.315047 6.565749 3.993831 1.094184 3.472875 2.193882 9.468479 10.830476 9.600482 9.041000 10.703398 9.376027 7.584430 5.452890 11.039755 11.717461 12.195337 5.301641 5.088706 0.000000 7.232152 9.034866 4.714604 6.983806 5.312907 10.912051 10.032602 11.818203 3.401607 3.913876 5.613708 12.868950 7.664906 2.170892 3.455801 1.095658 2.180950 10.365800 11.633121 10.756123 9.574670 12.415054 11.283809 9.473339 5.218348 12.468563 13.576696 13.510218 7.603666 2.515398 4.365661 0.000000 7.961966 9.252133 5.259876 6.947560 4.712873 11.358200 10.491947 11.978372 3.887188 3.416892 5.575903 13.049615 7.998664 3.455898 2.171454 2.178968 1.095643 10.872196 12.238132 11.154493 10.282527 12.532017 11.252324 9.430141 6.104686 12.685075 13.586465 13.841715 7.253888 4.360817 2.525081 2.493024 0.000000 C12H16N4O 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 0 216.1545999999999 AuxInfo=1/0/N:12,8,6,16,17,14,15,7,9,10,11,13,2,3,5,4,1/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.2,17.1/rA:33O1NNNN2CCCC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s2s6;s6;s3;s5s9;s3s4s5;s8;s1s2s4;s9;s10;s14;s15s16;s6;s6;s7;s7;s8;s8;s2;s3;s12;s12;s12;s4;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6218651 0.1502618 0.1441358 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= 9045 NPrTT= 46158 LenC2= 7508 LenP2D= 24205. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 7.05D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 191 191 191 191 191 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -759.781916822459 -759.664846248726 0.117070573733 -760.050045470377 -0.385199221651 -760.073740284452 -0.023694814075 -760.154562420205 -0.080822135753 -760.166761475936 -0.012199055731 -760.168190064600 -0.001428588664 -760.168315509978 -0.000125445379 -760.168351680901 -0.000036170922 -760.168515339457 -0.000163658557 -760.168515306343 0.000000033114 -760.168515643608 -0.000000337265 -760.168515709090 -0.000000065482 -760.168515734775 -0.000000025685 -760.168515736308 -0.000000001533 -760.168515736358 -0.000000000050 -760.168515736375 -0.000000000016 -760.168515736 17 7.564582781739e+02 -3.990964968035e+03 1.363950068790e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523156. IVT= 143788 IEndB= 143788 NGot= 939524096 MDV= 729183553 LenX= 729183553 LenY= 729142308 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214389216. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 8.68D-15 1.00D-09 XBig12= 4.99D+02 1.70D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.68D-15 1.00D-09 XBig12= 1.13D+02 2.03D+00. 99 vectors produced by pass 2 Test12= 8.68D-15 1.00D-09 XBig12= 5.65D-01 1.07D-01. 99 vectors produced by pass 3 Test12= 8.68D-15 1.00D-09 XBig12= 2.39D-04 1.45D-03. 64 vectors produced by pass 4 Test12= 8.68D-15 1.00D-09 XBig12= 4.20D-08 1.96D-05. 11 vectors produced by pass 5 Test12= 8.68D-15 1.00D-09 XBig12= 5.96D-12 2.45D-07. 2 vectors produced by pass 6 Test12= 8.68D-15 1.00D-09 XBig12= 1.10D-15 3.51D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 473 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 275.770 2.266 147.642 -18.509 10.583 92.896 427.993 7.253 316.189 -45.925 38.185 147.313 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1684.900S Sat Sep 2 08:16:26 2017 -18.74933 -14.05795 -14.04257 -14.04012 -13.98176 -10.04982 -10.00275 -9.94336 -9.93664 -9.92089 -9.90758 -9.90532 -9.90248 -9.89582 -9.89403 -9.89291 -9.89266 -0.98242 -0.93839 -0.87548 -0.85215 -0.80125 -0.75656 -0.72981 -0.68041 -0.66611 -0.65521 -0.60874 -0.57554 -0.56646 -0.55412 -0.54767 -0.52929 -0.52009 -0.49007 -0.46660 -0.44640 -0.43482 -0.42207 -0.41235 -0.39726 -0.39062 -0.38741 -0.38204 -0.37742 -0.37496 -0.36921 -0.34968 -0.33237 -0.31595 -0.31424 -0.30554 -0.30447 -0.29698 -0.29559 -0.27182 -0.25179 -0.23829 -0.23068 -0.22072 -0.19487 -0.18267 -0.04386 -0.01287 -0.00435 0.01975 0.03787 0.06911 0.07665 0.08758 0.09472 0.10374 0.11243 0.11897 0.12353 0.12508 0.13028 0.13854 0.14217 0.15194 0.15456 0.15994 0.16251 0.16950 0.17560 0.18424 0.18928 0.20192 0.20371 0.21195 0.21639 0.22185 0.22990 0.24055 0.24382 0.25779 0.26871 0.27434 0.27923 0.28241 0.28653 0.29033 0.29316 0.30559 0.31345 0.32347 0.33670 0.34166 0.34794 0.35250 0.35348 0.35808 0.37292 0.37602 0.38344 0.38958 0.39198 0.41004 0.41060 0.41342 0.41729 0.42594 0.43918 0.44346 0.45904 0.46288 0.46854 0.48129 0.49527 0.50031 0.50821 0.52789 0.55000 0.56348 0.59353 0.60710 0.61123 0.62305 0.63512 0.64540 0.65520 0.66174 0.68762 0.69946 0.71101 0.74192 0.76281 0.78299 0.79426 0.81040 0.84833 0.87160 0.87412 0.90257 0.91250 0.93181 0.93815 0.94828 0.96256 0.97008 0.99528 1.00788 1.02041 1.03979 1.04550 1.06245 1.08069 1.09386 1.10686 1.12357 1.13074 1.16165 1.18741 1.19613 1.20323 1.21137 1.26209 1.27595 1.36603 1.37948 1.42587 1.45736 1.47550 1.49058 1.65745 22.30522 22.40538 22.46532 22.48301 22.55398 22.57584 22.58643 22.63116 22.64761 22.64800 22.68039 22.78142 31.44957 31.46971 31.50595 31.57343 41.52918 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.328888 -0.403020 -0.465631 -0.427774 -0.110610 -0.328923 -0.381512 -0.352395 0.310900 0.037440 0.142955 -0.683297 0.312160 -0.363073 -0.341673 -0.215617 -0.234798 0.214870 0.197226 0.212424 0.263466 0.195773 0.186120 0.296431 0.372320 0.215435 0.218524 0.211562 0.328706 0.234183 0.244074 0.220801 0.221842 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 N N N N C C C C C C C C C C C C -0.328888 -0.106589 -0.093312 -0.099068 -0.110610 0.083173 0.094378 0.029498 0.310900 0.037440 0.142955 -0.037776 0.312160 -0.128890 -0.097599 0.005184 -0.012956 0.00000 1.94899806e+00 -1.35579671e-01 -2.21781720e-01 2.75769900e+02 2.26629545e+00 1.47641907e+02 -1.85090276e+01 1.05831380e+01 9.28960426e+01 -0.0006 -0.0003 0.0004 1.8449 3.1590 13.3252 16.9342 37.5730 55.1487 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.4211 37.1406 55.1335 78.6974 90.7519 103.0020 121.7282 170.0102 215.9703 231.1641 253.2233 257.6558 267.2020 319.8777 334.3279 384.5959 419.9539 439.1750 473.8570 510.9326 549.1919 579.6095 608.3370 614.8383 684.6747 687.7121 700.9134 722.3924 750.1699 753.3653 762.7882 784.4260 819.4526 830.5557 852.2079 854.2657 880.7108 928.0969 930.1618 970.6870 970.9759 982.8946 1005.8079 1021.7447 1055.6673 1106.1488 1115.0656 1125.4690 1136.2256 1159.2421 1189.8967 1212.8445 1219.0100 1230.0095 1261.8986 1266.1204 1290.7576 1308.9762 1309.8075 1351.8069 1360.8226 1377.9386 1393.3953 1406.5776 1447.2247 1457.5323 1461.7600 1469.3608 1473.7442 1478.4732 1481.9249 1486.3087 1511.5800 1570.8267 1595.1436 1628.8334 1643.0431 2957.4397 2976.7265 2979.2553 2983.1099 3002.6151 3045.2070 3074.0913 3077.4421 3082.1131 3129.2406 3142.9958 3158.2980 3170.5018 3486.2162 3545.3410 3559.3137 4.1915 4.6913 4.6715 1.9650 3.4669 4.5244 3.4088 4.4294 3.2039 1.3156 5.2740 3.0611 2.3711 5.2726 3.7433 2.4398 1.8454 2.4036 5.4855 2.6049 6.1520 3.5446 1.2413 6.6273 7.3476 4.1441 7.3468 2.0959 1.2798 1.6671 3.4095 1.2007 4.1471 1.9812 1.9300 1.4845 4.3845 1.7259 1.3834 2.5815 1.2980 2.3776 2.2460 3.3806 2.6352 1.8526 2.1425 2.3627 1.8451 1.1215 1.8131 1.7214 2.0452 1.3489 1.3923 2.5400 1.1078 1.9613 1.2613 1.4826 1.5312 2.8522 1.2104 2.8336 3.5932 1.0800 1.1042 3.2342 1.0718 1.0425 2.5380 1.0772 2.1475 5.1973 7.4226 5.0706 7.1314 1.0589 1.0393 1.0571 1.0680 1.0994 1.1016 1.1005 1.0996 1.0964 1.0851 1.0902 1.0959 1.0993 1.0827 1.0772 1.0771 0.0006 0.0038 0.0084 0.0072 0.0168 0.0283 0.0298 0.0754 0.0880 0.0414 0.1993 0.1197 0.0997 0.3179 0.2465 0.2126 0.1918 0.2731 0.7257 0.4007 1.0932 0.7016 0.2707 1.4761 2.0294 1.1548 2.1265 0.6444 0.4243 0.5575 1.1688 0.4353 1.6407 0.8052 0.8258 0.6383 2.0037 0.8759 0.7052 1.4331 0.7210 1.3533 1.3387 2.0793 1.7303 1.3355 1.5696 1.7633 1.4034 0.8880 1.5125 1.4919 1.7906 1.2024 1.3062 2.3991 1.0875 1.9799 1.2749 1.5963 1.6707 3.1907 1.3847 3.3031 4.4340 1.3518 1.3901 4.1141 1.3715 1.3426 3.2839 1.4020 2.8910 7.5559 11.1277 7.9262 11.3429 5.4569 5.4261 5.5284 5.5997 5.8397 6.0186 6.1276 6.1358 6.1364 6.2604 6.3452 6.4404 6.5109 7.7528 7.9775 8.0394 0.0964 0.3468 2.1540 2.0449 6.5931 6.4744 1.7203 6.4588 5.7096 1.7774 4.0639 1.2358 0.1602 14.5427 0.5686 32.1193 21.3204 0.8934 9.9041 4.3825 0.8503 8.7256 206.9390 0.1671 0.1591 2.9682 6.4629 2.5797 64.4977 18.1076 14.0996 160.7880 0.6714 0.7353 5.1229 0.0751 11.8842 7.8916 5.3951 4.5493 0.0145 8.5993 17.7634 0.8939 2.7583 8.7195 3.1812 1.8395 6.3665 0.1117 34.6725 179.2428 48.3533 48.9600 33.2524 174.9458 0.7411 21.6823 41.5546 7.9923 14.3617 46.5774 8.9290 0.5086 58.0965 4.1942 38.9322 9.8692 9.4566 11.6822 52.9201 16.8447 585.0328 657.1131 47.0857 322.0140 72.4831 31.8484 20.8708 60.4773 50.2684 7.7288 55.8405 77.4312 44.0934 6.2806 1.2720 12.6469 26.8719 24.2134 200.4854 21.8788 44.0031 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.04 0.03 0.03 -0.01 0.02 0.15 -0.04 0.02 -0.01 0.00 0.00 0.14 0.00 -0.01 0.11 0.08 -0.03 0.01 -0.01 0.03 0.11 0.09 -0.01 -0.12 -0.05 0.01 -0.05 -0.02 -0.01 0.03 -0.01 0.00 0.08 0.18 -0.07 -0.22 -0.02 0.02 0.10 -0.07 0.02 -0.14 -0.01 -0.02 0.02 -0.07 0.01 -0.16 -0.04 -0.01 -0.08 0.16 -0.09 0.06 0.07 -0.02 0.00 -0.09 0.09 0.07 -0.02 0.02 0.20 0.00 0.05 -0.17 0.10 -0.03 -0.11 0.00 0.01 0.19 -0.06 0.03 -0.04 0.27 -0.12 -0.18 0.19 -0.06 -0.32 0.17 -0.06 -0.25 0.02 -0.01 0.21 -0.09 0.03 -0.20 0.01 -0.03 0.08 -0.08 0.01 -0.23 -0.04 -0.02 -0.09 0.03 -0.11 0.14 -0.02 -0.10 0.00 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