Gaussian 09 GINC-KIMIK2033 CBGUSER 000239723 EM64L-G09RevD.01 4-Feb-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 276.1601999999998 0 1 AuxInfo=1/0/N:17,16,13,21,14,18,11,19,9,8,20,10,15,12,7,6,4,5,2,3,1/E:(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1/rA:33OO1O1O1O1NNC3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHH/rB:;;;;s2s3;s4s5;;s8;s1;s8s10;s1;s9;s10s13;s6s12;s8;s9;s12;s15;s7s19;s18s20;s11;s13;s14;s16;s16;s16;s17;s17;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11547.inp" -scrdir="/scratch/" chk=000239723.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 000239723 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 16 16 16 16 14 14 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 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 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 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 1 2 3 4 5 6 7 8 8 8 9 9 10 10 11 12 12 13 13 14 15 16 16 16 17 17 17 18 18 19 19 20 21 10 12 6 6 7 7 15 20 9 11 16 13 17 11 14 22 15 18 14 23 24 19 25 26 27 28 29 30 21 31 20 32 21 33 1.4274 1.3527 1.2205 1.2146 1.2203 1.2183 1.472 1.4717 1.4183 1.4009 1.4923 1.4023 1.4934 1.3954 1.3917 1.0885 1.4222 1.4155 1.3988 1.0912 1.0886 1.4034 1.0986 1.1002 1.1011 1.1 1.0984 1.1006 1.3806 1.0924 1.3967 1.1057 1.4174 1.0992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 2 2 3 4 4 5 9 9 11 8 8 13 1 1 11 8 8 10 1 1 15 9 9 14 10 10 13 6 6 12 8 8 8 25 25 26 9 9 9 28 28 29 12 12 21 15 15 20 7 7 19 18 18 20 1 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 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 12 3 15 15 5 20 20 11 16 16 13 17 17 11 14 14 10 22 22 15 18 18 14 23 23 13 24 24 12 19 19 25 26 27 26 27 27 28 29 30 29 30 30 21 31 31 20 32 32 19 21 21 20 33 33 118.7067 125.4819 116.6379 117.8802 125.2084 117.2083 117.5832 119.5551 120.9016 119.5431 119.9404 120.5263 119.5328 119.3598 116.597 123.7557 118.3133 121.2392 120.4336 114.9792 124.6582 120.3615 121.1615 119.8141 119.0243 117.2725 121.0273 121.6883 121.5758 119.0549 119.3692 112.9199 111.5428 111.2079 106.9896 106.7415 107.1082 111.5064 112.8179 111.2905 106.8903 107.2269 106.7858 119.7632 119.7258 120.5102 119.5608 119.7596 120.6796 119.8311 119.1352 121.0337 119.9107 121.1453 118.944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 10 10 2 2 3 3 4 4 5 5 11 11 16 16 9 9 16 16 9 9 9 11 11 11 8 8 17 17 8 8 8 13 13 13 1 1 14 14 1 1 11 11 1 1 18 18 1 1 15 15 9 9 23 23 6 6 12 12 12 12 31 31 15 15 32 32 7 7 19 19 1 1 1 1 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 10 10 12 12 15 15 15 15 20 20 20 20 9 9 9 9 11 11 11 11 16 16 16 16 16 16 13 13 13 13 17 17 17 17 17 17 11 11 11 11 14 14 14 14 15 15 15 15 18 18 18 18 14 14 14 14 19 19 19 19 21 21 21 21 20 20 20 20 21 21 21 21 11 14 15 18 12 19 12 19 19 21 19 21 13 17 13 17 10 22 10 22 25 26 27 25 26 27 14 23 14 23 28 29 30 28 29 30 8 22 8 22 13 24 13 24 6 19 6 19 21 31 21 31 10 24 10 24 20 32 20 32 20 33 20 33 7 21 7 21 18 33 18 33 -77.1058 108.82 178.1255 -2.2559 -178.1295 1.9396 1.945 -177.9859 -179.7747 0.3088 0.1952 -179.7213 0.285 -179.9857 -179.5268 0.2024 -0.2448 -178.8881 179.5696 0.9264 -179.2415 -58.7113 60.7892 0.9467 121.4768 -119.0226 -0.3491 179.51 179.919 -0.222 59.1357 179.4391 -60.5465 -121.134 -0.8306 119.1838 -173.345 5.3096 0.2801 178.9347 173.4528 -5.3146 -0.3342 -179.1016 0.0156 179.9462 -179.6208 0.3099 -179.7866 -0.114 -0.1873 179.4853 0.3624 179.1211 -179.4977 -0.739 179.7875 -0.2291 -0.145 179.8385 -0.0975 179.8801 -179.7675 0.2101 179.9454 -0.1398 -0.0379 179.8769 -179.8198 0.2021 0.2648 -179.7133 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 59130 LenC2= 9556 LenP2D= 30788. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 3.45D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00157 0.00255 0.00743 0.00869 0.01364 0.01500 0.01539 0.01587 0.01636 0.01870 0.01942 0.01991 0.02051 0.02073 0.02081 0.02089 0.02094 0.02112 0.02118 0.02150 0.02155 0.02169 0.02353 0.02423 0.07147 0.07164 0.07202 0.07244 0.09841 0.10792 0.15171 0.15851 0.15952 0.15993 0.15998 0.16000 0.16000 0.16001 0.16002 0.16026 0.16030 0.16099 0.19046 0.22326 0.22509 0.22634 0.23639 0.24563 0.24623 0.24837 0.24991 0.24999 0.25002 0.25013 0.25181 0.25268 0.25863 0.29350 0.31967 0.33097 0.33176 0.33544 0.33573 0.33614 0.33667 0.33739 0.33844 0.33870 0.33921 0.34673 0.34790 0.34990 0.35086 0.35394 0.39232 0.40746 0.41407 0.41563 0.41865 0.42470 0.44284 0.44504 0.45311 0.45849 0.46548 0.47095 0.49715 0.56040 0.62953 0.64872 0.94593 0.95553 0.97434 RFO step: Lambda=-1.94087121D-08. 1 2 3 0.00112274 0.00000122 0.00000000 0.00000116 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 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 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 2.72195 2.61092 2.44429 2.43003 2.44278 2.43938 2.80434 2.79297 2.70477 2.67519 2.86692 2.67733 2.86761 2.66222 2.65196 2.07033 2.70324 2.68796 2.67043 2.07063 2.06632 2.65556 2.08369 2.09144 2.09139 2.09166 2.08369 2.09179 2.64733 2.06533 2.65662 2.06548 2.67286 2.06552 2.09824 2.17426 2.03794 2.07050 2.16961 2.05355 2.06002 2.08109 2.10802 2.09404 2.07913 2.10614 2.09787 2.09590 2.05289 2.13014 2.09229 2.09884 2.09188 2.06554 2.15051 2.06707 2.12620 2.07907 2.07790 2.05743 2.09728 2.12838 2.13157 2.03797 2.11365 1.94663 1.94569 1.94362 1.88271 1.88111 1.86024 1.94882 1.94151 1.94653 1.88195 1.86080 1.88041 2.10906 2.07636 2.09776 2.07359 2.10094 2.10866 2.07866 2.08389 2.12064 2.08184 2.11953 2.08181 -1.25258 1.98610 2.99780 -0.13135 -2.59975 0.54131 0.57368 -2.56845 -3.12555 0.01625 0.01605 -3.12534 0.00621 3.13664 -3.12580 0.00463 0.00320 -3.11843 3.13529 0.01366 -3.14152 -1.03578 1.03939 0.00972 2.11547 -2.09255 -0.00586 3.13062 -3.13634 0.00014 1.02882 3.13222 -1.05109 -2.12405 -0.02066 2.07922 -3.05371 0.06800 -0.01362 3.10809 3.05633 -0.07007 0.01386 -3.11254 0.04007 -3.10096 -3.11336 0.02879 3.12607 -0.01932 -0.00307 3.13473 -0.00400 3.12211 -3.14048 -0.01437 3.10788 -0.03141 -0.03424 3.10966 -0.01624 3.12820 3.12919 -0.00956 -3.12708 0.01431 0.01220 -3.12960 -3.13103 0.00778 0.01076 -3.13361 0.00002 0.00000 0.00005 0.00001 0.00001 -0.00001 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00001 0.00000 0.00004 0.00001 0.00001 -0.00003 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 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00005 0.00001 -0.00006 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00002 0.00002 -0.00004 0.00002 -0.00001 -0.00001 0.00034 0.00035 0.00008 0.00007 -0.00048 -0.00037 -0.00042 -0.00032 0.00004 0.00006 0.00014 0.00015 -0.00007 -0.00038 0.00011 -0.00021 0.00003 0.00000 -0.00015 -0.00018 0.00047 0.00051 0.00052 0.00065 0.00069 0.00070 0.00005 0.00005 0.00036 0.00037 -0.00303 -0.00290 -0.00306 -0.00335 -0.00322 -0.00338 0.00005 0.00008 0.00003 0.00006 -0.00007 -0.00004 -0.00005 -0.00002 0.00004 -0.00007 0.00005 -0.00006 0.00006 0.00007 0.00005 0.00006 0.00001 -0.00002 0.00001 -0.00003 -0.00009 -0.00005 0.00001 0.00006 0.00000 0.00001 -0.00001 0.00000 0.00006 0.00004 0.00001 -0.00001 -0.00006 -0.00007 -0.00005 -0.00006 0.00003 -0.00003 0.00005 0.00000 0.00000 -0.00004 -0.00004 0.00004 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00003 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 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-0.00005 -0.00002 -0.00002 0.00001 -0.00009 -0.00005 -0.00007 -0.00002 0.00013 0.00010 0.00009 0.00006 0.00003 -0.00001 0.00004 0.00003 0.00002 0.00002 -0.00008 -0.00002 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 -0.00005 0.00001 0.00005 -0.00001 0.00000 -0.00002 0.00000 0.00003 0.00000 0.00015 0.00002 0.00003 -0.00004 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00003 -0.00003 0.00006 -0.00007 0.00001 0.00000 -0.00001 0.00001 -0.00004 0.00004 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00004 -0.00003 0.00000 0.00005 -0.00002 -0.00001 -0.00002 -0.00001 0.00014 -0.00001 -0.00012 0.00004 0.00001 -0.00007 0.00000 -0.00002 0.00001 0.00004 -0.00004 0.00000 0.00002 0.00001 -0.00003 0.00001 0.00001 -0.00002 0.00072 0.00078 -0.00011 0.00006 -0.00045 -0.00048 -0.00045 -0.00048 -0.00002 -0.00005 0.00007 0.00004 -0.00005 -0.00038 0.00010 -0.00022 0.00003 0.00003 -0.00013 -0.00012 0.00033 0.00035 0.00036 0.00048 0.00051 0.00052 0.00006 0.00009 0.00038 0.00041 -0.00339 -0.00324 -0.00341 -0.00371 -0.00357 -0.00374 0.00007 0.00007 0.00000 -0.00001 -0.00006 -0.00010 0.00000 -0.00004 0.00012 0.00015 -0.00003 0.00000 -0.00013 -0.00015 0.00003 0.00002 -0.00003 0.00001 -0.00006 -0.00002 0.00002 0.00004 -0.00001 0.00001 -0.00005 -0.00001 -0.00003 0.00001 -0.00004 -0.00001 -0.00005 -0.00003 0.00007 0.00003 0.00004 0.00000 2.72197 2.61090 2.44433 2.43006 2.44280 2.43940 2.80426 2.79295 2.70477 2.67522 2.86693 2.67734 2.86761 2.66224 2.65195 2.07033 2.70325 2.68797 2.67044 2.07064 2.06632 2.65558 2.08369 2.09143 2.09140 2.09160 2.08369 2.09184 2.64732 2.06533 2.65660 2.06548 2.67289 2.06552 2.09840 2.17428 2.03797 2.07045 2.16961 2.05356 2.06002 2.08108 2.10803 2.09404 2.07913 2.10616 2.09784 2.09595 2.05282 2.13014 2.09229 2.09883 2.09189 2.06550 2.15055 2.06707 2.12621 2.07906 2.07790 2.05742 2.09728 2.12838 2.13156 2.03801 2.11362 1.94663 1.94574 1.94360 1.88270 1.88109 1.86023 1.94897 1.94150 1.94641 1.88199 1.86080 1.88035 2.10907 2.07635 2.09777 2.07363 2.10090 2.10866 2.07867 2.08390 2.12061 2.08185 2.11954 2.08179 -1.25186 1.98689 2.99769 -0.13129 -2.60020 0.54083 0.57323 -2.56892 -3.12557 0.01620 0.01612 -3.12530 0.00616 3.13626 -3.12570 0.00441 0.00323 -3.11839 3.13516 0.01354 -3.14119 -1.03542 1.03975 0.01021 2.11598 -2.09203 -0.00580 3.13071 -3.13596 0.00055 1.02544 3.12898 -1.05450 -2.12777 -0.02422 2.07548 -3.05363 0.06807 -0.01362 3.10808 3.05627 -0.07017 0.01386 -3.11258 0.04020 -3.10081 -3.11339 0.02879 3.12594 -0.01947 -0.00303 3.13475 -0.00403 3.12212 -3.14054 -0.01439 3.10790 -0.03137 -0.03425 3.10967 -0.01629 3.12818 3.12916 -0.00955 -3.12711 0.01430 0.01215 -3.12962 -3.13097 0.00781 0.01080 -3.13361 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000008 0.006420 0.001123 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.581600e-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 1 2 3 4 5 6 7 8 8 8 9 9 10 10 11 12 12 13 13 14 15 16 16 16 17 17 17 18 18 19 19 20 21 10 12 6 6 7 7 15 20 9 11 16 13 17 11 14 22 15 18 14 23 24 19 25 26 27 28 29 30 21 31 20 32 21 33 1.4404 1.3816 1.2935 1.2859 1.2927 1.2909 1.484 1.478 1.4313 1.4157 1.5171 1.4168 1.5175 1.4088 1.4034 1.0956 1.4305 1.4224 1.4131 1.0957 1.0935 1.4053 1.1026 1.1067 1.1067 1.1069 1.1026 1.1069 1.4009 1.0929 1.4058 1.093 1.4144 1.093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 2 2 3 4 4 5 9 9 11 8 8 13 1 1 11 8 8 10 1 1 15 9 9 14 10 10 13 6 6 12 8 8 8 25 25 26 9 9 9 28 28 29 12 12 21 15 15 20 7 7 19 18 18 20 1 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 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 12 3 15 15 5 20 20 11 16 16 13 17 17 11 14 14 10 22 22 15 18 18 14 23 23 13 24 24 12 19 19 25 26 27 26 27 27 28 29 30 29 30 30 21 31 31 20 32 32 19 21 21 20 33 33 120.2205 124.5759 116.7656 118.6308 124.3097 117.6598 118.0305 119.2375 120.7804 119.9798 119.1253 120.6727 120.1989 120.0859 117.6218 122.0479 119.8795 120.2548 119.8558 118.3467 123.2151 118.4345 121.8224 119.1219 119.0551 117.882 120.1651 121.947 122.1299 116.7671 121.103 111.5336 111.4796 111.3609 107.8712 107.7797 106.5841 111.6594 111.2402 111.5278 107.8275 106.6157 107.7398 120.8403 118.9668 120.1926 118.8077 120.3749 120.8172 119.0982 119.3982 121.5036 119.2807 121.4401 119.279 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 10 10 2 2 3 3 4 4 5 5 11 11 16 16 9 9 16 16 9 9 9 11 11 11 8 8 17 17 8 8 8 13 13 13 1 1 14 14 1 1 11 11 1 1 18 18 1 1 15 15 9 9 23 23 6 6 12 12 12 12 31 31 15 15 32 32 7 7 19 1 1 1 1 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 10 10 12 12 15 15 15 15 20 20 20 20 9 9 9 9 11 11 11 11 16 16 16 16 16 16 13 13 13 13 17 17 17 17 17 17 11 11 11 11 14 14 14 14 15 15 15 15 18 18 18 18 14 14 14 14 19 19 19 19 21 21 21 21 20 20 20 20 21 21 21 11 14 15 18 12 19 12 19 19 21 19 21 13 17 13 17 10 22 10 22 25 26 27 25 26 27 14 23 14 23 28 29 30 28 29 30 8 22 8 22 13 24 13 24 6 19 6 19 21 31 21 31 10 24 10 24 20 32 20 32 20 33 20 33 7 21 7 21 18 33 18 -71.7676 113.7953 171.7612 -7.5257 -148.9545 31.0149 32.8695 -147.1611 -179.0807 0.9308 0.9196 -179.0689 0.3559 179.7163 -179.0951 0.2653 0.1832 -178.6728 179.6387 0.7827 -179.9959 -59.3456 59.5524 0.5571 121.2075 -119.8945 -0.3355 179.3713 -179.699 0.0078 58.9472 179.4629 -60.2229 -121.6993 -1.1835 119.1306 -174.9644 3.8962 -0.7803 178.0804 175.115 -4.0145 0.7942 -178.3353 2.296 -177.6721 -178.3824 1.6496 179.1106 -1.1068 -0.1758 179.6068 -0.2294 178.8837 -179.9364 -0.8233 178.0685 -1.7994 -1.9618 178.1703 -0.9305 179.2324 179.2895 -0.5475 -179.1683 0.82 0.699 -179.3127 -179.395 0.4456 0.6168 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 276.1601999999998 AuxInfo=1/0/N:17,16,13,21,14,18,11,19,9,8,20,10,15,12,7,6,4,5,2,3,1/E:(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1/rA:33OO1O1O1O1NNC3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHH/rB:;;;;s2s3;s4s5;;s8;s1;s8s10;s1;s9;s10s13;s6s12;s8;s9;s12;s15;s7s19;s18s20;s11;s13;s14;s16;s16;s16;s17;s17;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.980603 0.000000 2.401201 2.164709 0.000000 6.274012 6.195080 7.022116 0.000000 6.258543 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6.968391 8.916684 9.769253 7.432913 8.803615 1.492274 2.532291 3.770405 2.500221 5.546843 3.814277 4.326407 6.810095 0.000000 5.677240 9.638372 7.771520 10.182413 11.094121 8.419126 10.087841 2.528527 1.493355 4.255600 3.807860 6.516314 2.502194 3.797825 7.879530 2.943244 0.000000 2.451803 4.756980 4.201384 4.103782 4.724575 3.819289 3.758579 4.397901 5.003495 2.845062 3.285500 1.415500 4.705257 3.700015 2.461979 5.362404 6.370603 0.000000 3.631813 2.704479 3.563314 3.563516 2.733780 2.478467 2.482298 6.790352 7.459717 4.829056 5.455343 2.439207 6.980883 5.700470 1.403362 7.724595 8.916886 2.825929 0.000000 4.139447 4.100359 4.722997 2.301608 2.304441 3.760261 1.471698 6.733978 7.412017 5.043333 5.515970 2.790037 7.036620 5.891423 2.419568 7.573757 8.791748 2.422112 1.396729 0.000000 3.684946 4.953705 4.983561 2.724071 3.578155 4.291794 2.491245 5.654395 6.295122 4.224119 4.578677 2.418622 6.017795 5.031372 2.819830 6.474163 7.603647 1.380553 2.449756 1.417439 0.000000 2.666014 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2.173190 8.668364 10.070892 3.927237 1.093007 2.178388 3.451897 5.990357 8.952616 6.731539 8.195721 9.218977 9.503827 10.342281 10.608446 10.604701 5.020100 0.000000 4.641196 6.065931 6.139245 2.429377 3.976460 5.396937 2.695299 6.019330 6.682319 4.962234 5.120244 3.453985 6.543129 5.741562 3.914856 6.679624 7.881645 2.180513 3.439869 2.169667 1.093026 4.914199 7.323194 6.004513 6.396748 6.721527 7.755718 7.734111 8.432529 8.654983 2.520722 4.340157 0.000000 0.5102397 0.1524699 0.1280848 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= 224 225 225 225 225 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= 11325 NPrTT= 59130 LenC2= 9495 LenP2D= 30477. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 3.77D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 224 224 225 225 225 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1024.26404533831 -1024.24477847625 0.019266862059 -1024.77913772842 -0.534359252176 -1024.82022743287 -0.041089704447 -1024.82731952159 -0.007092088718 -1024.83520027844 -0.007880756849 -1024.83864445116 -0.003444172719 -1024.83911278499 -0.000468333835 -1024.83912024178 -0.000007456790 -1024.83912764816 -0.000007406383 -1024.83943046695 -0.000302818783 -1024.83943046316 0.000000003788 -1024.83943019206 0.000000271101 -1024.83943076603 -0.000000573967 -1024.83943121385 -0.000000447828 -1024.83943122153 -0.000000007680 -1024.83943122202 -0.000000000485 -1024.83943122219 -0.000000000171 -1024.83943122225 -0.000000000059 -1024.83943122223 0.000000000015 -1024.83943122 20 1.021785145609e+03 -5.568624273577e+03 1.934955933558e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 939524096 MDV= 561337145 LenX= 561337145 LenY= 561281948 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.05929899e+00 1.61952064e+00 2.70711814e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 8 8 8 8 7 7 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 -0.021007372 0.005298284 0.000458973 0.087141748 -0.049274748 0.001818875 -0.085584526 -0.050605631 0.003086892 0.001366665 0.097869318 -0.005115218 0.078702039 -0.059982374 -0.000327063 0.006499125 0.070901694 -0.003842308 -0.063425158 -0.030987642 0.004386883 0.001680801 0.001180900 0.001459295 -0.002649467 0.000642649 -0.002203024 0.006841944 -0.007224804 -0.001801463 0.000361811 -0.001603621 -0.001304546 0.010661594 -0.006531585 0.000413905 -0.002396433 -0.000328486 -0.006899875 -0.000315451 -0.002212721 -0.004320346 0.007863398 0.023092119 -0.001446678 -0.003702745 0.004620965 0.010303472 -0.010547629 0.004297782 0.000846489 -0.011419168 -0.002341513 0.000340266 0.012187461 -0.012201341 0.000137287 -0.017548084 -0.000544086 0.000781438 0.016239365 0.012465125 -0.001483866 0.002315279 -0.000439026 0.003351061 -0.002450121 0.000627735 -0.001692016 0.002068916 -0.002170116 -0.001650060 0.003374839 -0.001165707 0.000593566 -0.002536022 0.004016728 -0.000267771 -0.004183652 -0.000171326 0.001333238 -0.000656695 0.004345918 0.002477837 0.000405290 -0.001389222 -0.003429556 -0.002769057 -0.000120209 0.003887882 -0.000247841 -0.000661562 -0.000011455 -0.006428346 0.004401396 0.000005305 0.000157491 -0.003804891 0.000112580 0.097869318 0.023027524 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1024.87315977009 -1024.87322199113 -0.000062221047 -1024.87321912886 0.000002862270 -1024.87322226939 -0.000003140531 -1024.87322273588 -0.000000466484 -1024.87322279215 -0.000000056270 -1024.87322279608 -0.000000003935 -1024.87322279729 -0.000000001205 -1024.87322279732 -0.000000000037 -1024.87322279735 -0.000000000023 -1024.87322280 10 1.020281789784e+03 -5.510785721464e+03 1.907023999677e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675772. IVT= 185692 IEndB= 185692 NGot= 939524096 MDV= 561337145 LenX= 561337145 LenY= 561281948 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.846723 -18.811937 -18.810313 -18.810202 -18.809717 -14.223712 -14.222360 -10.034521 -10.002189 -9.994818 -9.992910 -9.968229 -9.966049 -9.958963 -9.944338 -9.939882 -9.934649 -9.933281 -9.931140 -9.914808 -9.912969 -1.121348 -1.119968 -1.032308 -0.965194 -0.964766 -0.850625 -0.812498 -0.780568 -0.754570 -0.734078 -0.719999 -0.676275 -0.671458 -0.655774 -0.632459 -0.601914 -0.574196 -0.562592 -0.542466 -0.519758 -0.503752 -0.498937 -0.482133 -0.480680 -0.472663 -0.462647 -0.454042 -0.449311 -0.442003 -0.439906 -0.421321 -0.410761 -0.408555 -0.403693 -0.394105 -0.384107 -0.375379 -0.369652 -0.366444 -0.364141 -0.341756 -0.334008 -0.322887 -0.321841 -0.290969 -0.276783 -0.276599 -0.268901 -0.263448 -0.257583 -0.248649 -0.247485 -0.244859 -0.233038 -0.148983 -0.146088 -0.083383 -0.064712 -0.062010 -0.055527 0.013527 0.041344 0.055653 0.062395 0.065134 0.069459 0.082792 0.095259 0.099306 0.108239 0.119246 0.122338 0.124828 0.126910 0.132953 0.136954 0.144953 0.145870 0.146737 0.152440 0.155910 0.177764 0.185904 0.190937 0.194829 0.206115 0.212795 0.219334 0.222695 0.229174 0.240638 0.262075 0.262679 0.265763 0.272591 0.277794 0.281558 0.293501 0.297918 0.299074 0.316090 0.324864 0.329938 0.336130 0.338212 0.342658 0.348458 0.352324 0.354210 0.357404 0.360671 0.365805 0.371122 0.374409 0.389040 0.393522 0.399496 0.409158 0.413489 0.424661 0.442413 0.445814 0.462941 0.468765 0.482074 0.489813 0.502858 0.505569 0.518949 0.528198 0.532768 0.539730 0.550385 0.554624 0.560628 0.579540 0.594067 0.601168 0.610117 0.616472 0.627899 0.639655 0.666039 0.667574 0.675359 0.684591 0.696352 0.717072 0.728018 0.739569 0.756804 0.759859 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13228 0.85935 0.94324 0.91246 0.96552 1.19356 1.28654 0.15015 0.35534 0.45137 1.13278 0.85880 0.99297 0.93185 0.98807 1.28247 1.00981 0.27118 0.40173 0.32301 1.13279 0.85877 0.99634 0.92872 0.99958 1.25994 1.01663 0.26811 0.37907 0.32469 1.13277 0.85882 0.99178 0.92947 1.37343 0.87009 1.04121 0.45285 0.18332 0.37152 1.13277 0.85881 0.99252 0.93032 1.04905 1.19526 1.03939 0.27620 0.35564 0.36807 1.15966 0.83050 0.89274 0.65046 0.95510 0.99422 0.96128 0.13823 0.17822 0.22953 1.15966 0.83047 0.89418 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AuxInfo=1/0/N:17,16,13,21,14,18,11,19,9,8,20,10,15,12,7,6,4,5,2,3,1/E:(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1/rA:33OO1O1O1O1NNC3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHH/rB:;;;;s2s3;s4s5;;s8;s1;s8s10;s1;s9;s10s13;s6s12;s8;s9;s12;s15;s7s19;s18s20;s11;s13;s14;s16;s16;s16;s17;s17;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000239723 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C14H12N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.1601999999998 0 1 AuxInfo=1/0/N:17,16,13,21,14,18,11,19,9,8,20,10,15,12,7,6,4,5,2,3,1/E:(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1/rA:33OO1O1O1O1NNC3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHH/rB:;;;;s2s3;s4s5;;s8;s1;s8s10;s1;s9;s10s13;s6s12;s8;s9;s12;s15;s7s19;s18s20;s11;s13;s14;s16;s16;s16;s17;s17;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12651.inp" -scrdir="/scratch/" chk=000239723-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 000239723 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 16 16 16 16 14 14 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 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 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 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| 0.000110 0.000038 0.083378 0.029212 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.273840e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1558.6067329450 234 552 234 75 75 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 0 276.1601999999998 AuxInfo=1/0/N:17,16,13,21,14,18,11,19,9,8,20,10,15,12,7,6,4,5,2,3,1/E:(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1/rA:33OO1O1O1O1NNC3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHH/rB:;;;;s2s3;s4s5;;s8;s1;s8s10;s1;s9;s10s13;s6s12;s8;s9;s12;s15;s7s19;s18s20;s11;s13;s14;s16;s16;s16;s17;s17;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.060460 0.000000 2.709315 2.283517 0.000000 6.393337 6.323212 7.096049 0.000000 6.379856 4.894095 6.188120 2.284385 0.000000 2.876463 1.293461 1.285918 6.086102 5.047045 0.000000 5.680290 5.088880 6.014525 1.292662 1.290862 4.945307 0.000000 3.761834 7.490200 6.339490 8.288996 9.059019 6.486237 8.055841 0.000000 4.254135 8.232587 6.752566 9.043713 9.862711 7.110808 8.834677 1.431302 0.000000 1.440393 5.464207 4.051317 7.057242 7.424910 4.310158 6.558726 2.444552 2.816706 0.000000 2.468582 6.087958 5.048973 7.259905 7.806940 5.098544 6.881134 1.415651 2.456021 1.408788 0.000000 1.381638 3.632083 2.937630 5.030442 5.038687 2.550796 4.299939 4.510527 5.141751 2.446835 3.174548 0.000000 3.718813 7.743020 6.005931 8.858144 9.531894 6.530352 8.557739 2.455582 1.416781 2.412711 2.812340 4.695218 0.000000 2.432796 6.409992 4.639432 7.915309 8.362535 5.170270 7.474871 2.858992 2.472969 1.403355 2.460127 3.454501 1.413132 0.000000 2.414967 2.367302 2.384236 4.791913 4.174202 1.483990 3.770117 5.827171 6.510154 3.741196 4.438896 1.430494 6.020586 4.707348 0.000000 5.006954 8.394073 7.519707 8.861683 9.747536 7.526991 8.731728 1.517109 2.563731 3.833841 2.540093 5.600218 3.853648 4.375974 6.835035 0.000000 5.770901 9.737029 8.236955 10.282730 11.254832 8.624031 10.179272 2.562680 1.517472 4.334059 3.853022 6.637530 2.544176 3.855924 8.017480 2.981802 0.000000 2.466825 4.783194 4.322155 4.174064 4.804394 3.831338 3.778742 4.441065 5.084332 2.890734 3.309916 1.422406 4.797236 3.795180 2.450970 5.399451 6.473244 0.000000 3.709435 2.776847 3.563328 3.641344 2.769760 2.460765 2.486285 6.817885 7.567341 4.910048 5.463584 2.469400 7.143870 5.880114 1.405261 7.700977 9.042276 2.834324 0.000000 4.202446 4.164708 4.745608 2.372591 2.375689 3.755472 1.477974 6.740404 7.493885 5.111210 5.512028 2.821970 7.174897 6.050100 2.419713 7.528298 8.888153 2.429266 1.405822 0.000000 3.736073 5.004666 5.064403 2.773801 3.653357 4.305001 2.497460 5.676968 6.374003 4.289021 4.592958 2.455367 6.134494 5.163947 2.822250 6.464461 7.698171 1.400905 2.460692 1.414416 0.000000 2.693606 5.671377 5.038953 6.859795 7.317548 4.854537 6.447507 2.183398 3.454020 2.172938 1.095572 3.102388 3.907570 3.443927 4.172641 2.750484 4.742403 3.249058 5.077510 5.141524 4.356888 0.000000 4.596622 8.552931 6.668282 9.637001 10.337345 7.308630 9.363362 3.446453 2.172308 3.405956 3.908053 5.568657 1.095732 2.168305 6.855249 4.732817 2.736369 5.659654 7.975345 8.002122 6.957853 5.003219 0.000000 2.642543 6.274080 4.299107 8.038814 8.334116 4.995096 7.526492 3.952147 3.470500 2.169607 3.445037 3.596652 2.197227 1.093451 4.669391 5.468951 4.740484 4.080911 5.846238 6.119640 5.369056 4.335762 2.524072 0.000000 4.975872 7.952259 7.367315 8.411176 9.221434 7.214926 8.257906 2.178404 3.483094 4.042885 2.636883 5.408153 4.633817 4.882567 6.513063 1.102639 4.074041 5.217887 7.282503 7.118014 6.160205 2.382352 5.604121 5.950996 0.000000 5.715089 9.186548 8.331098 8.946763 10.070010 8.291745 8.974373 2.180855 2.886089 4.493067 3.284603 6.168507 4.222872 4.900190 7.457779 1.106741 2.941022 5.729056 8.212007 7.861194 6.683260 3.535340 4.986567 5.979295 1.785966 0.000000 5.668300 9.000247 8.044312 9.921722 10.714729 8.157308 9.740079 2.179352 2.885598 4.482851 3.275696 6.422981 4.213568 4.886636 7.617759 1.106717 2.945975 6.372181 8.570520 8.503000 7.489671 3.515505 4.975232 5.957915 1.784907 1.774513 0.000000 6.289053 10.234617 8.880524 10.138543 11.307980 9.141622 10.169864 2.884859 2.183509 4.859051 4.219663 6.976283 3.293006 4.521911 8.384778 2.941122 1.106856 6.594392 9.285163 8.970186 7.699206 4.996999 3.524278 5.436418 4.004490 2.490072 3.061193 0.000000 6.241167 10.260896 8.588575 10.848797 11.818627 9.090403 10.744237 3.479817 2.175059 4.834650 4.630925 7.151439 2.637033 4.049168 8.527957 4.073449 1.102640 7.014998 9.580975 9.444053 8.251608 5.609447 2.363378 4.743645 5.157820 4.003577 4.011315 1.785566 0.000000 6.251606 10.075178 8.616526 11.016370 11.893996 9.026166 10.859531 2.891276 2.181921 4.853815 4.220535 7.208437 3.276801 4.506558 8.534123 2.953057 1.106929 7.166570 9.611150 9.545222 8.415779 4.993236 3.499016 5.410647 4.017302 3.068070 2.506740 1.775141 1.784627 0.000000 2.715980 5.742132 5.023121 4.835257 5.775581 4.717650 4.662041 3.692265 4.239403 2.555220 2.811403 2.173364 4.056613 3.298249 3.440085 4.662930 5.546376 1.092927 3.927213 3.424464 2.167261 2.985743 4.910117 3.762835 4.635279 4.868624 5.668527 5.590247 6.084861 6.304813 0.000000 4.585938 2.481397 3.838413 3.989542 2.449907 2.654153 2.707631 7.814003 8.583301 5.872672 6.434184 3.459998 8.135004 6.833628 2.173191 8.668363 10.070892 3.927237 1.093007 2.178388 3.451897 5.990357 8.952616 6.731539 8.195721 9.218977 9.503827 10.342280 10.608445 10.604701 5.020100 0.000000 4.641197 6.065931 6.139245 2.429377 3.976459 5.396937 2.695299 6.019329 6.682319 4.962234 5.120245 3.453984 6.543129 5.741562 3.914857 6.679624 7.881645 2.180513 3.439869 2.169667 1.093026 4.914199 7.323194 6.004513 6.396748 6.721527 7.755718 7.734110 8.432529 8.654984 2.520722 4.340157 0.000000 C14H12N2O5 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 0 276.1601999999998 AuxInfo=1/0/N:17,16,13,21,14,18,11,19,9,8,20,10,15,12,7,6,4,5,2,3,1/E:(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1/rA:33OO1O1O1O1NNC3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHH/rB:;;;;s2s3;s4s5;;s8;s1;s8s10;s1;s9;s10s13;s6s12;s8;s9;s12;s15;s7s19;s18s20;s11;s13;s14;s16;s16;s16;s17;s17;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5102397 0.1524699 0.1280848 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 59130 LenC2= 9495 LenP2D= 30477. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 3.77D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 225 225 225 225 225 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1024.26056156624 -1024.46869713223 -0.208135565988 -1024.78508807287 -0.316390940642 -1022.03374457265 2.751343500219 -1024.62395406085 -2.590209488203 -1024.78281012117 -0.158856060320 -1024.74942016288 0.033389958291 -1024.86601949237 -0.116599329483 -1024.87228256077 -0.006263068408 -1024.87290487914 -0.000622318362 -1024.87329375423 -0.000388875093 -1024.87331641519 -0.000022660965 -1024.87309477169 0.000221643500 -1024.87309443294 0.000000338751 -1024.87309499705 -0.000000564110 -1024.87309429531 0.000000701746 -1024.87309534808 -0.000001052775 -1024.87309539034 -0.000000042262 -1024.87309539027 0.000000000074 -1024.87309539101 -0.000000000737 -1024.87309539107 -0.000000000065 -1024.87309539108 -0.000000000006 -1024.87309539 22 1.020282491259e+03 -5.510787169735e+03 1.907024850140e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676156. IVT= 186076 IEndB= 186076 NGot= 939524096 MDV= 561336761 LenX= 561336761 LenY= 561281564 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523528 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384500048. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.19D-14 1.00D-09 XBig12= 8.45D+02 1.20D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.19D-14 1.00D-09 XBig12= 1.04D+03 1.14D+01. 99 vectors produced by pass 2 Test12= 1.19D-14 1.00D-09 XBig12= 2.56D+00 1.08D-01. 99 vectors produced by pass 3 Test12= 1.19D-14 1.00D-09 XBig12= 2.09D-03 3.82D-03. 82 vectors produced by pass 4 Test12= 1.19D-14 1.00D-09 XBig12= 6.18D-07 4.87D-05. 24 vectors produced by pass 5 Test12= 1.19D-14 1.00D-09 XBig12= 5.41D-11 7.15D-07. 3 vectors produced by pass 6 Test12= 1.19D-14 1.00D-09 XBig12= 9.28D-15 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 505 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 297.081 2.339 188.409 -16.572 -4.596 127.576 573.769 3.392 439.605 -83.186 -8.114 263.355 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2546.100S Sun Feb 4 11:57:49 2018 -18.84673 -18.81193 -18.81031 -18.81020 -18.80971 -14.22371 -14.22236 -10.03450 -10.00217 -9.99481 -9.99290 -9.96822 -9.96604 -9.95895 -9.94431 -9.93986 -9.93463 -9.93327 -9.93112 -9.91481 -9.91297 -1.12134 -1.11996 -1.03231 -0.96519 -0.96476 -0.85061 -0.81248 -0.78056 -0.75456 -0.73407 -0.72000 -0.67627 -0.67145 -0.65577 -0.63246 -0.60191 -0.57419 -0.56259 -0.54246 -0.51975 -0.50375 -0.49893 -0.48213 -0.48068 -0.47266 -0.46263 -0.45403 -0.44931 -0.44200 -0.43990 -0.42132 -0.41076 -0.40855 -0.40368 -0.39410 -0.38410 -0.37538 -0.36965 -0.36644 -0.36415 -0.34175 -0.33400 -0.32288 -0.32183 -0.29096 -0.27678 -0.27660 -0.26890 -0.26344 -0.25758 -0.24865 -0.24748 -0.24485 -0.23303 -0.14898 -0.14609 -0.08338 -0.06470 -0.06201 -0.05552 0.01355 0.04136 0.05566 0.06241 0.06514 0.06946 0.08280 0.09528 0.09931 0.10824 0.11927 0.12234 0.12485 0.12693 0.13297 0.13697 0.14496 0.14586 0.14674 0.15246 0.15592 0.17780 0.18591 0.19095 0.19485 0.20613 0.21279 0.21935 0.22274 0.22920 0.24067 0.26209 0.26270 0.26578 0.27261 0.27783 0.28156 0.29352 0.29797 0.29913 0.31611 0.32488 0.33000 0.33618 0.33824 0.34269 0.34850 0.35235 0.35425 0.35745 0.36071 0.36583 0.37118 0.37441 0.38907 0.39357 0.39953 0.40920 0.41350 0.42471 0.44242 0.44583 0.46301 0.46880 0.48209 0.48984 0.50293 0.50561 0.51894 0.52820 0.53278 0.53976 0.55041 0.55464 0.56064 0.57954 0.59411 0.60119 0.61012 0.61649 0.62790 0.63968 0.66604 0.66757 0.67537 0.68460 0.69635 0.71707 0.72803 0.73957 0.75681 0.75987 0.79517 0.79685 0.81923 0.83142 0.84419 0.88187 0.89821 0.90035 0.91737 0.93343 0.94793 0.95330 0.97232 0.98170 0.99001 1.01088 1.02751 1.04760 1.06147 1.07128 1.08186 1.10673 1.13247 1.15995 1.17300 1.19491 1.20251 1.22842 1.26985 1.30154 1.33701 1.35176 1.37751 1.40968 1.43612 1.53501 1.55720 1.70313 1.74725 1.79442 22.20335 22.28781 22.49346 22.50140 22.53920 22.55873 22.59935 22.60840 22.62274 22.65235 22.65731 22.67801 22.72509 22.76776 31.31362 31.34235 41.43746 41.44199 41.52484 41.54407 41.55051 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O O O N N 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 -0.249896 -0.192696 -0.164624 -0.205261 -0.198042 0.010020 0.019875 0.365670 0.319947 0.343624 -0.561457 0.215641 -0.383630 -0.387853 0.288989 -0.807260 -0.802605 -0.266381 -0.476862 0.428469 -0.383675 0.270745 0.241823 0.268035 0.235695 0.230336 0.234512 0.228806 0.233898 0.232260 0.286244 0.332122 0.293530 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O O N N C C C C C C C C C C C C C C -0.249896 -0.192696 -0.164624 -0.205261 -0.198042 0.010020 0.019875 0.365670 0.319947 0.343624 -0.290713 0.215641 -0.141807 -0.119817 0.288989 -0.106717 -0.107641 0.019863 -0.144739 0.428469 -0.090145 0.00000 3.39591924e+00 -1.30205420e+00 -2.50459872e-01 2.97080825e+02 2.33896903e+00 1.88408973e+02 -1.65717017e+01 -4.59589909e+00 1.27576465e+02 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