Gaussian 09 GINC-KIMIK2027 CBGUSER 000290156 EM64L-G09RevD.01 12-Apr-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 266.19009999999986 0 1 AuxInfo=1/0/N:20,21,9,10,14,15,11,12,16,17,18,19,6,8,7,13,3,4,5,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,20.1,21.1/rA:36O1O1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s3s4;;s3;;s6;s6;s7s9;s7s10;s4;s8;s8;s13s14;s13s15;s1s6;s2s8;s18;s19;s9;s10;s11;s12;s14;s15;s16;s17;s3;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28077.inp" -scrdir="/scratch/" chk=000290156.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 000290156 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 3 3 4 4 6 6 6 7 7 8 8 8 9 9 10 10 11 12 13 13 14 14 15 15 16 17 18 19 20 20 20 21 21 21 18 19 5 7 30 5 13 9 10 18 11 12 14 15 19 11 22 12 23 24 25 16 17 16 26 17 27 28 29 20 21 31 32 33 34 35 36 1.2146 1.214 1.3561 1.4276 1.0312 1.2693 1.4383 1.4024 1.4075 1.4925 1.4078 1.4119 1.4031 1.4053 1.4965 1.3934 1.0918 1.3913 1.0971 1.0907 1.0879 1.4092 1.4062 1.3935 1.0908 1.394 1.0962 1.0905 1.0898 1.502 1.5018 1.0973 1.0973 1.1021 1.0974 1.0975 1.102 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 5 5 7 5 3 9 9 10 3 3 11 14 14 15 6 6 11 6 6 12 7 7 9 7 7 10 4 4 16 8 8 16 8 8 17 13 13 14 13 13 15 1 1 6 2 2 8 18 18 18 31 31 32 19 19 19 34 34 35 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 7 30 30 13 4 10 18 18 11 12 12 15 19 19 11 22 22 12 23 23 9 24 24 10 25 25 16 17 17 16 26 26 17 27 27 14 28 28 15 29 29 6 20 20 8 21 21 31 32 33 32 33 33 34 35 36 35 36 36 118.9316 122.0983 118.9344 118.1196 114.4145 119.2534 123.1015 117.6451 122.5685 116.815 120.6161 119.5584 122.7999 117.6415 120.8139 120.3884 118.7977 120.9741 118.8374 120.1885 119.309 120.4416 120.2494 119.0335 121.1648 119.8017 115.2711 123.9984 120.6222 120.5224 120.4598 119.0178 120.701 118.9973 120.3014 119.3898 119.8618 120.748 119.2061 120.459 120.3349 120.8671 121.0056 118.1273 120.8601 121.0744 118.0651 112.0306 112.017 110.5373 108.0472 106.9789 106.9649 112.0787 111.919 110.5773 107.9956 107.0924 106.9161 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 30 5 5 30 30 13 5 5 10 10 18 18 9 9 18 18 9 9 10 10 3 3 12 12 3 3 11 11 15 15 19 19 14 14 19 19 14 14 15 15 6 6 22 22 6 6 23 23 4 4 17 17 4 4 16 16 8 8 26 26 8 8 27 27 1 1 1 6 6 6 2 2 2 8 8 8 3 3 3 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 5 5 7 7 7 7 5 13 13 9 9 9 9 10 10 10 10 18 18 18 18 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 19 19 19 19 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 20 20 20 20 20 20 21 21 21 21 21 21 4 4 11 12 11 12 3 16 17 11 22 11 22 12 23 12 23 1 20 1 20 9 24 9 24 10 25 10 25 16 26 16 26 17 27 17 27 2 21 2 21 7 24 7 24 7 25 7 25 14 28 14 28 15 29 15 29 13 28 13 28 13 29 13 29 31 32 33 31 32 33 34 35 36 34 35 36 176.87 -0.9325 0.2784 -179.9378 178.1514 -2.0648 177.926 149.9893 -33.7832 0.0166 -179.9496 179.9807 0.0146 -0.0169 179.9679 -179.983 0.0018 -179.5198 0.5007 0.4449 -179.5346 179.7017 -0.3615 -0.0741 179.8628 -179.7147 0.2184 0.0736 -179.9933 0.0971 -179.8441 179.9508 0.0096 -0.0613 179.7855 -179.9225 -0.0758 -174.8882 5.3462 4.9682 -174.7974 0.0285 -179.9085 179.9952 0.0582 -0.0277 -179.9617 179.9876 0.0537 176.3796 -3.3953 0.0139 -179.761 -176.0141 3.909 0.0213 179.9444 -0.0734 179.6994 179.8686 -0.3585 0.0027 -179.9206 -179.8421 0.2347 -119.4346 118.9564 -0.2259 60.5449 -61.0641 179.7537 -121.9239 116.5702 -2.5132 57.8412 -63.6648 177.2519 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 183 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 63321 LenC2= 9312 LenP2D= 29639. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 5.37D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00358 0.00670 0.00739 0.00814 0.00863 0.00906 0.01227 0.01502 0.01656 0.01660 0.01784 0.01904 0.01975 0.01991 0.02002 0.02043 0.02051 0.02058 0.02065 0.02087 0.02092 0.02095 0.02106 0.02119 0.02122 0.02125 0.02127 0.03411 0.07211 0.07248 0.07346 0.07428 0.07631 0.14869 0.15832 0.15976 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16008 0.16016 0.16029 0.16056 0.16227 0.21722 0.22006 0.22144 0.22670 0.22971 0.23025 0.24011 0.24423 0.24962 0.24989 0.25000 0.25000 0.25001 0.25172 0.25722 0.26542 0.31842 0.32179 0.32428 0.33055 0.33455 0.33482 0.33963 0.33974 0.33979 0.34014 0.34109 0.34205 0.34612 0.34725 0.34742 0.34757 0.34892 0.35113 0.37784 0.40111 0.40892 0.41030 0.41244 0.41529 0.41894 0.42852 0.44339 0.44484 0.44856 0.45197 0.45612 0.45954 0.46836 0.49172 0.55962 0.68972 0.94909 0.97943 RFO step: Lambda=-3.52393246D-07. 1 2 3 0.00180270 0.00000187 0.00000000 0.00000143 0.00000031 0.00000031 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 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 2.39636 2.39524 2.57835 2.65627 1.95160 2.48474 2.69448 2.68840 2.68933 2.83297 2.68597 2.69060 2.68564 2.69461 2.83783 2.65464 2.06898 2.64862 2.06908 2.06417 2.07284 2.68484 2.69858 2.65791 2.06849 2.64669 2.06972 2.06841 2.06697 2.88391 2.88332 2.09013 2.09034 2.07936 2.08998 2.09035 2.07939 2.12935 2.04586 2.10796 1.99695 1.93491 2.06749 2.14520 2.07049 2.12444 2.06393 2.09481 2.07379 2.14013 2.06926 2.11796 2.09450 2.07072 2.11135 2.05821 2.11362 2.08340 2.08355 2.11623 2.09135 2.09350 2.09834 2.00738 2.18923 2.08658 2.10291 2.09966 2.08062 2.11411 2.05279 2.11628 2.10013 2.06336 2.11969 2.08886 2.08234 2.11198 2.10492 2.10357 2.07470 2.10396 2.10356 2.07567 1.94013 1.93963 1.90176 1.87560 1.90333 1.90272 1.94034 1.93883 1.90175 1.87526 1.90417 1.90285 -3.13308 0.00281 0.00090 3.14103 -3.13479 0.00534 -3.13835 -3.12033 0.02265 0.00060 -3.14133 -3.14046 0.00080 -0.00064 3.14146 3.14044 -0.00065 -3.13889 0.00164 0.00324 -3.13941 3.13890 -0.00125 -0.00121 -3.14136 -3.13899 0.00186 0.00117 -3.14116 0.00009 -3.14101 3.14133 0.00023 -0.00130 3.14022 3.14064 -0.00103 -3.13450 0.00755 0.00673 -3.13441 0.00032 3.14045 -3.14094 -0.00082 -0.00024 -3.14108 3.14084 -0.00001 3.14054 -0.00022 -0.00235 3.14008 3.14130 0.00067 0.00115 -3.13948 0.00172 -3.14073 -3.14036 0.00037 0.00067 3.14128 -3.14084 -0.00023 -2.10411 2.09087 -0.00608 1.03855 -1.04965 3.13658 -2.10891 2.08689 -0.00973 1.03223 -1.05516 3.13141 0.00014 0.00012 -0.00009 -0.00008 0.00004 -0.00011 -0.00004 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 -0.00003 0.00001 0.00002 -0.00015 -0.00032 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00004 0.00000 0.00002 0.00002 0.00002 -0.00005 0.00000 -0.00001 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 -0.00003 0.00002 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 0.00002 -0.00003 -0.00002 -0.00002 0.00001 0.00002 0.00000 0.00001 0.00003 0.00001 -0.00001 0.00000 -0.00004 0.00001 0.00001 0.00000 -0.00004 0.00001 -0.00001 -0.00005 -0.00001 -0.00001 0.00001 -0.00001 -0.00006 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00003 -0.00004 0.00000 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0.00001 0.00001 0.00012 0.00169 0.00190 0.00183 -0.00200 -0.00180 -0.00187 0.00178 0.00195 0.00161 0.00208 0.00225 0.00191 2.39644 2.39530 2.57825 2.65615 1.95165 2.48457 2.69450 2.68838 2.68936 2.83310 2.68598 2.69060 2.68561 2.69465 2.83800 2.65467 2.06898 2.64863 2.06907 2.06418 2.07286 2.68477 2.69860 2.65795 2.06850 2.64669 2.06970 2.06841 2.06698 2.88401 2.88342 2.09015 2.09034 2.07932 2.09002 2.09032 2.07936 2.12937 2.04579 2.10801 1.99660 1.93453 2.06754 2.14526 2.07039 2.12438 2.06397 2.09484 2.07384 2.14014 2.06921 2.11793 2.09457 2.07068 2.11132 2.05823 2.11363 2.08340 2.08355 2.11624 2.09134 2.09349 2.09836 2.00725 2.18930 2.08664 2.10284 2.09970 2.08065 2.11410 2.05284 2.11624 2.10014 2.06337 2.11967 2.08880 2.08233 2.11205 2.10486 2.10370 2.07462 2.10387 2.10369 2.07563 1.94001 1.93936 1.90181 1.87564 1.90348 1.90288 1.93985 1.93893 1.90179 1.87532 1.90426 1.90306 -3.13279 0.00305 0.00200 -3.14112 -3.13364 0.00642 -3.13789 -3.11953 0.02351 0.00060 -3.14139 -3.14045 0.00075 -0.00054 3.14142 3.14053 -0.00069 -3.14116 0.00306 0.00098 -3.13798 3.13884 -0.00135 -0.00120 -3.14139 -3.13883 0.00208 0.00126 -3.14101 0.00002 -3.14115 3.14137 0.00020 -0.00113 3.14028 3.14069 -0.00108 -3.13481 0.00694 0.00655 -3.13489 0.00027 3.14043 -3.14093 -0.00077 -0.00038 -3.14129 3.14083 -0.00008 3.14076 -0.00002 -0.00219 3.14022 3.14117 0.00044 0.00109 -3.13965 0.00163 -3.14080 -3.14037 0.00038 0.00057 3.14129 -3.14083 -0.00011 -2.10241 2.09278 -0.00425 1.03655 -1.05145 3.13471 -2.10713 2.08884 -0.00811 1.03430 -1.05291 3.13332 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000324 0.000036 0.006482 0.001803 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.730851e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 3 3 4 4 6 6 6 7 7 8 8 8 9 9 10 10 11 12 13 13 14 14 15 15 16 17 18 19 20 20 20 21 21 21 18 19 5 7 30 5 13 9 10 18 11 12 14 15 19 11 22 12 23 24 25 16 17 16 26 17 27 28 29 20 21 31 32 33 34 35 36 1.2681 1.2675 1.3644 1.4056 1.0327 1.3149 1.4259 1.4226 1.4231 1.4991 1.4214 1.4238 1.4212 1.4259 1.5017 1.4048 1.0949 1.4016 1.0949 1.0923 1.0969 1.4208 1.428 1.4065 1.0946 1.4006 1.0952 1.0946 1.0938 1.5261 1.5258 1.1061 1.1062 1.1004 1.106 1.1062 1.1004 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 5 5 7 5 3 9 9 10 3 3 11 14 14 15 6 6 11 6 6 12 7 7 9 7 7 10 4 4 16 8 8 16 8 8 17 13 13 14 13 13 15 1 1 6 2 2 8 18 18 18 31 31 32 19 19 19 34 34 35 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 7 30 30 13 4 10 18 18 11 12 12 15 19 19 11 22 22 12 23 23 9 24 24 10 25 25 16 17 17 16 26 26 17 27 27 14 28 28 15 29 29 6 20 20 8 21 21 31 32 33 32 33 33 34 35 36 35 36 36 122.0027 117.2193 120.7772 114.4166 110.862 118.4586 122.9108 118.6306 121.7217 118.2544 120.0239 118.8194 122.6207 118.5599 121.3504 120.0059 118.6437 120.9715 117.9269 121.1016 119.3701 119.3786 121.2513 119.8254 119.9488 120.2258 115.0143 125.4336 119.552 120.4878 120.3018 119.2105 121.1295 117.6164 121.2541 120.3284 118.2221 121.4495 119.6829 119.3093 121.0078 120.6028 120.5259 118.8713 120.5481 120.5249 118.9271 111.1612 111.1324 108.9631 107.4641 109.053 109.0177 111.1732 111.0867 108.9624 107.4447 109.1008 109.0254 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 30 5 5 30 30 13 5 5 10 10 18 18 9 9 18 18 9 9 10 10 3 3 12 12 3 3 11 11 15 15 19 19 14 14 19 19 14 14 15 15 6 6 22 22 6 6 23 23 4 4 17 17 4 4 16 16 8 8 26 26 8 8 27 27 1 1 1 6 6 6 2 2 2 8 8 3 3 3 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 5 5 7 7 7 7 5 13 13 9 9 9 9 10 10 10 10 18 18 18 18 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 19 19 19 19 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 20 20 20 20 20 20 21 21 21 21 21 4 4 11 12 11 12 3 16 17 11 22 11 22 12 23 12 23 1 20 1 20 9 24 9 24 10 25 10 25 16 26 16 26 17 27 17 27 2 21 2 21 7 24 7 24 7 25 7 25 14 28 14 28 15 29 15 29 13 28 13 28 13 29 13 29 31 32 33 31 32 33 34 35 36 34 35 -179.5125 0.1608 0.0514 -180.032 -179.6104 0.3062 -179.8144 -178.7817 1.2978 0.0343 -179.9848 -179.9351 0.0458 -0.0366 179.9923 179.9341 -0.037 -179.8449 0.0941 0.1858 -179.8752 179.846 -0.0717 -0.0692 -179.9869 -179.851 0.1065 0.0671 -179.9754 0.0054 -179.9663 179.9848 0.0131 -0.0745 179.9213 179.9453 -0.059 -179.5938 0.4323 0.3856 -179.5882 0.0183 179.9344 -179.9629 -0.0467 -0.0135 -179.9709 179.9567 -0.0007 179.9397 -0.0124 -0.1346 179.9132 179.9833 0.0384 0.066 -179.8788 0.0988 -179.9506 -179.9291 0.0215 0.0384 179.9824 -179.9571 -0.0132 -120.5563 119.7983 -0.3482 59.5046 -60.1407 179.7128 -120.8317 119.5699 -0.5572 59.1422 -60.4562 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.19009999999986 AuxInfo=1/0/N:20,21,9,10,14,15,11,12,16,17,18,19,6,8,7,13,3,4,5,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,20.1,21.1/rA:36O1O1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s3s4;;s3;;s6;s6;s7s9;s7s10;s4;s8;s8;s13s14;s13s15;s1s6;s2s8;s18;s19;s9;s10;s11;s12;s14;s15;s16;s17;s3;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.803233 0.000000 6.380943 8.356195 0.000000 8.515358 6.422470 2.207470 0.000000 7.348574 7.019540 1.356077 1.269283 0.000000 2.358649 11.455400 4.227462 6.266237 5.057400 0.000000 4.996582 9.271450 1.427592 3.520295 2.397921 2.800997 0.000000 12.170374 2.361527 6.309493 4.231566 5.017352 9.815595 7.382320 0.000000 3.635930 10.212550 3.744010 5.496948 4.233340 1.402353 2.417420 8.693384 0.000000 2.776296 11.628012 3.696181 5.887178 4.811692 1.407459 2.415750 9.792300 2.424165 0.000000 4.789461 9.037263 2.486678 4.107027 2.841438 2.431073 1.407778 7.396065 1.393410 2.804091 0.000000 4.167458 10.628190 2.418691 4.625060 3.659069 2.435599 1.411912 8.676088 2.808941 1.391279 2.449469 0.000000 9.654771 4.997796 3.543026 1.438277 2.323911 7.337985 4.721548 2.797751 6.385995 7.133701 5.007718 5.943897 0.000000 11.998973 3.635294 5.872419 3.694057 4.702190 9.677795 7.082745 1.403115 8.676674 9.484844 7.322464 8.276293 2.419719 0.000000 11.158176 2.780311 5.599183 3.762071 4.270192 8.805906 6.522820 1.405338 7.633490 8.891927 6.387720 7.864943 2.415316 2.426763 0.000000 10.804551 4.788509 4.577248 2.405163 3.508139 8.519796 5.846771 2.428326 7.619310 8.223306 6.240606 6.975505 1.409155 1.393537 2.804214 0.000000 9.854804 4.173597 4.219220 2.511559 2.900205 7.506621 5.149255 2.432836 6.396207 7.526403 5.102580 6.478649 1.406209 2.809322 1.394017 2.445784 0.000000 1.214632 12.753094 5.717703 7.752748 6.533728 1.492544 4.292410 11.208327 2.545670 2.481542 3.818389 3.775624 8.794570 11.119795 10.158379 9.985737 8.893824 0.000000 13.539150 1.213982 7.791328 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2.176393 6.653263 2.181432 3.924332 1.092310 3.449549 4.468579 6.820384 5.437508 5.875043 4.192744 4.745528 7.950841 5.059203 9.258700 2.496432 5.019019 0.000000 4.885802 11.024746 2.652469 4.679614 4.016029 3.451891 2.188552 8.915203 3.919643 2.171525 3.457362 1.096898 6.076836 8.360852 8.204682 6.990874 6.811811 4.684505 10.411241 6.032484 11.325812 5.014447 2.519383 4.353494 0.000000 13.156859 4.058917 6.769647 4.563973 5.705784 10.829176 8.082064 2.188076 9.900890 10.479882 8.506176 9.180306 3.438812 1.094598 3.448954 2.163114 3.930003 12.305170 2.801310 12.893428 2.643375 10.366129 11.358385 7.870737 9.118536 0.000000 11.531840 2.462927 6.261283 4.706140 4.900485 9.139300 7.038546 2.163500 7.851690 9.377556 6.692254 8.443463 3.449626 3.430250 1.095248 3.917172 2.180118 10.417278 2.674374 10.517410 4.192646 7.876054 10.443410 5.686949 8.903035 4.338339 0.000000 11.081082 5.843506 4.634192 2.562314 3.868684 8.858447 6.025036 3.455641 8.136943 8.309441 6.738996 6.949308 2.165033 2.186950 3.916585 1.094553 3.442851 10.357004 4.747356 11.143854 5.068394 8.792378 9.102095 6.353401 6.750261 2.511861 5.011546 0.000000 9.073809 4.893452 3.836169 2.797859 2.519124 6.669554 4.511318 3.457435 5.444624 6.847848 4.206561 5.922753 2.182861 3.929155 2.176314 3.448588 1.093794 8.005259 4.692884 8.264122 6.040647 5.631192 7.911464 3.263836 6.437300 5.023675 2.532295 4.337071 0.000000 6.854146 8.797972 1.032741 2.325818 2.053573 4.840327 2.127910 6.592428 4.565466 4.029599 3.403607 2.633786 3.749390 5.961378 6.028220 4.583324 4.680899 6.308425 8.094081 7.366394 8.942381 5.520434 4.747208 3.735772 2.410255 6.708533 6.848646 4.365874 4.561787 0.000000 3.163064 12.557169 6.628721 8.440462 7.143255 2.903701 5.299870 11.363031 2.978903 4.240618 4.313524 5.266722 9.234414 11.590593 10.074271 10.615286 8.934012 2.184264 12.570209 1.106052 13.941188 2.427003 4.669432 4.824234 6.275972 12.634119 10.108926 10.984303 7.935988 7.397643 0.000000 3.158748 12.564039 6.637846 8.453401 7.153484 2.907776 5.307571 11.376328 2.985906 4.244378 4.321605 5.272411 9.247099 11.609871 10.080154 10.634582 8.938781 2.183984 12.583464 1.106160 13.961395 2.434218 4.671293 4.833289 6.281366 12.657353 10.109138 11.007814 7.932402 7.407826 1.783616 0.000000 2.528309 14.060994 7.681137 9.650121 8.366369 3.512526 6.285453 12.798460 4.093186 4.664397 5.497169 5.933289 10.551868 12.957542 11.528626 11.915549 10.343413 2.152006 14.042388 1.100351 15.396925 3.736927 4.743888 6.159225 6.834281 13.986401 11.599313 12.207637 9.362181 8.342747 1.796861 1.796555 0.000000 14.973840 3.163837 8.764956 6.599411 7.576439 12.599198 9.983426 2.903744 11.536713 12.412215 10.191206 11.181686 5.304701 2.973140 4.242226 4.311254 5.270340 14.029818 2.184075 14.446915 1.105969 11.843883 13.348277 9.409478 11.228937 2.423758 4.665195 4.833376 6.280490 8.838801 14.057217 14.192112 15.544490 0.000000 15.008504 3.156238 8.784755 6.614425 7.597614 12.632930 10.008858 2.911733 11.572480 12.440246 10.223393 11.205214 5.318626 2.984281 4.250934 4.324316 5.282221 14.066648 2.183137 14.488780 1.106167 11.883590 13.375087 9.443544 11.247198 2.432828 4.670891 4.846374 6.292052 8.853620 14.212343 14.122514 15.587872 1.783334 0.000000 15.833724 2.527671 9.799321 7.680215 8.526052 13.431037 10.935465 3.515191 12.271270 13.379019 10.975164 12.211906 6.292315 4.089950 4.667863 5.495137 5.937951 14.817893 2.151734 15.097900 1.100367 12.457121 14.363355 10.096244 12.359192 3.735241 4.740003 6.168304 6.842368 9.989280 14.712016 14.732167 16.193421 1.797341 1.796660 0.000000 1.1042575 0.0808326 0.0753945 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= 218 218 218 219 219 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 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= 12246 NPrTT= 63321 LenC2= 9266 LenP2D= 29431. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 5.69D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 218 218 219 219 219 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -931.737755009009 -931.074847673718 0.662907335291 -930.097989718151 0.976857955568 -931.980257811692 -1.882268093541 -932.100845407465 -0.120587595773 -932.133119061253 -0.032273653788 -932.143481922889 -0.010362861636 -932.144674641915 -0.001192719026 -932.144783650350 -0.000109008434 -932.144812839278 -0.000029188928 -932.144817170880 -0.000004331602 -932.144891706451 -0.000074535571 -932.144876561397 0.000015145054 -932.144893684419 -0.000017123022 -932.144894283169 -0.000000598749 -932.144894308653 -0.000000025484 -932.144894342501 -0.000000033848 -932.144894344863 -0.000000002363 -932.144894345092 -0.000000000229 -932.144894345089 0.000000000004 -932.144894345 20 9.286212932459e+02 -4.990049499093e+03 1.720318655028e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390602. IVT= 194302 IEndB= 194302 NGot= 939524096 MDV= 521132135 LenX= 521132135 LenY= 521074094 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.69127161e-01 -5.59910719e-01 -6.98522690e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.062195845 -0.045750941 -0.012031672 -0.009446015 0.054935121 0.054394376 0.017444952 0.008685312 0.003311586 -0.032851833 -0.024489489 -0.015720498 0.017734873 0.025829007 0.013052634 0.009225048 0.000770239 0.000568168 -0.017082524 -0.014749107 -0.004330253 -0.007920620 0.005052191 0.002720085 -0.001904625 0.007999914 0.002356687 0.007086491 -0.010188505 -0.002970329 -0.010285828 0.005965244 0.001502582 0.001080436 0.000013228 0.000066212 0.021073027 -0.010015640 -0.004563797 -0.005479130 -0.004423313 -0.008443075 0.004817073 0.007094588 0.009220601 0.000423192 -0.005151623 -0.002948236 0.003766454 0.005616071 0.006061203 -0.050835318 0.034922546 0.009105600 0.009878623 -0.044875225 -0.042895488 0.008885415 0.014899294 0.004996645 -0.017101355 -0.001089820 -0.005784888 0.000099526 0.001698371 0.000487518 -0.000133314 0.002233849 0.000645524 -0.002133353 -0.001410299 -0.000601516 -0.002117400 -0.005386781 -0.001679002 -0.001997162 -0.000496030 -0.001446127 -0.001801095 -0.000521514 -0.001106670 0.002498368 -0.002028085 -0.000631207 0.003583318 -0.000765071 0.001447130 -0.005983259 -0.000282299 -0.000416789 -0.004847191 0.000652426 0.003935429 -0.004580640 0.002884295 -0.003225822 0.000764753 -0.003230512 -0.000994665 0.001524185 -0.005845366 -0.000737605 0.002610795 -0.000476788 -0.005613132 0.001808290 0.001924715 0.002268791 0.062195845 0.015661118 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -932.161782153814 -932.161817408921 -0.000035255107 -932.161816174605 0.000001234316 -932.161817696750 -0.000001522145 -932.161817704786 -0.000000008036 -932.161817722825 -0.000000018039 -932.161817724247 -0.000000001422 -932.161817724381 -0.000000000133 -932.161817724382 -0.000000000001 -932.161817724389 -0.000000000007 -932.161817724 10 9.276693004282e+02 -4.963169424481e+03 1.707420457975e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390602. IVT= 194302 IEndB= 194302 NGot= 939524096 MDV= 521132135 LenX= 521132135 LenY= 521074094 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= 28920 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.755532 -18.753651 -14.100464 -14.091801 -14.050111 -9.993865 -9.992762 -9.983885 -9.960590 -9.933514 -9.933294 -9.930299 -9.929609 -9.928848 -9.928376 -9.927483 -9.925393 -9.923160 -9.922658 -9.903211 -9.902671 -1.013969 -0.949603 -0.947846 -0.884163 -0.806435 -0.790371 -0.738568 -0.707042 -0.701632 -0.698197 -0.681234 -0.665753 -0.639639 -0.597729 -0.584508 -0.563485 -0.553435 -0.521434 -0.512510 -0.507730 -0.491070 -0.444181 -0.437303 -0.426914 -0.424668 -0.420407 -0.416798 -0.410873 -0.401694 -0.400789 -0.399020 -0.392335 -0.376589 -0.371229 -0.366974 -0.364907 -0.362972 -0.350119 -0.344947 -0.337592 -0.332349 -0.325471 -0.320984 -0.315235 -0.313680 -0.289454 -0.253193 -0.247646 -0.246414 -0.223305 -0.205399 -0.204783 -0.203998 -0.127848 -0.092290 -0.076828 -0.059579 -0.053804 -0.006608 0.002673 0.042123 0.071656 0.077420 0.088313 0.093753 0.097761 0.099263 0.106786 0.123280 0.127723 0.130183 0.132231 0.134444 0.137690 0.146965 0.156978 0.160394 0.162060 0.168342 0.168894 0.173444 0.187202 0.192388 0.193279 0.201351 0.213575 0.224513 0.234377 0.243088 0.244291 0.248969 0.256385 0.262324 0.263507 0.268198 0.268980 0.282149 0.296507 0.299461 0.307750 0.310466 0.311588 0.315109 0.318704 0.322606 0.323357 0.334439 0.337240 0.342814 0.348415 0.354911 0.363725 0.364964 0.373075 0.379189 0.380193 0.382439 0.390224 0.391574 0.394743 0.399049 0.409885 0.419520 0.425669 0.429448 0.432442 0.440962 0.445669 0.447902 0.452037 0.464765 0.478683 0.486792 0.486940 0.498254 0.501888 0.517011 0.554681 0.578094 0.582545 0.587407 0.598955 0.610347 0.612064 0.615057 0.622373 0.623343 0.639305 0.660679 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H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13255 0.85915 0.97670 0.86646 1.16474 1.17566 1.02150 0.30461 0.36195 0.36590 1.13255 0.85915 0.97710 0.86763 1.35203 1.03914 0.96967 0.45400 0.24275 0.33204 1.15920 0.83095 0.83582 0.74795 0.94384 1.01671 1.12592 0.09523 0.25054 0.38883 1.15989 0.83008 0.89627 0.83700 0.87860 1.06936 0.91768 0.00439 0.27982 0.28726 1.16005 0.82994 0.91221 0.87780 0.84608 1.05903 0.89882 -0.03007 0.20787 0.24542 1.17436 0.81393 0.75273 0.46746 0.90248 0.88677 0.81789 -0.15225 -0.12327 0.14368 1.17440 0.81410 0.77095 0.29148 0.83804 0.91076 0.82430 -0.08906 -0.12859 0.10859 1.17438 0.81392 0.75513 0.46957 0.90522 0.88895 0.80407 -0.08297 -0.17216 0.13629 1.17440 0.81395 0.75218 0.58674 0.91903 0.90382 0.78240 -0.00975 0.17262 0.22501 1.17441 0.81401 0.75662 0.55750 0.94814 0.88760 0.76587 0.12851 0.11965 0.18118 1.17432 0.81409 0.74796 0.54926 0.94988 0.87656 0.80736 0.13252 0.12395 0.20459 1.17433 0.81411 0.74571 0.56431 0.91029 0.89959 0.82196 0.07685 0.17413 0.24057 1.17443 0.81403 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15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.229201 -0.226070 -0.394996 -0.160346 -0.007157 0.316208 0.485021 0.307604 -0.320400 -0.333482 -0.380484 -0.421850 0.173804 -0.327705 -0.334979 -0.364578 -0.299893 0.118817 0.124720 -0.788357 -0.788476 0.245678 0.281038 0.267509 0.230729 0.245400 0.278886 0.251479 0.261816 0.313302 0.237765 0.238030 0.262256 0.237901 0.238151 0.261860 0.00000 -5.36284781e-01 -8.08870872e-01 -4.04738637e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3631 -2.0559 -1.0287 2.6727 -154.6430 -117.8743 -121.9804 26.1492 11.3689 6.2466 -23.1437 13.6249 9.5189 26.1492 11.3689 6.2466 -365.7354 -85.5338 62.5412 81.9749 -87.0285 -20.2615 6.6550 -23.9948 8.5443 34.3460 -18711.7102 -1109.2279 -445.6353 1368.8080 174.7783 290.4540 -198.6309 -363.1929 -218.1564 -3007.0496 -2741.8298 -243.6527 -24.9342 -83.6390 65.0800 0 -932.1618177 4.033E-9 4.58E-5 -17.2068104,10.1297648,7.0770456,19.4413051,8.4524846,4.6441738 C01 [X(C16H15N3O2)] -0.5362848 -0.8088709 -0.4047386 @ 0.000100153 -0.000109393 0.000015502 -0.000000477 0.000107279 0.000059180 -0.000068474 -0.000008244 0.000005675 0.000126332 -0.000120950 -0.000057607 -0.000042840 0.000154561 0.000054878 -0.000020077 -0.000008836 0.000042837 -0.000067235 -0.000036185 -0.000026466 0.000007900 -0.000026693 -0.000032173 0.000011955 -0.000007223 0.000001596 -0.000007218 -0.000017833 0.000000155 0.000010551 0.000009358 0.000014783 0.000013772 0.000011756 0.000004389 0.000043126 0.000018817 0.000063333 -0.000035423 0.000020054 0.000004176 0.000040302 -0.000004864 -0.000008816 0.000045321 0.000009790 -0.000016631 -0.000029136 0.000044123 -0.000006196 -0.000115174 0.000142762 -0.000109683 0.000010573 -0.000138591 -0.000024138 0.000058796 0.000038786 0.000076663 -0.000088317 0.000021537 -0.000061364 -0.000008795 -0.000001575 0.000001321 0.000000607 0.000004421 0.000002897 -0.000006401 0.000001937 -0.000005463 -0.000003972 0.000002037 -0.000001849 0.000002202 -0.000001386 0.000003030 0.000001338 -0.000004867 -0.000000364 -0.000003394 -0.000003748 0.000008528 0.000010035 -0.000009467 0.000003821 -0.000007762 -0.000035122 -0.000017266 -0.000013379 -0.000007643 -0.000006384 -0.000013739 -0.000026678 -0.000010845 -0.000019366 -0.000013658 -0.000006417 0.000023668 0.000009266 0.000020520 0.000019816 -0.000013732 0.000013365 0.000024734 0.000000204 -0.000004984 266.19009999999986 AuxInfo=1/0/N:20,21,9,10,14,15,11,12,16,17,18,19,6,8,7,13,3,4,5,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,20.1,21.1/rA:36O1O1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s3s4;;s3;;s6;s6;s7s9;s7s10;s4;s8;s8;s13s14;s13s15;s1s6;s2s8;s18;s19;s9;s10;s11;s12;s14;s15;s16;s17;s3;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000290156 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C16H15N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.19009999999986 0 1 AuxInfo=1/0/N:20,21,9,10,14,15,11,12,16,17,18,19,6,8,7,13,3,4,5,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,20.1,21.1/rA:36O1O1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s3s4;;s3;;s6;s6;s7s9;s7s10;s4;s8;s8;s13s14;s13s15;s1s6;s2s8;s18;s19;s9;s10;s11;s12;s14;s15;s16;s17;s3;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28721.inp" -scrdir="/scratch/" chk=000290156-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 000290156 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000195 0.000061 0.098602 0.028659 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.972527e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1395.9178276126 240 564 240 74 74 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.19009999999986 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2.832128 0.000000 4.232504 10.684822 2.428553 4.626485 3.697190 2.458188 1.423807 8.713556 2.822752 1.401589 2.464277 0.000000 9.761762 5.085002 3.512074 1.425856 2.304762 7.409148 4.722394 2.844963 6.463485 7.158244 5.067761 5.935418 0.000000 12.213596 3.703732 5.902271 3.708755 4.754282 9.860041 7.163506 1.421177 8.882866 9.588947 7.497684 8.329685 2.452530 0.000000 11.224183 2.832227 5.553344 3.788092 4.194503 8.817734 6.488353 1.425928 7.617223 8.896969 6.352924 7.853113 2.445750 2.450869 0.000000 11.005143 4.862330 4.606558 2.401001 3.574770 8.694288 5.925550 2.454849 7.822522 8.317162 6.419337 7.019364 1.420756 1.406504 2.822386 0.000000 9.898428 4.232727 4.159431 2.536393 2.797623 7.494456 5.095187 2.461660 6.350585 7.514093 5.038254 6.453554 1.428025 2.835441 1.400569 2.461532 0.000000 1.268098 12.861875 5.745215 7.832392 6.604878 1.499146 4.340655 11.339075 2.566889 2.513424 3.853852 3.812289 8.876251 11.322833 10.174085 10.178719 8.885144 0.000000 13.711865 1.267508 7.801183 5.768376 6.488161 11.306493 8.871497 1.501716 10.128480 11.307557 8.845428 10.185348 4.345977 2.564349 2.517117 3.847576 3.816368 12.680368 0.000000 2.429606 12.979849 6.657698 8.583325 7.291625 2.604951 5.275959 11.698563 3.012334 3.898624 4.416915 5.062843 9.460909 11.861379 10.432169 10.830534 9.243148 1.526102 12.946838 0.000000 14.926296 2.428818 8.795417 6.647719 7.551431 12.531963 9.971395 2.607635 11.418065 12.415778 10.091567 11.217918 5.283513 3.009054 3.902773 4.415516 5.068856 13.944402 1.525787 14.297671 0.000000 4.060060 10.338580 4.620086 6.247289 4.932471 2.186430 3.426005 9.077351 1.094855 3.442446 2.155604 3.917571 6.962743 9.311894 7.793303 8.364006 6.631420 2.801951 10.306045 2.645010 11.669690 0.000000 2.467867 12.754115 4.604852 6.805505 5.837474 2.164183 3.446463 10.855739 3.428169 1.094912 3.926743 2.179156 8.102929 10.507009 9.932058 9.198078 8.541012 2.677033 12.313879 4.195380 13.380956 4.336322 0.000000 5.845230 8.120506 2.707293 3.850987 2.555475 3.459766 2.176393 6.653263 2.181432 3.924331 1.092309 3.449548 4.468579 6.820384 5.437508 5.875043 4.192744 4.745528 7.950842 5.059203 9.258700 2.496432 5.019019 0.000000 4.885802 11.024745 2.652468 4.679614 4.016028 3.451891 2.188552 8.915202 3.919643 2.171525 3.457362 1.096898 6.076835 8.360852 8.204681 6.990874 6.811810 4.684505 10.411241 6.032484 11.325811 5.014448 2.519383 4.353494 0.000000 13.156859 4.058918 6.769647 4.563973 5.705784 10.829175 8.082064 2.188076 9.900890 10.479882 8.506175 9.180306 3.438813 1.094598 3.448954 2.163114 3.930004 12.305170 2.801311 12.893428 2.643376 10.366129 11.358385 7.870737 9.118536 0.000000 11.531841 2.462926 6.261283 4.706140 4.900485 9.139300 7.038546 2.163500 7.851690 9.377556 6.692254 8.443463 3.449626 3.430250 1.095248 3.917172 2.180118 10.417279 2.674374 10.517410 4.192646 7.876053 10.443410 5.686950 8.903034 4.338340 0.000000 11.081082 5.843506 4.634192 2.562314 3.868684 8.858447 6.025036 3.455640 8.136943 8.309440 6.738996 6.949308 2.165034 2.186950 3.916585 1.094554 3.442851 10.357004 4.747357 11.143854 5.068394 8.792378 9.102095 6.353401 6.750260 2.511860 5.011547 0.000000 9.073809 4.893452 3.836169 2.797860 2.519124 6.669553 4.511318 3.457435 5.444624 6.847848 4.206561 5.922752 2.182860 3.929155 2.176314 3.448587 1.093793 8.005259 4.692885 8.264122 6.040647 5.631192 7.911464 3.263836 6.437300 5.023675 2.532295 4.337071 0.000000 6.854146 8.797972 1.032741 2.325818 2.053573 4.840327 2.127910 6.592427 4.565466 4.029599 3.403608 2.633787 3.749390 5.961378 6.028220 4.583324 4.680899 6.308425 8.094082 7.366394 8.942381 5.520434 4.747208 3.735772 2.410255 6.708532 6.848646 4.365874 4.561787 0.000000 3.163064 12.557168 6.628721 8.440462 7.143255 2.903701 5.299870 11.363030 2.978904 4.240618 4.313524 5.266722 9.234414 11.590593 10.074271 10.615286 8.934011 2.184265 12.570209 1.106052 13.941188 2.427003 4.669433 4.824234 6.275973 12.634119 10.108926 10.984303 7.935988 7.397644 0.000000 3.158748 12.564039 6.637846 8.453401 7.153484 2.907777 5.307571 11.376328 2.985907 4.244378 4.321605 5.272411 9.247099 11.609871 10.080154 10.634582 8.938780 2.183985 12.583464 1.106161 13.961396 2.434218 4.671294 4.833289 6.281366 12.657353 10.109138 11.007814 7.932402 7.407827 1.783617 0.000000 2.528309 14.060994 7.681137 9.650122 8.366369 3.512527 6.285453 12.798460 4.093187 4.664397 5.497170 5.933289 10.551868 12.957543 11.528626 11.915550 10.343412 2.152006 14.042388 1.100350 15.396925 3.736927 4.743889 6.159225 6.834281 13.986401 11.599313 12.207637 9.362181 8.342747 1.796862 1.796555 0.000000 14.973840 3.163837 8.764956 6.599410 7.576439 12.599197 9.983426 2.903744 11.536713 12.412214 10.191206 11.181686 5.304701 2.973139 4.242226 4.311253 5.270341 14.029817 2.184075 14.446915 1.105969 11.843883 13.348277 9.409478 11.228936 2.423758 4.665195 4.833376 6.280490 8.838800 14.057217 14.192112 15.544490 0.000000 15.008504 3.156239 8.784755 6.614425 7.597614 12.632929 10.008858 2.911733 11.572480 12.440245 10.223392 11.205214 5.318626 2.984281 4.250934 4.324316 5.282222 14.066648 2.183137 14.488780 1.106167 11.883590 13.375087 9.443544 11.247198 2.432828 4.670891 4.846374 6.292052 8.853619 14.212343 14.122514 15.587872 1.783334 0.000000 15.833725 2.527672 9.799321 7.680216 8.526053 13.431037 10.935465 3.515192 12.271270 13.379019 10.975164 12.211906 6.292315 4.089950 4.667863 5.495137 5.937952 14.817893 2.151734 15.097901 1.100367 12.457120 14.363355 10.096244 12.359191 3.735242 4.740004 6.168304 6.842369 9.989280 14.712016 14.732167 16.193422 1.797341 1.796661 0.000000 C16H15N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.19009999999986 AuxInfo=1/0/N:20,21,9,10,14,15,11,12,16,17,18,19,6,8,7,13,3,4,5,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,20.1,21.1/rA:36O1O1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s3s4;;s3;;s6;s6;s7s9;s7s10;s4;s8;s8;s13s14;s13s15;s1s6;s2s8;s18;s19;s9;s10;s11;s12;s14;s15;s16;s17;s3;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1042576 0.0808326 0.0753945 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= 12246 NPrTT= 63321 LenC2= 9266 LenP2D= 29431. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 5.69D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 219 219 219 219 219 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -931.747080398088 -930.102626243556 1.644454154532 -931.499257742575 -1.396631499018 -932.046755457528 -0.547497714954 -932.041859724370 0.004895733158 -932.120827931279 -0.078968206909 -932.159219159677 -0.038391228398 -932.161223296078 -0.002004136401 -932.161599671256 -0.000376375177 -932.161630453571 -0.000030782316 -932.161642564486 -0.000012110914 -932.161825123686 -0.000182559200 -932.161825044707 0.000000078979 -932.161825422299 -0.000000377592 -932.161825494056 -0.000000071757 -932.161825542055 -0.000000047999 -932.161825544208 -0.000000002153 -932.161825544260 -0.000000000052 -932.161825544277 -0.000000000018 -932.161825544308 -0.000000000030 -932.161825544 20 9.276691589214e+02 -4.963169059608e+03 1.707420247530e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425390998. IVT= 194698 IEndB= 194698 NGot= 939524096 MDV= 521131739 LenX= 521131739 LenY= 521073698 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523492 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425207174. 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.23D-14 1.00D-09 XBig12= 2.70D+03 4.78D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.23D-14 1.00D-09 XBig12= 6.35D+02 5.34D+00. 108 vectors produced by pass 2 Test12= 1.23D-14 1.00D-09 XBig12= 2.41D+00 1.57D-01. 108 vectors produced by pass 3 Test12= 1.23D-14 1.00D-09 XBig12= 1.29D-03 3.38D-03. 85 vectors produced by pass 4 Test12= 1.23D-14 1.00D-09 XBig12= 1.64D-07 3.92D-05. 17 vectors produced by pass 5 Test12= 1.23D-14 1.00D-09 XBig12= 1.39D-11 3.61D-07. 2 vectors produced by pass 6 Test12= 1.23D-14 1.00D-09 XBig12= 2.86D-15 4.44D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 536 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 289.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 574.861 -4.519 205.997 -0.482 -0.546 86.988 1102.229 -42.681 458.478 -1.174 -2.109 132.948 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2304.300S 2018-04-12T16:00:33.000+02:00 -18.75553 -18.75365 -14.10047 -14.09181 -14.05011 -9.99386 -9.99276 -9.98388 -9.96059 -9.93352 -9.93329 -9.93030 -9.92961 -9.92884 -9.92837 -9.92748 -9.92540 -9.92316 -9.92266 -9.90321 -9.90267 -1.01397 -0.94960 -0.94785 -0.88417 -0.80644 -0.79038 -0.73857 -0.70704 -0.70163 -0.69820 -0.68123 -0.66575 -0.63964 -0.59773 -0.58451 -0.56349 -0.55344 -0.52144 -0.51251 -0.50774 -0.49107 -0.44418 -0.43730 -0.42692 -0.42467 -0.42041 -0.41680 -0.41088 -0.40170 -0.40079 -0.39902 -0.39233 -0.37659 -0.37123 -0.36697 -0.36491 -0.36297 -0.35012 -0.34495 -0.33759 -0.33235 -0.32547 -0.32098 -0.31524 -0.31368 -0.28945 -0.25320 -0.24765 -0.24641 -0.22331 -0.20540 -0.20478 -0.20400 -0.12785 -0.09229 -0.07683 -0.05958 -0.05381 -0.00662 0.00267 0.04212 0.07165 0.07741 0.08830 0.09374 0.09775 0.09926 0.10677 0.12327 0.12772 0.13018 0.13223 0.13444 0.13769 0.14696 0.15697 0.16038 0.16205 0.16834 0.16888 0.17343 0.18718 0.19237 0.19326 0.20135 0.21356 0.22451 0.23437 0.24309 0.24429 0.24896 0.25638 0.26234 0.26350 0.26816 0.26896 0.28213 0.29648 0.29948 0.30770 0.31044 0.31158 0.31506 0.31865 0.32260 0.32333 0.33441 0.33724 0.34280 0.34840 0.35491 0.36373 0.36496 0.37309 0.37917 0.38020 0.38244 0.39021 0.39157 0.39473 0.39904 0.40991 0.41950 0.42567 0.42942 0.43246 0.44095 0.44566 0.44789 0.45204 0.46473 0.47869 0.48679 0.48693 0.49826 0.50188 0.51701 0.55469 0.57811 0.58255 0.58742 0.59895 0.61034 0.61206 0.61504 0.62238 0.62336 0.63935 0.66072 0.67225 0.69094 0.70563 0.73122 0.74695 0.75580 0.75891 0.77719 0.79820 0.81864 0.82386 0.85733 0.86201 0.88779 0.89352 0.90277 0.91396 0.92278 0.93888 0.95057 0.96366 0.99330 1.00335 1.01877 1.03559 1.04465 1.05147 1.05198 1.08255 1.09329 1.09973 1.10542 1.10815 1.12878 1.14535 1.17103 1.20628 1.23336 1.27085 1.29502 1.32462 1.34897 1.35375 1.43496 1.45467 1.48573 1.50809 1.65280 1.65433 22.26085 22.27118 22.48369 22.48781 22.55117 22.55671 22.55964 22.56829 22.60588 22.60705 22.64673 22.64973 22.70395 22.70939 22.75397 22.76452 31.36024 31.49598 31.55175 41.53682 41.53865 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.229208 -0.226052 -0.394985 -0.160327 -0.007155 0.316424 0.485043 0.307752 -0.320596 -0.333560 -0.380673 -0.421780 0.173895 -0.327865 -0.335020 -0.364633 -0.300009 0.118788 0.124678 -0.788346 -0.788473 0.245721 0.281074 0.267569 0.230744 0.245411 0.278921 0.251506 0.261886 0.313300 0.237769 0.238035 0.262252 0.237902 0.238154 0.261855 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 N N N C C C C C C C C C C C C C C C C -0.229208 -0.226052 -0.081685 -0.160327 -0.007155 0.316424 0.485043 0.307752 -0.074875 -0.052486 -0.113104 -0.191036 0.173895 -0.082454 -0.056098 -0.113127 -0.038123 0.118788 0.124678 -0.050289 -0.050561 0.00000 -5.38197497e-01 -9.02704146e-01 3.19487667e-02 5.74861433e+02 -4.51910010e+00 2.05996761e+02 -4.82354033e-01 -5.45605871e-01 8.69878954e+01 -5.7644 -0.0011 -0.0008 0.0007 1.8902 3.1489 20.2380 27.9256 33.4225 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.1924 27.9061 33.4206 58.3918 69.1691 71.3344 116.9108 119.2327 141.4833 141.6423 171.9027 187.5193 208.7903 212.4104 238.5710 290.3858 326.2742 339.8799 387.2517 404.1294 408.1392 409.8681 457.7385 475.7965 496.7704 510.1909 543.0962 585.5664 591.1845 595.9340 604.8067 629.0914 636.7410 685.1493 730.3183 732.4228 740.8619 750.7924 814.3712 840.2440 846.3849 849.0724 873.1606 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