Gaussian 09 GINC-KIMIK2160 CBGUSER 000010778 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 140.0951 0 1 AuxInfo=1/0/N:7,11,8,9,5,6,3,10,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1/rA:21OO1C3C3C3C3CC3C3C3CHHHHHHHHHH/rB:;;s1s3;s3;s4;s3;s5;s6s8;s1s2;s10;s5;s6;s7;s7;s7;s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22809.inp" -scrdir="/scratch/" chk=000010778.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000010778 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 3 4 5 5 6 6 7 7 7 8 8 9 10 11 11 11 4 10 10 4 5 7 6 8 12 9 13 14 15 16 9 17 18 11 19 20 21 1.3626 1.404 1.2239 1.3948 1.395 1.493 1.3948 1.3949 1.0868 1.3949 1.0866 1.0955 1.0952 1.0946 1.3949 1.0861 1.0862 1.4999 1.0929 1.0936 1.0927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 1 1 3 3 3 8 4 4 9 3 3 3 14 14 15 5 5 9 6 6 8 1 1 2 10 10 10 19 19 20 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 10 5 7 7 3 6 6 8 12 12 9 13 13 14 15 16 15 16 16 9 17 17 8 18 18 2 11 11 19 20 21 20 21 21 114.0584 119.9973 120.7374 119.2653 120.7567 119.2398 120.0035 119.9987 120.8959 119.1053 120.0023 120.4192 119.5785 111.6937 110.7598 110.2823 106.937 107.8812 109.1693 120.0014 120.0138 119.9848 119.9969 120.0065 119.9966 125.8154 109.9744 124.2101 109.7067 109.3783 109.7331 108.6366 110.6762 108.6807 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 4 4 5 5 7 7 4 4 7 7 4 4 4 5 5 5 1 1 3 3 3 3 12 12 4 4 13 13 5 5 17 17 1 1 1 2 2 2 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 10 10 10 10 10 10 4 4 10 10 4 4 4 4 5 5 5 5 7 7 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 3 6 2 11 1 6 1 6 8 12 8 12 14 15 16 14 15 16 9 13 9 13 9 17 9 17 8 18 8 18 6 18 6 18 19 20 21 19 20 21 -90.0004 90.0042 -0.1059 180.0 -179.9979 -0.0024 -0.0058 179.9897 -0.0027 -179.9018 -179.9949 0.106 -167.65 -48.5658 72.3955 12.3422 131.4263 -107.6123 -179.9911 0.0342 0.0134 -179.9613 -0.0032 -179.9784 179.8977 -0.0775 -0.0192 -179.9992 179.9556 -0.0243 0.0141 179.9941 179.9894 -0.0306 -60.6146 -179.6805 61.1839 119.4892 0.4233 -118.7123 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 105 126 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 21 21 21 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= 3741 NPrTT= 19176 LenC2= 3593 LenP2D= 12795. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 6.83D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00153 0.00759 0.00823 0.01622 0.01919 0.02148 0.02154 0.02156 0.02157 0.02158 0.02207 0.02408 0.02798 0.04138 0.07039 0.07342 0.07409 0.07447 0.15665 0.15943 0.15972 0.16000 0.16002 0.16010 0.16017 0.16077 0.16200 0.16498 0.18009 0.21965 0.22644 0.23487 0.24885 0.24946 0.25842 0.30623 0.32934 0.34146 0.34177 0.34201 0.34374 0.34513 0.34530 0.35127 0.35213 0.35245 0.35260 0.36769 0.41751 0.42513 0.44943 0.45762 0.46471 0.46746 0.50663 0.56876 0.93310 RFO step: Lambda=-1.57617740D-07. 1 2 3 0.00131674 0.00000163 0.00000000 0.00000154 0.00000012 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.72038 2.67943 2.35285 2.67901 2.68099 2.86228 2.66045 2.66999 2.07203 2.66783 2.06828 2.08397 2.08915 2.08932 2.67132 2.06998 2.06939 2.85780 2.08567 2.07710 2.08584 2.09331 2.03563 2.12805 2.11950 2.10694 2.03170 2.14174 2.12519 2.06885 2.08914 2.08324 2.07973 2.12021 1.93585 1.94495 1.92988 1.88930 1.88897 1.87265 2.09428 2.09203 2.09687 2.08622 2.09319 2.10378 2.15764 1.90580 2.21974 1.92254 1.91580 1.91960 1.91891 1.87013 1.91641 -1.23672 1.98306 0.01171 -3.12623 -3.06915 -0.01079 0.06839 3.12675 0.00192 3.14061 -3.13564 0.00304 -2.89626 -0.79002 1.29118 0.24109 2.34733 -1.85465 3.07306 -0.06617 0.01136 -3.12788 0.00617 3.14140 -3.13247 0.00275 -0.00273 3.13906 3.13644 -0.00494 -0.00575 3.13564 -3.14096 0.00043 -1.01394 -3.12928 1.04356 2.13147 0.01614 -2.09421 0.00026 0.00003 -0.00005 -0.00005 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00001 -0.00001 -0.00008 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00056 0.00019 -0.00012 -0.00015 -0.00007 -0.00007 -0.00008 0.00004 -0.00004 0.00006 -0.00001 0.00001 -0.00005 0.00000 -0.00005 0.00001 -0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00086 0.00005 0.00003 -0.00008 -0.00006 0.00002 0.00006 -0.00009 0.00018 -0.00009 -0.00004 0.00012 -0.00008 0.00010 0.00013 -0.00007 -0.00015 -0.00017 0.00014 0.00006 -0.00002 -0.00004 -0.00005 0.00007 -0.00002 0.00008 0.00011 -0.00019 0.00008 -0.00004 0.00010 -0.00011 0.00008 -0.00011 -0.00010 -0.00029 0.00024 0.00069 -0.00031 -0.00011 -0.00013 0.00006 0.00011 0.00001 -0.00006 -0.00016 0.00287 0.00284 0.00305 0.00305 0.00302 0.00324 0.00040 0.00040 0.00021 0.00021 -0.00022 0.00002 -0.00011 0.00013 -0.00030 -0.00007 -0.00031 -0.00007 0.00031 0.00007 0.00007 -0.00017 -0.00024 -0.00013 -0.00004 0.00023 0.00034 0.00044 0.00029 0.00000 0.00003 -0.00003 0.00007 0.00010 0.00001 0.00002 0.00001 0.00000 0.00001 0.00004 -0.00001 0.00001 0.00005 0.00001 0.00002 0.00010 -0.00002 0.00005 -0.00001 0.00008 -0.00007 0.00008 -0.00002 0.00003 -0.00011 0.00008 0.00003 -0.00003 0.00000 -0.00004 0.00007 -0.00003 -0.00008 -0.00006 0.00005 0.00005 0.00009 -0.00005 -0.00003 0.00000 0.00003 0.00002 -0.00005 0.00003 0.00001 -0.00004 0.00004 0.00001 -0.00010 0.00001 0.00001 0.00009 -0.00001 0.00043 0.00041 -0.00002 -0.00013 -0.00017 -0.00016 -0.00004 -0.00003 0.00002 0.00012 -0.00010 -0.00001 0.00063 0.00060 0.00053 0.00076 0.00073 0.00067 -0.00007 0.00003 -0.00009 0.00001 0.00036 0.00002 0.00026 -0.00008 0.00048 0.00011 0.00038 0.00000 -0.00061 -0.00024 -0.00027 0.00011 0.00022 0.00027 0.00034 0.00011 0.00016 0.00024 0.00085 0.00019 -0.00009 -0.00018 0.00000 0.00003 -0.00007 0.00006 -0.00003 0.00006 -0.00001 0.00005 -0.00006 0.00000 0.00000 0.00001 -0.00001 0.00010 -0.00002 0.00005 -0.00002 -0.00078 -0.00001 0.00011 -0.00009 -0.00003 -0.00009 0.00014 -0.00006 0.00015 -0.00009 -0.00008 0.00020 -0.00012 0.00002 0.00007 -0.00002 -0.00010 -0.00007 0.00010 0.00004 -0.00002 -0.00001 -0.00003 0.00001 0.00001 0.00009 0.00006 -0.00015 0.00009 -0.00014 0.00012 -0.00010 0.00017 -0.00013 0.00033 0.00012 0.00022 0.00056 -0.00048 -0.00027 -0.00018 0.00003 0.00014 0.00013 -0.00016 -0.00017 0.00350 0.00343 0.00359 0.00381 0.00375 0.00391 0.00032 0.00043 0.00012 0.00022 0.00014 0.00004 0.00015 0.00005 0.00018 0.00004 0.00007 -0.00007 -0.00030 -0.00016 -0.00020 -0.00006 -0.00002 0.00014 0.00031 0.00034 0.00050 0.00067 2.72123 2.67961 2.35275 2.67884 2.68099 2.86232 2.66039 2.67006 2.07200 2.66789 2.06827 2.08402 2.08909 2.08933 2.67132 2.06999 2.06938 2.85790 2.08565 2.07715 2.08582 2.09253 2.03562 2.12815 2.11941 2.10690 2.03161 2.14189 2.12513 2.06901 2.08904 2.08316 2.07992 2.12010 1.93588 1.94502 1.92986 1.88920 1.88889 1.87275 2.09431 2.09200 2.09685 2.08619 2.09320 2.10380 2.15773 1.90586 2.21959 1.92263 1.91567 1.91971 1.91881 1.87030 1.91629 -1.23639 1.98318 0.01193 -3.12566 -3.06963 -0.01106 0.06821 3.12679 0.00206 3.14074 -3.13580 0.00287 -2.89276 -0.78659 1.29477 0.24491 2.35108 -1.85075 3.07339 -0.06575 0.01147 -3.12766 0.00632 3.14145 -3.13233 0.00280 -0.00256 3.13910 3.13652 -0.00501 -0.00605 3.13548 -3.14116 0.00037 -1.01396 -3.12914 1.04387 2.13182 0.01664 -2.09354 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000259 0.000030 0.006041 0.001317 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.077941e-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 1 1 2 3 3 3 4 5 5 6 6 7 7 7 8 8 9 10 11 11 11 4 10 10 4 5 7 6 8 12 9 13 14 15 16 9 17 18 11 19 20 21 1.4396 1.4179 1.2451 1.4177 1.4187 1.5147 1.4079 1.4129 1.0965 1.4118 1.0945 1.1028 1.1055 1.1056 1.4136 1.0954 1.0951 1.5123 1.1037 1.0992 1.1038 -DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 4 5 1 1 3 3 3 8 4 4 9 3 3 3 14 14 15 5 5 9 6 6 8 1 1 2 10 10 10 19 19 20 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 10 5 7 7 3 6 6 8 12 12 9 13 13 14 15 16 15 16 16 9 17 17 8 18 18 2 11 11 19 20 21 20 21 21 119.9378 116.6331 121.928 121.4384 120.7187 116.4081 122.7129 121.7647 118.5364 119.6987 119.361 119.1595 121.4794 110.9162 111.4374 110.5741 108.2489 108.2297 107.295 119.9932 119.8643 120.1415 119.5313 119.9307 120.538 123.6235 109.1944 127.1817 110.1535 109.7675 109.9849 109.9455 107.1507 109.8022 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 10 4 4 5 5 7 7 4 4 7 7 4 4 4 5 5 5 1 1 3 3 3 3 12 12 4 4 13 13 5 5 17 17 1 1 1 2 2 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 10 10 10 10 10 4 4 10 10 4 4 4 4 5 5 5 5 7 7 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 3 6 2 11 1 6 1 6 8 12 8 12 14 15 16 14 15 16 9 13 9 13 9 17 9 17 8 18 8 18 6 18 6 18 19 20 21 19 20 -70.8586 113.6209 0.671 -179.1196 -175.8492 -0.6182 3.9187 179.1497 0.1103 179.9434 -179.6589 0.1743 -165.9432 -45.2648 73.9793 13.8136 134.492 -106.2638 176.0736 -3.7913 0.6507 -179.2143 0.3537 179.989 -179.4776 0.1578 -0.1567 179.8551 179.705 -0.2832 -0.3292 179.659 -179.9635 0.0246 -58.0945 -179.2943 59.7917 122.1244 0.9246 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 140.0951 AuxInfo=1/0/N:7,11,8,9,5,6,3,10,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1/rA:21OO1C3C3C3C3CC3C3C3CHHHHHHHHHH/rB:;;s1s3;s3;s4;s3;s5;s6s8;s1s2;s10;s5;s6;s7;s7;s7;s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.340958 0.000000 2.397089 3.325149 0.000000 1.362571 2.687474 1.394835 0.000000 3.665870 4.316533 1.394953 2.415994 0.000000 2.378783 3.311101 2.415910 1.394768 2.789712 0.000000 2.856925 3.679369 1.492985 2.510635 2.492211 3.789292 0.000000 4.152204 4.730012 2.416032 2.789714 1.394859 2.415980 3.777181 0.000000 3.653921 4.305591 2.789767 2.415967 2.415984 1.394918 4.282671 1.394859 0.000000 1.404005 1.223860 3.177045 2.321122 4.402614 3.157491 3.419693 4.895415 4.388447 0.000000 2.379020 2.410757 4.471421 3.626738 5.784171 4.446790 4.411602 6.330672 5.765087 1.499920 0.000000 4.556594 5.089651 2.164256 3.406850 1.086819 3.876434 2.708236 2.145130 3.394772 5.230276 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0.00634 -0.29343 0.14904 -0.02895 -0.06014 0.01615 -0.01425 -0.13613 -0.01352 0.00730 -0.00857 -0.00344 -0.04021 0.00646 0.00004 0.00002 -0.00032 -0.00011 -0.00009 -0.00033 -0.00008 -0.00005 -0.00006 0.00000 -0.00003 0.00396 0.00095 -0.00802 0.06126 0.04602 0.06984 -0.03098 -0.05251 0.01866 0.02208 0.07293 -0.05445 -0.09357 0.06005 0.12976 -0.02545 -0.01224 0.00789 -0.11784 -0.09030 0.11361 0.09611 0.02182 -0.03257 0.01275 -0.00529 0.04856 -0.00401 -0.00781 -0.09430 0.01270 -0.00595 -0.00643 0.01506 -0.04425 -0.00863 -0.06794 -0.04784 -0.01279 0.01135 -0.00126 -0.02864 -0.02431 -0.10528 -0.05351 -0.01290 0.00270 0.03376 -0.00513 0.02791 -0.03156 -0.05223 0.00499 -0.02469 0.00330 -0.02548 0.02845 0.00713 0.00236 -0.00052 0.01429 0.00826 0.01378 0.00594 0.01397 0.01851 -0.00112 0.00265 0.00288 0.00071 0.02348 -0.02899 -0.02814 0.03851 -0.02696 0.12158 -0.08212 -0.05538 -0.04848 -0.05403 -0.23718 0.02596 -0.04306 -0.06434 -0.02348 0.13566 0.17746 -0.06708 -0.12298 0.12680 0.13618 -0.23943 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-0.20393 -0.17260 -0.31157 0.07648 0.07808 -0.05415 -1.04224 -0.29024 -0.21786 -0.41859 -0.17869 0.85389 0.20584 -0.46379 -0.42816 1.77533 0.53235 -1.37078 -0.13169 -0.07394 0.03566 0.06160 -0.01029 0.33397 -0.18529 0.07979 -0.11340 0.06985 -0.05416 -0.10269 0.02068 -0.00656 -0.12951 -0.01429 -0.00432 -0.01240 0.00369 -0.00870 0.00080 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 C 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 H 1S 2S 13 H 1S 2S 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 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 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 C 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 H 1S|2S|13 H 1S|2S|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 1.13228 0.85936 0.94470 0.89273 1.01909 1.28321 1.16792 0.14636 0.46499 0.34941 1.13251 0.85915 0.97872 0.84346 1.31379 1.00240 1.07267 0.40572 0.36275 0.21745 1.17434 0.81393 0.75964 0.34648 0.91926 0.90719 0.78696 -0.10084 -0.12492 0.16546 1.17428 0.81388 0.76928 0.29123 0.77296 0.97175 0.85119 -0.01652 -0.03714 0.16925 1.17436 0.81402 0.75385 0.53097 0.91052 0.93804 0.78502 0.09499 0.17052 0.23514 1.17434 0.81404 0.75473 0.51297 0.92270 0.92717 0.78870 0.07606 0.13457 0.23569 1.17414 0.81431 0.72378 0.72300 0.93500 0.88675 0.93701 0.23370 0.16302 0.22909 1.17438 0.81412 0.75623 0.51381 0.93184 0.91860 0.77524 0.15554 -0.03209 0.22747 1.17437 0.81414 0.75542 0.50936 0.90873 0.93947 0.77978 0.02016 0.10524 0.21386 1.17464 0.81401 0.81191 0.22434 0.88893 0.72174 0.83431 0.08087 0.15029 0.07507 1.17413 0.81430 0.72890 0.70335 0.86916 0.94333 0.95153 0.14521 0.21294 0.21296 0.52024 0.23741 0.51700 0.24019 0.51439 0.25731 0.51128 0.25082 0.51207 0.24070 0.52052 0.24716 0.51992 0.24682 0.50735 0.24361 0.50799 0.24264 0.50724 0.24323 0.3643 -0.5800 -1.3393 1.5043 -53.4659 -57.4484 -72.2607 -0.3805 -4.9967 -2.1654 7.5924 3.6100 -11.2024 -0.3805 -4.9967 -2.1654 7.2196 11.4389 -3.7206 -7.6834 4.8909 1.6091 -5.2185 -0.7857 -1.8120 -1.3168 -1408.5632 -545.5111 -212.7148 1.4925 -24.1090 2.4258 -4.9686 6.1453 1.7086 -333.4498 -320.9561 -132.0516 -5.8681 -2.9414 -0.2737 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0951 AuxInfo=1/0/N:7,11,8,9,5,6,3,10,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1/rA:21OO1C3C3C3C3CC3C3C3CHHHHHHHHHH/rB:;;s1s3;s3;s4;s3;s5;s6s8;s1s2;s10;s5;s6;s7;s7;s7;s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.348556 0.000000 2.483376 3.231923 0.000000 1.439564 2.833635 1.417674 0.000000 3.748228 4.395585 1.418721 2.413667 0.000000 2.420160 3.795054 2.479737 1.407851 2.815769 0.000000 2.955716 3.212083 1.514654 2.564211 2.559018 3.870214 0.000000 4.235342 5.074903 2.473768 2.798804 1.412899 2.441031 3.864623 0.000000 3.721696 4.830056 2.866480 2.433950 2.447736 1.411754 4.381104 1.413601 0.000000 1.417891 1.245072 3.202766 2.473877 4.520133 3.468806 3.249433 5.143899 4.720240 0.000000 2.389008 2.472456 4.545270 3.754241 5.912656 4.640244 4.387484 6.526878 5.991629 1.512281 0.000000 4.641802 5.057146 2.168243 3.409025 1.096470 3.912224 2.752282 2.175683 3.439263 5.294259 6.672339 0.000000 2.603892 4.071755 3.456246 2.163679 3.909827 1.094488 4.727608 3.444239 2.191958 3.581644 4.503975 5.006261 0.000000 4.016357 4.220281 2.168630 3.461062 2.668016 4.639025 1.102790 4.074051 4.883885 4.345544 5.447808 2.411423 5.587510 0.000000 2.745787 3.432003 2.177243 2.807911 3.367291 4.167914 1.105532 4.568178 4.890985 3.109188 3.928271 3.646274 4.873478 1.789386 0.000000 3.155531 2.571661 2.166466 2.978210 3.197622 4.288455 1.105621 4.441656 4.885065 2.954293 4.108884 3.371871 5.063646 1.789242 1.780832 0.000000 5.330519 6.077617 3.459348 3.894152 2.176572 3.436016 4.734847 1.095385 2.180182 6.219051 7.616926 2.501579 4.357081 4.753939 5.492062 5.308850 0.000000 4.594215 5.708318 3.961546 3.427720 3.443541 2.175998 5.476160 2.184160 1.095073 5.585411 6.784790 4.347935 2.529727 5.959154 5.964764 5.960620 2.520055 0.000000 2.638859 3.185378 4.650488 4.020676 6.057321 5.034770 4.278769 6.789630 6.359360 2.157602 1.103688 6.740387 4.986338 5.258914 3.571311 4.157693 7.878100 7.206668 0.000000 3.340128 2.636864 5.266735 4.598972 6.621380 5.502078 4.953007 7.292292 6.812848 2.149299 1.099156 7.312594 5.379030 5.972760 4.573770 4.450611 8.364499 7.606801 1.803865 0.000000 2.649644 3.173125 5.064282 4.019954 6.358638 4.610078 5.169402 6.764816 6.014269 2.155529 1.103777 7.226845 4.218316 6.252122 4.713612 5.004140 7.850613 6.670649 1.776212 1.802356 0.000000 2.1877429 0.7582136 0.6319636 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= 129 129 129 129 129 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 3741 NPrTT= 19176 LenC2= 3580 LenP2D= 12701. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 7.44D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -498.491356958727 -498.445973713532 0.045383245195 -498.640581984213 -0.194608270681 -498.637285027805 0.003296956408 -498.726688434557 -0.089403406752 -498.758469812131 -0.031781377574 -498.758727650270 -0.000257838139 -498.758800468409 -0.000072818139 -498.758802839691 -0.000002371281 -498.758760456973 0.000042382718 -498.758760239400 0.000000217573 -498.758760609377 -0.000000369977 -498.758760630441 -0.000000021064 -498.758760651520 -0.000000021079 -498.758760652283 -0.000000000762 -498.758760652323 -0.000000000040 -498.758760652332 -0.000000000009 -498.758760652 17 4.970287875874e+02 -2.348603267959e+03 7.603980929012e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37452482. IVT= 71632 IEndB= 71632 NGot= 2818572288 MDV= 2782243787 LenX= 2782243787 LenY= 2782226446 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.43339040e-01 -2.28197077e-01 -5.26935504e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.036004135 -0.003394388 -0.009856678 -0.017480462 0.003272091 0.027348467 0.002409703 -0.019876847 -0.000121168 -0.048263994 0.010608800 0.005680642 -0.008639140 0.002870198 0.001304283 0.003008412 0.010387451 -0.002998856 0.003169894 -0.007116469 -0.002930542 -0.012329775 0.000821438 0.004029955 -0.004718748 0.009306087 -0.000617414 0.031634383 -0.002559724 -0.016676656 0.002864769 0.000332911 0.003377319 -0.000403101 -0.006444458 0.000737419 0.005090839 0.003993713 -0.001834533 -0.003657325 -0.002796008 0.002072901 0.006660473 -0.001493007 -0.003611711 0.007205596 -0.002908687 0.003951216 -0.006332095 0.000536008 0.001909372 -0.002337455 0.005806372 -0.000055580 0.001973541 -0.003634272 -0.007381015 0.002094182 0.000563760 0.003671859 0.002046165 0.001725033 -0.007999279 0.048263994 0.011055524 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -498.770681977728 -498.770709259464 -0.000027281736 -498.770708278422 0.000000981042 -498.770674496182 0.000033782241 -498.770674191788 0.000000304393 -498.770674686830 -0.000000495042 -498.770674725619 -0.000000038789 -498.770674729125 -0.000000003506 -498.770674729354 -0.000000000229 -498.770674729378 -0.000000000024 -498.770674729 10 4.963098329361e+02 -2.326549241629e+03 7.498739242480e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37452482. IVT= 71632 IEndB= 71632 NGot= 2818572288 MDV= 2782243787 LenX= 2782243787 LenY= 2782226446 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= 8515 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 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 -18.812344 -18.768388 -10.039068 -9.965713 -9.923742 -9.913709 -9.911763 -9.910620 -9.908930 -9.908622 -9.892243 -1.013975 -0.943144 -0.783603 -0.708001 -0.702545 -0.669030 -0.624378 -0.572962 -0.547653 -0.506334 -0.449298 -0.441134 -0.433746 -0.414704 -0.406493 -0.393789 -0.376362 -0.371239 -0.366652 -0.349073 -0.346444 -0.336342 -0.316753 -0.311380 -0.305026 -0.269739 -0.237182 -0.224782 -0.216431 -0.055575 -0.038670 -0.036467 0.058580 0.088897 0.097851 0.108276 0.119820 0.131294 0.133576 0.137471 0.141735 0.151655 0.162793 0.168946 0.174733 0.179931 0.192112 0.210698 0.223407 0.235764 0.250479 0.258118 0.268861 0.277114 0.283294 0.288106 0.296848 0.323759 0.350790 0.354188 0.363539 0.368019 0.373455 0.381924 0.388435 0.398051 0.406262 0.421380 0.424857 0.443355 0.455130 0.476501 0.503714 0.515595 0.521837 0.562315 0.612315 0.614182 0.628878 0.637996 0.669574 0.697433 0.706262 0.728092 0.782696 0.834886 0.858382 0.878345 0.904374 0.913246 0.943877 0.952217 0.981818 1.005057 1.037896 1.047935 1.075004 1.093203 1.122186 1.145178 1.168615 1.197082 1.268619 1.277682 1.309346 1.455232 1.661706 1.733899 22.288787 22.367683 22.527642 22.573458 22.603003 22.624690 22.651667 22.672027 22.775468 41.524963 41.536774 29.115263 29.116756 15.958397 15.956081 15.955524 15.954874 15.954522 15.956209 15.955448 15.955823 15.955707 2.501538 2.810074 1.548794 1.575418 1.560800 1.638075 1.517234 1.737676 1.444004 1.599655 1.436427 1.367558 1.352606 1.840491 1.331425 1.349940 1.104378 1.257701 1.276865 1.376975 1.391065 1.722906 1.200828 1.508650 1.569237 2.286934 2.254968 1.287686 1.470402 2.115572 1.441620 1.638455 2.056216 1.649953 1.383901 1.216118 1.599306 1.126400 1.181163 1.210343 1.170697 1.169024 1.055637 1.092817 1.193751 1.507861 2.164520 1.117097 1.074080 1.232350 1.210840 1.220327 1.459989 1.805754 1.340576 1.387413 1.352457 1.317667 2.127117 1.630452 2.023782 1.857715 2.250743 1.715410 1.913766 1.739387 1.896296 2.003527 1.581708 1.892502 2.057160 2.139418 2.229004 2.355765 1.836537 2.328460 2.621949 2.155104 2.479529 2.752249 2.240649 2.424792 2.717089 2.540149 2.489545 2.638623 3.015648 2.816553 2.888429 2.984939 3.009714 2.860626 2.834480 2.930281 2.865395 2.567587 2.740852 2.733405 2.651260 2.628305 2.866091 2.598592 2.663303 2.786659 2.723454 2.884620 5.151815 5.355876 57.408358 57.405511 57.407944 57.406072 57.387419 57.401514 57.394302 57.389633 57.382705 105.843331 105.845275 4.963098329361D+02 PT1089.600S 2017-04-16T23:49:29.000+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 O O C C C C C C C C C H H H H H H H H H H -0.260039 -0.188626 0.352502 0.239833 -0.407418 -0.340967 -0.819790 -0.235146 -0.220537 0.223872 -0.755801 0.242355 0.242813 0.228300 0.237897 0.247226 0.232313 0.233265 0.249042 0.249372 0.249531 0.00000 -9.91371 -9.91176 -9.91062 -9.90893 -9.90862 -9.89224 -1.01398 -0.94314 -0.78360 -0.70800 -0.70254 -0.66903 -0.62438 -0.57296 -0.54765 -0.50633 -0.44930 -0.44113 -0.43375 -0.41470 -0.40649 -0.39379 -0.37636 -0.37124 -0.36665 -0.34907 -0.34644 -0.33634 -0.31675 -0.31138 -0.30503 -0.26974 -0.23718 -0.22478 -0.21643 -0.05557 -0.03867 -0.03647 0.05858 0.08890 0.09785 0.10828 0.11982 0.13129 0.13358 0.13747 0.14174 0.15165 0.16279 0.16895 0.17473 0.17993 0.19211 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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 -18.81234 -18.76839 -10.03907 -9.96571 -9.92374 -9.91371 -9.91176 -9.91062 -9.90893 -9.90862 -9.89224 -1.01398 -0.94314 -0.78360 -0.70800 -0.70254 -0.66903 -0.62438 -0.57296 -0.54765 -0.50633 -0.44930 -0.44113 -0.43375 -0.41470 -0.40649 -0.39379 -0.37636 -0.37124 -0.36665 -0.34907 -0.34644 -0.33634 -0.31675 -0.31138 -0.30503 -0.26974 -0.23718 -0.22478 -0.21643 -0.05557 -0.03867 -0.03647 0.05858 0.08890 0.09785 0.10828 0.11982 0.13129 0.13358 0.13747 0.14174 0.15165 0.16279 0.16895 0.17473 0.17993 0.19211 0.21070 0.22341 0.23576 0.25048 0.25812 0.26886 0.27711 0.28329 0.28811 0.29685 0.32376 0.35079 0.35419 0.36354 0.36802 0.37346 0.38192 0.38843 0.39805 0.40626 0.42138 0.42486 0.44336 0.45513 0.47650 0.50371 0.51559 0.52184 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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 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 C 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 H 1S|2S|13 H 1S|2S|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 1.13236 0.85932 0.94595 0.90585 0.98696 1.26615 1.17769 0.17426 0.47043 0.38049 1.13254 0.85913 0.97809 0.85806 1.30857 1.00820 1.05758 0.41742 0.36918 0.22686 1.17440 0.81397 0.75858 0.38112 0.91008 0.89460 0.77450 -0.10465 -0.12493 0.18345 1.17444 0.81389 0.76929 0.35745 0.73043 0.95784 0.84144 -0.02239 -0.06047 0.17905 1.17441 0.81407 0.75389 0.54382 0.90396 0.93031 0.77391 0.07617 0.16409 0.24698 1.17437 0.81408 0.75403 0.53431 0.91953 0.91895 0.78272 0.06612 0.14274 0.24547 1.17417 0.81431 0.72173 0.73637 0.92677 0.87547 0.93620 0.22551 0.16941 0.23224 1.17441 0.81417 0.75558 0.52413 0.93247 0.90496 0.76766 0.14846 -0.02062 0.23276 1.17441 0.81418 0.75531 0.52280 0.90572 0.92999 0.77005 0.01842 0.09763 0.22846 1.17472 0.81401 0.81412 0.24067 0.86512 0.71746 0.82994 0.08217 0.14576 0.07036 1.17417 0.81433 0.72743 0.71154 0.86816 0.93948 0.93791 0.14947 0.21485 0.20767 0.51585 0.25126 0.51191 0.24078 0.51125 0.26411 0.50760 0.26270 0.50473 0.22563 0.51568 0.25623 0.51546 0.25328 0.50278 0.24652 0.50540 0.24713 0.50265 0.24546 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O C C C C C C C C C H H H H H H H H H H -0.299454 -0.215639 0.338882 0.259027 -0.381593 -0.352333 -0.812188 -0.233981 -0.216968 0.245663 -0.745004 0.232890 0.247307 0.224642 0.229699 0.269637 0.228097 0.231256 0.250701 0.247472 0.251889 0.00000 7.21983275e-02 -2.40673860e-02 -6.22079672e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1835 -0.0612 -1.5812 1.5930 -52.7888 -57.4216 -72.7245 0.4600 -5.7329 -0.4009 8.1895 3.5567 -11.7462 0.4600 -5.7329 -0.4009 6.7576 16.9334 -8.3371 -8.2321 9.2006 -5.8481 -4.2464 2.9715 -2.5762 3.9143 -1497.7462 -539.9355 -209.2661 38.8182 -39.6262 40.9151 22.1695 -8.2665 38.1394 -353.6834 -347.9211 -131.8971 10.2868 -2.8218 15.6131 0 -498.7706747 8.283E-9 5.934E-5 6.0887057,2.64431,-8.7330157,0.341981,-4.2623054,-0.2980233 C01 [X(C9H10O2)] 0.0721983 -0.0240674 -0.6220797 @ 0.000245337 0.000033303 -0.000130300 0.000029340 0.000020475 -0.000035704 0.000031166 0.000076958 -0.000027379 -0.000297287 -0.000056368 0.000108058 0.000015360 -0.000044737 0.000012253 0.000057099 -0.000009398 -0.000004334 0.000024188 0.000001119 0.000005911 -0.000006952 0.000024973 -0.000002659 -0.000016467 0.000012023 0.000000312 -0.000062482 -0.000073569 0.000084087 0.000007852 0.000025366 -0.000049650 -0.000008961 0.000017888 -0.000002705 -0.000011907 0.000009529 -0.000000977 -0.000008875 -0.000009635 -0.000011151 -0.000010976 -0.000003535 0.000000405 -0.000018271 -0.000008418 0.000001479 -0.000001652 0.000006903 0.000002429 0.000005683 0.000004699 -0.000002120 0.000003283 -0.000011017 0.000017889 0.000008482 -0.000009754 0.000014994 0.000016042 -0.000006807 0.000019162 140.0951 AuxInfo=1/0/N:7,11,8,9,5,6,3,10,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1/rA:21OO1C3C3C3C3CC3C3C3CHHHHHHHHHH/rB:;;s1s3;s3;s4;s3;s5;s6s8;s1s2;s10;s5;s6;s7;s7;s7;s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000010778 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H10O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 140.0951 0 1 AuxInfo=1/0/N:7,11,8,9,5,6,3,10,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1/rA:21OO1C3C3C3C3CC3C3C3CHHHHHHHHHH/rB:;;s1s3;s3;s4;s3;s5;s6s8;s1s2;s10;s5;s6;s7;s7;s7;s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31129.inp" -scrdir="/scratch/" chk=000010778-Freq.chk nprocshared=8 mem=31GB #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 000010778 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000296 0.000068 0.151093 0.037683 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.662828e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 581.5948436006 130 304 130 40 40 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 21 21 21 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 0 140.0951 AuxInfo=1/0/N:7,11,8,9,5,6,3,10,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1/rA:21OO1C3C3C3C3CC3C3C3CHHHHHHHHHH/rB:;;s1s3;s3;s4;s3;s5;s6s8;s1s2;s10;s5;s6;s7;s7;s7;s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.348555 0.000000 2.483375 3.231923 0.000000 1.439564 2.833635 1.417673 0.000000 3.748228 4.395585 1.418721 2.413667 0.000000 2.420160 3.795054 2.479737 1.407850 2.815769 0.000000 2.955716 3.212083 1.514655 2.564211 2.559018 3.870214 0.000000 4.235342 5.074904 2.473768 2.798804 1.412899 2.441031 3.864624 0.000000 3.721696 4.830055 2.866479 2.433950 2.447736 1.411754 4.381105 1.413601 0.000000 1.417890 1.245072 3.202765 2.473876 4.520133 3.468806 3.249432 5.143900 4.720240 0.000000 2.389007 2.472455 4.545269 3.754240 5.912656 4.640244 4.387484 6.526878 5.991629 1.512281 0.000000 4.641802 5.057146 2.168243 3.409026 1.096470 3.912223 2.752282 2.175683 3.439263 5.294259 6.672339 0.000000 2.603893 4.071755 3.456246 2.163679 3.909826 1.094488 4.727609 3.444239 2.191958 3.581644 4.503975 5.006261 0.000000 4.016357 4.220282 2.168631 3.461062 2.668017 4.639025 1.102790 4.074052 4.883885 4.345544 5.447807 2.411423 5.587510 0.000000 2.745787 3.432004 2.177243 2.807911 3.367291 4.167914 1.105532 4.568178 4.890985 3.109188 3.928271 3.646274 4.873478 1.789386 0.000000 3.155531 2.571661 2.166465 2.978210 3.197622 4.288454 1.105621 4.441656 4.885064 2.954293 4.108884 3.371870 5.063645 1.789242 1.780832 0.000000 5.330519 6.077617 3.459348 3.894152 2.176572 3.436016 4.734848 1.095384 2.180182 6.219051 7.616925 2.501578 4.357081 4.753939 5.492061 5.308849 0.000000 4.594215 5.708318 3.961546 3.427720 3.443540 2.175998 5.476161 2.184159 1.095073 5.585411 6.784790 4.347934 2.529727 5.959154 5.964764 5.960619 2.520055 0.000000 2.638860 3.185377 4.650487 4.020676 6.057321 5.034770 4.278769 6.789631 6.359360 2.157602 1.103689 6.740387 4.986338 5.258914 3.571311 4.157693 7.878101 7.206669 0.000000 3.340127 2.636864 5.266735 4.598972 6.621380 5.502078 4.953007 7.292293 6.812848 2.149300 1.099156 7.312594 5.379030 5.972760 4.573771 4.450612 8.364499 7.606801 1.803865 0.000000 2.649644 3.173124 5.064281 4.019953 6.358638 4.610078 5.169402 6.764816 6.014269 2.155530 1.103778 7.226845 4.218316 6.252123 4.713612 5.004141 7.850613 6.670650 1.776213 1.802357 0.000000 C9H10O2 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 0 140.0951 AuxInfo=1/0/N:7,11,8,9,5,6,3,10,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1/rA:21OO1C3C3C3C3CC3C3C3CHHHHHHHHHH/rB:;;s1s3;s3;s4;s3;s5;s6s8;s1s2;s10;s5;s6;s7;s7;s7;s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 2.1877434 0.7582136 0.6319636 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= 3741 NPrTT= 19176 LenC2= 3580 LenP2D= 12701. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 7.44D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -498.518255384466 -498.447959756773 0.070295627694 -498.644215747926 -0.196255991154 -498.652500677211 -0.008284929285 -498.763604986099 -0.111104308888 -498.770205902075 -0.006600915976 -498.770526450701 -0.000320548625 -498.770628186285 -0.000101735584 -498.770636162796 -0.000007976511 -498.770704956261 -0.000068793465 -498.770704795500 0.000000160761 -498.770705191320 -0.000000395821 -498.770705248659 -0.000000057339 -498.770705288355 -0.000000039696 -498.770705289126 -0.000000000771 -498.770705289160 -0.000000000033 -498.770705289177 -0.000000000018 -498.770705289173 0.000000000005 -498.770705289 18 4.963097191454e+02 -2.326549215686e+03 7.498739476512e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37452178. IVT= 71328 IEndB= 71328 NGot= 4160749568 MDV= 4124421371 LenX= 4124421371 LenY= 4124404030 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= 8515 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 4160749224 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37387146. 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 5.45D-15 1.52D-09 XBig12= 2.05D+02 7.15D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 5.45D-15 1.52D-09 XBig12= 5.22D+01 1.93D+00. 63 vectors produced by pass 2 Test12= 5.45D-15 1.52D-09 XBig12= 2.25D-01 5.34D-02. 63 vectors produced by pass 3 Test12= 5.45D-15 1.52D-09 XBig12= 5.66D-05 9.24D-04. 40 vectors produced by pass 4 Test12= 5.45D-15 1.52D-09 XBig12= 7.44D-09 1.19D-05. 3 vectors produced by pass 5 Test12= 5.45D-15 1.52D-09 XBig12= 1.13D-12 1.30D-07. 1 vectors produced by pass 6 Test12= 5.45D-15 1.52D-09 XBig12= 5.00D-16 2.92D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 296 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 131.940 -3.200 103.579 6.664 1.933 62.227 219.824 -4.573 199.473 16.640 14.094 118.766 (Enter /mnt/data/applications/G09/g09/l716.exe) PT464.600S 2017-04-16T23:50:43.000+02:00 -18.81234 -18.76839 -10.03907 -9.96572 -9.92375 -9.91371 -9.91176 -9.91062 -9.90893 -9.90862 -9.89225 -1.01397 -0.94314 -0.78361 -0.70800 -0.70255 -0.66903 -0.62438 -0.57296 -0.54765 -0.50634 -0.44930 -0.44114 -0.43374 -0.41470 -0.40649 -0.39379 -0.37637 -0.37124 -0.36665 -0.34908 -0.34645 -0.33634 -0.31676 -0.31138 -0.30503 -0.26974 -0.23718 -0.22478 -0.21643 -0.05557 -0.03867 -0.03646 0.05858 0.08889 0.09785 0.10827 0.11981 0.13130 0.13358 0.13748 0.14173 0.15163 0.16279 0.16895 0.17473 0.17993 0.19211 0.21071 0.22342 0.23576 0.25049 0.25812 0.26885 0.27712 0.28324 0.28811 0.29681 0.32379 0.35079 0.35421 0.36353 0.36801 0.37342 0.38193 0.38838 0.39807 0.40619 0.42134 0.42485 0.44337 0.45514 0.47651 0.50371 0.51558 0.52186 0.56233 0.61231 0.61418 0.62888 0.63802 0.66960 0.69741 0.70628 0.72810 0.78269 0.83489 0.85839 0.87836 0.90438 0.91325 0.94388 0.95223 0.98180 1.00509 1.03788 1.04793 1.07499 1.09320 1.12216 1.14518 1.16862 1.19709 1.26861 1.27767 1.30935 1.45522 1.66170 1.73389 22.28878 22.36768 22.52764 22.57346 22.60301 22.62469 22.65167 22.67202 22.77547 41.52497 41.53678 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 O O C C C C C C C C C H H H H H H H H H H -0.299454 -0.215599 0.338791 0.259098 -0.381554 -0.352387 -0.812234 -0.234025 -0.216924 0.245671 -0.745074 0.232891 0.247307 0.224657 0.229723 0.269693 0.228122 0.231230 0.250714 0.247468 0.251888 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O C C C C C C C C C -0.299454 -0.215599 0.338791 0.259098 -0.148664 -0.105080 -0.088161 -0.005904 0.014306 0.245671 0.004997 0.00000 -7.36720666e-02 -9.17023827e-02 -6.15599324e-01 1.31939514e+02 -3.19963454e+00 1.03578726e+02 6.66413516e+00 1.93281901e+00 6.22269398e+01 -6.9560 -0.0005 0.0003 0.0009 10.7323 11.1519 30.9994 60.0993 85.3564 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.1491 60.0186 85.3082 101.6281 154.8887 192.1176 276.5323 280.4873 317.2599 420.5584 447.6039 504.6992 519.4411 553.4990 568.8915 645.1306 701.6696 729.6095 769.3494 800.6741 862.4476 875.8188 944.6944 983.4677 986.4753 990.0526 1038.8121 1040.7277 1050.4516 1097.3184 1156.3942 1170.2086 1182.8319 1223.8346 1280.0192 1378.1584 1381.5791 1396.9335 1432.3518 1452.3056 1452.7457 1465.4646 1477.6922 1486.0994 1588.6411 1618.6887 1673.6819 2982.2187 3008.7366 3064.3049 3091.4309 3096.3042 3125.6623 3139.7708 3144.8387 3155.7118 3171.5721 1.2266 4.8661 2.4854 4.4382 1.3216 2.1765 3.8127 3.6836 3.6897 3.5389 2.9580 4.8238 3.7065 4.0725 4.1340 5.3615 4.3019 2.1837 1.8433 3.9454 1.5531 3.7066 1.3882 1.3215 1.6175 1.9768 1.6759 1.9748 1.5343 2.4504 2.1358 1.0765 3.1548 2.6214 1.4783 7.1849 1.2450 1.2389 2.1997 1.0580 1.0499 1.0772 2.2856 1.1939 6.0602 7.2670 9.8721 1.0365 1.0367 1.0977 1.0995 1.0973 1.0866 1.0895 1.1012 1.0945 1.1003 0.0007 0.0103 0.0107 0.0270 0.0187 0.0473 0.1718 0.1707 0.2188 0.3688 0.3492 0.7239 0.5892 0.7351 0.7883 1.3147 1.2479 0.6849 0.6428 1.4902 0.6806 1.6751 0.7300 0.7530 0.9274 1.1416 1.0656 1.2602 0.9975 1.7384 1.6827 0.8686 2.6006 2.3133 1.4271 8.0402 1.4002 1.4244 2.6590 1.3148 1.3055 1.3630 2.9404 1.5535 9.0114 11.2185 16.2931 5.4315 5.5294 6.0727 6.1908 6.1981 6.2549 6.3279 6.4167 6.4218 6.5207 2.2993 0.4450 2.4962 2.7838 2.0204 3.1918 2.6548 1.9982 1.9036 1.4776 7.4621 9.1996 0.9732 5.9635 1.6389 3.7654 2.9912 20.6640 49.2909 32.0614 6.9189 39.0767 3.4409 0.0434 0.2461 72.0285 10.9113 6.8777 7.8215 113.5694 229.9563 3.2656 190.8863 6.5661 0.9962 1.4561 59.9097 13.7214 5.6949 28.1134 20.5279 19.6030 27.5621 36.2820 8.0199 0.7339 164.1606 21.6686 1.9016 10.6428 19.7694 6.0959 4.9588 11.4373 10.2937 25.3342 14.5282 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.01 -0.01 -0.01 0.06 -0.03 0.01 0.01 0.02 0.00 0.01 0.00 0.01 -0.01 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