Gaussian 09 GINC-KIMIK2065 CBGUSER 000014114 EM64L-G09RevD.01 20-Apr-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 166.11249999999995 0 1 AuxInfo=1/0/N:12,10,11,8,6,7,5,9,4,13,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,12.1/rA:24OO1NC3C3C3C3C3CC3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s1s8;s6;s7;s10s11;s1s2s3;s5;s6;s7;s8;s9;s9;s10;s11;s12;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31886.inp" -scrdir="/scratch/" chk=000014114.chk nprocshared=4 mem=3GB #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 000014114 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 14 12 12 12 12 12 12 12 12 12 12 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 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 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 (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 1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 9 13 13 13 23 24 5 6 7 8 14 10 15 11 16 9 17 18 19 12 20 12 21 22 1.4208 1.3692 1.2265 1.3729 1.0145 1.0144 1.4546 1.3949 1.3949 1.3525 1.0881 1.3949 1.0861 1.395 1.0874 1.4952 1.0862 1.0962 1.0964 1.3947 1.0862 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 13 13 23 5 5 6 4 4 8 4 4 10 4 4 11 5 5 9 1 1 1 8 8 18 6 6 12 7 7 12 10 10 11 1 1 2 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 23 24 24 6 7 7 8 14 14 10 15 15 11 16 16 9 17 17 8 18 19 18 19 19 12 20 20 12 21 21 11 22 22 2 3 3 116.1378 121.3797 121.3992 117.2211 119.9932 120.0041 120.0026 125.8536 115.7928 118.3495 120.0003 122.5913 117.3967 119.9906 121.0629 118.9465 123.9287 121.0692 114.979 108.7294 109.5316 109.5595 108.8961 111.2413 108.8623 119.9996 120.0399 119.9598 120.0028 120.008 119.9892 120.0041 120.0024 119.9935 124.8814 110.8212 124.2974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 9 9 23 23 24 24 6 6 7 7 5 5 7 7 5 5 6 6 4 4 14 14 4 4 15 15 4 4 16 16 5 5 5 17 17 17 6 6 20 20 7 7 21 21 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 13 13 13 13 13 13 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 9 9 9 12 12 12 12 12 12 12 12 8 18 19 2 3 1 2 1 2 8 14 8 14 10 15 10 15 11 16 11 16 9 17 9 17 12 20 12 20 12 21 12 21 1 18 19 1 18 19 11 22 11 22 10 22 10 22 -179.999 61.112 -58.2336 0.0012 -179.9967 0.002 -179.9959 -179.9981 0.004 20.0033 -160.7568 -159.9907 19.2492 -179.9845 1.2905 0.0095 -178.7155 179.9914 0.0733 -0.0026 -179.9207 179.2803 1.1157 0.058 -178.1067 -0.0168 -179.7136 178.7733 -0.9236 0.0029 179.9981 179.9227 -0.082 121.3185 -119.3943 0.5839 -60.4157 58.8714 178.8497 0.0171 -179.922 179.7142 -0.2249 -0.0102 179.9289 179.9946 -0.0663 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 118 144 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 24 24 24 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= 5050 NPrTT= 25957 LenC2= 4462 LenP2D= 15154. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 9.73D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00217 0.00302 0.00377 0.01675 0.01709 0.01913 0.02047 0.02091 0.02147 0.02152 0.02156 0.02157 0.02157 0.02158 0.02159 0.02164 0.02178 0.02781 0.06359 0.06598 0.07359 0.10850 0.14919 0.15775 0.15952 0.16000 0.16000 0.16007 0.16011 0.16044 0.16174 0.16924 0.20930 0.22003 0.22009 0.22507 0.23019 0.23927 0.24671 0.25774 0.26616 0.30254 0.33257 0.34021 0.34772 0.35099 0.35137 0.35252 0.35260 0.35271 0.35312 0.36101 0.38435 0.40978 0.42198 0.42854 0.45241 0.45336 0.46458 0.46820 0.46971 0.49070 0.51132 0.51375 0.55118 0.96452 RFO step: Lambda=-5.87994667D-08. 1 2 3 0.00170722 0.00000129 0.00000000 0.00000078 0.00000016 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.84140 2.66050 2.37676 2.60441 1.92174 1.91953 2.79038 2.69321 2.69050 2.57780 2.08164 2.66207 2.07029 2.66668 2.07391 2.83940 2.07336 2.08910 2.08188 2.67727 2.07098 2.67121 2.07061 2.07038 2.00247 2.10289 2.07096 2.10930 2.14913 2.07288 2.06117 2.22117 2.00843 2.05358 2.10753 2.09335 2.08230 2.11537 2.07831 2.08951 2.14915 2.12168 2.01233 1.94891 1.87406 1.80440 1.94159 1.95844 1.93036 2.10255 2.08942 2.09121 2.09464 2.09261 2.09593 2.08510 2.09813 2.09995 2.17635 1.90778 2.19904 1.42040 -0.71234 -2.75376 0.01250 -3.13436 0.01065 -3.13629 -3.14062 -0.00438 -0.00964 3.12850 3.13085 -0.01420 3.13709 -0.00592 -0.00340 3.13677 -3.13763 0.00262 0.00292 -3.14002 3.12401 -0.01014 -0.01405 3.13498 0.00194 -3.14123 -3.13825 0.00177 -0.00094 3.14111 -3.14118 0.00087 1.93186 -2.25786 -0.08479 -1.21674 0.87672 3.04979 0.00012 3.14018 -3.13989 0.00016 -0.00062 -3.14067 3.14052 0.00047 0.00002 0.00011 -0.00004 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00002 -0.00001 0.00001 -0.00001 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00001 0.00001 0.00001 -0.00002 0.00002 0.00002 0.00001 0.00001 0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 0.00007 0.00001 -0.00006 0.00000 -0.00001 -0.00011 -0.00002 0.00003 0.00002 0.00003 0.00000 0.00002 0.00000 -0.00001 0.00002 0.00006 0.00002 -0.00010 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00009 -0.00011 -0.00002 0.00013 -0.00003 0.00004 -0.00001 0.00003 -0.00003 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00002 0.00002 0.00017 -0.00029 0.00012 -0.00007 -0.00025 0.00010 -0.00021 -0.00020 0.00065 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00006 0.00004 0.00002 0.00074 0.00121 0.00053 0.00096 0.00102 0.00052 0.00059 0.00049 0.00056 -0.00101 -0.00083 -0.00101 -0.00083 0.00000 -0.00007 0.00000 -0.00007 0.00000 -0.00002 0.00000 -0.00002 -0.00011 -0.00001 -0.00029 -0.00019 -0.00001 -0.00006 0.00006 0.00001 0.00000 -0.00004 0.00003 -0.00001 -0.00051 -0.00102 -0.00047 -0.00061 -0.00112 -0.00056 0.00002 -0.00001 0.00007 0.00003 -0.00002 0.00002 0.00002 0.00006 0.00007 0.00013 -0.00004 0.00003 -0.00001 0.00001 0.00003 0.00000 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00004 0.00000 -0.00001 -0.00001 -0.00008 0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00009 -0.00006 0.00010 -0.00003 -0.00002 -0.00001 0.00002 -0.00003 0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00012 -0.00001 0.00014 0.00004 0.00013 -0.00017 0.00009 -0.00002 -0.00008 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00002 0.00001 0.00001 -0.00027 -0.00049 -0.00037 0.00054 0.00045 0.00046 0.00038 0.00088 0.00080 0.00029 -0.00006 0.00034 -0.00001 0.00001 0.00004 -0.00003 0.00000 0.00005 -0.00003 0.00010 0.00001 -0.00004 -0.00009 0.00032 0.00027 0.00001 0.00002 -0.00002 -0.00001 -0.00014 -0.00004 -0.00005 0.00004 -0.00093 -0.00068 -0.00073 -0.00089 -0.00064 -0.00069 -0.00005 -0.00001 -0.00006 -0.00002 0.00011 0.00007 0.00002 -0.00002 0.00019 0.00020 -0.00002 -0.00004 -0.00001 0.00000 -0.00008 -0.00002 0.00001 0.00001 0.00003 -0.00001 0.00001 -0.00004 -0.00001 0.00001 0.00004 -0.00006 -0.00006 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00017 0.00008 0.00010 -0.00005 0.00003 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00002 0.00005 -0.00030 0.00026 -0.00003 -0.00012 -0.00007 -0.00012 -0.00023 0.00058 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00008 0.00005 0.00003 0.00048 0.00073 0.00015 0.00149 0.00148 0.00098 0.00097 0.00137 0.00135 -0.00071 -0.00089 -0.00066 -0.00084 0.00001 -0.00002 -0.00004 -0.00007 0.00006 -0.00006 0.00010 -0.00001 -0.00016 -0.00010 0.00003 0.00008 0.00000 -0.00004 0.00004 0.00000 -0.00013 -0.00008 -0.00002 0.00003 -0.00145 -0.00170 -0.00120 -0.00150 -0.00175 -0.00125 -0.00002 -0.00003 0.00001 0.00001 0.00009 0.00009 0.00004 0.00004 2.84158 2.66070 2.37674 2.60437 1.92173 1.91953 2.79030 2.69319 2.69051 2.57781 2.08167 2.66206 2.07029 2.66664 2.07391 2.83941 2.07340 2.08904 2.08182 2.67726 2.07097 2.67121 2.07061 2.07038 2.00247 2.10272 2.07104 2.10939 2.14909 2.07292 2.06118 2.22116 2.00843 2.05359 2.10753 2.09334 2.08231 2.11536 2.07830 2.08953 2.14919 2.12138 2.01259 1.94888 1.87394 1.80433 1.94146 1.95822 1.93094 2.10253 2.08944 2.09121 2.09465 2.09261 2.09593 2.08512 2.09813 2.09994 2.17626 1.90783 2.19908 1.42088 -0.71161 -2.75360 0.01400 -3.13288 0.01164 -3.13533 -3.13925 -0.00303 -0.01035 3.12761 3.13019 -0.01504 3.13711 -0.00594 -0.00344 3.13670 -3.13757 0.00256 0.00302 -3.14003 3.12385 -0.01025 -0.01402 3.13506 0.00193 -3.14127 -3.13821 0.00177 -0.00107 3.14102 -3.14120 0.00090 1.93042 -2.25956 -0.08599 -1.21824 0.87497 3.04854 0.00010 3.14015 -3.13988 0.00017 -0.00053 -3.14058 3.14056 0.00051 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000106 0.000015 0.006461 0.001707 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.355348e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 9 13 13 13 23 24 5 6 7 8 14 10 15 11 16 9 17 18 19 12 20 12 21 22 1.5036 1.4079 1.2577 1.3782 1.0169 1.0158 1.4766 1.4252 1.4237 1.3641 1.1016 1.4087 1.0955 1.4111 1.0975 1.5025 1.0972 1.1055 1.1017 1.4168 1.0959 1.4135 1.0957 1.0956 -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 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 9 13 13 23 5 5 6 4 4 8 4 4 10 4 4 11 5 5 9 1 1 1 8 8 18 6 6 12 7 7 12 10 10 11 1 1 2 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 23 24 24 6 7 7 8 14 14 10 15 15 11 16 16 9 17 17 8 18 19 18 19 19 12 20 20 12 21 21 11 22 22 2 3 3 114.7329 120.4867 118.6573 120.8537 123.1363 118.7675 118.0961 127.2634 115.0746 117.6617 120.7525 119.9403 119.3072 121.2019 119.0782 119.7198 123.137 121.5635 115.2982 111.6641 107.3757 103.3845 111.2446 112.2106 110.6016 120.4674 119.7148 119.8177 120.0143 119.8978 120.0879 119.4675 120.2141 120.3183 124.6954 109.3078 125.996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 9 9 23 23 24 24 6 6 7 7 5 5 7 7 5 5 6 6 4 4 14 14 4 4 15 15 4 4 16 16 5 5 5 17 17 17 6 6 20 20 7 7 21 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 9 9 9 13 13 13 13 13 13 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 9 9 9 12 12 12 12 12 12 12 8 18 19 2 3 1 2 1 2 8 14 8 14 10 15 10 15 11 16 11 16 9 17 9 17 12 20 12 20 12 21 12 21 1 18 19 1 18 19 11 22 11 22 10 22 10 81.383 -40.8138 -157.7787 0.7164 -179.5855 0.6103 -179.6964 -179.9442 -0.2509 -0.5521 179.2499 179.3845 -0.8134 179.7421 -0.3391 -0.195 179.7238 -179.7729 0.1501 0.167 -179.91 178.9926 -0.5811 -0.8049 179.6214 0.1109 -179.9792 -179.8084 0.1014 -0.0537 179.9722 -179.9762 0.0497 110.6876 -129.3659 -4.858 -69.7141 50.2324 174.7403 0.0071 179.919 -179.9026 0.0092 -0.0356 -179.9474 179.9384 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 166.11249999999995 AuxInfo=1/0/N:12,10,11,8,6,7,5,9,4,13,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,12.1/rA:24OO1NC3C3C3C3C3CC3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s1s8;s6;s7;s10s11;s1s2s3;s5;s6;s7;s8;s9;s9;s10;s11;s12;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.302103 0.000000 2.257460 2.299322 0.000000 4.707475 6.538214 6.866687 0.000000 3.458910 5.124525 5.653895 1.454568 0.000000 5.016272 7.093776 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8.838308 2.469832 3.803628 2.826445 1.411147 5.006802 6.323694 2.444505 0.000000 7.529801 8.037117 8.977933 2.855813 4.331625 2.452664 2.446430 5.293991 6.743710 1.416751 1.413543 0.000000 1.407877 1.257728 1.378193 5.534766 4.401743 5.751746 6.772770 3.171496 2.452407 7.088121 7.943280 8.085627 0.000000 3.681651 5.212500 5.809630 2.184596 1.101555 3.494701 2.640568 2.114102 2.711667 4.648066 4.050447 4.877479 4.830593 0.000000 4.928422 4.780208 6.089283 2.188589 2.793934 1.095548 3.441821 2.803881 4.254567 2.166923 3.921908 3.439513 5.087417 3.872013 0.000000 5.902296 7.280969 7.858572 2.179512 2.688729 3.438078 1.097468 4.052568 5.018055 3.913855 2.175161 3.439129 6.962552 2.360432 4.351179 0.000000 2.891124 2.839040 4.266175 2.842674 2.152077 2.837161 4.240654 1.097175 2.206895 4.207139 5.261549 5.253628 3.080513 3.106705 2.190465 4.732635 0.000000 2.115601 2.465920 3.874450 4.605048 3.297822 5.096974 5.751287 2.164153 1.105504 6.491569 7.021228 7.343412 2.564378 3.566172 4.622451 5.818423 2.522763 0.000000 2.059474 3.784049 4.311613 4.144343 2.669050 5.080605 4.971909 2.173204 1.101684 6.442323 6.361265 6.996910 3.291316 2.391274 4.958351 4.741922 3.121059 1.814646 0.000000 7.322011 7.193473 8.378099 3.453051 4.720277 2.171632 3.912300 5.164799 6.659003 1.095915 3.437862 2.179975 7.496985 5.619184 2.488199 5.009768 4.675464 7.065941 7.231934 0.000000 8.022045 9.059472 9.750866 3.458521 4.671318 3.922155 2.175634 5.947042 7.182847 3.440016 1.095720 2.179832 8.887499 4.721407 5.017626 2.501396 6.290605 7.911191 7.098552 4.346686 0.000000 8.597432 9.032912 9.973733 3.951408 5.427175 3.444540 3.441072 6.372951 7.831882 2.183975 2.182201 1.095599 9.111465 5.951646 4.341120 4.345896 6.277287 8.414067 8.091960 2.513031 2.515922 0.000000 2.402625 3.243662 1.016943 6.692975 5.587454 7.046278 7.737365 4.652142 3.902028 8.303009 8.900999 9.158196 2.087031 5.788492 6.531401 7.787285 4.757800 4.323256 4.347086 8.759918 9.743947 10.157828 0.000000 3.218902 2.607590 1.015772 7.260133 6.270485 7.303710 8.485599 5.109242 4.497904 8.524288 9.560317 9.582866 2.067350 6.715680 6.560347 8.721326 4.850821 4.577398 5.240083 8.785239 10.507689 10.542549 1.767906 0.000000 2.1622224 0.2796661 0.2637534 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= 150 150 150 150 150 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5050 NPrTT= 25957 LenC2= 4516 LenP2D= 15334. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.00D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 148 148 148 148 148 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -591.829354936102 -591.810296749155 0.019058186947 -592.007743144235 -0.197446395080 -591.957639350080 0.050103794154 -592.066464024064 -0.108824673983 -592.093880667766 -0.027416643702 -592.094345213712 -0.000464545946 -592.094515618926 -0.000170405214 -592.094524234387 -0.000008615461 -592.094549512460 -0.000025278073 -592.094549373381 0.000000139079 -592.094549705588 -0.000000332206 -592.094549722948 -0.000000017360 -592.094549731376 -0.000000008428 -592.094549732016 -0.000000000640 -592.094549732035 -0.000000000019 -592.094549732037 -0.000000000002 -592.094549732 17 5.900105783330e+02 -2.775869101085e+03 8.967740534032e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491452. IVT= 89734 IEndB= 89734 NGot= 402653184 MDV= 334952445 LenX= 334952445 LenY= 334928900 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.37992607e-01 -9.18163474e-01 3.27617215e-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 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.002763566 -0.034835922 0.013129374 0.016982408 0.042007680 -0.014751438 0.001177523 -0.015761619 0.006669856 0.018572293 0.002529840 -0.002341878 0.006886993 0.004899677 0.000667970 -0.008121760 -0.018363208 -0.004356641 -0.008291357 0.010200116 0.005329733 0.005615574 -0.000598353 0.002079813 -0.022866588 0.021591516 -0.010173688 0.000650408 -0.009528077 -0.003010503 -0.007132632 0.008109206 0.002343992 -0.014807993 -0.002881387 -0.000052541 0.011947244 -0.025084031 0.011582875 0.002616589 0.007527482 0.003518098 0.007530706 -0.000712586 -0.000076177 0.004136575 0.005281857 0.001103833 -0.001885363 -0.006790382 -0.003851858 0.005749755 0.004282375 -0.006519344 0.000528501 0.006785471 0.000938939 -0.001501220 -0.006268738 -0.001272222 -0.004817918 0.004257419 0.001412459 -0.006480599 -0.001906013 0.000185264 -0.004529332 -0.001165499 -0.000081427 0.000803761 0.006423175 -0.002474490 0.042007680 0.010595112 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -592.107140877523 -592.107202296150 -0.000061418626 -592.107201606780 0.000000689369 -592.107234440807 -0.000032834027 -592.107234256839 0.000000183968 -592.107234575841 -0.000000319002 -592.107234607193 -0.000000031352 -592.107234611118 -0.000000003925 -592.107234611250 -0.000000000132 -592.107234611312 -0.000000000062 -592.107234611316 -0.000000000004 -592.107234611 11 5.891867044378e+02 -2.774596882614e+03 8.967629402842e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491452. IVT= 89734 IEndB= 89734 NGot= 402653184 MDV= 334952445 LenX= 334952445 LenY= 334928900 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= 11628 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 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 -18.794849 -18.742285 -14.026061 -10.045904 -9.954824 -9.920347 -9.913579 -9.909603 -9.909345 -9.909172 -9.908686 -9.907754 -9.906352 -1.000425 -0.919616 -0.836493 -0.781874 -0.729568 -0.684295 -0.677105 -0.628099 -0.566886 -0.549311 -0.533828 -0.510452 -0.494728 -0.468541 -0.454480 -0.426537 -0.418643 -0.401428 -0.391577 -0.381568 -0.376341 -0.367898 -0.354669 -0.335756 -0.330698 -0.308328 -0.307481 -0.298212 -0.268396 -0.245971 -0.235395 -0.229224 -0.225208 -0.202215 -0.073435 -0.039682 -0.003066 0.005639 0.051231 0.084163 0.089597 0.103505 0.106450 0.114555 0.115576 0.122493 0.130738 0.137292 0.146670 0.163363 0.179470 0.183487 0.207950 0.219040 0.227420 0.233176 0.243157 0.258698 0.267629 0.269651 0.281340 0.291829 0.294055 0.298733 0.314033 0.326330 0.331330 0.344846 0.353855 0.358770 0.366931 0.375621 0.385755 0.392410 0.395225 0.401297 0.412768 0.422191 0.432048 0.435868 0.449913 0.456299 0.472366 0.480298 0.489150 0.515728 0.534208 0.554777 0.562114 0.576238 0.593822 0.613594 0.639569 0.662225 0.683520 0.701767 0.722860 0.736847 0.758497 0.782587 0.809184 0.828482 0.854773 0.901112 0.904715 0.918424 0.941168 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1.517715 1.385095 1.369395 1.464610 1.553340 2.082553 1.619584 1.761015 1.367074 1.618627 1.597798 1.621563 1.840917 2.082685 2.369647 2.194373 1.923541 1.876695 2.092773 1.744472 2.628355 1.545361 3.017435 2.216989 1.969901 2.082893 2.694088 2.254334 2.511132 2.938487 1.990014 2.249874 2.585936 2.669549 2.417142 2.391096 2.628186 2.726243 2.885725 2.769601 2.950031 3.034947 2.958377 2.872560 2.901905 3.014767 2.969014 2.912164 3.012201 2.933649 2.643841 2.621612 2.800510 2.825203 2.763656 2.910889 2.715906 2.760875 3.112732 2.958500 2.902847 5.102796 5.061631 57.409301 57.397028 57.405117 57.407424 57.405650 57.395012 57.391949 57.396877 57.396851 57.379119 80.074325 105.846960 105.847712 5.891867044378D+02 PT2219.900S 2017-04-20T11:46:39.000+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 O O N C C C C C C C C C C H H H H H H H H H H H -0.251155 -0.266284 -0.621452 0.494542 -0.328185 -0.394320 -0.412231 -0.183984 -0.362405 -0.251991 -0.238657 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-0.03443 -0.17239 -0.29953 0.67839 -0.12473 -0.06836 -0.00893 -0.09756 -0.08395 0.19361 0.10473 0.46160 1.61062 -0.24661 1.23042 0.70665 -0.62911 0.92729 -0.42017 -0.42418 0.61974 -0.78923 -0.47549 -0.27765 -0.01188 -0.12486 -0.00721 0.10031 -0.41895 0.30180 -0.12015 0.26268 0.00631 0.08698 -0.78658 0.42192 -0.06185 -0.25342 -0.04946 -0.01662 -0.02847 -0.00431 -0.00450 0.00155 0.00764 -0.00516 -0.00376 -0.00026 0.00108 -0.01970 -0.00301 -0.02360 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13242 0.85930 0.95214 0.88888 1.14037 1.09575 1.17413 0.35432 0.29420 0.39456 1.13252 0.85921 0.97261 0.85041 1.17058 1.17764 1.03650 0.42795 0.41169 0.25220 1.15906 0.83139 0.82269 0.71090 1.09556 1.06567 0.99657 0.38475 0.32815 0.22374 1.17439 0.81397 0.76039 0.40679 0.90525 0.88701 0.80327 -0.11190 -0.20741 0.08497 1.17444 0.81396 0.75959 0.51864 0.91521 0.89487 0.78682 0.03295 0.18683 0.22866 1.17438 0.81403 0.75192 0.56060 0.92657 0.88605 0.79841 0.13513 0.12126 0.21732 1.17440 0.81405 0.75360 0.55028 0.91330 0.89849 0.79485 0.06907 0.19682 0.22770 1.17440 0.81408 0.75474 0.48741 0.89613 0.90205 0.79790 -0.00422 0.14107 0.19054 1.17442 0.81412 0.74640 0.67291 0.82936 0.88419 0.87407 0.08749 0.14480 0.16352 1.17442 0.81412 0.75556 0.52516 0.90792 0.90267 0.79294 -0.02074 0.16991 0.21023 1.17441 0.81415 0.75485 0.52865 0.92275 0.88804 0.79463 0.08778 0.05891 0.21145 1.17443 0.81417 0.75654 0.52840 0.92860 0.88277 0.78795 0.13469 0.05118 0.18229 1.17457 0.81445 0.80441 0.13045 0.79931 0.79841 0.85620 0.11459 0.12215 0.07433 0.51584 0.26674 0.51694 0.25354 0.51605 0.25680 0.51422 0.22988 0.50723 0.25254 0.51502 0.26794 0.51592 0.25745 0.51613 0.25690 0.51572 0.25445 0.48735 0.17643 0.48808 0.17295 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 O O N C C C C C C C C C C H H H H H H H H H H H -0.286068 -0.291312 -0.618489 0.483270 -0.311971 -0.385662 -0.392573 -0.154084 -0.391269 -0.232189 -0.235615 -0.241008 0.311117 0.217421 0.229516 0.227148 0.255905 0.240226 0.217035 0.226624 0.226969 0.229825 0.336211 0.338971 0.00000 6.62268532e-03 1.30889897e-01 9.10207339e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0168 0.3327 2.3135 2.3374 -61.0003 -69.0027 -79.1577 -1.9744 9.8147 -0.7513 8.7199 0.7175 -9.4375 -1.9744 9.8147 -0.7513 33.5614 18.9176 19.6601 7.3355 -30.4963 68.1828 11.9761 8.9928 7.7130 -33.2761 -3772.3351 -485.9395 -262.2294 -100.6549 230.3024 55.4379 -28.5259 72.1976 -52.7194 -716.3706 -788.6610 -132.4484 -70.3844 33.2109 24.6494 0 -592.1072346 6.357E-9 2.299E-5 6.4830588,0.5334548,-7.0165136,-1.4679368,7.2970237,-0.5586027 C01 [X(C10H11N1O2)] 0.0066227 0.1308899 0.9102073 @ -0.000020716 0.000096490 0.000018974 -0.000011866 0.000019325 0.000033950 -0.000005752 -0.000031158 -0.000006927 0.000007220 0.000002414 -0.000002734 -0.000016015 -0.000028379 0.000008133 0.000002356 0.000008721 0.000001141 -0.000017520 0.000000266 0.000002179 0.000024895 0.000012723 0.000005081 0.000010918 0.000038347 -0.000029829 -0.000002477 -0.000001035 0.000003566 0.000014765 0.000001295 0.000006284 0.000007351 -0.000002593 -0.000002336 0.000067739 -0.000094218 -0.000044514 -0.000002889 0.000009004 -0.000000210 0.000004953 0.000001929 0.000000705 0.000001596 -0.000002934 0.000002654 -0.000030150 -0.000004993 -0.000008687 -0.000005661 -0.000029446 0.000009809 -0.000030046 -0.000008872 0.000010903 -0.000000845 0.000002943 0.000002734 0.000001712 -0.000002200 0.000004576 0.000001339 0.000000951 0.000002453 -0.000022296 -0.000000512 -0.000007893 0.000021390 0.000011931 -0.000010014 166.11249999999995 AuxInfo=1/0/N:12,10,11,8,6,7,5,9,4,13,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,12.1/rA:24OO1NC3C3C3C3C3CC3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s1s8;s6;s7;s10s11;s1s2s3;s5;s6;s7;s8;s9;s9;s10;s11;s12;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000014114 EM64L-G09RevD.01 20-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H11NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 166.11249999999995 0 1 AuxInfo=1/0/N:12,10,11,8,6,7,5,9,4,13,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,12.1/rA:24OO1NC3C3C3C3C3CC3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s1s8;s6;s7;s10s11;s1s2s3;s5;s6;s7;s8;s9;s9;s10;s11;s12;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-377.inp" -scrdir="/scratch/" chk=000014114-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 000014114 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 14 12 12 12 12 12 12 12 12 12 12 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 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 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 (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| 0.000133 0.000034 0.019700 0.007385 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.489855e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 696.5399930324 152 356 152 47 47 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 24 24 24 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 0 166.11249999999995 AuxInfo=1/0/N:12,10,11,8,6,7,5,9,4,13,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,12.1/rA:24OO1NC3C3C3C3C3CC3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s1s8;s6;s7;s10s11;s1s2s3;s5;s6;s7;s8;s9;s9;s10;s11;s12;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.362169 0.000000 2.272585 2.349218 0.000000 4.804431 5.613424 6.530711 0.000000 3.499108 4.606558 5.454495 1.476607 0.000000 5.350892 5.604180 6.733031 1.425186 2.551909 0.000000 5.886526 6.959577 7.700939 1.423748 2.496184 2.443244 0.000000 2.487271 3.256628 4.349407 2.545655 1.364112 3.083508 3.791101 0.000000 1.503603 2.772822 3.650025 3.924820 2.521761 4.585188 5.008077 1.502544 0.000000 6.725303 6.910320 8.004604 2.463489 3.834899 1.408708 2.816388 4.489356 5.989664 0.000000 7.163143 8.052796 8.838308 2.469832 3.803627 2.826445 1.411147 5.006802 6.323694 2.444505 0.000000 7.529801 8.037117 8.977934 2.855812 4.331624 2.452664 2.446430 5.293991 6.743710 1.416751 1.413543 0.000000 1.407877 1.257728 1.378193 5.534767 4.401743 5.751746 6.772770 3.171495 2.452407 7.088121 7.943280 8.085627 0.000000 3.681651 5.212500 5.809630 2.184596 1.101555 3.494701 2.640568 2.114102 2.711667 4.648066 4.050448 4.877479 4.830593 0.000000 4.928423 4.780208 6.089283 2.188589 2.793934 1.095548 3.441822 2.803882 4.254567 2.166923 3.921908 3.439512 5.087417 3.872013 0.000000 5.902296 7.280968 7.858572 2.179512 2.688728 3.438078 1.097468 4.052568 5.018055 3.913855 2.175161 3.439129 6.962552 2.360432 4.351179 0.000000 2.891124 2.839040 4.266174 2.842674 2.152077 2.837162 4.240654 1.097175 2.206895 4.207139 5.261549 5.253628 3.080512 3.106705 2.190466 4.732635 0.000000 2.115601 2.465920 3.874450 4.605049 3.297822 5.096974 5.751286 2.164153 1.105505 6.491569 7.021228 7.343412 2.564378 3.566172 4.622451 5.818423 2.522763 0.000000 2.059473 3.784049 4.311613 4.144343 2.669051 5.080606 4.971909 2.173204 1.101684 6.442323 6.361265 6.996910 3.291315 2.391273 4.958352 4.741922 3.121059 1.814646 0.000000 7.322011 7.193473 8.378099 3.453051 4.720277 2.171631 3.912300 5.164799 6.659003 1.095915 3.437862 2.179975 7.496985 5.619184 2.488199 5.009768 4.675464 7.065941 7.231934 0.000000 8.022045 9.059472 9.750866 3.458521 4.671318 3.922156 2.175634 5.947043 7.182847 3.440016 1.095720 2.179832 8.887499 4.721407 5.017626 2.501397 6.290605 7.911191 7.098552 4.346686 0.000000 8.597432 9.032912 9.973733 3.951408 5.427174 3.444540 3.441072 6.372951 7.831881 2.183975 2.182201 1.095600 9.111465 5.951646 4.341120 4.345897 6.277287 8.414067 8.091960 2.513031 2.515922 0.000000 2.402624 3.243662 1.016943 6.692976 5.587455 7.046278 7.737365 4.652142 3.902028 8.303009 8.901000 9.158196 2.087031 5.788492 6.531401 7.787284 4.757800 4.323256 4.347086 8.759918 9.743947 10.157828 0.000000 3.218902 2.607590 1.015772 7.260134 6.270485 7.303710 8.485599 5.109242 4.497904 8.524288 9.560317 9.582866 2.067350 6.715680 6.560347 8.721325 4.850820 4.577397 5.240082 8.785239 10.507689 10.542549 1.767906 0.000000 C10H11NO2 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 0 166.11249999999995 AuxInfo=1/0/N:12,10,11,8,6,7,5,9,4,13,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,12.1/rA:24OO1NC3C3C3C3C3CC3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s1s8;s6;s7;s10s11;s1s2s3;s5;s6;s7;s8;s9;s9;s10;s11;s12;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 2.1622224 0.2796661 0.2637534 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= 5050 NPrTT= 25957 LenC2= 4516 LenP2D= 15334. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.00D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 149 149 149 149 149 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -591.856616200928 -591.802620320309 0.053995880619 -592.006652177907 -0.204031857598 -591.993539938486 0.013112239421 -592.069521573076 -0.075981634590 -592.106450747570 -0.036929174494 -592.106974072654 -0.000523325084 -592.107131035028 -0.000156962373 -592.107148692142 -0.000017657114 -592.107152758982 -0.000004066841 -592.107209204618 -0.000056445636 -592.107209144642 0.000000059976 -592.107209363242 -0.000000218600 -592.107209400126 -0.000000036885 -592.107209408874 -0.000000008748 -592.107209409102 -0.000000000229 -592.107209409130 -0.000000000028 -592.107209409132 -0.000000000002 -592.107209409 18 5.891869292919e+02 -2.774597285610e+03 8.967631538768e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491704. IVT= 89986 IEndB= 89986 NGot= 402653184 MDV= 334952193 LenX= 334952193 LenY= 334928648 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= 11628 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652788 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69408917. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 6.58D-15 1.33D-09 XBig12= 4.74D+02 1.79D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 6.58D-15 1.33D-09 XBig12= 1.06D+02 2.33D+00. 72 vectors produced by pass 2 Test12= 6.58D-15 1.33D-09 XBig12= 4.35D-01 8.41D-02. 72 vectors produced by pass 3 Test12= 6.58D-15 1.33D-09 XBig12= 1.13D-04 1.29D-03. 50 vectors produced by pass 4 Test12= 6.58D-15 1.33D-09 XBig12= 2.70D-08 2.45D-05. 5 vectors produced by pass 5 Test12= 6.58D-15 1.33D-09 XBig12= 1.86D-12 1.77D-07. 3 vectors produced by pass 6 Test12= 6.58D-15 1.33D-09 XBig12= 5.31D-16 2.26D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 346 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 200.229 0.480 115.217 9.118 -7.310 71.910 349.185 -3.328 231.592 30.888 -32.097 126.432 (Enter /mnt/data/applications/G09/g09/l716.exe) PT748.300S 2017-04-20T11:49:55.000+02:00 -18.79485 -18.74230 -14.02606 -10.04592 -9.95482 -9.92034 -9.91357 -9.90959 -9.90933 -9.90916 -9.90867 -9.90774 -9.90635 -1.00043 -0.91962 -0.83650 -0.78186 -0.72956 -0.68429 -0.67710 -0.62810 -0.56688 -0.54931 -0.53383 -0.51045 -0.49473 -0.46853 -0.45448 -0.42653 -0.41864 -0.40143 -0.39158 -0.38157 -0.37634 -0.36790 -0.35467 -0.33574 -0.33070 -0.30833 -0.30748 -0.29821 -0.26839 -0.24597 -0.23540 -0.22922 -0.22522 -0.20221 -0.07343 -0.03968 -0.00308 0.00564 0.05123 0.08417 0.08962 0.10351 0.10646 0.11455 0.11558 0.12250 0.13075 0.13730 0.14667 0.16337 0.17948 0.18348 0.20797 0.21906 0.22744 0.23319 0.24316 0.25870 0.26766 0.26967 0.28136 0.29187 0.29406 0.29874 0.31405 0.32634 0.33136 0.34487 0.35386 0.35879 0.36694 0.37573 0.38584 0.39244 0.39522 0.40135 0.41278 0.42220 0.43203 0.43590 0.44992 0.45630 0.47235 0.48029 0.48916 0.51572 0.53420 0.55478 0.56211 0.57623 0.59381 0.61361 0.63957 0.66225 0.68350 0.70176 0.72285 0.73683 0.75851 0.78257 0.80918 0.82847 0.85478 0.90112 0.90472 0.91843 0.94117 0.95038 0.96548 0.96875 1.00961 1.03161 1.06024 1.08768 1.12807 1.15534 1.16799 1.20113 1.25034 1.29008 1.32615 1.35230 1.44174 1.47994 1.64893 1.73067 22.27816 22.34509 22.47190 22.53532 22.55179 22.59906 22.64838 22.68484 22.74779 22.77463 31.43836 41.50798 41.53574 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 O O N C C C C C C C C C C H H H H H H H H H H H -0.286030 -0.291241 -0.618502 0.483324 -0.312062 -0.385514 -0.392615 -0.153997 -0.391253 -0.232221 -0.235623 -0.241009 0.310987 0.217444 0.229486 0.227142 0.255865 0.240214 0.217032 0.226620 0.226954 0.229810 0.336220 0.338970 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N C C C C C C C C C C -0.286030 -0.291241 0.056688 0.483324 -0.094619 -0.156028 -0.165473 0.101868 0.065994 -0.005601 -0.008669 -0.011199 0.310987 0.00000 6.78344305e-03 -3.91646255e-01 8.32026050e-01 2.00229499e+02 4.80341281e-01 1.15216889e+02 9.11830721e+00 -7.30967962e+00 7.19097119e+01 -16.1062 -5.7532 -4.8970 -0.0009 -0.0007 -0.0004 23.7619 34.3692 45.8870 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.7465 34.3357 45.8845 89.7470 124.0468 136.4637 229.4490 275.4621 304.6403 366.9467 402.8832 431.6815 471.9306 493.1066 517.1352 530.7095 607.8732 615.4686 624.8928 696.8891 704.0639 755.6768 774.6539 820.6083 846.7462 871.8215 924.7094 960.3874 975.7201 978.0098 987.2815 990.3203 1000.0685 1027.6255 1055.9813 1079.2408 1116.6812 1172.9218 1192.2305 1224.3260 1235.4854 1288.7694 1304.8385 1308.3444 1338.8852 1364.8129 1387.6490 1439.9317 1448.0040 1485.6470 1584.7482 1586.1846 1611.9127 1664.9434 1681.3927 3017.2140 3076.2847 3101.4395 3117.3017 3126.3766 3132.4950 3139.5273 3150.2628 3165.6743 3558.5864 3717.1056 4.3574 6.6322 5.0683 3.7969 3.5057 4.8173 3.7120 3.6102 3.4179 3.0382 2.7732 3.8312 2.8264 1.1785 1.0798 3.4435 4.5875 6.4333 4.9482 1.7401 10.4513 2.4402 2.4630 3.2571 1.3184 1.8893 1.5278 3.4792 2.4052 1.5825 1.3409 4.1020 1.2584 2.1339 1.9821 1.7896 2.6470 1.0601 1.1191 1.7192 1.3192 1.3906 1.6879 1.8610 1.2621 1.6293 5.0970 2.0521 1.1743 2.3031 5.7510 1.2202 5.9588 5.9898 6.8499 1.0601 1.0901 1.1027 1.0872 1.0865 1.0914 1.0913 1.0958 1.1015 1.0445 1.1058 0.0014 0.0046 0.0063 0.0180 0.0318 0.0529 0.1151 0.1614 0.1869 0.2410 0.2652 0.4206 0.3709 0.1688 0.1701 0.5714 0.9987 1.4358 1.1384 0.4979 3.0524 0.8210 0.8708 1.2923 0.5569 0.8461 0.7697 1.8907 1.3491 0.8918 0.7701 2.3703 0.7415 1.3277 1.3023 1.2281 1.9447 0.8593 0.9372 1.5183 1.1864 1.3609 1.6932 1.8769 1.3330 1.7882 5.7827 2.5069 1.4506 2.9950 8.5097 1.8088 9.1220 9.7828 11.4096 5.6860 6.0784 6.2495 6.2245 6.2571 6.3096 6.3374 6.4072 6.5038 7.7928 9.0021 0.3839 1.3919 7.6045 2.6322 1.9972 2.7169 9.4583 1.8953 8.9816 6.6312 0.0103 17.4662 13.9048 309.1423 26.3313 2.0517 0.9545 0.0239 3.0292 47.9482 35.3037 30.2783 41.4276 1.6910 0.4306 5.7742 2.4045 132.6329 133.4112 23.5783 28.6286 8.3237 19.2768 8.1136 10.6245 11.0745 23.7097 0.1590 1.8233 9.7569 33.0124 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