Gaussian 09 GINC-KIMIK2111 CBGUSER 000144754 EM64L-G09RevD.01 22-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 240.17269999999985 0 1 AuxInfo=1/0/N:19,14,18,17,16,13,10,12,8,15,11,5,7,9,6,3,4,1,2/E:(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1,19.1/rA:33O1O1N2NC3C3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHH/rB:;;s1s2;;s3s5;;s5;s4s8;s6;;s7s11;s9s10;s5;s3s7;s7;s11;s16s17;s11;s8;s10;s12;s13;s14;s14;s14;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5282.inp" -scrdir="/scratch/" chk=000144754.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000144754 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 2 3 3 4 5 5 5 6 7 7 7 8 8 9 10 10 11 11 11 12 13 14 14 14 15 16 16 17 17 18 19 19 19 4 4 6 15 9 6 8 14 10 12 15 16 9 20 13 13 21 12 17 19 22 23 24 25 26 27 18 28 18 29 30 31 32 33 1.2547 1.2549 1.4053 1.3049 1.42 1.3923 1.3948 1.4937 1.3925 1.3948 1.4543 1.3949 1.3948 1.0877 1.3949 1.3948 1.0868 1.3949 1.3948 1.4916 1.0875 1.087 1.0955 1.0949 1.0953 1.1066 1.3949 1.0869 1.3948 1.0868 1.0862 1.0954 1.0953 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 1 1 2 6 6 8 3 3 5 12 12 15 5 5 9 4 4 8 6 6 13 12 12 17 7 7 11 9 9 10 5 5 5 24 24 25 3 3 7 7 7 18 11 11 18 16 16 17 11 11 11 31 31 32 3 4 4 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 15 2 9 9 8 14 14 5 10 10 15 16 16 9 20 20 8 13 13 13 21 21 17 19 19 11 22 22 10 23 23 24 25 26 25 26 26 7 27 27 18 28 28 18 29 29 17 30 30 31 32 33 32 33 33 116.6227 122.0298 118.9881 118.9821 119.8271 121.1393 119.0336 120.6225 119.0292 120.3483 120.0523 120.0015 119.9462 120.0036 118.9243 121.0721 120.0303 119.9728 119.9968 119.8262 120.6879 119.4859 119.992 120.0012 120.0068 120.0038 120.9482 119.0478 119.9979 122.0321 117.9699 111.8635 110.32 110.7066 107.6552 106.9284 109.2436 122.7984 120.3735 116.828 119.9946 120.8629 119.1425 120.0086 120.7301 119.2613 119.9994 119.9945 120.0061 110.9541 111.3596 110.0675 107.0002 108.8205 108.5374 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 6 6 1 1 2 2 8 8 14 14 6 6 14 14 6 6 6 8 8 8 3 3 5 5 15 15 16 16 12 12 16 16 12 12 15 15 5 5 20 20 4 4 8 8 6 6 21 21 17 17 19 19 12 12 19 19 12 12 12 17 17 17 7 7 28 28 11 11 29 29 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 16 16 16 16 17 17 17 17 6 6 15 15 9 9 9 9 6 6 6 6 8 8 8 8 14 14 14 14 14 14 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 16 9 9 9 9 13 13 13 13 13 13 13 13 12 12 12 12 17 17 17 17 19 19 19 19 19 19 18 18 18 18 18 18 18 18 5 10 7 27 8 13 8 13 3 10 3 10 9 20 9 20 24 25 26 24 25 26 13 21 13 21 11 22 11 22 3 27 3 27 18 28 18 28 4 13 4 13 10 23 10 23 9 23 9 23 7 22 7 22 18 29 18 29 31 32 33 31 32 33 17 30 17 30 16 30 16 30 -90.0076 89.9943 179.9466 0.0026 179.9775 -0.0047 -0.0377 179.9802 -179.9972 0.0008 -0.0017 179.9963 -0.0013 -179.9113 -179.9969 0.0932 -171.0309 69.1628 -51.8817 8.9645 -110.8417 128.1137 179.9929 0.0468 -0.0051 -179.9512 179.9722 -0.1355 0.0005 179.8927 -0.0348 179.9111 179.937 -0.1171 -0.0005 -179.9999 -179.9722 0.0283 -179.9761 0.0061 -0.0681 179.9141 179.9718 -0.0217 -0.0104 179.9962 0.0099 -179.9964 179.9567 -0.0497 0.0039 -179.8904 -179.9416 0.1641 -0.0083 179.8908 179.9373 -0.1636 36.1035 155.177 -84.4053 -143.8421 -24.7685 95.6492 -0.0039 -179.9676 179.9956 0.0318 0.0083 179.972 -179.8923 0.0714 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 171 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 52444 LenC2= 8550 LenP2D= 27739. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 4.11D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00520 0.00661 0.00865 0.01368 0.01427 0.01631 0.01633 0.01915 0.01940 0.02058 0.02148 0.02153 0.02155 0.02156 0.02157 0.02157 0.02157 0.02157 0.02158 0.02158 0.02165 0.02173 0.02392 0.02995 0.03588 0.07039 0.07186 0.07299 0.07302 0.07851 0.12845 0.15369 0.15996 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16005 0.16073 0.16127 0.16167 0.16661 0.21826 0.22010 0.22300 0.22710 0.23491 0.23619 0.24113 0.24639 0.24976 0.25002 0.25010 0.25051 0.25087 0.25579 0.33009 0.33100 0.33629 0.34197 0.34201 0.34204 0.34222 0.34280 0.34525 0.35086 0.35119 0.35163 0.35174 0.35181 0.35248 0.35581 0.37820 0.39998 0.42046 0.42321 0.42527 0.42589 0.43188 0.46285 0.46451 0.46476 0.46491 0.46575 0.46746 0.46976 0.50921 0.64834 0.80143 0.81508 RFO step: Lambda=-5.13368942D-07. 1 2 3 0.00178988 0.00000342 0.00000000 0.00000330 0.00000034 0.00000034 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.44712 2.44661 2.66033 2.47667 2.78628 2.71617 2.65886 2.85952 2.69843 2.68789 2.77861 2.68674 2.67386 2.06665 2.66891 2.65137 2.06987 2.66880 2.68968 2.87019 2.07093 2.06534 2.08365 2.09062 2.08800 2.09956 2.66382 2.07338 2.67092 2.07278 2.06978 2.08606 2.08621 2.09237 2.14692 2.15847 2.06194 2.06276 2.06902 2.09362 2.12045 2.06455 2.12109 2.09492 2.11908 2.08636 2.07772 2.10010 2.10940 2.07368 2.07848 2.07942 2.12523 2.11079 2.07877 2.09293 2.06555 2.11091 2.10660 2.11445 2.06025 2.10849 2.06618 2.08640 2.13059 1.94318 1.94171 1.92738 1.88618 1.90706 1.85569 2.14322 2.11707 2.02271 2.09153 2.09113 2.10053 2.11378 2.08157 2.08783 2.09469 2.09611 2.09237 1.94592 1.94775 1.93543 1.88689 1.87140 1.87301 -2.41779 0.80160 -3.02989 0.13397 -3.13558 -0.00468 0.00834 3.13923 -3.08102 -0.01603 0.07490 3.13989 0.00637 -3.13787 3.13340 -0.01083 -2.97571 1.20240 -0.85393 0.18064 -1.92443 2.30242 3.07599 -0.02568 0.01354 -3.08814 3.13519 -0.00498 0.00267 -3.13750 0.03108 -3.13167 -3.11955 0.00089 0.00112 3.13935 -3.13161 0.00661 3.13681 0.00621 -0.00219 -3.13279 -3.13951 -0.00362 -0.00892 3.12698 -0.00103 -3.13678 3.10032 -0.03543 -0.00626 3.13387 3.11845 -0.02460 0.00623 -3.13429 -3.11852 0.02414 0.57447 2.68652 -1.50948 -2.58440 -0.47236 1.61484 -0.00116 3.13660 -3.13936 -0.00161 -0.00258 -3.14034 3.13793 0.00017 -0.00014 -0.00015 -0.00007 -0.00016 0.00007 -0.00006 -0.00005 -0.00010 -0.00013 -0.00007 -0.00003 -0.00007 -0.00006 -0.00002 -0.00006 -0.00001 -0.00001 -0.00010 -0.00004 -0.00009 -0.00001 -0.00002 -0.00002 0.00000 -0.00003 0.00001 -0.00004 -0.00002 -0.00009 -0.00002 -0.00002 -0.00003 -0.00002 -0.00001 -0.00004 -0.00008 0.00003 0.00005 -0.00003 0.00000 0.00003 -0.00002 -0.00006 0.00007 -0.00002 0.00002 -0.00001 -0.00005 0.00006 -0.00002 -0.00002 -0.00005 0.00008 -0.00002 -0.00003 0.00006 0.00001 0.00003 -0.00004 -0.00002 -0.00001 0.00003 -0.00005 -0.00003 0.00009 0.00001 -0.00002 -0.00003 0.00000 0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00005 0.00003 0.00003 -0.00004 -0.00004 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00003 0.00001 0.00002 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00001 -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 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00003 -0.00003 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00027 0.00027 -0.00009 -0.00014 0.00037 0.00013 -0.00009 -0.00011 -0.00007 -0.00003 0.00004 0.00006 -0.00012 0.00004 -0.00002 -0.00006 0.00002 -0.00011 0.00003 -0.00009 0.00005 -0.00001 -0.00002 0.00006 0.00003 -0.00006 -0.00005 0.00002 -0.00010 0.00003 0.00000 0.00000 0.00000 0.00006 0.00045 -0.00010 0.00002 0.00007 -0.00016 -0.00006 0.00022 -0.00019 -0.00006 0.00022 0.00011 0.00001 -0.00012 -0.00016 0.00040 -0.00024 -0.00022 -0.00020 0.00042 -0.00003 -0.00026 0.00030 -0.00006 0.00007 -0.00002 0.00003 -0.00034 0.00031 -0.00029 -0.00031 0.00059 -0.00007 0.00001 -0.00012 0.00009 0.00032 -0.00023 -0.00010 0.00016 -0.00005 -0.00004 -0.00014 0.00017 0.00006 -0.00015 0.00009 -0.00001 0.00007 -0.00006 -0.00001 -0.00003 -0.00007 0.00028 -0.00011 -0.00006 0.00043 0.00084 -0.00035 -0.00069 0.00021 0.00026 -0.00038 -0.00033 0.00034 -0.00007 0.00028 -0.00014 0.00002 0.00000 0.00009 0.00007 0.00032 0.00024 0.00060 0.00026 0.00018 0.00054 -0.00036 -0.00047 0.00007 -0.00004 0.00012 0.00019 0.00002 0.00009 -0.00034 -0.00002 -0.00024 0.00008 0.00005 0.00002 -0.00005 -0.00008 0.00008 0.00003 0.00009 0.00005 -0.00008 -0.00002 -0.00003 0.00003 -0.00002 -0.00008 0.00008 0.00002 -0.00008 -0.00016 -0.00021 -0.00029 0.00008 0.00015 0.00020 0.00027 -0.00047 -0.00014 -0.00028 -0.00060 -0.00027 -0.00041 -0.00005 -0.00008 -0.00002 -0.00005 -0.00001 0.00001 -0.00008 -0.00006 -0.00021 -0.00023 0.00021 -0.00002 0.00020 -0.00014 -0.00001 -0.00020 -0.00024 -0.00007 -0.00010 -0.00008 -0.00009 -0.00006 -0.00007 0.00001 -0.00002 -0.00015 -0.00003 -0.00016 -0.00002 -0.00005 -0.00005 0.00001 -0.00008 0.00003 -0.00003 -0.00004 -0.00012 -0.00003 -0.00003 -0.00007 -0.00003 0.00000 -0.00088 -0.00021 0.00007 0.00013 -0.00010 0.00008 0.00001 -0.00011 -0.00009 0.00023 -0.00004 0.00005 -0.00001 -0.00015 0.00024 -0.00009 -0.00007 -0.00018 0.00025 -0.00005 -0.00014 0.00019 0.00003 0.00010 -0.00013 -0.00005 -0.00007 0.00012 -0.00018 -0.00019 0.00038 0.00009 -0.00015 -0.00012 -0.00007 0.00027 -0.00002 0.00000 -0.00003 0.00001 -0.00003 -0.00002 0.00004 0.00000 -0.00004 0.00004 -0.00001 0.00004 -0.00003 0.00006 0.00003 -0.00010 0.00004 0.00004 -0.00007 -0.00123 -0.00164 0.00081 0.00177 -0.00001 -0.00007 -0.00022 -0.00028 -0.00029 0.00010 -0.00007 0.00032 0.00004 -0.00010 -0.00018 -0.00033 0.00303 0.00316 0.00335 0.00325 0.00338 0.00358 0.00022 0.00022 -0.00018 -0.00019 0.00005 0.00012 -0.00006 0.00001 -0.00005 -0.00095 0.00006 -0.00084 0.00006 0.00012 -0.00004 0.00001 -0.00018 -0.00011 -0.00004 0.00003 0.00010 0.00003 0.00003 -0.00003 0.00011 0.00018 0.00011 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0.00108 0.00020 0.00019 -0.00060 -0.00061 0.00005 0.00003 0.00021 0.00018 0.00006 -0.00010 -0.00010 -0.00026 0.00335 0.00340 0.00395 0.00351 0.00356 0.00411 -0.00014 -0.00025 -0.00011 -0.00022 0.00017 0.00032 -0.00004 0.00011 -0.00039 -0.00097 -0.00018 -0.00076 0.00011 0.00014 -0.00009 -0.00007 -0.00010 -0.00008 0.00006 0.00008 0.00002 0.00002 0.00000 0.00000 0.00009 0.00010 0.00018 0.00020 -0.00009 -0.00025 -0.00033 -0.00048 0.00016 0.00017 0.00039 0.00040 -0.00416 -0.00371 -0.00399 -0.00440 -0.00395 -0.00423 -0.00005 -0.00010 -0.00007 -0.00012 -0.00009 -0.00004 -0.00010 -0.00006 2.44718 2.44665 2.66045 2.47651 2.78685 2.71615 2.65877 2.85922 2.69813 2.68778 2.77855 2.68671 2.67365 2.06663 2.66882 2.65131 2.06987 2.66854 2.68967 2.86994 2.07096 2.06528 2.08358 2.09069 2.08795 2.09953 2.66374 2.07335 2.67070 2.07278 2.06975 2.08599 2.08618 2.09242 2.14649 2.15817 2.06204 2.06297 2.06876 2.09364 2.12069 2.06424 2.12094 2.09538 2.11915 2.08641 2.07759 2.09979 2.11004 2.07335 2.07819 2.07904 2.12590 2.11071 2.07837 2.09342 2.06553 2.11108 2.10645 2.11443 2.05983 2.10892 2.06571 2.08590 2.13156 1.94321 1.94157 1.92713 1.88620 1.90765 1.85544 2.14312 2.11720 2.02266 2.09147 2.09097 2.10075 2.11385 2.08138 2.08796 2.09467 2.09623 2.09228 1.94597 1.94776 1.93526 1.88721 1.87133 1.87288 -2.41860 0.80079 -3.02942 0.13505 -3.13538 -0.00450 0.00774 3.13863 -3.08097 -0.01600 0.07510 3.14008 0.00643 -3.13797 3.13331 -0.01109 -2.97236 1.20580 -0.84998 0.18415 -1.92087 2.30654 3.07585 -0.02593 0.01343 -3.08836 3.13536 -0.00467 0.00263 -3.13739 0.03069 -3.13264 -3.11973 0.00013 0.00124 3.13949 -3.13170 0.00655 3.13671 0.00613 -0.00213 -3.13272 -3.13949 -0.00360 -0.00892 3.12697 -0.00094 -3.13668 3.10050 -0.03523 -0.00635 3.13363 3.11812 -0.02508 0.00639 -3.13412 -3.11813 0.02455 0.57031 2.68280 -1.51347 -2.58880 -0.47631 1.61061 -0.00121 3.13650 -3.13944 -0.00173 -0.00268 -3.14039 3.13783 0.00012 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000159 0.000039 0.008655 0.001790 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.094973e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 3 4 5 5 5 6 7 7 7 8 8 9 10 10 11 11 11 12 13 14 14 14 15 16 16 17 17 18 19 19 19 4 4 6 15 9 6 8 14 10 12 15 16 9 20 13 13 21 12 17 19 22 23 24 25 26 27 18 28 18 29 30 31 32 33 1.295 1.2947 1.4078 1.3106 1.4744 1.4373 1.407 1.5132 1.4279 1.4224 1.4704 1.4218 1.4149 1.0936 1.4123 1.403 1.0953 1.4123 1.4233 1.5188 1.0959 1.0929 1.1026 1.1063 1.1049 1.111 1.4096 1.0972 1.4134 1.0969 1.0953 1.1039 1.104 1.1072 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 6 1 1 2 6 6 8 3 3 5 12 12 15 5 5 9 4 4 8 6 6 13 12 12 17 7 7 11 9 9 10 5 5 5 24 24 25 3 3 7 7 7 18 11 11 18 16 16 17 11 11 11 31 31 32 3 4 4 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 15 2 9 9 8 14 14 5 10 10 15 16 16 9 20 20 8 13 13 13 21 21 17 19 19 11 22 22 10 23 23 24 25 26 25 26 26 7 27 27 18 28 28 18 29 29 17 30 30 31 32 33 32 33 33 123.0094 123.6714 118.1407 118.1877 118.5462 119.9556 121.4929 118.2898 121.5295 120.0303 121.4143 119.5394 119.0443 120.3268 120.8599 118.8132 119.0882 119.1422 121.7666 120.9395 119.1049 119.9161 118.3473 120.9462 120.6993 121.149 118.0435 120.8075 118.3834 119.5421 122.0736 111.3361 111.2521 110.4306 108.0703 109.2665 106.3232 122.7972 121.2989 115.8925 119.8357 119.8126 120.3514 121.1108 119.2653 119.6238 120.0168 120.0985 119.8843 111.4933 111.598 110.8918 108.1107 107.2235 107.3158 -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 = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 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 15 15 6 6 1 1 2 2 8 8 14 14 6 6 14 14 6 6 6 8 8 8 3 3 5 5 15 15 16 16 12 12 16 16 12 12 15 15 5 5 20 20 4 4 8 8 6 6 21 21 17 17 19 19 12 12 19 19 12 12 12 17 17 17 7 7 28 28 11 11 29 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 16 16 16 16 17 17 17 6 6 15 15 9 9 9 9 6 6 6 6 8 8 8 8 14 14 14 14 14 14 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 16 9 9 9 9 13 13 13 13 13 13 13 13 12 12 12 12 17 17 17 17 19 19 19 19 19 19 18 18 18 18 18 18 18 5 10 7 27 8 13 8 13 3 10 3 10 9 20 9 20 24 25 26 24 25 26 13 21 13 21 11 22 11 22 3 27 3 27 18 28 18 28 4 13 4 13 10 23 10 23 9 23 9 23 7 22 7 22 18 29 18 29 31 32 33 31 32 33 17 30 17 30 16 30 16 -138.5294 45.9283 -173.6 7.6759 -179.6553 -0.2684 0.4779 179.8648 -176.5297 -0.9183 4.2913 179.9026 0.365 -179.7864 179.5308 -0.6206 -170.4957 68.8923 -48.9267 10.3501 -110.2619 131.9191 176.2414 -1.4714 0.7755 -176.9373 179.6333 -0.2854 0.1533 -179.7655 1.7805 -179.4314 -178.7369 0.0512 0.0645 179.8714 -179.428 0.379 179.7261 0.3559 -0.1256 -179.4958 -179.8809 -0.2073 -0.511 179.1626 -0.0593 -179.7241 177.6351 -2.0298 -0.3588 179.5577 178.674 -1.4095 0.357 -179.5815 -178.6783 1.3832 32.9149 153.926 -86.4866 -148.0751 -27.064 92.5235 -0.0664 179.7137 -179.8723 -0.0922 -0.1479 -179.9285 179.7903 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:19,14,18,17,16,13,10,12,8,15,11,5,7,9,6,3,4,1,2/E:(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1,19.1/rA:33O1O1N2NC3C3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHH/rB:;;s1s2;;s3s5;;s5;s4s8;s6;;s7s11;s9s10;s5;s3s7;s7;s11;s16s17;s11;s8;s10;s12;s13;s14;s14;s14;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.195267 0.000000 6.310465 6.317933 0.000000 1.254714 1.254892 5.610013 0.000000 4.721492 4.122349 2.430378 3.714409 0.000000 4.936149 4.936742 1.405304 4.204813 1.392312 0.000000 8.419164 8.432202 2.423507 7.754115 4.512767 3.681757 0.000000 3.570026 2.728292 3.701900 2.438092 1.394823 2.411625 5.816059 0.000000 2.305999 2.306078 4.190025 1.420002 2.415925 2.784811 6.359666 1.394797 0.000000 4.121290 4.721591 2.411008 3.714001 2.415907 1.392463 4.487755 2.789638 2.415974 0.000000 10.514471 10.530934 4.255895 9.857624 6.476783 5.657638 2.415997 7.847134 8.438732 6.448837 0.000000 9.133975 9.148256 2.861708 8.467092 5.114902 4.264756 1.394782 6.474795 7.047609 5.088379 1.394917 0.000000 2.727224 3.569810 3.689222 2.437513 2.789688 2.411735 5.796697 2.415948 1.394943 1.394812 7.824087 6.453867 0.000000 6.043284 5.048751 2.881411 4.927193 1.493727 2.514099 4.459629 2.489794 3.775782 3.791872 6.191931 4.951247 4.283277 0.000000 6.983950 6.993495 1.304881 6.303529 3.175325 2.306741 1.454250 4.417147 4.915193 3.154214 3.747074 2.468163 4.402027 3.413571 0.000000 9.244337 9.258591 3.671548 8.604662 5.509400 4.768908 1.394909 6.736719 7.263873 5.484817 2.789808 2.415962 6.716667 5.393162 2.466953 0.000000 11.186032 11.203454 5.071315 10.539655 7.206610 6.418292 2.789631 8.551736 9.139400 7.178393 1.394822 2.415887 8.527986 6.894628 4.243880 2.415932 0.000000 10.610467 10.626905 4.837683 9.976019 6.792614 6.046722 2.415994 8.064587 8.620145 6.766000 2.415962 2.789677 8.042213 6.550649 3.746229 1.394917 1.394769 0.000000 11.417252 11.434603 5.193731 10.766863 7.384887 6.583957 3.781968 8.753511 9.352036 7.356652 1.491562 2.500246 8.729693 7.048373 4.967813 4.281369 2.500236 3.781969 0.000000 3.930973 2.443362 4.571537 2.683410 2.143891 3.390458 6.573100 1.087728 2.166719 3.877227 8.563836 7.224304 3.408829 2.669419 5.228151 7.440972 9.246581 8.747367 9.451894 0.000000 4.773001 5.678437 2.645472 4.584475 3.404249 2.159836 4.370779 3.876439 3.397419 1.086832 6.175025 4.894269 2.149189 4.671836 3.239639 5.331960 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5.193477 4.325483 1.422371 6.554200 7.120144 5.178990 1.412266 0.000000 2.774481 3.651427 3.754457 2.489330 2.868963 2.463262 5.794953 2.469988 1.412324 1.403042 7.928476 6.548899 0.000000 6.183245 5.146479 2.862594 5.038500 1.513195 2.554943 4.934106 2.548308 3.845464 3.865566 6.275553 4.998102 4.382028 0.000000 7.115336 7.343620 1.310597 6.534752 3.570853 2.389520 1.470377 4.769352 5.080897 3.009440 3.819815 2.522962 4.378830 3.977515 0.000000 9.402621 9.790783 3.706297 8.935322 6.026262 4.880112 1.421761 7.246530 7.509132 5.302968 2.853988 2.457355 6.666997 6.193751 2.492640 0.000000 11.334357 11.522980 5.134483 10.763041 7.486282 6.510519 2.824051 8.832335 9.295239 7.162415 1.423316 2.434990 8.564882 7.293689 4.294254 2.445019 0.000000 10.771408 11.127976 4.889523 10.291989 7.254019 6.159098 2.450034 8.529071 8.851676 6.637225 2.470298 2.824373 8.018616 7.262320 3.786734 1.409633 1.413391 0.000000 11.576313 11.425860 5.310300 10.842569 7.333909 6.670546 3.863747 8.701921 9.395856 7.584257 1.518841 2.550969 8.916069 6.824807 5.073342 4.372635 2.557350 3.861226 0.000000 3.965648 2.419160 4.617129 2.679257 2.180426 3.448803 7.004928 1.093625 2.165561 3.917371 8.715563 7.342730 3.445771 2.780790 5.707422 8.161870 9.653430 9.413597 9.363055 0.000000 4.842272 5.770479 2.707972 4.653738 3.467777 2.181821 4.070175 3.919006 3.416222 1.095329 6.243697 4.963860 2.168217 4.734681 2.828751 4.788063 6.710456 6.093792 7.372524 5.011987 0.000000 8.829500 8.665838 2.590235 8.069917 4.587600 3.909511 2.165592 5.945012 6.620922 4.908775 2.186501 1.095890 6.201527 4.279493 2.719248 3.438074 3.439784 3.919869 2.778309 6.662293 4.874471 0.000000 2.431688 3.976260 4.658285 2.690412 3.961396 3.465738 6.494134 3.450767 2.170556 2.188962 8.664418 7.323625 1.092931 5.474569 5.120743 7.234603 9.210007 8.580685 9.698125 4.330129 2.529998 7.049755 0.000000 6.259450 4.850139 3.939694 5.019848 2.172475 3.472229 6.024012 2.662549 4.071823 4.649734 7.242847 6.010672 4.901896 1.102621 5.076693 7.286561 8.310101 8.331949 7.665972 2.441253 5.607251 5.225234 5.969175 0.000000 6.762226 5.765144 2.996956 5.646478 2.174231 2.935311 4.698513 3.221443 4.445903 4.263661 6.087768 4.871955 4.887102 1.106310 3.830953 5.826971 6.981593 6.873755 6.731122 3.452700 5.046554 4.327210 5.962807 1.787860 0.000000 6.868438 5.957259 2.664861 5.778706 2.162843 2.788391 4.531445 3.332994 4.524312 4.157606 5.524711 4.313249 4.874529 1.104923 3.820336 5.883858 6.667205 6.821264 5.916853 3.644296 4.877419 3.455357 5.949053 1.800172 1.769715 0.000000 6.818818 7.261557 2.113055 6.367520 3.897868 2.668531 2.196178 4.896775 4.987559 2.879877 4.664243 3.488892 4.150222 4.535505 1.111041 2.656974 4.872836 4.063774 6.021891 5.875729 2.561158 3.814145 4.755417 5.599746 4.301530 4.607480 0.000000 9.106697 9.648473 4.010675 8.736655 6.155198 4.959653 2.185476 7.255120 7.371859 5.169908 3.951162 3.451762 6.452324 6.499480 2.701762 1.097184 3.441859 2.180345 5.469802 8.201801 4.586563 4.340172 6.918016 7.589522 6.086108 6.361806 2.391238 0.000000 12.419819 12.604634 6.212362 11.851370 8.547852 7.595287 3.920910 9.903903 10.383048 8.245798 2.180674 3.428756 9.648757 8.290975 5.391066 3.436008 1.096869 2.175646 2.757268 10.707692 7.769746 4.350103 10.279658 9.280655 7.964775 7.620893 5.948625 4.344695 0.000000 11.495777 11.956616 5.849085 11.082784 8.182491 7.054322 3.444594 9.418400 9.669436 7.424296 3.458581 3.919608 8.775533 8.238942 4.666735 2.176060 2.177142 1.095279 4.733449 10.319500 6.808419 5.015137 9.262797 9.312069 7.794017 7.855390 4.750183 2.513312 2.501302 0.000000 11.157632 10.970995 5.124694 10.415870 6.992767 6.396091 4.128832 8.309642 9.005751 7.305427 2.180385 2.730079 8.576354 6.502955 5.128035 4.895506 3.421822 4.611861 1.103896 8.942506 7.149795 2.560297 9.361809 7.283438 6.583514 5.510321 6.157038 5.972957 3.736004 5.555384 0.000000 12.488565 12.434790 6.269363 11.807607 8.370633 7.634012 4.625605 9.728214 10.361214 8.456446 2.181753 3.432834 9.804170 7.914077 5.927687 4.889528 2.710427 4.107445 1.103975 10.418074 8.147831 3.785975 10.530015 8.761604 7.822100 7.003312 6.810544 5.967686 2.491110 4.802166 1.787458 0.000000 11.967745 11.626726 5.653497 11.143706 7.490465 6.997164 4.340280 8.876771 9.704273 8.051235 2.175375 3.058227 9.355626 6.774587 5.486979 4.867271 3.106562 4.367939 1.107234 9.443032 7.956315 3.174959 10.210148 7.539096 6.578719 5.879869 6.441203 5.942643 3.227085 5.204936 1.779994 1.781115 0.000000 1.1353440 0.1287270 0.1200120 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= 208 208 208 208 208 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 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= 8460 LenP2D= 27341. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 4.51D-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= 207 207 207 207 207 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -838.339917102955 -838.379103605733 -0.039186502778 -838.718180762713 -0.339077156980 -838.748094178171 -0.029913415458 -838.755001710467 -0.006907532296 -838.759184101310 -0.004182390843 -838.760557725733 -0.001373624423 -838.760892277799 -0.000334552066 -838.760911739089 -0.000019461291 -838.760911020499 0.000000718590 -838.760910685352 0.000000335147 -838.760911363008 -0.000000677656 -838.760911374279 -0.000000011271 -838.760911418862 -0.000000044583 -838.760911422577 -0.000000003715 -838.760911423140 -0.000000000563 -838.760911423231 -0.000000000090 -838.760911423258 -0.000000000028 -838.760911423 18 8.359935231384e+02 -4.486864126077e+03 1.545777108604e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290340116. IVT= 164240 IEndB= 164240 NGot= 2818572288 MDV= 2533483793 LenX= 2533483793 LenY= 2533435828 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. -3.38650976e+00 1.30002127e-01 3.16862306e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 8 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 0.019604079 -0.046725860 -0.017916713 0.021184560 0.044145281 0.022536752 -0.004760819 0.001640077 0.003099984 -0.003220763 -0.000185170 -0.000543399 0.012083288 0.022011823 0.007742512 -0.014197485 -0.006561026 -0.008232322 0.014930989 0.001331141 -0.002601392 0.000700599 0.008637347 0.003012874 -0.019152252 0.000370067 -0.002468922 0.010354724 -0.012666445 -0.004990962 -0.002505836 0.003182145 -0.012240075 -0.005621750 0.004679050 -0.009703188 -0.003520150 -0.017855254 -0.008879057 -0.001674005 0.006401484 0.000574784 0.001153504 -0.001054603 0.001872936 -0.002147028 -0.006411585 0.014392244 -0.008454283 -0.003516456 0.008733287 -0.003936656 -0.003719006 0.010155414 -0.004383313 -0.000785200 -0.007379041 0.004894324 0.000761121 0.001114722 -0.003984846 -0.002317707 -0.002052121 0.006079246 0.000446079 -0.002220741 0.007134803 -0.001258886 0.000663628 0.004113170 0.001944663 0.002206178 -0.007334523 0.002093810 0.004244070 -0.007509272 0.001311574 -0.002183396 -0.000299686 -0.001326405 0.002154478 0.005133157 -0.002255890 0.004490815 -0.006299177 0.000431919 -0.001883108 -0.003041739 -0.002349739 0.004984806 0.002793425 0.001809683 -0.005552807 -0.006096449 0.000101598 -0.000249337 -0.002019836 0.007690371 -0.002882905 0.046725860 0.009959668 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -838.780857599457 -838.780892684341 -0.000035084884 -838.780891239688 0.000001444653 -838.780893097503 -0.000001857815 -838.780893112895 -0.000000015391 -838.780893129841 -0.000000016947 -838.780893139249 -0.000000009408 -838.780893139810 -0.000000000561 -838.780893139902 -0.000000000092 -838.780893139885 0.000000000017 -838.780893140 10 8.347137559590e+02 -4.436575521507e+03 1.521502730245e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290340116. IVT= 164240 IEndB= 164240 NGot= 2818572288 MDV= 2533483793 LenX= 2533483793 LenY= 2533435828 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 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0.12767 0.22127 0.22006 1.17438 0.81403 0.75368 0.57236 0.92649 0.94461 0.74542 0.11048 0.13099 0.21608 1.17418 0.81431 0.72369 0.72868 0.93297 0.87282 0.93077 0.22551 0.16886 0.23011 1.17448 0.81397 0.77281 0.55649 0.92418 0.80246 0.83559 0.05332 0.22149 0.23991 1.17439 0.81404 0.75314 0.56482 0.92605 0.83516 0.84635 0.07906 0.19414 0.19557 1.17443 0.81405 0.75608 0.55481 0.93801 0.82570 0.83517 0.19602 0.14534 0.14468 1.17441 0.81413 0.75540 0.52318 0.92246 0.83838 0.84713 0.01990 0.17374 0.15224 1.17419 0.81432 0.72316 0.73440 0.92377 0.90865 0.90107 0.22819 0.20365 0.19584 0.50746 0.20136 0.51345 0.23200 0.51136 0.21476 0.50654 0.20755 0.51110 0.26211 0.50662 0.25463 0.50476 0.24451 0.51290 0.25436 0.51462 0.25185 0.51536 0.24689 0.51545 0.25185 0.50930 0.25786 0.50990 0.26427 0.50630 0.25355 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 -0.219396 -0.218477 -0.065675 0.015487 0.371331 0.119262 0.452323 -0.542627 0.399092 -0.317749 0.447272 -0.517846 -0.388506 -0.801897 -0.394698 -0.382742 -0.384273 -0.220965 -0.807231 0.291181 0.254543 0.273877 0.285904 0.226798 0.238745 0.250726 0.232737 0.233537 0.237744 0.232703 0.232838 0.225830 0.240152 0.00000 -3.45051094e+00 1.23383660e-02 3.22025036e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.7703 0.0314 0.8185 8.8085 -138.6293 -103.9727 -108.8569 3.4417 1.4542 -5.0731 -21.4763 13.1803 8.2960 3.4417 1.4542 -5.0731 -425.2685 3.3488 -4.2644 -0.3053 13.4280 -3.6707 2.3545 -4.6561 4.4304 20.5141 -11038.3798 -996.5914 -427.7694 52.0126 93.0275 -54.1686 113.3028 14.3433 109.2243 -1846.0921 -1656.2265 -233.9776 -59.4097 -19.5502 -8.9228 0 -838.7808931 7.027E-9 5.224E-5 -15.9671211,9.7992326,6.1678885,2.5587999,1.0811821,-3.7717545 C01 [X(C15H14N2O2)] -3.4505109 0.0123384 0.322025 @ -0.000017971 0.000147933 -0.000026493 -0.000034209 -0.000153968 -0.000043379 -0.000043656 -0.000053373 0.000114687 0.000123439 -0.000000762 0.000090917 -0.000066549 0.000043032 0.000003749 0.000097866 -0.000077310 -0.000068900 -0.000067248 -0.000006177 -0.000008977 0.000002827 0.000020852 0.000039170 -0.000221389 0.000026765 -0.000017194 -0.000050377 0.000084366 0.000003097 0.000068736 0.000020171 -0.000008488 -0.000064083 -0.000026973 0.000002273 0.000022029 -0.000048373 -0.000011415 0.000043663 -0.000030775 -0.000050438 0.000078432 0.000032364 -0.000159432 0.000018771 0.000012108 -0.000020778 0.000027001 -0.000005647 0.000059400 -0.000000378 0.000045942 -0.000044587 0.000018189 -0.000062327 0.000010907 0.000017941 -0.000037648 -0.000005276 -0.000028986 0.000034275 0.000017649 0.000012673 -0.000017821 0.000009725 0.000040735 0.000045676 -0.000000984 -0.000016863 -0.000018165 0.000002402 0.000025154 -0.000000071 0.000010101 -0.000003843 -0.000040376 0.000037980 0.000000508 0.000032075 0.000047028 -0.000002719 0.000019758 -0.000014502 0.000016850 0.000003667 -0.000005593 0.000004488 0.000014258 -0.000015065 -0.000002583 0.000018429 0.000040603 0.000026648 -0.000003005 -0.000005729 -0.000025096 -0.000018899 0.000017543 240.17269999999985 AuxInfo=1/0/N:19,14,18,17,16,13,10,12,8,15,11,5,7,9,6,3,4,1,2/E:(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1,19.1/rA:33O1O1N2NC3C3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHH/rB:;;s1s2;;s3s5;;s5;s4s8;s6;;s7s11;s9s10;s5;s3s7;s7;s11;s16s17;s11;s8;s10;s12;s13;s14;s14;s14;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000144754 EM64L-G09RevD.01 22-Jul-2017 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:19,14,18,17,16,13,10,12,8,15,11,5,7,9,6,3,4,1,2/E:(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1,19.1/rA:33O1O1N2NC3C3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHH/rB:;;s1s2;;s3s5;;s5;s4s8;s6;;s7s11;s9s10;s5;s3s7;s7;s11;s16s17;s11;s8;s10;s12;s13;s14;s14;s14;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31474.inp" -scrdir="/scratch/" chk=000144754-Freq.chk nprocshared=4 mem=3GB #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 000144754 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| 0.000241 0.000063 0.158159 0.030154 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.800538e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1241.5781846065 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:19,14,18,17,16,13,10,12,8,15,11,5,7,9,6,3,4,1,2/E:(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1,19.1/rA:33O1O1N2NC3C3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHH/rB:;;s1s2;;s3s5;;s5;s4s8;s6;;s7s11;s9s10;s5;s3s7;s7;s11;s16s17;s11;s8;s10;s12;s13;s14;s14;s14;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.283031 0.000000 6.411898 6.393250 0.000000 1.294962 1.294688 5.688906 0.000000 4.824146 4.182467 2.442491 3.787180 0.000000 5.029657 5.021447 1.407789 4.283039 1.437333 0.000000 8.551710 8.757937 2.442814 7.972399 4.831710 3.752496 0.000000 3.653287 2.775533 3.719429 2.490883 1.407010 2.445083 6.118864 0.000000 2.377376 2.377726 4.214785 1.474433 2.447901 2.808630 6.509491 1.414944 0.000000 4.176525 4.795407 2.474544 3.766464 2.481789 1.427947 4.401770 2.824396 2.418085 0.000000 10.661550 10.679407 4.335391 9.999581 6.582893 5.736929 2.468960 7.953318 8.529892 6.547468 0.000000 9.269315 9.273446 2.924031 8.590809 5.193477 4.325483 1.422370 6.554200 7.120144 5.178989 1.412266 0.000000 2.774481 3.651427 3.754457 2.489331 2.868962 2.463261 5.794953 2.469988 1.412325 1.403042 7.928476 6.548898 0.000000 6.183245 5.146479 2.862594 5.038500 1.513195 2.554943 4.934107 2.548308 3.845464 3.865566 6.275553 4.998102 4.382028 0.000000 7.115336 7.343620 1.310598 6.534753 3.570853 2.389521 1.470377 4.769353 5.080897 3.009440 3.819815 2.522962 4.378830 3.977516 0.000000 9.402620 9.790783 3.706297 8.935322 6.026262 4.880112 1.421761 7.246529 7.509132 5.302968 2.853988 2.457354 6.666996 6.193751 2.492640 0.000000 11.334356 11.522980 5.134482 10.763040 7.486282 6.510518 2.824051 8.832335 9.295239 7.162415 1.423315 2.434989 8.564881 7.293689 4.294253 2.445019 0.000000 10.771408 11.127975 4.889523 10.291989 7.254019 6.159098 2.450034 8.529071 8.851676 6.637225 2.470297 2.824372 8.018615 7.262320 3.786733 1.409633 1.413391 0.000000 11.576313 11.425860 5.310300 10.842570 7.333909 6.670546 3.863747 8.701922 9.395856 7.584257 1.518841 2.550970 8.916069 6.824807 5.073343 4.372636 2.557349 3.861225 0.000000 3.965647 2.419159 4.617129 2.679257 2.180426 3.448803 7.004928 1.093625 2.165560 3.917371 8.715563 7.342730 3.445771 2.780790 5.707422 8.161870 9.653430 9.413596 9.363056 0.000000 4.842272 5.770479 2.707972 4.653738 3.467777 2.181821 4.070175 3.919006 3.416222 1.095328 6.243697 4.963860 2.168217 4.734681 2.828751 4.788063 6.710456 6.093792 7.372524 5.011987 0.000000 8.829499 8.665837 2.590234 8.069917 4.587599 3.909511 2.165592 5.945011 6.620922 4.908774 2.186501 1.095890 6.201526 4.279493 2.719248 3.438074 3.439784 3.919869 2.778310 6.662292 4.874471 0.000000 2.431688 3.976259 4.658285 2.690412 3.961395 3.465738 6.494134 3.450766 2.170556 2.188962 8.664418 7.323625 1.092931 5.474568 5.120743 7.234603 9.210007 8.580684 9.698125 4.330129 2.529998 7.049754 0.000000 6.259450 4.850138 3.939694 5.019848 2.172475 3.472229 6.024012 2.662549 4.071824 4.649733 7.242847 6.010672 4.901896 1.102620 5.076694 7.286560 8.310101 8.331948 7.665972 2.441254 5.607250 5.225233 5.969174 0.000000 6.762226 5.765144 2.996956 5.646478 2.174232 2.935311 4.698513 3.221443 4.445904 4.263661 6.087768 4.871955 4.887101 1.106310 3.830953 5.826971 6.981593 6.873755 6.731122 3.452701 5.046554 4.327209 5.962807 1.787859 0.000000 6.868437 5.957258 2.664860 5.778706 2.162844 2.788391 4.531446 3.332994 4.524313 4.157606 5.524711 4.313250 4.874529 1.104923 3.820337 5.883858 6.667205 6.821264 5.916853 3.644296 4.877419 3.455357 5.949052 1.800171 1.769715 0.000000 6.818818 7.261557 2.113055 6.367520 3.897868 2.668532 2.196178 4.896775 4.987560 2.879877 4.664243 3.488891 4.150222 4.535505 1.111040 2.656973 4.872836 4.063773 6.021891 5.875729 2.561158 3.814144 4.755417 5.599746 4.301530 4.607480 0.000000 9.106697 9.648472 4.010675 8.736654 6.155198 4.959652 2.185476 7.255119 7.371858 5.169907 3.951161 3.451761 6.452323 6.499480 2.701761 1.097183 3.441859 2.180345 5.469801 8.201801 4.586562 4.340172 6.918016 7.589521 6.086108 6.361805 2.391237 0.000000 12.419819 12.604634 6.212362 11.851370 8.547853 7.595287 3.920910 9.903903 10.383049 8.245798 2.180674 3.428756 9.648757 8.290976 5.391066 3.436009 1.096869 2.175647 2.757268 10.707692 7.769747 4.350103 10.279659 9.280655 7.964775 7.620894 5.948625 4.344695 0.000000 11.495776 11.956615 5.849085 11.082784 8.182491 7.054322 3.444594 9.418399 9.669436 7.424295 3.458581 3.919607 8.775532 8.238942 4.666734 2.176060 2.177142 1.095279 4.733448 10.319500 6.808419 5.015136 9.262797 9.312068 7.794017 7.855390 4.750182 2.513312 2.501302 0.000000 11.157632 10.970994 5.124693 10.415870 6.992767 6.396091 4.128832 8.309642 9.005752 7.305426 2.180386 2.730079 8.576353 6.502955 5.128035 4.895506 3.421822 4.611861 1.103897 8.942506 7.149794 2.560297 9.361808 7.283438 6.583514 5.510322 6.157038 5.972957 3.736005 5.555384 0.000000 12.488564 12.434789 6.269363 11.807607 8.370633 7.634012 4.625605 9.728214 10.361214 8.456445 2.181753 3.432834 9.804169 7.914076 5.927687 4.889529 2.710427 4.107445 1.103975 10.418074 8.147831 3.785975 10.530015 8.761603 7.822099 7.003312 6.810544 5.967686 2.491111 4.802166 1.787458 0.000000 11.967745 11.626725 5.653497 11.143706 7.490465 6.997164 4.340280 8.876771 9.704274 8.051235 2.175375 3.058228 9.355626 6.774588 5.486979 4.867271 3.106561 4.367939 1.107234 9.443033 7.956315 3.174960 10.210148 7.539096 6.578719 5.879870 6.441203 5.942643 3.227084 5.204936 1.779995 1.781115 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:19,14,18,17,16,13,10,12,8,15,11,5,7,9,6,3,4,1,2/E:(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1,19.1/rA:33O1O1N2NC3C3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHH/rB:;;s1s2;;s3s5;;s5;s4s8;s6;;s7s11;s9s10;s5;s3s7;s7;s11;s16s17;s11;s8;s10;s12;s13;s14;s14;s14;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1353441 0.1287270 0.1200120 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= 8460 LenP2D= 27341. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 4.51D-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= 207 207 207 207 207 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -838.360516611471 -838.510506949949 -0.149990338478 -838.725105914780 -0.214598964831 -838.756168502103 -0.031062587323 -838.769287319920 -0.013118817817 -838.774555009901 -0.005267689981 -838.780194106548 -0.005639096647 -838.780916090585 -0.000721984038 -838.780939892210 -0.000023801625 -838.780943682091 -0.000003789881 -838.780922920372 0.000020761719 -838.780922907454 0.000000012918 -838.780923052892 -0.000000145438 -838.780923060291 -0.000000007400 -838.780923140622 -0.000000080330 -838.780923143250 -0.000000002628 -838.780923143614 -0.000000000365 -838.780923143680 -0.000000000065 -838.780923143678 0.000000000001 -838.780923144 19 8.347135570432e+02 -4.436575162471e+03 1.521502497678e+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= 402653184 MDV= 117564765 LenX= 117564765 LenY= 117516800 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= 402652632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290185749. 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= 1.61D+03 3.23D+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= 5.96D+02 6.82D+00. 99 vectors produced by pass 2 Test12= 1.01D-14 1.00D-09 XBig12= 1.51D+00 1.40D-01. 99 vectors produced by pass 3 Test12= 1.01D-14 1.00D-09 XBig12= 1.09D-03 4.54D-03. 76 vectors produced by pass 4 Test12= 1.01D-14 1.00D-09 XBig12= 2.57D-07 5.15D-05. 16 vectors produced by pass 5 Test12= 1.01D-14 1.00D-09 XBig12= 2.87D-11 7.40D-07. 3 vectors produced by pass 6 Test12= 1.01D-14 1.00D-09 XBig12= 5.09D-15 7.45D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 491 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 231.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 414.337 -6.400 179.557 -4.779 0.822 100.027 787.391 -31.772 416.289 -15.042 -14.440 178.175 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2150.200S 2017-07-22T00:47:12.000+02:00 -18.78798 -18.78784 -14.19927 -14.02519 -9.97227 -9.96693 -9.96592 -9.93900 -9.93600 -9.93545 -9.93316 -9.93081 -9.92891 -9.92822 -9.92598 -9.92549 -9.92022 -9.90551 -9.90031 -1.09595 -0.94025 -0.88375 -0.81025 -0.79779 -0.74397 -0.72281 -0.71492 -0.70075 -0.64860 -0.64041 -0.63711 -0.59465 -0.56912 -0.55391 -0.53125 -0.51377 -0.49125 -0.47389 -0.47031 -0.45693 -0.45637 -0.42950 -0.42157 -0.41813 -0.40983 -0.39881 -0.39134 -0.38815 -0.38424 -0.38109 -0.37436 -0.35661 -0.35322 -0.34446 -0.33792 -0.32885 -0.32351 -0.31575 -0.30865 -0.27061 -0.25780 -0.24618 -0.24404 -0.23897 -0.23517 -0.22646 -0.21316 -0.13123 -0.10354 -0.05678 -0.05428 -0.03599 -0.01064 0.06357 0.08003 0.08257 0.08374 0.08678 0.09226 0.09746 0.11181 0.11851 0.12624 0.12860 0.13675 0.14556 0.14603 0.14991 0.15482 0.15874 0.16736 0.17309 0.17920 0.18208 0.18809 0.19656 0.20542 0.21456 0.21864 0.23374 0.23684 0.24190 0.24677 0.25543 0.26010 0.26880 0.27306 0.27889 0.29162 0.30259 0.31284 0.31666 0.32233 0.33020 0.33516 0.34107 0.34424 0.34743 0.35258 0.35738 0.36278 0.37181 0.37458 0.37763 0.38381 0.38788 0.39478 0.39999 0.40316 0.40675 0.41156 0.41937 0.42196 0.43512 0.46019 0.46302 0.46447 0.47768 0.49012 0.50277 0.51969 0.53243 0.54151 0.54192 0.54848 0.55957 0.57340 0.59125 0.60323 0.61126 0.62019 0.63412 0.63828 0.66238 0.67926 0.68277 0.68883 0.69603 0.70323 0.72914 0.74504 0.75392 0.78540 0.82395 0.85765 0.87682 0.88484 0.88863 0.90008 0.91703 0.92404 0.93917 0.95170 0.96208 0.99309 1.02695 1.03350 1.04279 1.05833 1.06098 1.08427 1.08922 1.08998 1.10353 1.13553 1.16157 1.19394 1.22001 1.23861 1.27444 1.28125 1.30754 1.32846 1.39003 1.42417 1.44581 1.51356 1.55461 1.75519 22.26112 22.31975 22.49976 22.52938 22.53532 22.56465 22.59435 22.61701 22.62369 22.63646 22.65893 22.68605 22.69914 22.76456 22.76614 31.35574 31.54241 41.46033 41.56688 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 -0.219398 -0.218472 -0.065664 0.015513 0.371265 0.119265 0.452267 -0.542540 0.399062 -0.317701 0.447228 -0.517833 -0.388594 -0.801862 -0.394719 -0.382666 -0.384259 -0.220962 -0.807262 0.291163 0.254530 0.273872 0.285924 0.226791 0.238740 0.250724 0.232749 0.233511 0.237760 0.232700 0.232850 0.225846 0.240171 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 -0.219398 -0.218472 -0.065664 0.015513 0.371265 0.119265 0.452267 -0.251377 0.399062 -0.063171 0.447228 -0.243961 -0.102670 -0.085606 -0.161970 -0.149155 -0.146499 0.011738 -0.108396 0.00000 3.45099232e+00 -5.22939597e-02 -3.15009884e-01 4.14337366e+02 -6.40048994e+00 1.79556615e+02 -4.77865330e+00 8.22122956e-01 1.00027202e+02 -15.5631 -0.0005 0.0004 0.0007 3.2938 6.0726 7.8546 26.5278 36.9164 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -15.3125 26.4812 36.8730 44.7089 65.2006 99.8337 111.4648 124.9803 169.6438 193.6555 203.6008 206.0648 244.6701 275.1878 320.9367 339.1741 373.4368 418.6548 435.8359 444.7910 460.5980 515.1727 526.5401 530.0585 552.9580 577.8544 595.5946 651.6020 686.7377 701.3281 733.8738 741.7181 750.7130 793.6348 799.7677 838.9603 907.0059 909.6686 926.2357 934.2909 940.5065 975.1968 984.8920 988.1656 993.6039 996.4791 1011.7741 1049.9146 1051.5291 1084.3056 1099.4383 1124.6278 1155.6685 1182.1615 1191.5657 1211.6896 1218.4055 1265.2853 1268.8188 1299.5635 1352.5860 1367.6332 1388.3189 1395.1298 1400.3291 1401.8961 1417.1051 1436.3962 1453.7561 1466.9977 1474.0406 1475.2508 1478.6765 1486.6586 1574.5799 1589.9331 1592.8270 1612.2315 1626.7590 2954.5224 2979.4589 2983.6725 3061.1012 3061.7407 3089.7118 3098.2422 3120.8471 3128.8811 3142.0642 3144.2532 3158.0139 3170.6266 3183.3305 1.0143 4.2350 6.3422 5.4373 8.2368 5.5457 1.0604 4.5829 5.9697 3.2246 3.5033 4.4889 4.5918 2.8139 3.6514 4.3442 4.9829 5.7304 3.5348 3.4013 3.4568 4.9563 3.9411 6.0586 3.9918 4.3918 6.1739 7.6690 5.0166 2.0291 4.9608 6.5666 5.2708 2.6803 1.8828 1.5622 1.3530 5.1534 1.3699 1.4127 2.1731 1.3455 1.5172 5.6498 1.4928 1.5517 1.6091 1.5530 1.5818 1.8731 1.6550 1.9103 1.7940 1.1025 2.3653 7.0532 3.1105 1.5680 1.7397 1.4401 8.5384 2.2083 5.6449 3.1614 1.2681 1.3563 2.9121 2.3208 1.0757 2.2653 1.2854 1.2742 1.1826 2.0783 8.0351 6.8322 5.9392 6.2449 6.8594 1.0869 1.0386 1.0374 1.0958 1.0953 1.1000 1.1003 1.0868 1.0917 1.0918 1.0898 1.0989 1.0920 1.0952 0.0001 0.0017 0.0051 0.0064 0.0206 0.0326 0.0078 0.0422 0.1012 0.0713 0.0856 0.1123 0.1620 0.1256 0.2216 0.2944 0.4094 0.5918 0.3956 0.3965 0.4321 0.7750 0.6438 1.0029 0.7191 0.8640 1.2904 1.9185 1.3939 0.5880 1.5742 2.1285 1.7502 0.9947 0.7096 0.6478 0.6558 2.5125 0.6924 0.7266 1.1325 0.7539 0.8671 3.2504 0.8683 0.9078 0.9705 1.0086 1.0305 1.2975 1.1787 1.4236 1.4117 0.9077 1.9786 6.1012 2.7206 1.4790 1.6501 1.4330 9.2036 2.4336 6.4104 3.6254 1.4651 1.5705 3.4456 2.8213 1.3395 2.8724 1.6455 1.6338 1.5235 2.7063 11.7374 10.1757 8.8780 9.5638 10.6951 5.5902 5.4323 5.4413 6.0497 6.0493 6.1868 6.2231 6.2367 6.2970 6.3508 6.3481 6.4571 6.4681 6.5391 0.8252 0.3943 0.4055 0.3245 0.0121 1.4251 0.9689 2.1092 5.0726 3.1875 5.7921 0.7200 5.0368 9.5219 2.2753 2.4531 0.6280 1.8511 13.8495 3.9725 4.4091 1.6461 0.0668 0.0320 3.9038 1.0169 10.1093 24.2658 12.0803 39.6179 5.6801 10.7152 18.6426 33.8071 34.8067 37.4535 3.6916 20.8913 17.3345 3.4474 12.2004 3.9309 28.4491 1.5743 24.8506 1.2297 0.1672 11.8818 19.4803 71.6149 15.0443 82.2574 63.3174 9.0009 7.9803 610.7162 128.2752 47.6589 3.6355 15.6418 100.9361 6.8827 6.0323 2.3254 14.1690 26.7150 18.4646 25.5711 18.2628 8.5392 14.0460 25.3163 7.8946 47.7208 153.8149 188.4243 142.4463 3.1273 88.0308 37.1841 28.8980 17.1041 12.5800 20.3813 15.3930 19.7634 0.3583 18.4553 4.1704 5.6628 34.3792 1.0009 1.6262 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 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.23 0.34 -0.39 -0.24 -0.14 0.48 0.55 -0.23 -0.13 0.02 0.05 0.18 0.00 -0.02 0.02 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