Gaussian 09 GINC-KIMIK2029 CBGUSER 000143350 EM64L-G09RevD.01 17-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 238.17669999999987 0 1 AuxInfo=1/0/N:19,14,15,10,11,12,13,16,17,6,8,4,7,18,5,9,3,1,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:32O1ONC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s3s4;s3;s3;s1s5s8;s4;s5;s7;s7;s10;s11s14;s12;s13;s2s16s17;s2;s6;s8;s10;s11;s12;s13;s14;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16482.inp" -scrdir="/scratch/" chk=000143350.chk nprocshared=4 mem=7GB #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 000143350 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 3 3 3 4 4 4 5 5 6 7 7 8 8 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 19 19 19 9 18 19 6 7 8 5 6 10 9 11 20 12 13 9 21 14 22 15 23 16 24 17 25 15 26 27 18 28 18 29 30 31 32 1.2844 1.3611 1.4267 1.3393 1.4234 1.3381 1.4117 1.3963 1.4038 1.4005 1.4044 1.0847 1.384 1.384 1.3874 1.0859 1.3949 1.0877 1.3957 1.0878 1.3949 1.0852 1.3947 1.0851 1.3925 1.0862 1.0863 1.3949 1.0847 1.3948 1.0866 1.095 1.0953 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 6 6 7 5 5 6 4 4 9 3 3 4 3 3 12 3 3 9 1 1 5 4 4 14 5 5 15 7 7 16 7 7 17 10 10 15 11 11 14 12 12 18 13 13 18 2 2 16 2 2 2 30 30 31 2 3 3 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 7 8 8 6 10 10 9 11 11 4 20 20 12 13 13 9 21 21 5 8 8 14 22 22 15 23 23 16 24 24 17 25 25 15 26 26 14 27 27 18 28 28 18 29 29 16 17 17 30 31 32 31 32 32 117.068 118.6613 122.5568 118.7819 118.4583 119.6784 121.8633 119.0895 119.1567 121.7538 120.3635 119.534 119.9945 119.2084 119.2138 121.5778 120.2186 118.8555 120.8125 122.9626 117.7242 119.3132 120.4081 120.6529 118.939 120.604 122.1838 117.2122 119.204 123.4698 117.2508 119.2157 123.5477 117.1592 120.057 119.9495 119.9935 120.0958 119.9546 119.9496 120.0025 116.1964 123.7974 120.0032 119.712 120.2813 119.9986 120.0047 119.9968 107.1651 111.551 111.5713 106.9604 106.9568 112.2795 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 19 19 18 18 18 7 7 8 8 6 6 8 8 6 6 7 7 6 6 10 10 5 5 10 10 5 5 6 6 4 4 11 11 4 4 9 9 3 3 13 13 3 3 12 12 3 3 21 21 4 4 22 22 5 5 23 23 7 7 24 24 7 7 25 25 10 10 26 26 12 12 28 28 13 13 29 29 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 19 19 19 6 6 6 6 7 7 7 7 8 8 8 8 5 5 5 5 6 6 6 6 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 18 18 18 18 16 17 30 31 32 4 20 4 20 12 13 12 13 9 21 9 21 9 11 9 11 3 20 3 20 14 22 14 22 1 8 1 8 15 23 15 23 16 24 16 24 17 25 17 25 1 5 1 5 15 26 15 26 14 27 14 27 18 28 18 28 18 29 18 29 11 27 11 27 2 17 2 17 2 16 2 16 -0.0064 179.9923 179.8574 -63.3829 63.0911 -179.9963 -3.7752 0.0095 176.2306 -30.0005 150.0095 149.9939 -29.9961 0.0005 176.1625 -179.9937 -3.8317 0.0092 -179.9681 179.9921 0.0147 -0.0142 -176.2178 -179.9966 3.7998 0.0134 -179.9833 179.9956 -0.0011 179.9932 0.0003 -0.0301 179.977 -0.0356 179.9867 179.9876 0.01 -179.9923 -3.2407 -0.0025 176.7491 179.9989 -3.2949 0.0091 176.7153 -179.9986 -0.0054 3.9154 -176.0913 -0.021 179.9896 179.9758 -0.0136 0.0284 -179.9831 -179.9928 -0.0044 0.001 179.3328 -176.9511 2.3806 -0.0142 179.3118 -176.9291 2.397 0.0002 -179.9883 179.9895 0.001 179.9925 -0.0062 0.714 -179.2846 -179.9858 0.0128 0.692 -179.3093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 176 192 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 32 32 32 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= 9870 NPrTT= 51159 LenC2= 8511 LenP2D= 28055. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 4.68D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00431 0.01337 0.02011 0.02012 0.02019 0.02052 0.02061 0.02093 0.02096 0.02102 0.02156 0.02157 0.02158 0.02159 0.02160 0.02164 0.02167 0.02174 0.02187 0.02208 0.02223 0.02232 0.02243 0.02285 0.02339 0.02467 0.03473 0.10132 0.10730 0.13234 0.15861 0.15977 0.15993 0.15997 0.15999 0.16000 0.16000 0.16000 0.16007 0.16018 0.16175 0.16455 0.21923 0.22003 0.22573 0.22744 0.23029 0.23352 0.23819 0.24431 0.24712 0.24996 0.25003 0.25037 0.25202 0.30867 0.34212 0.34250 0.34355 0.35029 0.35086 0.35211 0.35250 0.35288 0.35294 0.35385 0.35420 0.35448 0.35632 0.36961 0.39350 0.41511 0.42197 0.42537 0.43092 0.43668 0.44215 0.44983 0.45784 0.46015 0.46390 0.46645 0.46802 0.47369 0.48165 0.50809 0.54898 0.56428 0.59840 0.74121 RFO step: Lambda=-1.71321275D-06. 1 2 3 0.00233193 0.00000281 0.00000000 0.00000217 0.00000164 0.00000164 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 D73 D74 D75 D76 D77 2.43500 2.64064 2.77422 2.59627 2.76220 2.61028 2.72387 2.69372 2.71254 2.81253 2.68348 2.05935 2.66356 2.67571 2.73426 2.06098 2.64300 2.07252 2.65118 2.06972 2.66763 2.06907 2.65243 2.06834 2.69936 2.07064 2.07003 2.67990 2.06590 2.68321 2.06647 2.07727 2.09147 2.09156 2.05669 2.06869 2.14736 2.06713 2.09009 2.07738 2.11566 2.10399 2.08719 2.09200 2.08509 2.04394 2.15261 2.09227 2.08949 2.10139 2.13564 2.04577 2.10054 2.14926 2.12982 2.00401 2.09992 2.08169 2.10157 2.10490 2.04641 2.13187 2.09701 2.09091 2.09493 2.08996 2.09190 2.10120 2.10160 2.09313 2.08845 2.09534 2.09973 2.08811 2.08572 2.08063 2.11670 2.09598 2.11668 2.07049 2.17671 2.01019 2.09629 1.83258 1.93987 1.94127 1.91521 1.91501 1.91818 -0.00682 3.13267 3.13798 -1.07555 1.06784 3.13411 -0.06508 -0.00899 3.07500 -0.90451 2.24561 2.23852 -0.89454 -0.00747 3.08084 3.13262 -0.06227 -0.00084 3.13943 -3.13133 0.00894 0.01275 -3.06746 -3.14019 0.06278 -0.00674 3.13619 -3.13707 0.00587 -3.14118 -0.01400 0.00173 3.12891 -0.00523 3.13933 3.13505 -0.00356 -3.13884 -0.02476 -0.00583 3.10825 3.13569 -0.02272 0.00266 3.12744 -3.13747 0.01836 0.05905 -3.06831 0.00076 -3.14061 3.14100 -0.00037 -0.00081 -3.13971 3.13766 -0.00124 0.00569 3.13017 -3.10832 0.01615 0.00058 3.13391 -3.12411 0.00922 0.00310 -3.14117 -3.13871 0.00020 3.13694 -0.00246 0.01282 -3.12658 -3.14027 -0.00067 0.00937 -3.13422 0.00047 -0.00015 -0.00033 0.00008 0.00037 0.00025 0.00034 0.00023 -0.00002 -0.00003 -0.00002 0.00000 0.00015 0.00006 0.00019 -0.00002 0.00012 0.00003 0.00013 0.00002 0.00008 0.00003 0.00012 0.00002 0.00004 0.00003 0.00004 0.00012 0.00007 0.00004 0.00002 0.00002 0.00009 0.00010 -0.00006 0.00005 -0.00009 0.00004 0.00001 0.00002 -0.00003 -0.00004 -0.00007 0.00012 0.00003 0.00003 -0.00006 0.00006 0.00002 -0.00009 0.00006 0.00004 -0.00010 0.00001 -0.00004 0.00003 0.00001 0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00003 0.00003 -0.00007 0.00006 0.00004 -0.00009 -0.00002 -0.00002 0.00004 0.00003 -0.00006 0.00003 0.00002 0.00003 -0.00005 0.00002 -0.00005 0.00003 0.00003 0.00002 -0.00004 -0.00003 0.00006 0.00004 0.00000 0.00001 -0.00009 0.00000 -0.00001 0.00001 0.00003 -0.00001 0.00002 0.00003 0.00002 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00004 0.00002 0.00004 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00004 -0.00003 -0.00004 0.00000 -0.00001 0.00001 0.00000 -0.00004 0.00005 -0.00004 0.00005 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00003 -0.00005 0.00001 -0.00007 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00065 -0.00022 -0.00056 -0.00025 0.00046 -0.00007 0.00037 0.00024 -0.00026 -0.00076 -0.00009 0.00004 -0.00002 -0.00017 -0.00026 -0.00003 0.00022 0.00003 0.00026 -0.00009 0.00014 0.00001 0.00021 0.00002 -0.00010 0.00003 0.00005 0.00013 0.00004 -0.00012 0.00003 0.00022 0.00002 0.00002 0.00071 -0.00006 0.00002 0.00005 -0.00024 0.00026 -0.00002 -0.00005 -0.00024 0.00030 0.00007 0.00047 -0.00048 0.00010 -0.00006 -0.00004 -0.00013 0.00031 -0.00012 0.00006 -0.00039 0.00035 -0.00007 0.00027 -0.00020 0.00001 0.00065 -0.00066 -0.00005 0.00050 -0.00045 0.00008 0.00054 -0.00063 -0.00009 -0.00011 0.00020 0.00013 -0.00026 0.00012 0.00014 -0.00048 0.00035 0.00006 -0.00033 0.00027 -0.00007 0.00026 -0.00019 0.00059 0.00018 0.00016 -0.00045 -0.00049 0.00001 -0.00010 0.00014 0.00032 0.00022 0.00047 0.00029 0.00139 0.00032 0.00142 0.00055 0.00059 0.00052 0.00056 0.00014 0.00145 0.00017 0.00148 -0.00015 -0.00013 -0.00014 -0.00011 -0.00030 -0.00152 -0.00032 -0.00154 0.00001 -0.00011 0.00003 -0.00010 -0.00077 0.00055 -0.00079 0.00053 0.00015 0.00001 0.00018 0.00004 -0.00010 0.00015 -0.00014 0.00011 -0.00002 -0.00003 0.00001 0.00000 0.00075 -0.00056 -0.00063 -0.00193 0.00005 0.00001 0.00018 0.00014 -0.00009 -0.00008 0.00006 0.00006 0.00018 0.00029 -0.00010 0.00001 0.00008 -0.00001 0.00007 -0.00002 -0.00001 -0.00002 0.00002 0.00002 0.00017 -0.00009 0.00006 -0.00019 -0.00027 -0.00004 -0.00018 0.00005 0.00021 -0.00024 -0.00062 0.00010 0.00059 0.00029 0.00043 0.00029 -0.00002 0.00011 -0.00004 -0.00006 0.00017 0.00007 0.00036 -0.00006 0.00012 0.00003 0.00006 0.00008 0.00006 0.00002 0.00012 0.00001 -0.00001 0.00003 0.00002 0.00009 0.00013 0.00007 0.00002 -0.00013 0.00020 0.00024 -0.00087 0.00016 -0.00019 0.00003 0.00006 -0.00002 -0.00004 -0.00013 -0.00017 0.00030 0.00011 -0.00007 0.00000 0.00008 0.00004 -0.00012 0.00015 0.00009 -0.00022 -0.00002 0.00001 0.00003 0.00010 -0.00010 0.00000 0.00015 -0.00034 0.00018 0.00007 -0.00003 -0.00005 0.00009 0.00000 -0.00009 -0.00007 -0.00004 0.00011 0.00001 -0.00019 0.00018 -0.00001 0.00047 -0.00045 -0.00004 -0.00007 0.00011 -0.00005 0.00004 0.00001 -0.00058 0.00029 0.00018 0.00028 0.00034 -0.00050 -0.00021 -0.00064 0.00067 0.00082 0.00051 0.00047 0.00120 0.00046 0.00119 -0.00331 -0.00329 -0.00330 -0.00328 0.00056 0.00109 0.00054 0.00108 -0.00023 -0.00029 0.00003 -0.00003 -0.00060 -0.00137 -0.00087 -0.00164 0.00000 -0.00016 0.00027 0.00010 -0.00022 0.00113 -0.00016 0.00120 0.00007 -0.00006 0.00000 -0.00013 0.00030 -0.00025 0.00028 -0.00028 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-0.00018 0.00001 0.00047 0.00033 -0.00016 -0.00014 -0.00049 -0.00031 -0.00050 0.00099 0.00104 0.00098 0.00076 0.00260 0.00078 0.00262 -0.00276 -0.00270 -0.00278 -0.00272 0.00069 0.00255 0.00071 0.00257 -0.00038 -0.00042 -0.00010 -0.00014 -0.00090 -0.00289 -0.00118 -0.00317 0.00001 -0.00028 0.00030 0.00000 -0.00098 0.00169 -0.00094 0.00173 0.00021 -0.00005 0.00018 -0.00009 0.00020 -0.00010 0.00014 -0.00016 -0.00008 -0.00032 -0.00003 -0.00026 0.00077 -0.00187 -0.00116 -0.00380 0.00004 -0.00008 0.00034 0.00021 -0.00016 -0.00019 0.00012 0.00009 -0.00013 -0.00005 0.00015 0.00023 -0.00009 0.00011 0.00014 0.00033 0.00003 0.00006 0.00016 0.00018 -0.00018 0.00001 -0.00026 -0.00007 0.00027 0.00009 0.00009 -0.00009 2.43586 2.64018 2.77304 2.59612 2.76325 2.61050 2.72467 2.69425 2.71226 2.81188 2.68335 2.05933 2.66371 2.67560 2.73436 2.06090 2.64333 2.07257 2.65151 2.06971 2.66784 2.06910 2.65277 2.06837 2.69925 2.07070 2.07010 2.68011 2.06607 2.68316 2.06652 2.07737 2.09170 2.09181 2.05653 2.06879 2.14719 2.06721 2.08991 2.07761 2.11561 2.10381 2.08678 2.09260 2.08527 2.04434 2.15213 2.09245 2.08947 2.10123 2.13566 2.04617 2.10020 2.14929 2.12944 2.00439 2.09996 2.08185 2.10137 2.10507 2.04672 2.13140 2.09703 2.09139 2.09444 2.09014 2.09244 2.10048 2.10144 2.09298 2.08877 2.09549 2.09929 2.08841 2.08584 2.08062 2.11660 2.09601 2.11628 2.07087 2.17659 2.01048 2.09611 1.83259 1.94033 1.94161 1.91505 1.91486 1.91769 -0.00713 3.13217 3.13897 -1.07451 1.06883 3.13488 -0.06248 -0.00821 3.07762 -0.90727 2.24291 2.23575 -0.89726 -0.00677 3.08339 3.13333 -0.05970 -0.00122 3.13902 -3.13144 0.00881 0.01185 -3.07035 -3.14138 0.05960 -0.00673 3.13591 -3.13677 0.00587 3.14102 -0.01231 0.00079 3.13064 -0.00502 3.13928 3.13523 -0.00365 -3.13864 -0.02486 -0.00569 3.10809 3.13560 -0.02304 0.00264 3.12718 -3.13669 0.01649 0.05789 -3.07211 0.00080 -3.14069 3.14133 -0.00016 -0.00097 -3.13989 3.13778 -0.00115 0.00556 3.13012 -3.10817 0.01639 0.00049 3.13402 -3.12397 0.00956 0.00314 -3.14111 -3.13856 0.00038 3.13675 -0.00245 0.01256 -3.12664 -3.13999 -0.00057 0.00946 -3.13431 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000470 0.000079 0.008568 0.002333 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.935644e-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 2 3 3 3 4 4 4 5 5 6 7 7 8 8 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 19 19 19 9 18 19 6 7 8 5 6 10 9 11 20 12 13 9 21 14 22 15 23 16 24 17 25 15 26 27 18 28 18 29 30 31 32 1.2885 1.3974 1.4681 1.3739 1.4617 1.3813 1.4414 1.4255 1.4354 1.4883 1.42 1.0898 1.4095 1.4159 1.4469 1.0906 1.3986 1.0967 1.4029 1.0952 1.4116 1.0949 1.4036 1.0945 1.4284 1.0957 1.0954 1.4181 1.0932 1.4199 1.0935 1.0992 1.1068 1.1068 -DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0002|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0001 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 18 6 6 7 5 5 6 4 4 9 3 3 4 3 3 12 3 3 9 1 1 5 4 4 14 5 5 15 7 7 16 7 7 17 10 10 15 11 11 14 12 12 18 13 13 18 2 2 16 2 2 2 30 30 31 2 3 3 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 7 8 8 6 10 10 9 11 11 4 20 20 12 13 13 9 21 21 5 8 8 14 22 22 15 23 23 16 24 24 17 25 25 15 26 26 14 27 27 18 28 28 18 29 29 16 17 17 30 31 32 31 32 32 117.8399 118.5272 123.0347 118.4381 119.7532 119.025 121.2187 120.5498 119.5873 119.8629 119.467 117.1092 123.3357 119.8783 119.7189 120.4009 122.3633 117.2138 120.3521 123.1435 122.0296 114.8216 120.3168 119.2719 120.4113 120.6021 117.2505 122.1472 120.1499 119.8005 120.0308 119.746 119.8571 120.3897 120.4128 119.9277 119.6596 120.0542 120.3059 119.6396 119.5028 119.2115 121.2782 120.091 121.277 118.6304 124.7161 115.1753 120.1085 104.9989 111.1462 111.2267 109.7334 109.7218 109.9034 -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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 19 19 18 18 18 7 7 8 8 6 6 8 8 6 6 7 7 6 6 10 10 5 5 10 10 5 5 6 6 4 4 11 11 4 4 9 9 3 3 13 13 3 3 12 12 3 3 21 21 4 4 22 22 5 5 23 23 7 7 24 24 7 7 25 25 10 10 26 26 12 12 28 28 13 13 29 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 18 18 19 19 19 6 6 6 6 7 7 7 7 8 8 8 8 5 5 5 5 6 6 6 6 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 18 18 18 16 17 30 31 32 4 20 4 20 12 13 12 13 9 21 9 21 9 11 9 11 3 20 3 20 14 22 14 22 1 8 1 8 15 23 15 23 16 24 16 24 17 25 17 25 1 5 1 5 15 26 15 26 14 27 14 27 18 28 18 28 18 29 18 29 11 27 11 27 2 17 2 17 2 16 2 -0.3909 179.489 179.793 -61.6245 61.1828 179.5714 -3.7289 -0.5151 176.1845 -51.8247 128.6638 128.2579 -51.2536 -0.4278 176.5189 179.4856 -3.5676 -0.0483 179.8763 -179.4122 0.5124 0.7307 -175.7527 -179.9197 3.5968 -0.3864 179.6903 -179.7406 0.3361 180.0236 -0.8021 0.0992 179.2735 -0.2999 179.8706 179.6253 -0.2042 -179.8423 -1.4187 -0.3342 178.0895 179.6616 -1.3018 0.1527 179.1893 -179.7636 1.0519 3.3831 -175.8014 0.0435 -179.9436 179.9659 -0.0211 -0.0466 -179.892 179.7744 -0.071 0.3262 179.3455 -178.0938 0.9255 0.0332 179.5599 -178.9983 0.5285 0.1778 -179.9758 -179.8351 0.0114 179.7332 -0.1411 0.7347 -179.1396 -179.9241 -0.0382 0.5367 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 0 238.17669999999987 AuxInfo=1/0/N:19,14,15,10,11,12,13,16,17,6,8,4,7,18,5,9,3,1,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:32O1ONC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s3s4;s3;s3;s1s5s8;s4;s5;s7;s7;s10;s11s14;s12;s13;s2s16s17;s2;s6;s8;s10;s11;s12;s13;s14;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.486666 0.000000 3.510827 5.552218 0.000000 3.619689 7.687252 2.373610 0.000000 2.359797 8.299569 2.747353 1.411710 0.000000 4.040303 6.305156 1.339297 1.396321 2.412730 0.000000 4.664108 4.128818 1.423400 3.669071 4.170752 2.376653 0.000000 2.287507 6.306402 1.338084 2.766256 2.406078 2.347969 2.377100 0.000000 1.284388 7.678955 2.363098 2.424241 1.400544 2.757997 3.659631 1.387442 0.000000 4.791658 8.644405 3.665093 1.403771 2.434321 2.447396 4.823776 4.170025 3.706995 0.000000 2.840854 9.703777 4.151587 2.428398 1.404401 3.694206 5.574974 3.704772 2.450334 2.790992 0.000000 5.834391 3.658665 2.421634 4.184215 4.995249 2.809884 1.384031 3.579507 4.743557 5.072221 6.362563 0.000000 4.916195 3.658472 2.421655 4.753889 4.993699 3.579613 1.383978 2.811675 4.177196 5.991554 6.369568 2.415995 0.000000 5.036182 9.992197 4.802235 2.428712 2.808898 3.716461 6.071935 5.023386 4.209280 1.394923 2.415762 6.418616 7.169055 0.000000 4.234763 10.466206 4.995765 2.802895 2.432271 4.198959 6.384736 4.837915 3.722405 2.414656 1.395656 6.968444 7.329799 1.392480 0.000000 7.006723 2.386794 3.696657 5.567316 6.357534 4.181979 2.396955 4.734007 5.997403 6.417391 7.737277 1.394939 2.789646 7.781115 8.358598 0.000000 6.262738 2.386792 3.696573 6.007080 6.356177 4.733484 2.396887 4.183632 5.560150 7.166019 7.742889 2.789771 1.394747 8.410682 8.661987 2.415935 0.000000 7.189228 1.361076 4.191142 6.346971 6.938493 4.974386 2.767742 4.975527 6.338445 7.348169 8.342704 2.416107 2.415875 8.678518 9.116024 1.394906 1.394820 0.000000 9.478103 1.426723 6.330229 8.264871 9.038990 6.873726 4.944043 7.241002 8.573513 9.065611 10.428431 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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 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 C 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 1.13248 0.85925 0.96527 0.87068 1.28442 1.06081 1.03509 0.44487 0.27133 0.39006 1.13221 0.85946 0.94030 0.88138 1.04465 1.14715 1.28047 0.21144 0.29181 0.43907 1.15917 0.83090 0.84574 0.65852 1.02309 1.05083 1.05101 0.07982 0.00041 0.38097 1.17425 0.81371 0.75575 0.40895 0.93036 0.94398 0.78647 -0.13232 -0.25896 0.19172 1.17424 0.81367 0.75942 0.38765 0.94185 0.92989 0.79430 -0.03663 -0.13669 0.22082 1.17411 0.81406 0.74166 0.51125 0.92726 0.87021 0.87771 0.07977 0.19421 0.24448 1.17424 0.81402 0.76430 0.26960 0.80633 0.95297 0.87784 -0.11913 -0.17423 0.10720 1.17420 0.81393 0.75503 0.50982 0.95362 0.85129 0.85326 0.11378 0.14603 0.23877 1.17432 0.81370 0.77952 0.25101 0.93357 0.89944 0.77136 0.04822 0.05058 0.18918 1.17432 0.81399 0.75033 0.54531 0.93285 0.92913 0.77449 0.09286 0.14111 0.25051 1.17437 0.81398 0.75605 0.53868 0.92927 0.95643 0.73500 0.10312 0.14576 0.20934 1.17430 0.81396 0.74929 0.55796 0.93948 0.90988 0.80204 0.09698 0.14676 0.20959 1.17430 0.81403 0.75191 0.54040 0.93477 0.91690 0.79993 0.04814 0.15993 0.21274 1.17438 0.81410 0.75662 0.51548 0.93144 0.94072 0.75262 0.02500 0.09666 0.23620 1.17437 0.81410 0.75533 0.51967 0.94987 0.92128 0.75676 0.15842 -0.05610 0.24002 1.17426 0.81403 0.74621 0.53643 0.92871 0.91444 0.82126 0.05552 0.15497 0.25391 1.17430 0.81406 0.74815 0.55187 0.93101 0.90865 0.81007 0.08085 0.14062 0.21804 1.17439 0.81397 0.78057 0.26271 0.78098 0.95087 0.83825 -0.02069 -0.07914 0.13670 1.17427 0.81430 0.74881 0.68256 0.93585 0.78862 0.94540 0.21330 0.09516 0.16684 0.51766 0.21960 0.51175 0.20933 0.52013 0.25089 0.51323 0.20399 0.51788 0.22357 0.51574 0.21013 0.52059 0.24562 0.52019 0.24342 0.51878 0.22130 0.51371 0.22210 0.51539 0.22688 0.51619 0.25663 0.51641 0.25704 5.9241 -6.6455 -0.1005 8.9033 -92.4362 -111.8689 -113.7152 5.6197 5.3509 -4.7890 13.5706 -5.8621 -7.7085 5.6197 5.3509 -4.7890 39.1409 -49.0517 0.2034 50.7533 -101.9408 18.6848 5.6900 6.5870 -10.8787 -10.0136 -6494.7530 -1300.9485 -190.1318 -235.4922 136.9653 198.3051 -18.5508 -11.6741 3.5883 -1421.9004 -1371.7738 -242.4303 -44.6754 14.1325 -4.3212 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 0 238.17669999999987 AuxInfo=1/0/N:19,14,15,10,11,12,13,16,17,6,8,4,7,18,5,9,3,1,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:32O1ONC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s3s4;s3;s3;s1s5s8;s4;s5;s7;s7;s10;s11s14;s12;s13;s2s16s17;s2;s6;s8;s10;s11;s12;s13;s14;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.705264 0.000000 3.652236 5.673195 0.000000 3.733880 7.866036 2.417905 0.000000 2.443873 8.489862 2.817206 1.441408 0.000000 4.193791 6.460847 1.373886 1.425456 2.479697 0.000000 4.836589 4.211976 1.461694 3.750661 4.278894 2.437673 0.000000 2.394059 6.428552 1.381300 2.829350 2.473194 2.421705 2.442848 0.000000 1.288549 7.868500 2.478144 2.544329 1.488326 2.905645 3.797439 1.446909 0.000000 4.921424 8.856717 3.737653 1.435414 2.479074 2.492663 4.930214 4.264760 3.848741 0.000000 2.903907 9.909828 4.236995 2.472936 1.420035 3.772933 5.698676 3.785639 2.517205 2.839093 0.000000 5.913824 3.756893 2.485134 4.376403 5.129622 3.013205 1.409495 3.573365 4.839427 5.341548 6.512956 0.000000 5.239300 3.678805 2.488659 4.791113 5.129524 3.574203 1.415923 3.013008 4.402745 6.009902 6.521198 2.451812 0.000000 5.143632 10.203670 4.876206 2.458317 2.841274 3.766043 6.180859 5.114472 4.329551 1.398614 2.452756 6.662110 7.210196 0.000000 4.306098 10.683492 5.081208 2.846307 2.452171 4.271672 6.508507 4.924972 3.809019 2.453422 1.402946 7.170546 7.434411 1.428441 0.000000 7.123565 2.494174 3.780755 5.757043 6.510368 4.364224 2.445026 4.769477 6.121665 6.675503 7.905607 1.411650 2.835049 8.022624 8.569892 0.000000 6.562680 2.378395 3.773446 6.071063 6.501209 4.762024 2.438663 4.353798 5.771696 7.215856 7.903512 2.825606 1.403608 8.477188 8.784281 2.459152 0.000000 7.401119 1.397366 4.279708 6.481279 7.096877 5.084165 2.818026 5.081811 6.512372 7.507025 8.516685 2.444510 2.446358 8.839340 9.292035 1.418140 1.419893 0.000000 9.731390 1.468052 6.561584 8.612345 9.350596 7.199201 5.127038 7.421739 8.839417 9.487380 10.759319 4.304295 4.898861 10.858103 11.442583 2.893639 3.727234 2.454349 0.000000 5.278556 6.123405 2.107052 2.219649 3.488983 1.089763 2.588711 3.377318 3.991439 2.787203 4.685310 2.782264 3.732642 4.177624 4.961632 3.996844 4.703644 4.813929 6.735776 0.000000 2.686337 6.064040 2.115493 3.916643 3.482158 3.377749 2.596294 1.090624 2.208576 5.351776 4.704360 3.731755 2.778673 6.191046 5.924475 4.708946 3.982996 4.807982 7.127335 4.221646 0.000000 5.883842 8.664275 4.089673 2.191509 3.471269 2.723161 5.043566 4.896071 4.731597 1.096729 3.935818 5.239653 6.158062 2.170684 3.450834 6.473961 7.233434 7.374030 9.182854 2.567063 5.953469 0.000000 2.542401 10.464067 4.850197 3.448771 2.154146 4.631565 6.290314 4.108239 2.681413 3.933891 1.095248 7.190591 6.990165 3.460878 2.191583 8.558991 8.381568 9.084925 11.373057 5.615901 4.856166 5.030556 0.000000 5.991544 4.661486 2.700641 4.069965 4.931914 2.847199 2.172425 3.812638 4.870437 4.872252 6.230524 1.094903 3.441406 6.167518 6.757438 2.176838 3.920171 3.438826 4.968632 2.554402 4.159277 4.712271 6.973212 0.000000 4.768177 4.550763 2.704582 4.815927 4.930039 3.814691 2.178500 2.841962 4.080817 6.080981 6.243993 3.440563 1.094518 7.162623 7.237075 3.929444 2.173114 3.441624 5.863913 4.162185 2.541205 6.362379 6.605946 4.340690 0.000000 6.216215 10.998824 5.853520 3.452350 3.936953 4.653968 7.091233 6.183330 5.425187 2.164699 3.440952 7.469478 8.142510 1.095737 2.188640 8.792644 9.365924 9.660064 11.583758 4.887909 7.265259 2.500456 4.366338 6.911292 8.130410 0.000000 4.971817 11.772768 6.152368 3.941670 3.446020 5.367063 7.589176 5.906358 4.688223 3.439577 2.172366 8.255907 8.489596 2.188154 1.095410 9.658081 9.850950 10.380282 12.534149 6.040862 6.863017 4.348317 2.538553 7.821341 8.245428 2.512389 0.000000 7.988998 2.789824 4.650078 6.420782 7.259544 5.065852 3.429410 5.673733 6.969761 7.208539 8.618278 2.166616 3.928111 8.557813 9.193289 1.093227 3.457754 2.194568 2.594757 4.581565 5.650412 6.900943 9.311877 2.493200 5.022489 9.254780 10.270722 0.000000 7.128970 2.556547 4.667174 6.942659 7.280064 5.688737 3.439793 5.083061 6.457657 8.103695 8.651678 3.918865 2.181669 9.330458 9.578940 3.439719 1.093530 2.167920 4.022105 5.662187 4.592996 8.147828 9.061291 5.013471 2.525070 10.229258 10.625409 4.350718 0.000000 10.645733 2.049097 7.553417 9.646266 10.359955 8.228493 6.101330 8.363530 9.796744 10.532068 11.774769 5.368168 5.713447 11.905577 12.481048 3.963923 4.426973 3.326063 1.099246 7.765962 8.002137 10.221147 12.365751 6.063704 6.599729 12.632128 13.573871 3.688780 4.479713 0.000000 9.589179 2.133628 6.561102 8.610937 9.288372 7.237754 5.183889 7.347026 8.740805 9.515237 10.678615 4.234690 5.130758 10.856051 11.390670 2.887366 4.095696 2.780251 1.106761 6.850050 7.014596 9.258989 11.258342 4.763755 6.135372 11.600205 12.469138 2.396732 4.517604 1.804112 0.000000 9.948240 2.134659 6.561662 8.407750 9.292848 6.996488 5.182371 7.580642 8.953788 9.140723 10.680575 4.229042 5.133904 10.530648 11.239344 2.877301 4.100119 2.778393 1.106805 6.385067 7.442205 8.719474 11.381974 4.766898 6.136044 11.175996 12.330255 2.387645 4.522785 1.804018 1.812176 0.000000 1.0903029 0.1608271 0.1448183 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= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 9870 NPrTT= 51159 LenC2= 8444 LenP2D= 27630. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 5.79D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 206 206 206 207 207 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -821.242252244645 -821.243482698613 -0.001230453969 -821.195605146576 0.047877552037 -819.848522422926 1.347082723651 -819.848517476792 0.000004946133 -820.154160130127 -0.305642653335 -820.507437196372 -0.353277066245 -818.420675352111 2.086761844261 -821.381166973206 -2.960491621095 -821.495133235972 -0.113966262766 -821.552003308056 -0.056870072084 -821.574511999188 -0.022508691132 -821.579367434503 -0.004855435315 -821.579746335628 -0.000378901124 -821.579808537187 -0.000062201560 -821.579815406884 -0.000006869696 -821.579817695446 -0.000002288562 -821.579818126159 -0.000000430713 -821.579818183912 -0.000000057753 -821.579818190269 -0.000000006356 -821.579818191711 -0.000000001442 -821.579818191885 -0.000000000174 -821.579818191872 0.000000000014 -821.579818192 23 8.191581277410e+02 -4.496493708980e+03 1.564458600041e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 939524096 MDV= 664728157 LenX= 664728157 LenY= 664681060 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.33072522e+00 -2.61455050e+00 -3.95265783e-02 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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.015310329 0.021587328 0.003383331 0.020716312 0.023352734 -0.010822159 0.016247579 -0.007047702 -0.001100151 -0.000796296 -0.002248484 0.001262688 -0.031084021 -0.027097207 -0.002703426 0.000443942 -0.033425558 -0.005452237 -0.011934759 -0.003220615 0.000874372 0.021719756 0.014262023 0.002755612 -0.007595170 0.058083349 0.005580253 -0.011129726 -0.017872873 -0.002458721 -0.015385310 0.002430455 0.000703045 0.013067421 -0.010518070 0.006635905 0.018935680 0.012926655 -0.009100303 0.009432258 -0.019207561 -0.002554432 -0.009951790 0.013984809 0.001961450 -0.015031827 -0.014350343 0.006195256 0.002793606 0.013848725 -0.005646614 -0.001373582 -0.011148816 0.004938511 0.020044578 -0.007951268 0.002441591 0.003632665 0.000184124 -0.001346782 -0.002270290 0.001254895 0.001252641 0.004694294 -0.004646936 -0.000691849 0.006179890 0.008249056 0.000885947 -0.006312885 -0.001431287 0.001472504 -0.005889620 0.002376965 -0.000827637 -0.002921565 -0.005896655 -0.000651858 -0.006195673 0.000754284 0.000144239 0.005861611 -0.001915113 0.000796362 0.004604068 0.002370060 -0.001391774 0.003974801 0.004316286 -0.002041691 -0.004341518 -0.004434705 0.006390080 -0.004824098 -0.007568554 -0.000884154 0.058083349 0.011902795 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -821.609033751526 -821.609379137788 -0.000345386262 -821.609359151690 0.000019986098 -821.609382234027 -0.000023082337 -821.609382366978 -0.000000132950 -821.609493116943 -0.000110749966 -821.609492022710 0.000001094233 -821.609493384859 -0.000001362148 -821.609493364329 0.000000020529 -821.609493451723 -0.000000087394 -821.609493460031 -0.000000008308 -821.609493460206 -0.000000000174 -821.609493460193 0.000000000012 -821.609493460214 -0.000000000020 -821.609493460 14 8.175733695182e+02 -4.436204791936e+03 1.535370958563e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 939524096 MDV= 664728157 LenX= 664728157 LenY= 664681060 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 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 -18.815489 -18.696726 -14.103430 -9.992023 -9.972301 -9.969495 -9.952210 -9.946701 -9.940864 -9.937851 -9.935648 -9.931804 -9.930529 -9.928991 -9.913638 -9.912017 -9.911268 -9.907890 -9.900856 -0.991884 -0.935928 -0.888252 -0.806366 -0.782769 -0.725391 -0.714938 -0.701940 -0.691699 -0.673366 -0.654989 -0.605383 -0.586337 -0.571640 -0.554013 -0.534210 -0.515141 -0.491865 -0.482942 -0.473595 -0.459868 -0.433043 -0.431192 -0.426482 -0.408238 -0.405914 -0.403980 -0.390215 -0.386998 -0.380176 -0.371185 -0.368882 -0.361877 -0.345405 -0.329573 -0.324841 -0.311465 -0.304608 -0.302667 -0.297630 -0.294660 -0.257393 -0.247934 -0.222814 -0.217827 -0.165542 -0.164386 -0.091632 -0.067707 -0.053806 -0.048473 -0.010776 0.023571 0.039987 0.062736 0.072604 0.073190 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1.242535 1.258310 1.303930 1.308313 1.389664 1.440920 1.465237 1.502046 1.732351 1.771395 22.249331 22.341740 22.489273 22.493703 22.502157 22.548598 22.566817 22.578411 22.596564 22.631439 22.666892 22.680817 22.709326 22.710444 22.750250 22.779049 31.474669 41.537474 41.609294 29.116354 29.118219 22.045186 15.957070 15.955491 15.958254 15.955347 15.953811 15.954431 15.954554 15.954546 15.953950 15.954402 15.953216 15.954565 15.955944 15.952723 15.955862 15.954249 2.541282 1.928973 2.552258 1.565244 1.545096 1.656711 1.607478 1.707879 1.713636 1.635228 1.702913 1.656687 1.530121 1.590553 1.620212 1.528464 1.268365 1.698908 1.360345 1.361556 1.377747 1.173577 1.323756 1.254551 1.235733 1.345306 1.354933 1.417917 1.335793 1.495361 1.403809 1.316178 1.099015 1.374827 1.337186 1.883738 1.537853 1.400871 2.051626 1.517642 1.764605 1.145897 1.241914 1.298689 1.740706 2.353953 1.673418 1.661182 1.392863 1.550450 1.656545 1.577504 1.924226 1.798500 1.494011 1.360003 1.675870 1.376533 1.347788 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2.812113 2.709478 2.850972 3.014145 2.887226 3.922643 5.229274 5.381866 57.409399 57.409383 57.407951 57.392232 57.407975 57.408008 57.405583 57.404027 57.393036 57.405208 57.398917 57.398284 57.398191 57.390758 57.383365 57.380403 80.070831 105.841336 105.842952 8.175733695182D+02 PT1990.800S 2017-07-17T12:03:08.000+02:00 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 O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.314258 -0.227939 -0.080455 0.386076 0.151464 -0.434730 0.526851 -0.409735 0.089106 -0.404909 -0.361990 -0.400243 -0.353054 -0.243211 -0.233725 -0.399734 -0.377622 0.361394 -0.565111 0.262736 0.278912 0.228972 0.282779 0.258545 0.274128 0.233793 0.236384 0.259920 0.264193 0.257733 0.227177 0.226552 0.00000 -9.96949 -9.95221 -9.94670 -9.94086 -9.93785 -9.93565 -9.93180 -9.93053 -9.92899 -9.91364 -9.91202 -9.91127 -9.90789 -9.90086 -0.99188 -0.93593 -0.88825 -0.80637 -0.78277 -0.72539 -0.71494 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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 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 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 C 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 1.13252 0.85921 0.96945 0.87162 1.26670 1.06313 1.03883 0.43335 0.27524 0.38413 1.13233 0.85935 0.94612 0.90180 1.00202 1.18157 1.24521 0.20767 0.35986 0.42265 1.15927 0.83092 0.83920 0.71563 0.99667 1.02693 1.04836 0.09629 0.05483 0.36940 1.17433 0.81381 0.75250 0.46463 0.91070 0.91827 0.78906 -0.13136 -0.24496 0.17259 1.17436 0.81377 0.75279 0.47850 0.92498 0.89470 0.78079 -0.04027 -0.14372 0.20949 1.17423 0.81411 0.74585 0.53304 0.90937 0.85329 0.86114 0.08640 0.19074 0.24602 1.17433 0.81408 0.75854 0.35213 0.78439 0.91919 0.88490 -0.13212 -0.01245 0.03595 1.17433 0.81406 0.75376 0.53413 0.93610 0.82188 0.84153 0.12851 0.13147 0.25298 1.17447 0.81385 0.77485 0.33109 0.90298 0.86831 0.75720 0.05153 0.06714 0.18505 1.17437 0.81403 0.75097 0.55481 0.92540 0.91023 0.77746 0.08505 0.14780 0.24790 1.17439 0.81400 0.75548 0.55341 0.91840 0.94371 0.74695 0.09327 0.14953 0.21307 1.17437 0.81402 0.75107 0.56124 0.92372 0.86869 0.82568 0.06869 0.17749 0.19040 1.17438 0.81405 0.75357 0.54607 0.92547 0.87334 0.81920 0.04942 0.18955 0.18877 1.17442 0.81414 0.75598 0.52960 0.92459 0.91779 0.76019 0.02669 0.09929 0.23206 1.17442 0.81414 0.75493 0.53561 0.94271 0.89911 0.76005 0.15543 -0.02768 0.22667 1.17431 0.81412 0.74569 0.53952 0.91388 0.88101 0.84331 0.04216 0.17551 0.21585 1.17435 0.81410 0.75007 0.55749 0.92184 0.87129 0.83344 0.06673 0.15548 0.19940 1.17448 0.81402 0.77819 0.32054 0.76476 0.90455 0.85624 -0.03468 0.00145 0.09040 1.17435 0.81431 0.74887 0.69065 0.89351 0.83374 0.90785 0.18695 0.12555 0.16144 0.51368 0.21167 0.50963 0.21051 0.51561 0.25825 0.50872 0.20906 0.51235 0.22624 0.51136 0.21676 0.51596 0.25591 0.51563 0.25329 0.51434 0.23598 0.50985 0.22836 0.51224 0.23528 0.51131 0.26248 0.51156 0.26410 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 O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.294176 -0.258577 -0.137511 0.380436 0.154602 -0.414188 0.421065 -0.388762 0.073527 -0.388030 -0.362224 -0.355370 -0.333813 -0.234762 -0.235400 -0.345356 -0.344184 0.330054 -0.537213 0.274656 0.279865 0.226140 0.282222 0.261407 0.271882 0.228133 0.231079 0.249687 0.261791 0.252478 0.226201 0.224340 0.00000 2.38129853e+00 -2.50746560e+00 -2.13700979e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.0527 -6.3733 -0.5432 8.8062 -89.2309 -113.9838 -113.4181 5.7608 9.2696 -6.5503 16.3133 -8.4395 -7.8738 5.7608 9.2696 -6.5503 77.3851 -42.6688 -3.3340 43.8644 -97.8509 24.0469 14.0428 5.3293 -20.5500 -11.3707 -6619.5758 -1253.1497 -296.8579 -188.9609 239.1581 208.0228 -68.0253 8.4175 -50.5558 -1507.5686 -1459.3551 -245.6160 -69.6833 52.7664 19.9096 0 -821.6094935 3.168E-9 1.264E-4 12.1285743,-6.2745853,-5.853989,4.2830045,6.8916958,-4.8699576 C01 [X(C16H13N1O2)] 2.3812985 -2.5074656 -0.213701 @ -0.000167699 0.000440118 0.000059876 0.000058380 -0.000209638 0.000120535 -0.000137510 -0.000121703 -0.000047250 -0.000118549 -0.000319115 -0.000056201 -0.000191709 0.000465377 0.000058182 0.000175274 0.000025809 -0.000109552 0.000180603 0.000036844 -0.000044760 0.000100542 0.000099590 0.000038873 0.000027385 -0.000482797 0.000115268 0.000142726 0.000040190 -0.000004810 0.000081502 0.000019764 -0.000029872 0.000014451 -0.000024850 -0.000012475 -0.000094285 -0.000026053 0.000056526 -0.000129840 0.000000369 0.000008435 -0.000026182 -0.000117661 -0.000026979 -0.000100048 -0.000054914 0.000055213 0.000111847 -0.000001149 -0.000019848 0.000287490 0.000016953 -0.000030934 -0.000177609 0.000372205 -0.000238232 -0.000035587 -0.000046178 0.000071022 -0.000064266 0.000053522 -0.000058281 0.000005511 -0.000029473 -0.000015412 -0.000004151 0.000016524 0.000012336 0.000028936 -0.000029233 0.000041135 0.000042659 0.000027569 -0.000048721 0.000004722 -0.000037568 -0.000013543 -0.000033095 0.000048111 0.000017301 0.000067587 -0.000042243 0.000017530 -0.000020451 0.000037280 -0.000020686 0.000019535 0.000018988 -0.000010441 -0.000019774 -0.000067956 0.000089033 -0.000028395 -0.000108679 0.000026730 238.17669999999987 AuxInfo=1/0/N:19,14,15,10,11,12,13,16,17,6,8,4,7,18,5,9,3,1,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:32O1ONC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s3s4;s3;s3;s1s5s8;s4;s5;s7;s7;s10;s11s14;s12;s13;s2s16s17;s2;s6;s8;s10;s11;s12;s13;s14;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2109 CBGUSER 000143350 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C16H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.17669999999987 0 1 AuxInfo=1/0/N:19,14,15,10,11,12,13,16,17,6,8,4,7,18,5,9,3,1,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:32O1ONC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s3s4;s3;s3;s1s5s8;s4;s5;s7;s7;s10;s11s14;s12;s13;s2s16s17;s2;s6;s8;s10;s11;s12;s13;s14;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3900.inp" -scrdir="/scratch/" chk=000143350-Freq.chk nprocshared=8 mem=21GB #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 000143350 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000475 0.000131 0.016025 0.005770 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.426233e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1261.6509727421 216 508 216 66 66 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 32 32 32 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 0 238.17669999999987 AuxInfo=1/0/N:19,14,15,10,11,12,13,16,17,6,8,4,7,18,5,9,3,1,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:32O1ONC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s3s4;s3;s3;s1s5s8;s4;s5;s7;s7;s10;s11s14;s12;s13;s2s16s17;s2;s6;s8;s10;s11;s12;s13;s14;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.705264 0.000000 3.652236 5.673196 0.000000 3.733880 7.866036 2.417905 0.000000 2.443873 8.489863 2.817205 1.441408 0.000000 4.193790 6.460847 1.373886 1.425456 2.479696 0.000000 4.836589 4.211976 1.461695 3.750662 4.278895 2.437674 0.000000 2.394059 6.428551 1.381299 2.829350 2.473195 2.421705 2.442848 0.000000 1.288549 7.868500 2.478144 2.544329 1.488326 2.905645 3.797439 1.446910 0.000000 4.921423 8.856717 3.737653 1.435414 2.479073 2.492663 4.930215 4.264760 3.848741 0.000000 2.903907 9.909828 4.236995 2.472937 1.420035 3.772933 5.698677 3.785639 2.517204 2.839093 0.000000 5.913824 3.756893 2.485135 4.376403 5.129623 3.013206 1.409494 3.573364 4.839427 5.341548 6.512956 0.000000 5.239300 3.678805 2.488659 4.791113 5.129524 3.574203 1.415923 3.013008 4.402746 6.009902 6.521198 2.451813 0.000000 5.143632 10.203671 4.876205 2.458317 2.841273 3.766043 6.180860 5.114472 4.329550 1.398615 2.452756 6.662110 7.210196 0.000000 4.306098 10.683492 5.081208 2.846308 2.452171 4.271672 6.508508 4.924972 3.809020 2.453422 1.402947 7.170546 7.434411 1.428440 0.000000 7.123565 2.494174 3.780756 5.757044 6.510369 4.364225 2.445026 4.769477 6.121666 6.675503 7.905607 1.411650 2.835049 8.022624 8.569893 0.000000 6.562681 2.378395 3.773447 6.071063 6.501209 4.762025 2.438663 4.353798 5.771697 7.215857 7.903513 2.825606 1.403608 8.477189 8.784282 2.459152 0.000000 7.401118 1.397366 4.279708 6.481279 7.096877 5.084165 2.818025 5.081811 6.512371 7.507024 8.516685 2.444510 2.446357 8.839340 9.292036 1.418140 1.419892 0.000000 9.731390 1.468052 6.561585 8.612345 9.350596 7.199201 5.127037 7.421738 8.839416 9.487380 10.759319 4.304295 4.898860 10.858103 11.442583 2.893639 3.727233 2.454349 0.000000 5.278556 6.123405 2.107052 2.219649 3.488983 1.089764 2.588711 3.377317 3.991439 2.787203 4.685311 2.782264 3.732643 4.177625 4.961632 3.996844 4.703644 4.813929 6.735776 0.000000 2.686337 6.064040 2.115493 3.916642 3.482158 3.377749 2.596295 1.090624 2.208576 5.351776 4.704359 3.731756 2.778674 6.191046 5.924475 4.708946 3.982997 4.807982 7.127335 4.221646 0.000000 5.883841 8.664275 4.089673 2.191508 3.471268 2.723160 5.043566 4.896070 4.731596 1.096729 3.935818 5.239653 6.158061 2.170684 3.450833 6.473961 7.233434 7.374029 9.182854 2.567063 5.953468 0.000000 2.542401 10.464067 4.850197 3.448772 2.154146 4.631565 6.290315 4.108239 2.681413 3.933891 1.095248 7.190591 6.990166 3.460878 2.191584 8.558991 8.381568 9.084925 11.373057 5.615901 4.856165 5.030555 0.000000 5.991544 4.661486 2.700641 4.069965 4.931914 2.847200 2.172424 3.812638 4.870437 4.872252 6.230525 1.094902 3.441405 6.167518 6.757438 2.176838 3.920170 3.438825 4.968631 2.554401 4.159277 4.712270 6.973212 0.000000 4.768177 4.550763 2.704582 4.815927 4.930040 3.814691 2.178501 2.841963 4.080817 6.080980 6.243993 3.440564 1.094519 7.162623 7.237075 3.929444 2.173115 3.441624 5.863913 4.162185 2.541206 6.362379 6.605946 4.340690 0.000000 6.216215 10.998824 5.853520 3.452350 3.936953 4.653968 7.091234 6.183330 5.425187 2.164700 3.440952 7.469478 8.142511 1.095737 2.188639 8.792645 9.365924 9.660064 11.583758 4.887909 7.265259 2.500456 4.366338 6.911292 8.130410 0.000000 4.971816 11.772768 6.152368 3.941670 3.446019 5.367063 7.589177 5.906358 4.688223 3.439577 2.172366 8.255907 8.489596 2.188154 1.095410 9.658081 9.850951 10.380281 12.534149 6.040862 6.863017 4.348317 2.538553 7.821341 8.245427 2.512389 0.000000 7.988998 2.789824 4.650078 6.420782 7.259544 5.065853 3.429410 5.673733 6.969761 7.208539 8.618279 2.166616 3.928111 8.557814 9.193289 1.093227 3.457753 2.194568 2.594757 4.581565 5.650412 6.900943 9.311877 2.493199 5.022489 9.254780 10.270722 0.000000 7.128969 2.556546 4.667175 6.942660 7.280065 5.688737 3.439793 5.083061 6.457657 8.103695 8.651678 3.918865 2.181669 9.330459 9.578941 3.439720 1.093530 2.167920 4.022104 5.662187 4.592997 8.147828 9.061292 5.013471 2.525070 10.229259 10.625409 4.350718 0.000000 10.645733 2.049096 7.553417 9.646266 10.359955 8.228493 6.101329 8.363529 9.796744 10.532068 11.774768 5.368168 5.713446 11.905577 12.481048 3.963923 4.426972 3.326064 1.099246 7.765961 8.002137 10.221147 12.365751 6.063703 6.599729 12.632128 13.573871 3.688780 4.479713 0.000000 9.589179 2.133629 6.561103 8.610937 9.288372 7.237754 5.183888 7.347026 8.740805 9.515237 10.678615 4.234690 5.130757 10.856051 11.390670 2.887366 4.095696 2.780252 1.106761 6.850050 7.014596 9.258989 11.258343 4.763755 6.135372 11.600206 12.469138 2.396732 4.517604 1.804111 0.000000 9.948240 2.134660 6.561662 8.407750 9.292848 6.996488 5.182371 7.580641 8.953788 9.140723 10.680574 4.229042 5.133903 10.530648 11.239344 2.877300 4.100119 2.778393 1.106805 6.385066 7.442205 8.719473 11.381974 4.766897 6.136044 11.175996 12.330254 2.387645 4.522785 1.804019 1.812176 0.000000 C16H13NO2 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 0 238.17669999999987 AuxInfo=1/0/N:19,14,15,10,11,12,13,16,17,6,8,4,7,18,5,9,3,1,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:32O1ONC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s3s4;s3;s3;s1s5s8;s4;s5;s7;s7;s10;s11s14;s12;s13;s2s16s17;s2;s6;s8;s10;s11;s12;s13;s14;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0903031 0.1608271 0.1448183 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= 9870 NPrTT= 51159 LenC2= 8444 LenP2D= 27630. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 5.79D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 32 MxSgA2= 32. 1 Closed 1 0 1 -821.293302492241 -821.286040122642 0.007262369599 -821.245318833050 0.040721289593 -820.451343845018 0.793974988032 -820.451422880117 -0.000079035099 -820.750779373565 -0.299356493447 -820.870639753151 -0.119860379586 -819.070787838652 1.799851914499 -821.439079490330 -2.368291651679 -821.423131883051 0.015947607279 -821.521426768037 -0.098294884986 -821.603941481277 -0.082514713240 -821.608352139366 -0.004410658089 -821.609275325410 -0.000923186043 -821.609448908709 -0.000173583299 -821.609477431369 -0.000028522660 -821.609486645090 -0.000009213721 -821.609487485481 -0.000000840390 -821.609487723179 -0.000000237698 -821.609487740159 -0.000000016980 -821.609487742766 -0.000000002607 -821.609487742986 -0.000000000220 -821.609487743005 -0.000000000019 -821.609487743 23 8.175734150151e+02 -4.436204943677e+03 1.535371068177e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905776. IVT= 161962 IEndB= 161962 NGot= 2818572288 MDV= 2543775561 LenX= 2543775561 LenY= 2543728464 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= 23436 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 2818571748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279753455. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.00D-14 1.01D-09 XBig12= 1.06D+03 2.51D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.00D-14 1.01D-09 XBig12= 4.25D+02 3.26D+00. 96 vectors produced by pass 2 Test12= 1.00D-14 1.01D-09 XBig12= 3.00D+00 1.51D-01. 96 vectors produced by pass 3 Test12= 1.00D-14 1.01D-09 XBig12= 1.48D-03 3.91D-03. 78 vectors produced by pass 4 Test12= 1.00D-14 1.01D-09 XBig12= 3.48D-07 6.41D-05. 15 vectors produced by pass 5 Test12= 1.00D-14 1.01D-09 XBig12= 2.82D-11 4.85D-07. 2 vectors produced by pass 6 Test12= 1.00D-14 1.01D-09 XBig12= 2.77D-15 3.46D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 479 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 331.257 -10.174 193.046 0.260 1.665 97.501 583.276 -32.084 561.549 -7.033 -14.681 175.479 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1701.300S 2017-07-17T12:06:53.000+02:00 -18.81549 -18.69673 -14.10342 -9.99203 -9.97231 -9.96949 -9.95221 -9.94670 -9.94087 -9.93786 -9.93565 -9.93180 -9.93053 -9.92899 -9.91363 -9.91201 -9.91126 -9.90788 -9.90085 -0.99188 -0.93593 -0.88825 -0.80637 -0.78277 -0.72539 -0.71494 -0.70194 -0.69170 -0.67336 -0.65499 -0.60538 -0.58634 -0.57164 -0.55401 -0.53421 -0.51515 -0.49187 -0.48294 -0.47359 -0.45987 -0.43304 -0.43119 -0.42648 -0.40823 -0.40591 -0.40398 -0.39021 -0.38700 -0.38018 -0.37118 -0.36888 -0.36188 -0.34540 -0.32957 -0.32484 -0.31146 -0.30461 -0.30267 -0.29763 -0.29466 -0.25739 -0.24793 -0.22281 -0.21783 -0.16554 -0.16439 -0.09163 -0.06771 -0.05381 -0.04847 -0.01077 0.02357 0.03998 0.06273 0.07260 0.07319 0.09086 0.10186 0.11284 0.11808 0.12428 0.13205 0.13348 0.13524 0.14202 0.14905 0.15125 0.15650 0.16356 0.17370 0.18209 0.18562 0.19418 0.20377 0.21325 0.21975 0.22773 0.23171 0.23363 0.24803 0.26293 0.26922 0.27278 0.27599 0.27865 0.28585 0.29062 0.29593 0.30690 0.31717 0.32357 0.33049 0.33278 0.34080 0.34558 0.34831 0.35510 0.36010 0.36347 0.36597 0.37391 0.37723 0.38472 0.38893 0.39183 0.39640 0.40160 0.40605 0.41366 0.42086 0.42427 0.43921 0.44710 0.45314 0.45608 0.46169 0.47250 0.48174 0.51122 0.51288 0.52435 0.52841 0.55842 0.56816 0.58483 0.58552 0.59648 0.62076 0.62488 0.63253 0.64192 0.66813 0.67132 0.69599 0.70667 0.71662 0.73370 0.76716 0.76939 0.79177 0.82038 0.83245 0.84348 0.86003 0.86263 0.89521 0.90038 0.93561 0.94380 0.95802 0.96996 0.97612 0.98614 0.99566 1.01548 1.02331 1.03045 1.04097 1.04965 1.06141 1.07981 1.12000 1.13632 1.14411 1.17615 1.17956 1.22243 1.24253 1.25831 1.30395 1.30830 1.38968 1.44092 1.46526 1.50206 1.73235 1.77138 22.24933 22.34174 22.48928 22.49370 22.50215 22.54860 22.56682 22.57841 22.59656 22.63144 22.66689 22.68082 22.70933 22.71045 22.75025 22.77905 31.47467 41.53747 41.60930 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 O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.294175 -0.258573 -0.137479 0.380412 0.154641 -0.414155 0.420911 -0.388731 0.073440 -0.388042 -0.362248 -0.355291 -0.333755 -0.234781 -0.235377 -0.345352 -0.344162 0.330016 -0.537207 0.274654 0.279879 0.226138 0.282232 0.261399 0.271891 0.228143 0.231061 0.249694 0.261801 0.252481 0.226195 0.224340 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 C C C C C C C C C C C C C C C C -0.294175 -0.258573 -0.137479 0.380412 0.154641 -0.139501 0.420911 -0.108852 0.073440 -0.161904 -0.080016 -0.093893 -0.061864 -0.006638 -0.004316 -0.095658 -0.082361 0.330016 0.165808 0.00000 -2.43546362e+00 -2.46401987e+00 1.20405568e-02 3.31257142e+02 -1.01736905e+01 1.93045807e+02 2.59811960e-01 1.66520679e+00 9.75010451e+01 -7.9789 -3.7451 -0.0008 -0.0007 -0.0005 1.1975 37.4374 42.3762 59.1437 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.3883 42.3697 59.1388 105.6678 117.0262 166.6883 186.3990 200.0226 225.4987 241.4464 259.9875 278.9691 348.6756 367.6335 417.2269 429.4311 446.7366 475.1674 495.1389 519.2350 528.5819 558.8484 591.1761 610.2155 618.7713 635.4841 657.6132 718.0264 728.3532 729.9624 768.3077 769.7022 791.8447 809.0831 812.7212 837.3443 850.2636 886.1302 924.5520 941.1586 964.9420 975.5405 982.7296 1000.1449 1005.9402 1017.1853 1064.2005 1098.1323 1111.8852 1113.4053 1136.7454 1155.7851 1169.3173 1176.5053 1208.6011 1235.3535 1253.4948 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