Gaussian 09 GINC-KIMIK2026 CBGUSER 000266167 EM64L-G09RevD.01 4-Mar-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 240.17269999999985 0 1 AuxInfo=1/0/N:19,18,16,17,13,14,6,7,9,10,15,12,5,8,11,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1/rA:33OO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s1;s6s8;s7s8;s2s3s5;;s12;s12;s4s12;s13;s14;s16s17;s1;s6;s7;s9;s10;s13;s14;s3;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2064.inp" -scrdir="/scratch/" chk=000266167.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 000266167 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 3 3 4 5 5 5 6 6 7 7 8 8 9 10 12 12 12 13 13 14 14 15 16 16 17 17 18 19 19 19 8 19 11 4 11 26 15 6 7 11 9 20 10 21 9 10 22 23 13 14 15 16 24 17 25 27 18 28 18 29 30 31 32 33 1.3706 1.4501 1.2054 1.3675 1.4339 1.0273 1.3065 1.4007 1.4073 1.4941 1.3961 1.0934 1.387 1.0921 1.4023 1.4142 1.0851 1.0883 1.4072 1.4053 1.4769 1.3962 1.0879 1.3969 1.0936 1.0997 1.3991 1.0886 1.3982 1.0892 1.0881 1.0939 1.0936 1.0985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 4 4 11 3 6 6 7 5 5 9 5 5 10 1 1 9 6 6 8 7 7 8 2 2 3 13 13 14 12 12 16 12 12 17 4 4 12 13 13 18 14 14 18 16 16 17 1 1 1 31 31 32 1 3 3 3 4 5 5 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 19 19 19 19 11 26 26 15 7 11 11 9 20 20 10 21 21 9 10 10 8 22 22 8 23 23 3 5 5 14 15 15 16 24 24 17 25 25 12 27 27 18 28 28 18 29 29 17 30 30 31 32 33 32 33 33 118.1707 118.632 121.6989 119.6384 119.3169 120.3114 118.6414 120.9789 120.4826 119.7572 119.76 120.2452 119.899 119.8522 125.6027 112.5807 121.8165 118.4431 119.9244 121.6299 118.6882 121.9105 119.3989 123.5249 125.3136 111.1523 119.5557 118.496 121.9482 120.0298 120.3121 119.6581 120.0287 119.7659 120.2054 119.004 125.8547 115.1413 120.2468 119.8299 119.9233 120.281 119.6973 120.0216 119.858 120.0507 120.0913 110.3138 110.3128 101.6417 112.1163 110.9619 111.0251 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 8 8 8 11 26 4 4 26 26 3 3 7 7 11 11 6 6 11 11 6 6 7 7 5 5 20 20 5 5 21 21 1 1 10 10 1 1 9 9 14 14 15 15 13 13 15 15 13 13 14 14 12 12 24 24 12 12 25 25 13 13 28 28 14 14 29 29 1 1 1 1 1 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 8 8 19 19 19 4 4 11 11 11 11 15 15 6 6 6 6 7 7 7 7 11 11 11 11 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 9 10 31 32 33 15 15 2 5 2 5 12 27 9 20 9 20 10 21 10 21 2 3 2 3 8 22 8 22 8 23 8 23 6 22 6 22 7 23 7 23 16 24 16 24 17 25 17 25 4 27 4 27 18 28 18 28 18 29 18 29 17 30 17 30 16 30 16 30 1.3492 -178.7547 61.6363 -62.7735 179.3953 178.1161 0.1369 -3.1928 177.8588 174.8292 -4.1193 179.6468 -0.336 1.4043 -178.4127 178.4294 -1.3876 -1.1474 178.1554 -178.1021 1.2007 -56.6984 122.2273 120.3061 -60.7682 -0.8345 179.7382 178.9825 -0.4448 0.3365 179.7696 -178.9666 0.4665 179.909 -0.674 0.0219 179.4389 -179.6755 0.8768 0.2251 -179.2226 -0.0125 179.9965 -179.9849 0.0242 0.0122 -179.9914 179.9835 -0.0201 -179.0314 0.9531 0.9969 -179.0185 0.006 -179.9929 179.9971 -0.0019 -0.0054 179.9939 179.9983 -0.0025 0.0009 -179.9997 179.9998 -0.0008 -0.0012 179.9994 179.9995 0.0001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 198 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= 10153 NPrTT= 52444 LenC2= 8036 LenP2D= 25905. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 6.80D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00442 0.00995 0.01071 0.01117 0.01426 0.01685 0.01716 0.01724 0.01841 0.01984 0.02019 0.02038 0.02048 0.02063 0.02077 0.02086 0.02095 0.02103 0.02106 0.02114 0.02115 0.02120 0.02121 0.02123 0.02172 0.02206 0.02958 0.04674 0.09957 0.10610 0.15171 0.15621 0.15977 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16023 0.16030 0.16061 0.16570 0.21528 0.21997 0.22000 0.22027 0.22097 0.22880 0.23147 0.23506 0.23996 0.24312 0.24998 0.25036 0.25290 0.27527 0.29151 0.33716 0.33837 0.34091 0.34375 0.34405 0.34415 0.34472 0.34709 0.34908 0.34939 0.34995 0.35040 0.35080 0.35132 0.35506 0.38785 0.39183 0.41219 0.41502 0.41643 0.42495 0.43486 0.44535 0.44850 0.44963 0.45414 0.45827 0.45949 0.47033 0.48979 0.51332 0.53084 0.65482 0.88966 RFO step: Lambda=-1.70783105D-07. 1 2 3 0.00224537 0.00000252 0.00000000 0.00000111 0.00000081 0.00000081 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 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 2.64135 2.77292 2.38284 2.60740 2.67023 1.94838 2.48974 2.67749 2.69183 2.83778 2.66108 2.06926 2.65354 2.07277 2.68200 2.68168 2.06693 2.06721 2.68783 2.69324 2.77439 2.66705 2.07437 2.65972 2.06871 2.09915 2.67202 2.07045 2.68016 2.07062 2.07057 2.09148 2.09165 2.07771 2.05604 2.10549 2.09980 2.07541 2.04859 2.06722 2.04660 2.16893 2.11872 2.05827 2.10618 2.10950 2.11089 2.06168 2.17652 2.01133 2.09530 2.08299 2.08586 2.11434 2.09232 2.12150 2.06927 2.14339 2.14451 1.99500 2.07903 2.08184 2.12232 2.10383 2.08716 2.09220 2.09652 2.06860 2.11806 2.11343 2.13437 2.03538 2.09472 2.09290 2.09556 2.10226 2.08980 2.09112 2.09001 2.09656 2.09662 1.94113 1.94075 1.83303 1.91581 1.91573 1.91582 0.00571 -3.12709 1.06996 -1.07092 3.14116 3.08228 0.01723 -0.09513 3.07160 2.97097 -0.14549 3.13406 -0.00550 0.02497 -3.11049 3.13621 0.00075 -0.02032 3.06963 -3.12926 -0.03932 -0.35379 2.76265 2.75551 -0.41124 -0.00954 3.13424 3.12576 -0.01365 0.00042 3.12731 -3.09095 0.03595 3.13980 -0.00401 -0.01098 3.12839 -3.13447 0.02138 0.01547 -3.11186 -0.00060 3.14109 3.14106 -0.00043 0.00062 -3.14014 -3.14104 0.00138 -3.13300 0.00667 0.00866 -3.13485 0.00001 -3.14158 3.14151 -0.00009 -0.00007 -3.14112 3.14067 -0.00038 0.00055 3.14157 -3.14104 -0.00003 -0.00052 -3.14154 3.14053 -0.00048 0.00004 0.00002 -0.00001 -0.00005 -0.00006 0.00003 0.00004 0.00001 -0.00006 0.00002 -0.00005 -0.00001 0.00003 0.00001 0.00005 -0.00004 0.00001 0.00001 -0.00001 0.00002 -0.00006 -0.00002 0.00000 -0.00002 0.00000 0.00003 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00005 0.00001 -0.00006 -0.00002 0.00000 0.00006 -0.00006 0.00001 0.00003 -0.00003 -0.00001 0.00003 -0.00002 0.00000 0.00004 -0.00004 0.00002 -0.00002 0.00000 0.00003 -0.00003 0.00000 0.00007 0.00001 -0.00008 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00004 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 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0.00001 -0.00002 -0.00002 0.00014 0.00006 0.00000 -0.00003 -0.00002 0.00006 -0.00006 -0.00028 0.00005 -0.00016 0.00017 0.00021 0.00000 0.00000 -0.00006 0.00005 -0.00001 0.00004 0.00014 -0.00001 0.00009 0.00014 -0.00018 0.00019 -0.00013 -0.00006 -0.00004 0.00000 0.00002 -0.00003 0.00005 -0.00013 -0.00004 -0.00002 -0.00004 0.00007 0.00005 0.00006 -0.00003 -0.00003 -0.00011 -0.00001 0.00001 -0.00004 -0.00002 0.00000 -0.00001 0.00003 0.00002 -0.00010 0.00010 -0.00013 0.00007 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00006 -0.00008 -0.00013 -0.00003 0.00002 0.00002 0.00008 -0.00007 0.00023 -0.00014 -0.00003 0.00007 0.00002 0.00011 -0.00010 0.00006 0.00003 -0.00001 0.00003 -0.00016 -0.00003 0.00001 -0.00002 0.00000 0.00011 0.00002 0.00000 -0.00004 0.00000 0.00000 0.00004 0.00004 -0.00002 -0.00023 0.00018 0.00002 -0.00019 -0.00012 -0.00011 0.00002 0.00011 0.00008 0.00008 -0.00017 0.00001 0.00034 -0.00035 -0.00008 0.00028 -0.00020 0.00009 -0.00005 -0.00003 0.00015 -0.00014 -0.00001 0.00009 -0.00006 -0.00003 0.00000 0.00007 -0.00007 -0.00001 -0.00004 0.00005 0.00001 -0.00007 0.00006 0.00014 -0.00020 0.00007 0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00004 0.00001 -0.00004 0.00003 -0.00005 -0.00002 0.00002 -0.00013 0.00009 0.00010 -0.00111 -0.00104 0.00081 0.00102 0.00090 -0.00012 -0.00015 0.00102 0.00112 0.00105 0.00115 0.00126 -0.00068 -0.00077 -0.00006 -0.00023 0.00049 0.00049 0.00046 -0.00010 -0.00012 0.00033 0.00023 0.00090 0.00080 0.00066 0.00034 -0.00007 -0.00039 -0.00011 -0.00032 -0.00010 -0.00031 -0.00020 0.00012 -0.00027 0.00006 -0.00007 0.00014 -0.00001 0.00020 -0.00010 -0.00009 0.00008 0.00008 0.00008 0.00002 -0.00010 -0.00016 -0.00109 0.00074 -0.00091 0.00092 0.00008 0.00003 0.00008 0.00003 -0.00005 -0.00005 0.00001 0.00001 -0.00005 -0.00006 0.00000 -0.00001 0.00003 0.00004 0.00003 0.00004 0.00003 0.00007 -0.00008 -0.00011 -0.00005 0.00003 0.00003 0.00006 -0.00010 0.00016 -0.00012 -0.00003 0.00007 0.00003 0.00012 -0.00008 0.00004 0.00003 -0.00001 0.00002 -0.00014 -0.00003 0.00001 -0.00002 0.00000 0.00009 0.00001 -0.00001 -0.00004 0.00000 0.00000 0.00003 0.00003 -0.00002 -0.00011 0.00018 0.00004 -0.00021 -0.00006 -0.00007 0.00010 -0.00001 0.00006 0.00010 -0.00016 -0.00001 0.00027 -0.00026 -0.00003 0.00022 -0.00019 0.00008 -0.00007 -0.00001 0.00014 -0.00015 0.00000 0.00016 0.00000 -0.00017 -0.00001 0.00007 -0.00006 -0.00001 -0.00004 0.00005 0.00001 -0.00006 0.00005 0.00014 -0.00019 0.00006 0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00003 0.00001 -0.00004 0.00003 -0.00003 -0.00002 0.00003 -0.00012 0.00006 0.00008 -0.00096 -0.00099 0.00081 0.00099 0.00089 -0.00006 -0.00021 0.00074 0.00117 0.00089 0.00132 0.00146 -0.00069 -0.00077 -0.00011 -0.00018 0.00047 0.00053 0.00060 -0.00010 -0.00003 0.00047 0.00005 0.00110 0.00067 0.00060 0.00031 -0.00007 -0.00036 -0.00014 -0.00027 -0.00023 -0.00035 -0.00022 0.00008 -0.00019 0.00011 -0.00001 0.00011 -0.00003 0.00009 -0.00010 -0.00008 0.00004 0.00006 0.00008 0.00001 -0.00007 -0.00014 -0.00119 0.00085 -0.00104 0.00099 0.00010 0.00004 0.00007 0.00002 -0.00005 -0.00005 0.00003 0.00002 -0.00006 -0.00006 -0.00001 -0.00001 0.00003 0.00003 0.00004 0.00004 2.64137 2.77299 2.38277 2.60730 2.67018 1.94841 2.48977 2.67754 2.69173 2.83794 2.66096 2.06923 2.65361 2.07279 2.68212 2.68159 2.06697 2.06724 2.68782 2.69326 2.77425 2.66702 2.07438 2.65970 2.06871 2.09924 2.67203 2.07045 2.68012 2.07062 2.07057 2.09152 2.09168 2.07769 2.05594 2.10568 2.09984 2.07519 2.04854 2.06715 2.04669 2.16892 2.11878 2.05837 2.10601 2.10949 2.11116 2.06143 2.17650 2.01155 2.09511 2.08307 2.08579 2.11433 2.09246 2.12136 2.06927 2.14355 2.14451 1.99483 2.07902 2.08191 2.12225 2.10382 2.08712 2.09224 2.09653 2.06853 2.11812 2.11357 2.13418 2.03543 2.09473 2.09291 2.09554 2.10225 2.08978 2.09115 2.09002 2.09652 2.09665 1.94110 1.94073 1.83306 1.91569 1.91580 1.91590 0.00474 -3.12808 1.07077 -1.06993 -3.14114 3.08221 0.01702 -0.09439 3.07277 2.97186 -0.14416 3.13553 -0.00618 0.02420 -3.11061 3.13603 0.00122 -0.01979 3.07023 -3.12936 -0.03935 -0.35332 2.76269 2.75660 -0.41057 -0.00893 3.13455 3.12569 -0.01401 0.00028 3.12705 -3.09117 0.03560 3.13958 -0.00393 -0.01117 3.12850 -3.13448 0.02150 0.01544 -3.11177 -0.00070 3.14101 3.14110 -0.00037 0.00070 -3.14013 -3.14111 0.00124 -3.13419 0.00751 0.00762 -3.13386 0.00011 -3.14154 3.14158 -0.00007 -0.00011 -3.14118 3.14070 -0.00036 0.00049 3.14151 -3.14105 -0.00003 -0.00049 -3.14151 3.14058 -0.00044 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000023 0.009562 0.002245 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.709686e-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 1 1 2 3 3 3 4 5 5 5 6 6 7 7 8 8 9 10 12 12 12 13 13 14 14 15 16 16 17 17 18 19 19 19 8 19 11 4 11 26 15 6 7 11 9 20 10 21 9 10 22 23 13 14 15 16 24 17 25 27 18 28 18 29 30 31 32 33 1.3977 1.4674 1.2609 1.3798 1.413 1.031 1.3175 1.4169 1.4245 1.5017 1.4082 1.095 1.4042 1.0969 1.4193 1.4191 1.0938 1.0939 1.4223 1.4252 1.4681 1.4113 1.0977 1.4075 1.0947 1.1108 1.414 1.0956 1.4183 1.0957 1.0957 1.1068 1.1069 1.0995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 4 4 11 3 6 6 7 5 5 9 5 5 10 1 1 9 6 6 8 7 7 8 2 2 3 13 13 14 12 12 16 12 12 17 4 4 12 13 13 18 14 14 18 16 16 17 1 1 1 31 31 32 1 3 3 3 4 5 5 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 19 19 19 19 11 26 26 15 7 11 11 9 20 20 10 21 21 9 10 10 8 22 22 8 23 23 3 5 5 14 15 15 16 24 24 17 25 25 12 27 27 18 28 28 18 29 29 17 30 30 31 32 33 32 33 33 117.8026 120.6359 120.3094 118.9121 117.3757 118.4431 117.2613 124.2707 121.394 117.93 120.6751 120.8657 120.9449 118.1256 124.7056 115.2405 120.052 119.3463 119.5107 121.1429 119.8811 121.5532 118.5605 122.8071 122.8712 114.3052 119.1197 119.2805 121.5998 120.5405 119.5855 119.8741 120.122 118.5218 121.3562 121.0908 122.2906 116.6184 120.0187 119.9144 120.0669 120.4506 119.7369 119.8125 119.7485 120.124 120.1275 111.2188 111.1967 105.0251 109.7678 109.7635 109.7683 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 19 19 8 8 8 11 26 4 4 26 26 3 3 7 7 11 11 6 6 11 11 6 6 7 7 5 5 20 20 5 5 21 21 1 1 10 10 1 1 9 9 14 14 15 15 13 13 15 15 13 13 14 14 12 12 24 24 12 12 25 25 13 13 28 28 14 14 29 1 1 1 1 1 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 8 8 19 19 19 4 4 11 11 11 11 15 15 6 6 6 6 7 7 7 7 11 11 11 11 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 9 10 31 32 33 15 15 2 5 2 5 12 27 9 20 9 20 10 21 10 21 2 3 2 3 8 22 8 22 8 23 8 23 6 22 6 22 7 23 7 23 16 24 16 24 17 25 17 25 4 27 4 27 18 28 18 28 18 29 18 29 17 30 17 30 16 30 16 0.3269 -179.1692 61.304 -61.3592 -180.0248 176.6014 0.9873 -5.4505 175.9898 170.2241 -8.3357 179.5685 -0.3149 1.4305 -178.2182 179.6915 0.0428 -1.1641 175.8766 -179.2934 -2.2528 -20.2707 158.288 157.879 -23.5623 -0.5464 179.5789 179.0928 -0.7819 0.024 179.1818 -177.0981 2.0596 179.8974 -0.23 -0.6291 179.2435 -179.5919 1.2252 0.8866 -178.2963 -0.0343 179.9713 179.9696 -0.0247 0.0358 -179.9169 -179.9682 0.079 -179.5077 0.382 0.4963 -179.6139 0.0008 -179.9993 179.9951 -0.005 -0.004 -179.9732 179.9474 -0.0218 0.0314 179.9985 -179.9685 -0.0014 -0.0299 -179.9969 179.9393 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 240.17269999999985 AuxInfo=1/0/N:19,18,16,17,13,14,6,7,9,10,15,12,5,8,11,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1/rA:33OO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s1;s6s8;s7s8;s2s3s5;;s12;s12;s4s12;s13;s14;s16s17;s1;s6;s7;s9;s10;s13;s14;s3;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.395355 0.000000 6.308004 2.327689 0.000000 7.669080 2.762476 1.367486 0.000000 4.139228 2.401576 2.415458 3.692269 0.000000 3.700594 3.056755 3.500124 4.711257 1.400723 0.000000 3.599152 3.481346 3.025422 4.313948 1.407284 2.435614 0.000000 1.370579 5.040826 4.996999 6.349912 2.774800 2.404336 2.409696 0.000000 2.466356 4.391687 4.683518 5.973400 2.428031 1.396150 2.819393 1.402345 0.000000 2.316635 4.690372 4.328474 5.653735 2.422904 2.812974 1.386975 1.414153 2.461182 0.000000 5.632761 1.205413 1.433855 2.409377 1.494114 2.490121 2.525347 4.268211 3.781889 3.796046 0.000000 9.913621 4.996224 3.663100 2.399884 6.063621 7.058598 6.548606 8.635531 8.300616 7.859391 4.807084 0.000000 10.851744 6.352455 4.786664 3.660466 7.199131 8.200572 7.561977 9.630628 9.375007 8.809268 6.052838 1.407171 0.000000 10.511443 4.898627 4.221788 2.854545 6.466786 7.401677 7.095824 9.181726 8.730409 8.461410 5.051290 1.405312 2.430211 0.000000 8.466179 4.066342 2.307917 1.306480 4.721271 5.746297 5.159795 7.206627 6.927450 6.436934 3.606432 1.476938 2.478828 2.520481 0.000000 12.207020 7.386059 6.051605 4.826093 8.464738 9.450467 8.868289 10.966604 10.668855 10.144340 7.234656 2.428152 1.396190 2.799126 3.766042 0.000000 11.907264 6.185885 5.617638 4.250171 7.854311 8.769489 8.476372 10.576661 10.109882 9.845489 6.424004 2.427113 2.798504 1.396868 3.793767 2.420807 0.000000 12.692489 7.318431 6.401988 5.065269 8.754392 9.705722 9.275579 11.397147 11.002427 10.613054 7.396263 2.805187 2.423794 2.424033 4.281684 1.399096 1.398215 0.000000 1.450113 7.186642 7.303285 8.651873 5.070051 4.268353 4.824957 2.420311 2.875028 3.664326 6.533781 10.923254 11.886958 11.474231 9.487524 13.234074 12.866656 13.687575 0.000000 4.612062 2.929531 3.733451 4.751161 2.162818 1.093384 3.424084 3.399586 2.158740 3.906191 2.684234 7.023580 8.209048 7.235566 5.825507 9.389152 8.554975 9.545549 4.945701 0.000000 4.466287 3.673841 2.906601 4.027321 2.169147 3.422726 1.092063 3.405113 3.911286 2.150393 2.741257 6.085831 7.039746 6.670688 4.754432 8.322589 8.014546 8.755302 5.781862 4.321564 0.000000 2.775849 5.121283 5.574400 6.816027 3.409350 2.153604 3.904417 2.177127 1.085054 3.449561 4.643027 9.116934 10.194536 9.505542 7.773804 11.470416 10.865604 11.777565 2.599137 2.480183 4.996251 0.000000 2.494972 5.595945 5.074711 6.351557 3.422296 3.900746 2.168801 2.166802 3.435390 1.088254 4.690994 8.436106 9.299026 9.104008 7.026265 10.635969 10.467091 11.168384 3.944387 4.993973 2.505930 4.335472 0.000000 10.622186 6.745287 4.884870 3.984472 7.235040 8.238028 7.472480 9.471460 9.311965 8.629216 6.258493 2.169990 1.087878 3.419357 2.684967 2.153133 3.886358 3.406662 11.674744 8.336702 6.942341 10.140783 9.048437 0.000000 9.983701 4.038329 3.837486 2.546097 5.865807 6.748192 6.598279 8.630812 8.109711 7.974974 4.391202 2.167175 3.421297 1.093550 2.746611 3.892675 2.164281 3.415676 10.904209 6.527617 6.250132 8.859522 8.677819 4.324319 0.000000 5.927519 3.223937 1.027262 2.097992 2.532277 3.587323 2.826935 4.703675 4.563714 3.981040 2.137293 4.032083 4.932386 4.852828 2.560735 6.284355 6.222800 6.836001 6.968621 3.994261 2.704010 5.477789 4.637213 4.800368 4.643905 0.000000 8.290117 4.762260 2.637404 2.144560 4.903597 5.920920 5.156139 7.115883 6.963202 6.312929 4.063434 2.184171 2.626651 3.465640 1.099653 4.020881 4.611053 4.834592 9.338152 6.116916 4.733862 7.820168 6.811083 2.363213 3.825502 2.437982 0.000000 12.971177 8.407022 6.940900 5.781002 9.354214 10.343488 9.690253 11.768924 11.519627 10.924240 8.186320 3.414176 2.155551 3.887706 4.633358 1.088581 3.407191 2.159161 14.011146 10.311495 9.118475 12.322866 11.364004 2.475987 4.981256 7.066795 4.693240 0.000000 12.464141 6.455975 6.257124 4.910167 8.351935 9.213384 9.043367 11.114381 10.583303 10.425048 6.877325 3.412611 3.887684 2.155238 4.672722 3.408555 1.089180 2.159912 13.386949 8.925789 8.612265 11.304187 11.080173 4.975536 2.486635 6.968109 5.575246 4.307629 0.000000 13.773244 8.299883 7.477607 6.132793 9.815363 10.754100 10.344593 12.473574 12.063134 11.687754 8.437820 3.893282 3.409072 3.409591 5.369732 2.160118 2.159756 1.088096 14.763969 10.562311 9.811148 12.826185 12.237073 4.303110 4.313545 7.923846 5.901299 2.487007 2.488710 0.000000 2.097822 7.013962 7.479181 8.788836 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9.160234 6.862332 10.445486 10.535340 11.124095 4.020870 5.008190 2.494179 4.349482 0.000000 10.726465 6.813217 4.869256 4.016045 7.223514 8.523662 7.180147 9.545160 9.596783 8.413640 6.247462 2.183972 1.097711 3.450026 2.702086 2.177201 3.921510 3.441002 11.955163 8.793537 6.372584 10.580900 8.654898 0.000000 10.224374 4.216940 3.892752 2.567749 6.004260 6.929295 6.745754 8.838930 8.302812 8.143935 4.524805 2.172455 3.439403 1.094715 2.732487 3.927760 2.186973 3.452901 11.128600 6.697085 6.410149 9.059806 8.836704 4.343927 0.000000 6.139594 3.248923 1.031038 2.098267 2.577232 3.921585 2.570475 4.879209 4.897182 3.886826 2.113855 3.988721 4.875480 4.859209 2.521576 6.249873 6.231696 6.830164 7.297167 4.430161 2.094893 5.911127 4.419077 4.712864 4.661503 0.000000 8.370139 4.738956 2.561434 2.129188 4.832225 6.148842 4.803821 7.156775 7.193273 6.070928 3.971834 2.202445 2.672987 3.496999 1.110822 4.082016 4.656505 4.895751 9.571719 6.498151 4.075123 8.187684 6.416148 2.407051 3.828640 2.305943 0.000000 13.128463 8.552223 6.972712 5.843974 9.411078 10.654189 9.522432 11.899099 11.829937 10.810648 8.249708 3.451715 2.175919 3.928852 4.668854 1.095636 3.444055 2.179921 14.318794 10.772188 8.744759 12.771564 11.097223 2.504509 5.023379 7.023858 4.762166 0.000000 12.734364 6.679297 6.338987 4.969046 8.522101 9.438209 9.210941 11.352764 10.818423 10.614381 7.045317 3.446614 3.919520 2.170590 4.693196 3.441721 1.095723 2.181137 13.649044 9.151411 8.783551 11.554402 11.252156 5.017230 2.520657 6.999753 5.624104 4.348706 0.000000 14.003198 8.504377 7.545815 6.204589 9.945305 11.038818 10.365598 12.674198 12.351864 11.745390 8.570631 3.937181 3.440403 3.443919 5.405074 2.180585 2.184506 1.095697 15.063424 10.925876 9.739459 13.192728 12.212820 4.346372 4.359364 7.925843 5.971512 2.512797 2.512994 0.000000 2.133930 6.988852 7.642913 8.941775 5.204480 4.228699 5.125537 2.778111 2.882404 4.092453 6.593001 11.315792 12.385537 11.751387 9.923591 13.716080 13.142878 14.068729 1.106766 4.771484 6.107583 2.390783 4.508578 12.254372 11.074762 7.551076 9.852213 14.552485 13.586435 15.138554 0.000000 2.133724 7.084143 7.525890 8.847091 5.199696 4.225718 5.129692 2.778206 2.878726 4.100606 6.591028 11.154170 12.153167 11.681513 9.740545 13.503648 13.077044 13.933222 1.106854 4.772761 6.129860 2.385067 4.529123 11.955005 11.072169 7.326188 9.581813 14.296442 13.579518 15.010739 1.810715 0.000000 2.049022 8.207319 8.448315 9.810030 6.124369 5.364544 5.712148 3.326093 3.964061 4.427402 7.604020 12.083565 13.019100 12.691847 10.637628 14.397815 14.098597 14.902182 1.099475 6.070733 6.578014 3.686063 4.479899 12.743649 12.125956 8.148010 10.386905 15.147976 14.645274 15.990978 1.804635 1.804761 0.000000 1.6765516 0.1040578 0.0985916 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 203 203 203 203 203 MxSgAt= 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 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= 10153 NPrTT= 52444 LenC2= 7976 LenP2D= 25681. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 6.66D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 203 203 203 203 203 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -838.491356115537 -838.388935227739 0.102420887798 -838.695092939870 -0.306157712132 -838.782042775902 -0.086949836032 -838.805941892649 -0.023899116747 -838.808078188925 -0.002136296276 -838.808420280885 -0.000342091959 -838.808458596556 -0.000038315671 -838.808470570229 -0.000011973673 -838.808491432936 -0.000020862708 -838.808490388730 0.000001044206 -838.808491724216 -0.000001335487 -838.808491736527 -0.000000012310 -838.808491761756 -0.000000025229 -838.808491764155 -0.000000002399 -838.808491764179 -0.000000000024 -838.808491764211 -0.000000000032 -838.808491764 17 8.355815796784e+02 -4.395264601596e+03 1.500882944954e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 939524096 MDV= 654436037 LenX= 654436037 LenY= 654388072 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.03825628e+00 1.33122286e+00 1.05594572e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010999020 0.007422346 -0.002526514 -0.020308317 -0.068460456 -0.019189082 0.004766028 -0.007432017 -0.004965563 0.000964047 -0.002090659 -0.001467711 -0.007490652 -0.005238009 0.000542858 -0.003062302 -0.008252170 0.003293907 -0.009366471 0.006091946 -0.002896932 -0.004376789 0.009883090 -0.008231982 0.004500592 -0.002220914 0.002575873 0.001904039 -0.000879014 0.000563158 0.011643125 0.069932573 0.021731843 0.017366649 0.007601467 0.003112922 0.000041460 0.003973152 0.001680397 0.003585294 -0.012640969 -0.005164875 -0.016466491 -0.004460531 -0.001568220 -0.007047864 0.007799165 0.003160126 0.001292584 -0.009292890 -0.003768769 -0.011734716 0.000246364 0.000212602 0.005370979 0.010833363 -0.006923445 -0.001143135 -0.000986720 0.000024011 -0.001884270 0.001163066 -0.001744120 0.004001754 -0.002479751 0.003479517 0.002611531 0.002098911 -0.001246561 0.002992420 0.005382275 0.002151767 0.002225203 0.001106010 0.000431672 0.002862559 0.002330422 0.001114164 0.006457632 0.004419642 0.001531060 -0.003340290 0.003425478 0.001398234 -0.001506521 -0.003880350 -0.001531941 -0.005220037 -0.000734971 -0.000222167 0.003127750 -0.008164434 0.000832606 0.000997208 -0.002344732 0.008780978 0.005237980 -0.004150682 0.004830187 0.069932573 0.011766171 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -838.822377244307 -838.822462357399 -0.000085113093 -838.822459652816 0.000002704584 -838.822463085935 -0.000003433119 -838.822463113161 -0.000000027226 -838.822463158574 -0.000000045413 -838.822463160039 -0.000000001466 -838.822463160195 -0.000000000156 -838.822463160230 -0.000000000035 -838.822463160242 -0.000000000012 -838.822463160 10 8.347274114678e+02 -4.367708577013e+03 1.487568329410e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 939524096 MDV= 654436037 LenX= 654436037 LenY= 654388072 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= 23871 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 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 -18.807368 -18.734963 -14.065165 -14.044101 -10.005506 -9.981163 -9.961752 -9.945958 -9.927781 -9.924606 -9.922722 -9.919972 -9.919136 -9.918281 -9.912606 -9.910641 -9.910213 -9.908074 -9.904225 -0.983319 -0.964195 -0.919023 -0.798250 -0.787995 -0.767511 -0.707782 -0.695639 -0.685767 -0.676965 -0.650886 -0.604269 -0.567893 -0.565694 -0.549617 -0.544881 -0.527468 -0.498407 -0.483755 -0.465144 -0.457728 -0.437104 -0.424760 -0.415067 -0.414647 -0.395917 -0.392564 -0.389680 -0.380505 -0.380283 -0.374767 -0.369008 -0.354443 -0.342676 -0.339077 -0.326644 -0.315061 -0.311975 -0.302364 -0.291574 -0.284656 -0.251678 -0.243554 -0.236243 -0.229348 -0.211168 -0.201296 -0.195151 -0.089918 -0.060038 -0.052614 -0.039414 -0.001328 0.015973 0.030593 0.045496 0.081561 0.084303 0.092864 0.099632 0.103552 0.104649 0.121140 0.130438 0.131407 0.143646 0.147929 0.152951 0.158799 0.159635 0.165286 0.168988 0.178604 0.187106 0.197727 0.204479 0.217895 0.220860 0.224750 0.226526 0.243020 0.254960 0.258519 0.267204 0.274284 0.280083 0.285261 0.286195 0.292705 0.295303 0.304264 0.307893 0.325991 0.331147 0.332379 0.345136 0.356655 0.356792 0.362786 0.364320 0.365775 0.372494 0.377935 0.386576 0.389883 0.395065 0.397100 0.398334 0.407630 0.412810 0.414451 0.419385 0.423690 0.424287 0.429290 0.437842 0.450903 0.461658 0.472548 0.482109 0.485274 0.488588 0.520247 0.535757 0.550251 0.566880 0.580423 0.596364 0.606590 0.611747 0.622876 0.626262 0.635398 0.647274 0.654556 0.668773 0.681395 0.711021 0.721248 0.733104 0.754227 0.776068 0.781380 0.809261 0.825585 0.846093 0.868909 0.873982 0.903994 0.909420 0.916705 0.936899 0.951707 0.957377 0.968114 0.999964 1.007920 1.033914 1.036394 1.044228 1.054505 1.061906 1.078775 1.100246 1.116147 1.123226 1.155826 1.167272 1.187821 1.196345 1.259005 1.276667 1.294725 1.343446 1.366964 1.463158 1.478865 1.535120 1.693007 1.765739 22.257898 22.283144 22.487469 22.501331 22.508914 22.552056 22.558790 22.563351 22.593554 22.645943 22.657500 22.682508 22.704449 22.768276 22.771026 31.428804 31.537919 41.541988 41.559115 29.116415 29.117380 22.044953 22.046575 15.956841 15.957187 15.958268 15.953871 15.955001 15.953863 15.954945 15.954519 15.954288 15.954430 15.955044 15.956002 15.956341 15.955859 15.954695 2.543737 2.216702 2.430865 1.727962 1.583042 1.746911 1.696112 1.604241 1.701926 1.622153 1.666673 1.717375 1.619022 1.528200 1.486392 1.535427 1.621208 1.244398 1.498063 1.567624 1.151016 1.420466 1.173248 1.297998 1.365683 1.333697 1.426624 1.238437 1.461864 1.449797 1.195503 1.744383 1.091483 1.959368 1.199471 1.564686 1.375673 1.454080 1.370882 2.024888 1.612292 1.430049 1.190603 1.824039 1.135972 1.947587 2.259836 1.649569 1.701961 1.773013 1.388855 1.381727 1.638861 2.005556 1.856352 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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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13233 0.85936 0.94618 0.90005 0.96616 1.17785 1.28483 0.15802 0.37648 0.45900 1.13254 0.85916 0.97714 0.85557 1.31634 1.04063 1.01420 0.44258 0.22304 0.36917 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0.91188 0.89726 0.79338 0.05597 0.20862 0.24367 1.17441 0.81417 0.75585 0.51805 0.92262 0.92437 0.75870 0.04500 0.07132 0.24023 1.17442 0.81414 0.75590 0.52401 0.91824 0.93231 0.75301 -0.02172 0.12420 0.24506 1.17443 0.81417 0.75770 0.52391 0.93895 0.90656 0.75139 0.14581 -0.01739 0.23876 1.17435 0.81432 0.74877 0.68965 0.80219 0.88633 0.94650 0.13281 0.16505 0.17735 0.50948 0.21808 0.51692 0.26296 0.51483 0.23870 0.51107 0.23447 0.51566 0.26320 0.51072 0.20683 0.49452 0.22082 0.51346 0.28499 0.51599 0.25658 0.51555 0.25465 0.51566 0.25439 0.51130 0.26194 0.51141 0.26322 0.51261 0.23887 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 N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.260261 -0.230376 -0.420149 0.065513 0.265629 -0.360688 -0.329302 0.335871 -0.344715 -0.364378 0.172271 0.441265 -0.381530 -0.364203 -0.380166 -0.224725 -0.219573 -0.234294 -0.537310 0.272438 0.220116 0.246465 0.254464 0.221148 0.282448 0.284660 0.201541 0.227438 0.229802 0.229951 0.226754 0.225374 0.248522 0.00000 9.82135143e-01 1.43843440e+00 3.98508324e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4963 3.6561 1.0129 4.5415 -68.2399 -108.9925 -115.7796 -9.6610 5.0162 -0.9994 29.4308 -11.3218 -18.1090 -9.6610 5.0162 -0.9994 126.7615 21.1769 -9.7833 -27.9878 -56.0361 30.5738 14.7987 -2.8194 -2.3396 -16.2448 -9733.0989 -841.7636 -177.3101 -288.8134 204.8452 3.5886 5.5117 -55.3347 13.2337 -2149.3684 -2320.4147 -175.6746 23.7630 -25.0090 9.3565 0 -838.8224632 6.092E-9 3.769E-5 21.8810444,-8.4174788,-13.4635656,-7.1827364,3.7293898,-0.7430645 C01 [X(C15H14N2O2)] 0.9821351 1.4384344 0.3985083 @ 0.000036849 0.000010457 -0.000036138 0.000029430 0.000007075 0.000009480 -0.000031764 -0.000074267 0.000011824 0.000091167 0.000001772 0.000018074 0.000062969 0.000017596 -0.000037062 0.000031745 0.000043001 0.000062630 -0.000100618 -0.000055575 0.000020969 -0.000014581 0.000101078 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AuxInfo=1/0/N:19,18,16,17,13,14,6,7,9,10,15,12,5,8,11,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1/rA:33OO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s1;s6s8;s7s8;s2s3s5;;s12;s12;s4s12;s13;s14;s16s17;s1;s6;s7;s9;s10;s13;s14;s3;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000266167 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C15H14N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.17269999999985 0 1 AuxInfo=1/0/N:19,18,16,17,13,14,6,7,9,10,15,12,5,8,11,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1/rA:33OO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s1;s6s8;s7s8;s2s3s5;;s12;s12;s4s12;s13;s14;s16s17;s1;s6;s7;s9;s10;s13;s14;s3;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20978.inp" -scrdir="/scratch/" chk=000266167-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 000266167 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000127 0.000039 0.023371 0.007758 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.898717e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1206.5903661076 218 512 218 67 67 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 0 240.17269999999985 AuxInfo=1/0/N:19,18,16,17,13,14,6,7,9,10,15,12,5,8,11,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1/rA:33OO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s1;s6s8;s7s8;s2s3s5;;s12;s12;s4s12;s13;s14;s16s17;s1;s6;s7;s9;s10;s13;s14;s3;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.484039 0.000000 6.478261 2.348908 0.000000 7.849127 2.804255 1.379779 0.000000 4.236413 2.429098 2.449176 3.741664 0.000000 3.753421 2.871061 3.704566 4.892668 1.416865 0.000000 3.678148 3.707609 2.930966 4.287054 1.424455 2.441129 0.000000 1.397740 5.099766 5.132353 6.493634 2.841975 2.440536 2.443572 0.000000 2.495376 4.270710 4.887380 6.162832 2.463570 1.408184 2.829479 1.419255 0.000000 2.378882 4.870646 4.320501 5.685104 2.460314 2.820075 1.404191 1.419083 2.458716 0.000000 5.737403 1.260947 1.413023 2.426406 1.501690 2.492339 2.587123 4.341713 3.806796 3.863538 0.000000 10.086521 5.102436 3.675247 2.426731 6.117700 7.303555 6.455352 8.775266 8.547911 7.825713 4.852374 0.000000 11.002903 6.459417 4.797152 3.701435 7.235488 8.482163 7.384880 9.750640 9.656881 8.697741 6.086912 1.422340 0.000000 10.740051 5.064729 4.275761 2.896568 6.586857 7.628229 7.160793 9.377681 8.964337 8.562302 5.165637 1.425201 2.455033 0.000000 8.635436 4.113473 2.304655 1.317514 4.749255 5.992719 5.012605 7.338516 7.178425 6.372319 3.606580 1.468145 2.494217 2.525750 0.000000 12.383942 7.536287 6.087502 4.885256 8.536319 9.746012 8.751575 11.114408 10.965023 10.080930 7.308819 2.460703 1.411343 2.833217 3.794237 0.000000 12.146748 6.378861 5.680852 4.302571 7.989957 9.009291 8.558628 10.784542 10.356774 9.959628 6.557663 2.454681 2.823799 1.407462 3.808545 2.449689 0.000000 12.912104 7.505979 6.460824 5.129571 8.870816 9.984208 9.275227 11.586756 11.284455 10.653342 7.513958 2.841486 2.447024 2.452709 4.309391 1.413970 1.418282 0.000000 1.467365 7.153465 7.520584 8.865328 5.148560 4.300297 4.895542 2.453591 2.893212 3.726342 6.604312 11.180393 12.170289 11.729512 9.750945 13.532288 13.133471 13.980009 0.000000 4.665658 2.524995 3.990469 4.973782 2.158689 1.095006 3.424882 3.440297 2.180677 3.914729 2.643266 7.364070 8.627392 7.499149 6.173662 9.811369 8.832958 9.906768 4.975540 0.000000 4.529422 4.058610 2.678662 3.919114 2.199778 3.445031 1.096862 3.425615 3.925025 2.151043 2.850258 5.849189 6.656061 6.687363 4.419495 8.032255 8.053036 8.652539 5.844478 4.341842 0.000000 2.788887 4.913447 5.831722 7.051872 3.446829 2.167191 3.923152 2.194603 1.093772 3.456996 4.659525 9.452104 10.600524 9.782325 8.118785 11.883336 11.156460 12.139717 2.591961 2.505654 5.018613 0.000000 2.556283 5.842242 5.009524 6.336599 3.460270 3.913549 2.185417 2.166748 3.439376 1.093923 4.767529 8.309532 9.050888 9.160234 6.862332 10.445486 10.535340 11.124096 4.020870 5.008191 2.494180 4.349482 0.000000 10.726465 6.813218 4.869256 4.016045 7.223514 8.523662 7.180147 9.545160 9.596782 8.413640 6.247463 2.183972 1.097712 3.450027 2.702086 2.177202 3.921510 3.441002 11.955163 8.793537 6.372584 10.580899 8.654898 0.000000 10.224374 4.216941 3.892751 2.567749 6.004260 6.929295 6.745754 8.838930 8.302812 8.143934 4.524806 2.172455 3.439403 1.094715 2.732488 3.927760 2.186973 3.452901 11.128600 6.697085 6.410148 9.059806 8.836704 4.343928 0.000000 6.139594 3.248924 1.031039 2.098267 2.577232 3.921585 2.570475 4.879209 4.897181 3.886826 2.113856 3.988721 4.875481 4.859209 2.521575 6.249873 6.231696 6.830164 7.297167 4.430161 2.094893 5.911127 4.419077 4.712864 4.661503 0.000000 8.370139 4.738956 2.561434 2.129188 4.832225 6.148841 4.803821 7.156775 7.193273 6.070928 3.971835 2.202445 2.672987 3.496999 1.110821 4.082016 4.656505 4.895751 9.571719 6.498150 4.075123 8.187684 6.416149 2.407050 3.828640 2.305943 0.000000 13.128462 8.552224 6.972711 5.843974 9.411078 10.654188 9.522431 11.899099 11.829936 10.810648 8.249708 3.451715 2.175918 3.928853 4.668854 1.095636 3.444056 2.179922 14.318793 10.772188 8.744759 12.771563 11.097223 2.504508 5.023379 7.023858 4.762165 0.000000 12.734364 6.679297 6.338987 4.969046 8.522101 9.438209 9.210941 11.352764 10.818423 10.614380 7.045317 3.446614 3.919519 2.170591 4.693196 3.441721 1.095723 2.181137 13.649044 9.151411 8.783551 11.554402 11.252156 5.017231 2.520657 6.999754 5.624104 4.348706 0.000000 14.003198 8.504378 7.545815 6.204589 9.945305 11.038818 10.365599 12.674198 12.351864 11.745390 8.570631 3.937181 3.440403 3.443920 5.405075 2.180586 2.184506 1.095697 15.063424 10.925876 9.739459 13.192727 12.212821 4.346372 4.359365 7.925843 5.971512 2.512798 2.512994 0.000000 2.133930 6.988852 7.642913 8.941775 5.204481 4.228699 5.125537 2.778111 2.882405 4.092453 6.593000 11.315792 12.385538 11.751387 9.923591 13.716080 13.142878 14.068730 1.106765 4.771485 6.107584 2.390784 4.508578 12.254373 11.074763 7.551076 9.852213 14.552485 13.586435 15.138555 0.000000 2.133724 7.084144 7.525891 8.847091 5.199697 4.225718 5.129692 2.778206 2.878727 4.100606 6.591028 11.154171 12.153167 11.681513 9.740545 13.503648 13.077044 13.933222 1.106853 4.772762 6.129861 2.385068 4.529123 11.955005 11.072169 7.326188 9.581813 14.296442 13.579519 15.010739 1.810714 0.000000 2.049022 8.207319 8.448315 9.810030 6.124370 5.364544 5.712148 3.326092 3.964061 4.427402 7.604019 12.083565 13.019100 12.691847 10.637627 14.397815 14.098597 14.902182 1.099475 6.070733 6.578014 3.686063 4.479899 12.743649 12.125956 8.148010 10.386905 15.147976 14.645274 15.990978 1.804635 1.804760 0.000000 C15H14N2O2 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 0 240.17269999999985 AuxInfo=1/0/N:19,18,16,17,13,14,6,7,9,10,15,12,5,8,11,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1/rA:33OO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s1;s6s8;s7s8;s2s3s5;;s12;s12;s4s12;s13;s14;s16s17;s1;s6;s7;s9;s10;s13;s14;s3;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6765514 0.1040578 0.0985916 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= 10153 NPrTT= 52444 LenC2= 7976 LenP2D= 25681. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 6.66D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 203 203 203 203 203 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -838.512114196919 -838.293936312564 0.218177884355 -838.712272151988 -0.418335839424 -838.785097762841 -0.072825610853 -838.816165416229 -0.031067653387 -838.821176227993 -0.005010811764 -838.822321934282 -0.001145706289 -838.822383392931 -0.000061458649 -838.822406574203 -0.000023181273 -838.822463426529 -0.000056852326 -838.822461929218 0.000001497311 -838.822463845453 -0.000001916235 -838.822463841078 0.000000004375 -838.822463875316 -0.000000034238 -838.822463881399 -0.000000006083 -838.822463881518 -0.000000000120 -838.822463881538 -0.000000000020 -838.822463881558 -0.000000000020 -838.822463882 18 8.347274113343e+02 -4.367708559709e+03 1.487568318385e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340040. IVT= 164164 IEndB= 164164 NGot= 939524096 MDV= 654435677 LenX= 654435677 LenY= 654387712 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= 23871 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= 939523544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290185840. 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= 23871 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= 1.01D-14 1.00D-09 XBig12= 1.12D+03 2.67D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.01D-14 1.00D-09 XBig12= 2.71D+02 3.42D+00. 99 vectors produced by pass 2 Test12= 1.01D-14 1.00D-09 XBig12= 1.12D+00 1.09D-01. 99 vectors produced by pass 3 Test12= 1.01D-14 1.00D-09 XBig12= 4.73D-04 2.31D-03. 79 vectors produced by pass 4 Test12= 1.01D-14 1.00D-09 XBig12= 8.87D-08 3.12D-05. 14 vectors produced by pass 5 Test12= 1.01D-14 1.00D-09 XBig12= 8.31D-12 2.88D-07. 2 vectors produced by pass 6 Test12= 1.01D-14 1.00D-09 XBig12= 1.77D-15 3.52D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 491 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 224.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 416.640 -7.487 176.493 -3.420 -0.656 81.116 679.721 -24.225 411.932 -3.718 -2.052 126.342 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1831.400S Sun Mar 4 09:02:33 2018 -18.80737 -18.73496 -14.06517 -14.04410 -10.00551 -9.98116 -9.96175 -9.94596 -9.92778 -9.92461 -9.92272 -9.91997 -9.91913 -9.91828 -9.91261 -9.91064 -9.91021 -9.90807 -9.90423 -0.98332 -0.96420 -0.91902 -0.79825 -0.78799 -0.76751 -0.70778 -0.69564 -0.68577 -0.67697 -0.65089 -0.60427 -0.56789 -0.56569 -0.54962 -0.54488 -0.52747 -0.49841 -0.48376 -0.46514 -0.45773 -0.43710 -0.42476 -0.41507 -0.41465 -0.39592 -0.39256 -0.38968 -0.38050 -0.38028 -0.37477 -0.36901 -0.35444 -0.34268 -0.33908 -0.32664 -0.31506 -0.31197 -0.30236 -0.29157 -0.28466 -0.25168 -0.24356 -0.23624 -0.22935 -0.21117 -0.20130 -0.19515 -0.08992 -0.06004 -0.05261 -0.03941 -0.00133 0.01597 0.03059 0.04550 0.08156 0.08431 0.09286 0.09963 0.10355 0.10465 0.12114 0.13044 0.13141 0.14365 0.14793 0.15295 0.15880 0.15963 0.16529 0.16899 0.17860 0.18711 0.19772 0.20448 0.21790 0.22086 0.22475 0.22652 0.24302 0.25496 0.25852 0.26721 0.27428 0.28008 0.28526 0.28619 0.29271 0.29531 0.30426 0.30789 0.32599 0.33114 0.33237 0.34514 0.35666 0.35680 0.36278 0.36432 0.36577 0.37250 0.37794 0.38658 0.38988 0.39506 0.39709 0.39833 0.40763 0.41280 0.41445 0.41939 0.42369 0.42429 0.42930 0.43784 0.45090 0.46166 0.47255 0.48210 0.48527 0.48858 0.52025 0.53575 0.55025 0.56688 0.58042 0.59636 0.60659 0.61175 0.62287 0.62626 0.63539 0.64727 0.65454 0.66877 0.68140 0.71102 0.72125 0.73310 0.75423 0.77606 0.78138 0.80927 0.82559 0.84609 0.86891 0.87398 0.90400 0.90942 0.91671 0.93690 0.95171 0.95738 0.96811 0.99997 1.00792 1.03390 1.03639 1.04423 1.05450 1.06191 1.07878 1.10024 1.11615 1.12324 1.15582 1.16727 1.18782 1.19635 1.25900 1.27666 1.29473 1.34345 1.36697 1.46316 1.47886 1.53512 1.69300 1.76574 22.25790 22.28314 22.48747 22.50133 22.50891 22.55206 22.55879 22.56335 22.59355 22.64594 22.65750 22.68251 22.70445 22.76828 22.77103 31.42880 31.53792 41.54199 41.55911 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 N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.260262 -0.230379 -0.420126 0.065516 0.265642 -0.360711 -0.329292 0.335879 -0.344705 -0.364378 0.172246 0.441261 -0.381524 -0.364201 -0.380177 -0.224725 -0.219574 -0.234295 -0.537312 0.272438 0.220113 0.246459 0.254464 0.221149 0.282444 0.284658 0.201551 0.227437 0.229804 0.229950 0.226756 0.225373 0.248520 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 O O N N C C C C C C C C C C C C C C C -0.260262 -0.230379 -0.135469 0.065516 0.265642 -0.088273 -0.109179 0.335879 -0.098247 -0.109914 0.172246 0.441261 -0.160375 -0.081757 -0.178625 0.002712 0.010231 -0.004344 0.163337 0.00000 -9.85222795e-01 -1.42327044e+00 4.42913330e-01 4.16640394e+02 -7.48735455e+00 1.76492630e+02 -3.41993624e+00 -6.55897283e-01 8.11162437e+01 -6.8200 -2.7844 -0.0008 -0.0006 0.0006 3.3639 23.5745 27.9769 38.4184 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.5720 27.9320 38.3962 64.6315 82.2912 107.2662 125.4273 162.1880 179.3423 215.0976 228.7738 239.6040 282.2581 294.0023 335.2661 338.5204 404.3151 414.8843 425.5284 475.3746 488.0769 513.3527 524.1795 591.3521 614.5511 618.8044 632.8729 643.0872 679.3601 699.2870 752.8583 767.8699 771.6736 820.4430 824.5946 842.7441 854.8744 897.1197 917.4908 948.2872 953.0308 977.5226 983.6107 984.2996 987.2453 998.8879 1005.9538 1022.7441 1028.0066 1083.3054 1112.5267 1115.1858 1127.8518 1157.5447 1172.7667 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1.0961 1.0948 1.1004 1.0960 1.0749 0.0017 0.0018 0.0042 0.0123 0.0179 0.0368 0.0432 0.0808 0.0826 0.0474 0.0620 0.1229 0.1788 0.2338 0.3604 0.4804 0.2731 0.3044 0.5868 0.8174 0.5197 0.4703 0.5163 1.2656 1.4311 0.4684 0.5504 1.1849 1.2019 0.5086 1.4357 2.0884 0.6176 0.6856 0.9815 0.7576 0.5397 2.5554 0.6848 0.8368 0.7389 0.7716 4.7383 0.7833 3.6007 1.7480 0.7967 1.3919 2.6485 1.1236 0.9186 1.0477 2.4636 1.0557 0.8571 1.0206 0.9200 1.8167 2.5511 2.7678 1.2910 1.5800 1.5789 5.7422 7.2264 5.0253 1.5846 2.3858 1.3359 1.3704 2.6052 3.0440 2.8944 9.5833 9.9481 8.7371 9.1345 10.4209 11.2769 5.5912 5.3548 6.0827 6.2151 6.2520 6.2723 6.3522 6.3559 6.3625 6.4404 6.4766 6.5106 6.4958 7.2561 0.3890 1.6024 0.3827 3.4745 1.8895 6.3765 11.7901 2.3617 4.9372 9.9224 4.9288 7.4365 2.0288 2.7383 4.0459 1.9407 0.1003 0.0295 9.7321 14.4756 2.9587 9.0389 7.1678 33.6312 0.3368 47.1354 30.9690 19.2665 23.3674 57.2327 16.2249 2.5081 43.4324 5.1866 7.6922 59.2608 0.7551 39.9054 6.5528 35.0784 0.8327 3.5882 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