Gaussian 09 GINC-KIMIK2020 CBGUSER 000074468 EM64L-G09RevD.01 6-Jun-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 222.1772999999999 0 1 AuxInfo=1/0/N:9,18,16,17,12,11,13,14,10,8,15,7,5,6,4,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:31O1NC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s4;s3s5;s3;s4;s2;s5;s8;s10s11;s7;s7;s1s6;s13;s14;s16s17;s8;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5129.inp" -scrdir="/scratch/" chk=000074468.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000074468 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 13 13 14 14 15 16 16 17 17 18 15 3 4 9 6 7 5 8 6 10 15 13 14 11 19 20 21 22 12 23 12 24 25 16 26 17 27 28 18 29 18 30 31 1.2433 1.3691 1.3767 1.4496 1.3759 1.4483 1.3966 1.3994 1.423 1.409 1.4375 1.392 1.392 1.3978 1.0845 1.093 1.0919 1.0921 1.3996 1.0859 1.3935 1.087 1.0868 1.3949 1.0873 1.3949 1.0873 1.1027 1.3949 1.086 1.3948 1.086 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 3 3 4 2 2 6 2 2 5 4 4 6 3 3 5 3 3 13 4 4 11 2 2 2 20 20 21 5 5 12 8 8 12 10 10 11 7 7 16 7 7 17 1 1 6 13 13 18 14 14 18 16 16 17 2 2 2 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 4 9 9 6 7 7 5 8 8 6 10 10 5 15 15 13 14 14 11 19 19 20 21 22 21 22 22 12 23 23 12 24 24 11 25 25 16 26 26 17 27 27 6 28 28 18 29 29 18 30 30 17 31 31 110.181 125.3379 124.4809 107.9258 122.611 129.4631 107.1099 130.2276 122.6625 107.0637 118.7657 134.1706 107.7195 124.9359 127.3446 119.8386 119.7582 120.4032 117.5496 122.1814 120.2683 107.9695 110.0871 109.8498 110.5842 110.3871 107.9675 119.2006 121.4142 119.3852 121.0381 119.4144 119.5474 120.7835 119.5279 119.6886 119.8051 121.0489 119.1459 119.7999 121.0529 119.1472 123.7471 119.1881 117.0648 119.9874 120.0142 119.9984 119.9964 120.0055 119.9981 120.008 119.9961 119.9959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 4 4 9 9 3 3 9 9 3 3 3 4 4 4 2 2 7 7 2 2 6 6 2 2 8 8 2 2 5 5 4 4 10 10 4 4 6 6 3 3 5 5 3 3 14 14 3 3 13 13 4 4 19 19 5 5 23 23 8 8 24 24 7 7 26 26 7 7 27 27 13 13 29 29 14 14 30 30 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 3 3 3 3 4 4 4 4 9 9 9 9 9 9 6 6 6 6 7 7 7 7 5 5 5 5 8 8 8 8 6 6 6 6 10 10 10 10 15 15 15 15 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 6 7 6 7 5 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 175 186 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 31 31 31 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= 9045 NPrTT= 46777 LenC2= 8235 LenP2D= 27620. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 5.52D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00117 0.00510 0.01005 0.01610 0.01871 0.01938 0.01984 0.02023 0.02041 0.02065 0.02081 0.02106 0.02125 0.02131 0.02143 0.02152 0.02156 0.02157 0.02158 0.02163 0.02169 0.02197 0.02205 0.02629 0.03203 0.06710 0.07378 0.07558 0.13556 0.15836 0.15983 0.15995 0.15999 0.16001 0.16001 0.16012 0.16017 0.16030 0.16222 0.16703 0.17273 0.21978 0.21999 0.22008 0.22049 0.22549 0.23392 0.23627 0.24581 0.24808 0.25053 0.26100 0.26865 0.28074 0.33504 0.34404 0.34612 0.34912 0.35132 0.35164 0.35176 0.35242 0.35272 0.35279 0.35287 0.35401 0.35649 0.38469 0.39057 0.39389 0.39866 0.40255 0.41762 0.42260 0.42727 0.43777 0.44886 0.45657 0.45919 0.46441 0.46520 0.46703 0.46939 0.47610 0.50746 0.50933 0.83552 RFO step: Lambda=-5.13635432D-09. 1 2 0.00020165 0.00000003 0.00000024 0.00000024 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 2.40256 2.65082 2.66901 2.77291 2.68587 2.79389 2.70719 2.66615 2.75031 2.67822 2.75092 2.68912 2.69057 2.66686 2.06934 2.08950 2.07807 2.08721 2.66500 2.06562 2.69324 2.07058 2.07037 2.66701 2.06936 2.66615 2.07133 2.11089 2.67238 2.06992 2.67335 2.07011 2.07003 1.90471 2.22604 2.14695 1.89669 2.14321 2.24328 1.88548 2.25911 2.13857 1.86653 2.08632 2.33029 1.87135 2.19616 2.21298 2.09494 2.11796 2.07003 2.04308 2.13154 2.10852 1.94081 1.91758 1.91417 1.89909 1.89596 1.89551 2.06475 2.08909 2.12934 2.11578 2.08324 2.08416 2.11783 2.08713 2.07822 2.10513 2.08168 2.09606 2.10603 2.08676 2.08969 2.17168 2.09491 2.01643 2.09929 2.08790 2.09599 2.09822 2.08904 2.09585 2.08767 2.09782 2.09769 -0.00004 -3.14106 -3.03084 0.11132 -0.00225 -3.13760 3.03461 -0.10074 -1.95791 0.14562 2.22790 1.30857 -2.87108 -0.78880 0.00227 -3.06475 -3.13994 0.07622 -2.27222 0.89378 0.87007 -2.24711 0.00359 3.13652 3.13946 -0.01079 3.14051 -0.01155 0.00596 3.13708 -0.00359 3.06250 -3.13480 -0.06871 0.00867 -3.13710 3.13884 -0.00693 -3.12378 0.03713 0.10679 -3.01548 -3.11848 0.05047 -0.00063 -3.11487 3.11916 0.01801 0.00164 -3.09951 0.00058 3.13828 -3.13069 0.00701 -0.00242 3.13896 -3.13974 0.00164 -0.00231 3.13949 -3.14001 0.00179 -0.00110 -3.13813 3.11292 -0.02411 -0.00093 -3.12966 3.10015 -0.02858 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-0.00047 -0.00044 0.00012 0.00018 -0.00001 0.00005 -0.00026 -0.00016 -0.00011 0.00000 0.00020 0.00012 0.00011 0.00003 -0.00013 -0.00007 -0.00002 0.00004 -0.00020 -0.00026 -0.00010 -0.00015 -0.00004 0.00004 -0.00015 -0.00007 -0.00009 -0.00005 -0.00002 0.00001 0.00005 0.00005 -0.00005 -0.00005 -0.00008 -0.00006 0.00003 0.00004 0.00002 0.00003 -0.00004 -0.00003 0.00004 0.00003 -0.00004 -0.00005 -0.00003 -0.00002 -0.00004 -0.00002 0.00004 0.00003 0.00004 0.00003 0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00003 -0.00001 -0.00001 0.00000 2.40255 2.65083 2.66898 2.77291 2.68587 2.79387 2.70723 2.66613 2.75032 2.67820 2.75093 2.68914 2.69057 2.66687 2.06934 2.08952 2.07806 2.08723 2.66502 2.06562 2.69322 2.07058 2.07037 2.66700 2.06936 2.66615 2.07133 2.11089 2.67239 2.06992 2.67334 2.07011 2.07003 1.90472 2.22611 2.14687 1.89669 2.14327 2.24323 1.88549 2.25908 2.13860 1.86651 2.08629 2.33034 1.87136 2.19618 2.21295 2.09493 2.11797 2.07003 2.04308 2.13151 2.10855 1.94080 1.91756 1.91416 1.89911 1.89594 1.89554 2.06476 2.08910 2.12932 2.11576 2.08325 2.08417 2.11784 2.08710 2.07824 2.10513 2.08166 2.09608 2.10603 2.08674 2.08971 2.17167 2.09492 2.01643 2.09929 2.08790 2.09599 2.09823 2.08902 2.09586 2.08767 2.09782 2.09769 -0.00004 -3.14093 -3.03078 0.11152 -0.00238 -3.13763 3.03443 -0.10082 -1.95846 0.14509 2.22739 1.30810 -2.87154 -0.78924 0.00239 -3.06457 -3.13995 0.07627 -2.27248 0.89363 0.86996 -2.24712 0.00379 3.13664 3.13958 -0.01076 3.14038 -0.01162 0.00594 3.13712 -0.00379 3.06225 -3.13490 -0.06886 0.00863 -3.13706 3.13869 -0.00700 -3.12386 0.03708 0.10677 -3.01547 -3.11843 0.05052 -0.00068 -3.11492 3.11908 0.01795 0.00166 -3.09947 0.00060 3.13830 -3.13073 0.00698 -0.00238 3.13899 -3.13978 0.00159 -0.00234 3.13947 -3.14004 0.00177 -0.00106 -3.13810 3.11296 -0.02408 -0.00091 -3.12966 3.10015 -0.02860 0.00182 3.14095 3.13885 -0.00521 -0.00084 -3.13997 3.12785 -0.01128 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.001177 0.000202 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.041083e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 13 13 14 14 15 16 16 17 17 18 15 3 4 9 6 7 5 8 6 10 15 13 14 11 19 20 21 22 12 23 12 24 25 16 26 17 27 28 18 29 18 30 31 1.2714 1.4028 1.4124 1.4674 1.4213 1.4785 1.4326 1.4109 1.4554 1.4173 1.4557 1.423 1.4238 1.4112 1.095 1.1057 1.0997 1.1045 1.4103 1.0931 1.4252 1.0957 1.0956 1.4113 1.0951 1.4109 1.0961 1.117 1.4142 1.0954 1.4147 1.0955 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 3 3 4 2 2 6 2 2 5 4 4 6 3 3 5 3 3 13 4 4 11 2 2 2 20 20 21 5 5 12 8 8 12 10 10 11 7 7 16 7 7 17 1 1 6 13 13 18 14 14 18 16 16 17 2 2 2 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 4 9 9 6 7 7 5 8 8 6 10 10 5 15 15 13 14 14 11 19 19 20 21 22 21 22 22 12 23 23 12 24 24 11 25 25 16 26 26 17 27 27 6 28 28 18 29 29 18 30 30 17 31 31 109.1319 127.5426 123.0111 108.6725 122.7969 128.5305 108.0303 129.4376 122.5312 106.9442 119.5376 133.5157 107.2206 125.8309 126.7944 120.0313 121.3503 118.6039 117.0597 122.1284 120.8092 111.2 109.8692 109.6738 108.8097 108.6306 108.6048 118.3014 119.696 122.0022 121.225 119.3611 119.4135 121.3426 119.5839 119.0735 120.615 119.2713 120.0952 120.6668 119.5627 119.7302 124.428 120.0298 115.533 120.2803 119.628 120.0912 120.2194 119.6929 120.0836 119.6145 120.1963 120.189 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 4 4 9 9 3 3 9 9 3 3 3 4 4 4 2 2 7 7 2 2 6 6 2 2 8 8 2 2 5 5 4 4 10 10 4 4 6 6 3 3 5 5 3 3 14 14 3 3 13 13 4 4 19 19 5 5 23 23 8 8 24 24 7 7 26 26 7 7 27 27 13 13 29 29 14 14 30 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 3 3 3 3 4 4 4 4 9 9 9 9 9 9 6 6 6 6 7 7 7 7 5 5 5 5 8 8 8 8 6 6 6 6 10 10 10 10 15 15 15 15 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 6 7 6 7 5 8 5 8 20 21 22 20 21 22 5 15 5 15 13 14 13 14 6 10 6 10 11 19 11 19 3 15 3 15 12 23 12 23 1 28 1 28 16 26 16 26 17 27 17 27 12 24 12 24 11 25 11 25 10 25 10 25 18 29 18 29 18 30 18 30 17 31 17 31 16 31 16 -0.0025 -179.9695 -173.6545 6.3784 -0.1288 -179.7711 173.8703 -5.7721 -112.1801 8.3435 127.6494 74.9758 -164.5006 -45.1948 0.1301 -175.5974 -179.9053 4.3672 -130.1885 51.21 49.8514 -128.7501 0.2055 179.7096 179.8779 -0.6181 179.938 -0.662 0.3414 179.7414 -0.2059 175.4684 -179.6109 -3.9366 0.4966 -179.7428 179.8424 -0.397 -178.9793 2.1275 6.1188 -172.7743 -178.6756 2.8914 -0.036 -178.4689 178.7148 1.0321 0.0939 -177.5888 0.0331 179.81 -179.3752 0.4016 -0.1389 179.849 -179.8937 0.0942 -0.1325 179.8796 -179.9092 0.1028 -0.0629 -179.8016 178.3572 -1.3816 -0.0532 -179.3164 177.6256 -1.6376 0.1044 179.9642 179.8419 -0.2983 -0.0466 -179.9064 179.2136 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1772999999999 AuxInfo=1/0/N:9,18,16,17,12,11,13,14,10,8,15,7,5,6,4,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:31O1NC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s4;s3s5;s3;s4;s2;s5;s8;s10s11;s7;s7;s1s6;s13;s14;s16s17;s8;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.577658 0.000000 3.629983 1.369075 0.000000 4.318776 1.376681 2.251682 0.000000 2.992956 2.230973 2.260447 1.396648 0.000000 2.366001 2.219671 1.375876 2.267551 1.422965 0.000000 4.362786 2.471701 1.448331 3.633086 3.683605 2.554168 0.000000 5.437432 2.518345 3.621677 1.399419 2.453292 3.611893 4.946568 0.000000 5.989539 1.449637 2.504329 2.501268 3.633581 3.623600 2.988331 3.103727 0.000000 3.157683 3.557563 3.655214 2.414551 1.409036 2.608521 5.054311 2.830544 4.881324 0.000000 5.502423 3.722905 4.597204 2.391984 2.800389 4.194020 6.012701 1.397777 4.485820 2.428396 0.000000 4.543905 4.121461 4.612611 2.763948 2.422467 3.812510 6.059003 2.429901 5.208683 1.399564 1.393545 0.000000 4.977684 3.328480 2.457986 4.475813 4.534132 3.417452 1.392032 5.731215 3.626793 5.858209 6.803334 6.858680 0.000000 4.975564 3.326737 2.456935 4.473516 4.531892 3.415927 1.391972 5.728652 3.623718 5.855765 6.800572 6.855983 2.415901 0.000000 1.243317 3.608659 2.494922 3.668270 2.563755 1.437491 3.120183 4.956909 4.952338 3.279434 5.333970 4.655086 3.788678 3.787332 0.000000 6.025512 4.588749 3.736090 5.810397 5.882243 4.693910 2.411192 7.048441 4.649334 7.207523 8.163866 8.234272 1.394912 2.789845 4.860668 0.000000 6.023843 4.587394 3.735349 5.808567 5.880504 4.692806 2.411077 7.046283 4.646788 7.205543 8.161516 8.232011 2.789705 1.394914 4.859681 2.416101 0.000000 6.485376 5.102750 4.232355 6.372790 6.450598 5.215671 2.784024 7.621050 5.082780 7.794049 8.764086 8.841011 2.415922 2.415944 5.315646 1.394933 1.394828 0.000000 6.432688 2.869214 4.165827 2.179704 3.441010 4.443931 5.331372 1.084492 2.918023 3.914974 2.158254 3.410421 6.056460 6.051965 5.847144 7.296902 7.293071 7.842011 0.000000 6.395293 2.067265 2.978959 3.008872 4.105591 4.080468 3.323398 3.507725 1.092950 5.315017 4.854523 5.606873 4.188717 3.535856 5.359824 5.053448 4.526849 5.197057 3.241588 0.000000 6.280724 2.093087 2.689252 3.326809 4.278083 3.972940 2.679798 4.059699 1.091920 5.600396 5.419497 6.059890 2.958038 3.383859 5.150814 3.821565 4.159773 4.345160 3.889514 1.796106 0.000000 6.601908 2.090296 3.339944 2.654063 3.967177 4.271171 3.980800 2.774266 1.092123 5.034495 4.150062 5.091991 4.459161 4.709437 5.663807 5.505205 5.709686 6.055108 2.289068 1.794131 1.766564 0.000000 2.616156 4.412620 4.230342 3.410904 2.181647 2.968036 5.521095 3.916180 5.804070 1.085903 3.404903 2.151609 6.280584 6.278244 3.143926 7.580197 7.578293 8.151684 5.000510 6.228022 6.445258 6.040524 0.000000 6.537475 4.645527 5.622858 3.381754 3.887347 5.278651 7.014193 2.151219 5.206889 3.408021 1.086996 2.148845 7.782271 7.779005 6.415367 9.132256 9.129416 9.735870 2.478288 5.520755 6.163146 4.701794 4.292387 0.000000 5.067259 5.206640 5.644182 3.850720 3.407540 4.737720 7.083318 3.409262 6.285882 2.153871 2.150183 1.086789 7.866576 7.863711 5.397892 9.242225 9.239784 9.857068 4.299942 6.664006 7.140688 6.124956 2.468015 2.467862 0.000000 4.962096 3.392645 2.693124 4.363905 4.410139 3.459285 2.163640 5.539116 3.763596 5.643629 6.540882 6.586922 1.087319 3.406906 3.879721 2.146026 3.876939 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128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13249 0.85921 0.97277 0.85941 1.23833 1.18833 0.95487 0.34790 0.31231 0.36038 1.15911 0.83100 0.82770 0.68759 0.99475 0.98655 1.13940 0.07897 0.06517 0.41307 1.17425 0.81370 0.75847 0.34185 0.93716 0.86627 0.81944 -0.13442 0.05696 0.23522 1.17422 0.81378 0.76051 0.27481 0.84477 0.95484 0.84354 -0.03730 -0.03978 0.20500 1.17422 0.81374 0.75216 0.39223 0.93907 0.91328 0.81273 -0.10075 -0.12159 0.21349 1.17417 0.81378 0.74529 0.42166 0.90563 0.92512 0.85579 -0.13758 -0.03481 0.24391 1.17423 0.81379 0.75230 0.40560 0.91764 0.80133 0.93824 -0.12632 0.23861 -0.19613 1.17428 0.81409 0.74546 0.52088 0.91586 0.93851 0.79889 0.03556 0.18120 0.26124 1.17417 0.81434 0.73523 0.70871 0.95582 0.79768 0.97092 0.18412 0.09344 0.21158 1.17436 0.81398 0.75234 0.56464 0.91058 0.96759 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0.1250 -22.0350 69.8892 -0.8272 5.4551 -0.0924 0.4485 -29.0312 -4.5102 0.8413 0.0583 -4041.9516 -1510.6371 -333.1159 -11.3579 -0.5603 85.7056 3.4835 0.3541 -2.3521 -1017.7240 -823.4456 -293.6055 1.5738 0.9472 -11.2149 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1772999999999 AuxInfo=1/0/N:9,18,16,17,12,11,13,14,10,8,15,7,5,6,4,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:31O1NC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s4;s3s5;s3;s4;s2;s5;s8;s10s11;s7;s7;s1s6;s13;s14;s16s17;s8;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.699339 0.000000 3.726034 1.402755 0.000000 4.410582 1.412381 2.293733 0.000000 3.050748 2.302098 2.315836 1.432585 0.000000 2.414183 2.294439 1.421303 2.320729 1.455399 0.000000 4.465859 2.529882 1.478462 3.708353 3.765128 2.612266 0.000000 5.535252 2.552843 3.673634 1.410865 2.493322 3.675030 5.032148 0.000000 6.136142 1.467362 2.574760 2.531038 3.708526 3.722079 3.101624 3.113411 0.000000 3.193907 3.637722 3.718058 2.462272 1.417251 2.639564 5.140983 2.890344 4.959878 0.000000 5.581847 3.770135 4.653829 2.407009 2.823682 4.247982 6.101990 1.411242 4.509379 2.472032 0.000000 4.590285 4.185313 4.670052 2.792149 2.427473 3.848690 6.145419 2.471460 5.260786 1.410259 1.425199 0.000000 4.531076 3.672641 2.513307 4.718631 4.535305 3.232569 1.423021 6.064842 4.238053 5.805422 7.036765 6.927076 0.000000 5.592887 3.153906 2.530491 4.454090 4.754563 3.747742 1.423791 5.639009 3.254266 6.137260 6.821399 7.028975 2.447888 0.000000 1.271378 3.701216 2.561567 3.735763 2.602929 1.455724 3.195784 5.032626 5.078285 3.306885 5.396353 4.691896 3.350975 4.337900 0.000000 5.676441 4.890263 3.811329 6.045172 5.921765 4.592268 2.462190 7.368661 5.205591 7.196074 8.400642 8.325549 1.411322 2.823626 4.547645 0.000000 6.554845 4.513940 3.822799 5.841050 6.091141 4.968220 2.463096 7.022388 4.442011 7.466069 8.220989 8.410284 2.824895 1.410863 5.316597 2.445074 0.000000 6.595821 5.236215 4.327299 6.522683 6.588615 5.316612 2.849085 7.787877 5.295020 7.930550 8.927899 8.988467 2.450389 2.449691 5.408869 1.414162 1.414677 0.000000 6.541189 2.895069 4.218434 2.198395 3.492341 4.515879 5.417844 1.095046 2.909178 3.985336 2.184892 3.465742 6.513831 5.832657 5.932729 7.730152 7.165734 8.018813 0.000000 6.710173 2.132889 3.251883 2.963875 4.209319 4.335871 3.740180 3.286279 1.105715 5.372801 4.666497 5.538386 5.020040 3.539728 5.679471 5.896075 4.701391 5.768331 2.889925 0.000000 6.413402 2.111700 2.701521 3.412937 4.383454 4.050794 2.668963 4.166117 1.099669 5.727654 5.541420 6.189862 3.668706 2.643983 5.248128 4.424782 3.621269 4.409839 3.993052 1.793311 0.000000 6.654086 2.112902 3.315034 2.748369 4.030733 4.287951 3.950334 2.953318 1.104506 5.129821 4.313742 5.222808 4.901648 4.258776 5.686607 5.895516 5.372880 6.102083 2.545365 1.795228 1.790030 0.000000 2.600259 4.478654 4.267373 3.453163 2.176771 2.962782 5.574145 3.983363 5.874804 1.093079 3.472050 2.194885 6.061255 6.640088 3.124539 7.415887 7.895639 8.239407 5.078370 6.323092 6.549428 6.103983 0.000000 6.620932 4.699004 5.688818 3.405859 3.919181 5.341924 7.113778 2.169911 5.231293 3.454568 1.095704 2.183023 8.072277 7.764752 6.485057 9.423376 9.161243 9.914435 2.509391 5.277028 6.298888 4.899867 4.367902 0.000000 5.117473 5.280070 5.713800 3.887513 3.423918 4.784356 7.180968 3.451963 6.343382 2.171347 2.179224 1.095593 7.906336 8.084695 5.443330 9.308057 9.459725 10.012136 4.355454 6.591370 7.281417 6.260975 2.530561 2.495694 0.000000 4.033597 3.880551 2.718418 4.682384 4.298027 3.044217 2.178984 6.011876 4.631823 5.431152 6.837796 6.593081 1.095056 3.439816 3.003533 2.177360 3.919723 3.442336 6.568572 5.530593 4.214825 5.126464 5.585464 7.880633 7.508253 0.000000 5.918945 2.986683 2.751280 4.211919 4.697967 3.946104 2.183703 5.244999 2.943136 6.038382 6.451218 6.783319 3.442461 1.096101 4.718405 3.919197 2.173888 3.440260 5.342164 2.891873 2.566891 4.030333 6.638526 7.327146 7.837030 4.347569 0.000000 2.070172 4.115510 2.773273 4.480486 3.548942 2.183732 2.846709 5.851327 5.339256 4.397302 6.369863 5.763169 2.733288 3.893606 1.117032 3.717373 4.637490 4.569542 6.657226 5.940629 5.288766 6.052701 4.235682 7.464640 6.546497 2.537393 4.452476 0.000000 6.070301 5.795799 4.684453 6.875400 6.644496 5.299243 3.450741 8.201239 6.145030 7.842043 9.171768 9.014652 2.172582 3.918969 5.066672 1.095355 3.439549 2.180122 8.600762 6.903142 5.359926 6.741797 7.966438 10.201735 9.955510 2.502040 5.014524 4.192433 0.000000 7.474533 5.227639 4.701181 6.555814 6.910473 5.869207 3.452072 7.644721 4.972721 8.277042 8.879132 9.153063 3.920293 2.172952 6.252795 3.439477 1.095454 2.180586 7.687127 5.020119 4.159735 5.922329 8.744839 9.770126 10.205680 5.015160 2.497220 5.583719 4.347684 0.000000 7.541683 6.310466 5.422680 7.611723 7.679131 6.389755 3.944499 8.863308 6.280481 9.012846 10.017993 10.082416 3.443048 3.442438 6.394756 2.181298 2.181684 1.095414 9.058954 6.709295 5.339589 7.062565 9.292953 10.997996 11.103011 4.347393 4.344471 5.487096 2.514307 2.514644 0.000000 0.8404248 0.2796232 0.2197223 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= 200 200 200 200 200 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 9045 NPrTT= 46777 LenC2= 8211 LenP2D= 27417. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 6.05D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 200 200 200 200 200 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -746.184805364271 -746.053034039507 0.131771324764 -746.325046416639 -0.272012377132 -746.411088669661 -0.086042253022 -746.471672251783 -0.060583582121 -746.476552540535 -0.004880288752 -746.477472208930 -0.000919668395 -746.477573639582 -0.000101430652 -746.477584777481 -0.000011137899 -746.477581851300 0.000002926181 -746.477581998370 -0.000000147070 -746.477582213224 -0.000000214854 -746.477582274124 -0.000000060900 -746.477582308054 -0.000000033929 -746.477582310128 -0.000000002075 -746.477582310227 -0.000000000098 -746.477582310254 -0.000000000027 -746.477582310262 -0.000000000008 -746.477582310 18 7.439713701321e+02 -4.150033472756e+03 1.452885324679e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 939524096 MDV= 712072524 LenX= 712072524 LenY= 712029647 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.35064581e+00 2.32402922e+00 1.98581444e-04 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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.024321250 -0.031410946 -0.000001235 -0.012245724 0.025423411 0.006473138 -0.002100934 0.005755459 0.000091893 0.014175849 0.015977480 -0.000595224 0.024951555 -0.020350380 -0.000171498 -0.001478498 -0.028892236 -0.000296996 0.006332222 0.000081302 -0.000069064 -0.000435219 0.007576732 -0.000130237 -0.000577794 0.000584796 -0.001883672 0.003229370 -0.010335729 0.000013336 0.004153934 0.018142989 0.000158232 0.002464472 -0.016227253 0.000017188 -0.004574443 0.000539819 0.015301398 -0.004652185 0.000801382 -0.015134364 -0.013781339 0.012282022 0.000008460 -0.006084382 0.000292088 0.010029957 -0.005782035 0.000193914 -0.010178890 -0.013269694 0.000274695 0.000126017 -0.000722149 0.007317754 -0.000250944 -0.003871084 0.009643534 -0.005116167 -0.006507154 0.001145592 0.000479520 0.004083921 0.004530737 0.001125246 -0.003416328 -0.005304520 0.000023288 0.004542270 0.004116415 0.000011741 0.005177122 -0.002641252 -0.000033272 0.005148954 -0.000743584 0.003473305 0.005078215 -0.000666943 -0.003459278 -0.011219126 0.002303388 -0.000010576 -0.003172330 -0.000194352 0.005650719 -0.003166299 -0.000180002 -0.005647744 -0.006602416 -0.000036312 -0.000004278 0.031410946 0.009061121 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -746.494848683874 -746.494853181731 -0.000004497857 -746.494853102115 0.000000079615 -746.494853199817 -0.000000097702 -746.494853202437 -0.000000002620 -746.494853203896 -0.000000001459 -746.494853204065 -0.000000000169 -746.494853204079 -0.000000000015 -746.494853204 8 7.426945909746e+02 -4.109222064913e+03 1.433213499497e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 939524096 MDV= 712072524 LenX= 712072524 LenY= 712029647 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.735251 -14.068528 -9.964248 -9.963853 -9.951743 -9.944133 -9.941056 -9.927109 -9.925201 -9.924732 -9.924618 -9.923644 -9.912637 -9.910754 -9.908533 -9.907282 -9.900822 -9.899865 -0.924713 -0.919436 -0.798017 -0.774888 -0.747082 -0.711936 -0.693587 -0.680850 -0.657206 -0.649865 -0.589666 -0.572288 -0.561395 -0.545286 -0.523070 -0.502118 -0.481544 -0.461392 -0.450026 -0.435173 -0.431175 -0.416862 -0.411244 -0.405948 -0.394711 -0.390922 -0.383810 -0.372027 -0.364687 -0.360579 -0.343292 -0.340179 -0.325196 -0.321419 -0.320507 -0.313554 -0.301584 -0.295992 -0.252695 -0.245509 -0.243888 -0.206772 -0.191721 -0.182882 -0.086309 -0.057225 -0.052644 -0.038066 -0.016779 0.049050 0.065303 0.071857 0.081929 0.088314 0.097205 0.113555 0.115880 0.121728 0.124078 0.129137 0.132940 0.139727 0.142567 0.146712 0.148762 0.168239 0.178529 0.178866 0.187186 0.197959 0.202305 0.206591 0.219397 0.235444 0.241248 0.244115 0.251274 0.255399 0.265667 0.266138 0.277732 0.283283 0.292678 0.294441 0.304248 0.321165 0.328917 0.330902 0.334065 0.342056 0.345413 0.347389 0.354834 0.359934 0.363401 0.366614 0.375083 0.376861 0.381256 0.390820 0.401342 0.403971 0.409295 0.411457 0.417696 0.428489 0.432342 0.437654 0.439368 0.462181 0.470297 0.479411 0.493600 0.501901 0.507537 0.520927 0.534496 0.539286 0.545679 0.564318 0.584918 0.599340 0.606654 0.613342 0.625116 0.628926 0.635330 0.650843 0.678059 0.702161 0.706450 0.711021 0.736120 0.759195 0.768694 0.791648 0.839522 0.861636 0.868573 0.898737 0.907022 0.910401 0.926898 0.951773 0.954215 0.978181 0.984622 1.010769 1.019499 1.048483 1.050820 1.072214 1.097405 1.100230 1.123821 1.144590 1.151990 1.172997 1.194970 1.202036 1.227350 1.240258 1.249389 1.266351 1.323287 1.344758 1.457770 1.479764 1.522314 1.714233 22.259340 22.414295 22.493724 22.527000 22.537666 22.552105 22.578421 22.584291 22.605222 22.659262 22.662935 22.682747 22.696152 22.755280 22.760865 22.798324 31.522575 41.560906 29.117773 22.045381 15.954048 15.955412 15.957083 15.952850 15.953984 15.954392 15.955644 15.954430 15.956034 15.955850 15.954842 15.952219 15.951943 15.956359 15.955881 15.954897 2.188798 2.279974 1.496652 1.562885 1.573559 1.568421 1.608015 1.646102 1.698089 1.657850 1.610094 1.480470 1.525346 1.563909 1.518552 1.304886 1.179676 1.431022 1.391921 1.105487 1.373457 1.351524 1.402356 1.306491 1.240658 1.192863 1.449148 1.284936 1.088889 1.414197 1.082496 2.067509 1.459743 1.438678 1.419342 1.485194 1.474238 1.222499 1.259529 1.149358 1.271294 1.322637 1.478375 2.281154 1.712204 1.410760 1.633575 1.474343 1.595108 1.756550 1.410453 1.415494 1.475408 1.231312 1.244681 1.233153 1.157428 1.546802 1.212878 1.291994 1.227959 1.226037 1.294450 1.323142 1.317180 1.347540 1.466940 1.560001 1.449051 1.408305 0.975409 1.459818 1.267532 1.363752 1.445577 1.265343 1.253829 1.377840 1.547122 1.562734 1.433271 1.648210 1.406267 1.794613 1.499076 1.614082 2.042831 1.862645 1.638997 1.490920 1.520871 1.537257 1.741175 1.779730 1.659799 1.900841 2.005444 1.691606 1.829391 1.741026 1.642260 1.774623 1.923087 2.000674 1.930835 2.044235 2.042895 2.238685 2.041926 1.868536 2.067004 1.751317 1.814093 1.834954 1.881443 1.989595 2.146847 2.536450 2.467450 2.019664 1.827750 3.049192 2.094578 2.990918 2.222774 2.085741 2.458493 2.135587 2.264406 2.807515 2.682730 2.584760 2.493612 2.595479 2.628260 2.296394 2.561863 2.747647 2.992483 2.829615 2.847563 2.868210 2.901134 2.910217 2.848758 2.972036 2.933413 2.918893 3.019848 2.699669 2.699762 2.653182 2.774068 2.680765 2.940463 2.595668 2.743028 2.830795 2.758978 2.843505 2.980866 2.744179 2.747076 2.822600 2.811748 2.809957 2.875889 2.963052 4.113834 5.071722 57.411134 57.406585 57.411398 57.393992 57.405950 57.405287 57.405057 57.399703 57.405891 57.402592 57.398000 57.398324 57.399099 57.391465 57.380218 57.383294 80.070976 105.843791 7.426945909746D+02 PT4462.600S Tue Jun 6 16:29:03 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.226009 -0.183302 0.131099 0.205601 0.211413 0.087038 0.280720 -0.385963 -0.646010 -0.416643 -0.228660 -0.246947 -0.396790 -0.396144 -0.241842 -0.221449 -0.223008 -0.241450 0.232941 0.247614 0.256960 0.239842 0.287459 0.228376 0.231940 0.260216 0.257896 0.175960 0.239579 0.239279 0.240287 0.00000 -9.94413 -9.94106 -9.92711 -9.92520 -9.92473 -9.92462 -9.92364 -9.91264 -9.91075 -9.90853 -9.90728 -9.90082 -9.89986 -0.92471 -0.91944 -0.79802 -0.77489 -0.74708 -0.71194 -0.69359 -0.68085 -0.65721 -0.64987 -0.58967 -0.57229 -0.56139 -0.54529 -0.52307 -0.50212 -0.48154 -0.46139 -0.45003 -0.43517 -0.43117 -0.41686 -0.41124 -0.40595 -0.39471 -0.39092 -0.38381 -0.37203 -0.36469 -0.36058 -0.34329 -0.34018 -0.32520 -0.32142 -0.32051 -0.31355 -0.30158 -0.29599 -0.25270 -0.24551 -0.24389 -0.20677 -0.19172 -0.18288 -0.08631 -0.05722 -0.05264 -0.03807 -0.01678 0.04905 0.06530 0.07186 0.08193 0.08831 0.09720 0.11356 0.11588 0.12173 0.12408 0.12914 0.13294 0.13973 0.14257 0.14671 0.14876 0.16824 0.17853 0.17887 0.18719 0.19796 0.20230 0.20659 0.21940 0.23544 0.24125 0.24411 0.25127 0.25540 0.26567 0.26614 0.27773 0.28328 0.29268 0.29444 0.30425 0.32116 0.32892 0.33090 0.33407 0.34206 0.34541 0.34739 0.35483 0.35993 0.36340 0.36661 0.37508 0.37686 0.38126 0.39082 0.40134 0.40397 0.40930 0.41146 0.41770 0.42849 0.43234 0.43765 0.43937 0.46218 0.47030 0.47941 0.49360 0.50190 0.50754 0.52093 0.53450 0.53929 0.54568 0.56432 0.58492 0.59934 0.60665 0.61334 0.62512 0.62893 0.63533 0.65084 0.67806 0.70216 0.70645 0.71102 0.73612 0.75919 0.76869 0.79165 0.83952 0.86164 0.86857 0.89874 0.90702 0.91040 0.92690 0.95177 0.95422 0.97818 0.98462 1.01077 1.01950 1.04848 1.05082 1.07221 1.09740 1.10023 1.12382 1.14459 1.15199 1.17300 1.19497 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6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13255 0.85916 0.97532 0.87137 1.22744 1.17100 0.95981 0.35901 0.32403 0.36330 1.15918 0.83101 0.82257 0.73031 0.97599 0.97164 1.13426 0.11679 0.07918 0.41168 1.17436 0.81380 0.75701 0.39413 0.91502 0.84470 0.80777 -0.12419 0.01320 0.22718 1.17431 0.81385 0.75862 0.33183 0.82872 0.93431 0.83650 -0.03978 -0.04352 0.20385 1.17430 0.81380 0.75021 0.44574 0.92747 0.89394 0.80328 -0.10566 -0.10861 0.20621 1.17426 0.81385 0.74120 0.47412 0.88779 0.90725 0.84502 -0.11508 -0.04966 0.24873 1.17432 0.81387 0.75011 0.44809 0.89698 0.82332 0.89237 -0.10825 0.16410 -0.15241 1.17432 0.81411 0.74565 0.53880 0.90833 0.92891 0.79765 0.01755 0.17316 0.26198 1.17421 0.81439 0.73324 0.72215 0.95949 0.78323 0.95993 0.20777 0.09677 0.20621 1.17438 0.81401 0.75239 0.57541 0.90306 0.95623 0.75140 0.04839 0.20018 0.22564 1.17442 0.81415 0.75399 0.53915 0.92322 0.91227 0.76474 0.08041 0.01981 0.24273 1.17441 0.81414 0.75302 0.53207 0.93539 0.90247 0.76733 0.12875 -0.01371 0.24738 1.17440 0.81397 0.75382 0.56585 0.92621 0.78829 0.89098 0.08115 0.23446 0.18890 1.17439 0.81399 0.75176 0.55568 0.92499 0.79683 0.88849 0.04301 0.24034 0.17897 1.17457 0.81388 0.78415 0.49789 0.93632 0.88434 0.68471 0.16213 0.10890 0.18401 1.17442 0.81414 0.75562 0.52711 0.92008 0.79131 0.89314 0.01968 0.20995 0.11936 1.17441 0.81413 0.75463 0.53165 0.91968 0.79190 0.89388 0.03024 0.21038 0.11826 1.17443 0.81416 0.75644 0.53827 0.94262 0.78452 0.87233 0.14502 0.18227 0.02334 0.51561 0.24724 0.50986 0.25143 0.50920 0.22451 0.50999 0.24464 0.50998 0.20175 0.51585 0.26072 0.51562 0.25804 0.51457 0.21718 0.51623 0.23631 0.51489 0.30179 0.51511 0.25012 0.51558 0.25181 0.51520 0.24901 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.242978 -0.232618 0.177004 0.201326 0.199334 0.072514 0.297493 -0.360460 -0.657391 -0.401080 -0.224883 -0.241255 -0.418039 -0.368460 -0.230891 -0.224799 -0.239161 -0.233407 0.237151 0.238708 0.266289 0.245364 0.288274 0.223428 0.226339 0.268258 0.247462 0.183320 0.234765 0.232609 0.235783 0.00000 -1.24501806e+00 2.34341362e+00 -3.74066139e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1645 5.9564 -0.9508 6.8115 -88.6032 -110.7444 -104.0600 5.8555 -1.2189 -2.8929 12.5327 -9.6085 -2.9242 5.8555 -1.2189 -2.8929 -21.4108 74.1887 -12.0339 -0.1007 -1.2318 -3.6380 -22.1943 -2.1040 -19.5069 12.4898 -4162.3434 -1597.7446 -339.8193 -7.4891 -1.2660 74.0814 188.5194 0.1839 138.5649 -1039.9600 -876.4020 -298.5831 -16.3240 -14.7447 -7.6255 0 -746.4948532 9.104E-9 6.283E-6 9.3177608,-7.1437168,-2.174044,4.353435,-0.9062554,-2.150777 C01 [X(C16H13N1O1)] -1.2450181 2.3434136 -0.3740661 @ -0.000000163 0.000000115 -0.000003138 0.000000316 -0.000008126 0.000007440 0.000001251 0.000003432 0.000005310 -0.000000923 0.000019014 -0.000012759 0.000011173 -0.000026502 0.000012731 -0.000017767 0.000006605 -0.000006398 0.000007581 0.000004948 -0.000006930 -0.000006632 -0.000001801 -0.000002734 0.000000033 0.000004190 0.000005766 -0.000009672 0.000006150 0.000006433 0.000006795 -0.000009353 0.000005789 0.000000790 0.000012469 -0.000004732 -0.000013738 -0.000006198 0.000006068 0.000002006 0.000000272 -0.000001325 0.000003479 -0.000004004 -0.000004705 0.000008261 -0.000000875 0.000000379 -0.000007401 -0.000004195 0.000004762 0.000001438 0.000005637 -0.000009599 -0.000003418 -0.000000056 0.000002582 0.000004432 0.000004498 -0.000002236 0.000003656 -0.000003081 0.000000164 0.000004582 -0.000000528 0.000002050 0.000001652 -0.000000981 -0.000001128 -0.000000061 -0.000000703 0.000003259 -0.000000580 -0.000004265 0.000001395 0.000002148 -0.000001830 -0.000002653 0.000003806 0.000001197 0.000001601 -0.000003424 0.000000210 -0.000002279 -0.000000968 -0.000000037 -0.000001491 0.000001688 0.000002769 -0.000001639 -0.000000340 0.000001028 -0.000001982 222.1772999999999 AuxInfo=1/0/N:9,18,16,17,12,11,13,14,10,8,15,7,5,6,4,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:31O1NC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s4;s3s5;s3;s4;s2;s5;s8;s10s11;s7;s7;s1s6;s13;s14;s16s17;s8;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000074468 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C16H13NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.1772999999999 0 1 AuxInfo=1/0/N:9,18,16,17,12,11,13,14,10,8,15,7,5,6,4,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:31O1NC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s4;s3s5;s3;s4;s2;s5;s8;s10s11;s7;s7;s1s6;s13;s14;s16s17;s8;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7889.inp" -scrdir="/scratch/" chk=000074468-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000074468 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000123 0.000041 0.018738 0.005222 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.477982e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1186.8190822290 206 484 206 62 62 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1772999999999 AuxInfo=1/0/N:9,18,16,17,12,11,13,14,10,8,15,7,5,6,4,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:31O1NC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s4;s3s5;s3;s4;s2;s5;s8;s10s11;s7;s7;s1s6;s13;s14;s16s17;s8;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.699339 0.000000 3.726034 1.402756 0.000000 4.410582 1.412382 2.293734 0.000000 3.050747 2.302098 2.315835 1.432585 0.000000 2.414182 2.294440 1.421303 2.320730 1.455399 0.000000 4.465859 2.529883 1.478462 3.708354 3.765128 2.612267 0.000000 5.535252 2.552843 3.673634 1.410864 2.493322 3.675030 5.032148 0.000000 6.136142 1.467362 2.574760 2.531037 3.708526 3.722080 3.101625 3.113411 0.000000 3.193906 3.637722 3.718057 2.462271 1.417250 2.639563 5.140983 2.890344 4.959878 0.000000 5.581846 3.770135 4.653829 2.407009 2.823683 4.247982 6.101991 1.411243 4.509380 2.472032 0.000000 4.590285 4.185314 4.670052 2.792149 2.427474 3.848691 6.145420 2.471461 5.260786 1.410260 1.425199 0.000000 4.531076 3.672641 2.513307 4.718631 4.535305 3.232569 1.423021 6.064842 4.238053 5.805421 7.036765 6.927076 0.000000 5.592888 3.153907 2.530492 4.454091 4.754563 3.747743 1.423791 5.639009 3.254266 6.137260 6.821400 7.028976 2.447889 0.000000 1.271378 3.701216 2.561566 3.735763 2.602928 1.455723 3.195784 5.032626 5.078284 3.306885 5.396353 4.691896 3.350975 4.337900 0.000000 5.676442 4.890264 3.811329 6.045173 5.921765 4.592268 2.462190 7.368662 5.205591 7.196074 8.400642 8.325550 1.411323 2.823626 4.547645 0.000000 6.554846 4.513941 3.822799 5.841051 6.091141 4.968220 2.463096 7.022388 4.442012 7.466068 8.220989 8.410285 2.824896 1.410863 5.316597 2.445073 0.000000 6.595821 5.236215 4.327299 6.522684 6.588615 5.316612 2.849085 7.787877 5.295020 7.930550 8.927900 8.988468 2.450390 2.449691 5.408869 1.414162 1.414676 0.000000 6.541189 2.895069 4.218435 2.198396 3.492342 4.515880 5.417845 1.095046 2.909179 3.985336 2.184893 3.465742 6.513831 5.832658 5.932729 7.730153 7.165735 8.018814 0.000000 6.710172 2.132889 3.251883 2.963875 4.209319 4.335871 3.740181 3.286279 1.105715 5.372801 4.666498 5.538387 5.020040 3.539727 5.679471 5.896075 4.701391 5.768331 2.889926 0.000000 6.413402 2.111700 2.701522 3.412936 4.383454 4.050795 2.668963 4.166116 1.099669 5.727653 5.541420 6.189862 3.668706 2.643983 5.248127 4.424783 3.621269 4.409839 3.993052 1.793311 0.000000 6.654085 2.112902 3.315035 2.748369 4.030734 4.287952 3.950334 2.953318 1.104506 5.129821 4.313743 5.222809 4.901648 4.258776 5.686607 5.895516 5.372880 6.102083 2.545366 1.795228 1.790030 0.000000 2.600258 4.478653 4.267373 3.453163 2.176771 2.962782 5.574145 3.983363 5.874804 1.093080 3.472050 2.194885 6.061254 6.640088 3.124539 7.415887 7.895639 8.239406 5.078371 6.323092 6.549427 6.103983 0.000000 6.620931 4.699004 5.688818 3.405859 3.919181 5.341924 7.113778 2.169911 5.231293 3.454567 1.095704 2.183022 8.072277 7.764752 6.485056 9.423376 9.161243 9.914435 2.509391 5.277028 6.298888 4.899867 4.367902 0.000000 5.117472 5.280070 5.713801 3.887513 3.423919 4.784356 7.180969 3.451964 6.343382 2.171348 2.179224 1.095593 7.906336 8.084696 5.443331 9.308058 9.459726 10.012136 4.355454 6.591370 7.281417 6.260976 2.530561 2.495694 0.000000 4.033598 3.880552 2.718418 4.682385 4.298028 3.044217 2.178984 6.011877 4.631823 5.431152 6.837796 6.593081 1.095056 3.439817 3.003533 2.177360 3.919723 3.442336 6.568573 5.530593 4.214825 5.126464 5.585464 7.880633 7.508254 0.000000 5.918945 2.986683 2.751281 4.211919 4.697967 3.946105 2.183703 5.244999 2.943136 6.038381 6.451218 6.783320 3.442461 1.096101 4.718405 3.919198 2.173889 3.440260 5.342164 2.891873 2.566891 4.030332 6.638526 7.327146 7.837030 4.347570 0.000000 2.070172 4.115510 2.773273 4.480487 3.548942 2.183732 2.846709 5.851327 5.339256 4.397302 6.369863 5.763169 2.733288 3.893607 1.117032 3.717373 4.637491 4.569542 6.657226 5.940629 5.288766 6.052701 4.235681 7.464639 6.546497 2.537394 4.452476 0.000000 6.070301 5.795799 4.684453 6.875400 6.644496 5.299243 3.450741 8.201239 6.145030 7.842042 9.171769 9.014652 2.172582 3.918969 5.066672 1.095355 3.439548 2.180122 8.600762 6.903142 5.359926 6.741797 7.966437 10.201734 9.955511 2.502040 5.014524 4.192433 0.000000 7.474534 5.227639 4.701182 6.555815 6.910473 5.869208 3.452073 7.644721 4.972722 8.277042 8.879133 9.153064 3.920294 2.172952 6.252795 3.439478 1.095454 2.180586 7.687128 5.020119 4.159735 5.922328 8.744839 9.770126 10.205681 5.015161 2.497220 5.583720 4.347684 0.000000 7.541683 6.310466 5.422680 7.611723 7.679130 6.389754 3.944498 8.863307 6.280481 9.012845 10.017993 10.082416 3.443048 3.442437 6.394756 2.181298 2.181684 1.095414 9.058955 6.709294 5.339589 7.062565 9.292952 10.997996 11.103011 4.347393 4.344471 5.487095 2.514307 2.514644 0.000000 C16H13NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1772999999999 AuxInfo=1/0/N:9,18,16,17,12,11,13,14,10,8,15,7,5,6,4,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:31O1NC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s4;s3s5;s3;s4;s2;s5;s8;s10s11;s7;s7;s1s6;s13;s14;s16s17;s8;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8404248 0.2796232 0.2197223 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= 9045 NPrTT= 46777 LenC2= 8211 LenP2D= 27417. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 6.05D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 200 200 200 200 200 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -746.213665052140 -746.179622023899 0.034043028241 -746.067022561252 0.112599462647 -746.272385292856 -0.205362731604 -746.444475762537 -0.172090469681 -746.488255477716 -0.043779715180 -746.491956138653 -0.003700660936 -746.494414114078 -0.002457975425 -746.494769552793 -0.000355438715 -746.494810238482 -0.000040685689 -746.494813747925 -0.000003509443 -746.494839529592 -0.000025781667 -746.494839687211 -0.000000157619 -746.494839747445 -0.000000060234 -746.494839907495 -0.000000160050 -746.494839926099 -0.000000018605 -746.494839928390 -0.000000002291 -746.494839928572 -0.000000000182 -746.494839928603 -0.000000000031 -746.494839928577 0.000000000026 -746.494839929 20 7.426946779567e+02 -4.109222264008e+03 1.433213663894e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886681. IVT= 148732 IEndB= 148732 NGot= 939524096 MDV= 712072184 LenX= 712072184 LenY= 712029307 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= 21321 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231747223. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 9.30D-15 1.04D-09 XBig12= 7.32D+02 1.55D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 9.30D-15 1.04D-09 XBig12= 1.71D+02 1.68D+00. 93 vectors produced by pass 2 Test12= 9.30D-15 1.04D-09 XBig12= 1.04D+00 8.81D-02. 93 vectors produced by pass 3 Test12= 9.30D-15 1.04D-09 XBig12= 4.44D-04 1.99D-03. 74 vectors produced by pass 4 Test12= 9.30D-15 1.04D-09 XBig12= 1.02D-07 2.48D-05. 13 vectors produced by pass 5 Test12= 9.30D-15 1.04D-09 XBig12= 6.84D-12 2.08D-07. 2 vectors produced by pass 6 Test12= 9.30D-15 1.04D-09 XBig12= 1.64D-15 2.88D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 461 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 296.081 0.842 189.320 -0.737 10.296 96.145 540.120 -22.627 445.902 0.447 31.035 172.567 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2194.500S Tue Jun 6 16:38:32 2017 -18.73525 -14.06852 -9.96424 -9.96385 -9.95174 -9.94413 -9.94105 -9.92710 -9.92520 -9.92473 -9.92462 -9.92365 -9.91264 -9.91075 -9.90854 -9.90727 -9.90082 -9.89986 -0.92471 -0.91943 -0.79802 -0.77489 -0.74708 -0.71193 -0.69358 -0.68085 -0.65721 -0.64986 -0.58966 -0.57229 -0.56139 -0.54529 -0.52307 -0.50212 -0.48155 -0.46139 -0.45003 -0.43517 -0.43117 -0.41686 -0.41124 -0.40595 -0.39471 -0.39091 -0.38381 -0.37203 -0.36468 -0.36058 -0.34329 -0.34018 -0.32520 -0.32142 -0.32050 -0.31355 -0.30158 -0.29599 -0.25269 -0.24550 -0.24389 -0.20677 -0.19172 -0.18288 -0.08631 -0.05722 -0.05264 -0.03806 -0.01677 0.04905 0.06530 0.07186 0.08193 0.08832 0.09721 0.11357 0.11588 0.12173 0.12409 0.12914 0.13296 0.13973 0.14259 0.14671 0.14877 0.16825 0.17853 0.17887 0.18719 0.19797 0.20234 0.20661 0.21943 0.23547 0.24127 0.24414 0.25128 0.25542 0.26568 0.26614 0.27779 0.28327 0.29270 0.29445 0.30425 0.32117 0.32894 0.33093 0.33408 0.34205 0.34540 0.34738 0.35482 0.35995 0.36340 0.36661 0.37507 0.37683 0.38128 0.39083 0.40135 0.40398 0.40929 0.41148 0.41769 0.42848 0.43233 0.43769 0.43937 0.46218 0.47030 0.47940 0.49361 0.50192 0.50757 0.52093 0.53451 0.53930 0.54567 0.56432 0.58489 0.59934 0.60666 0.61334 0.62512 0.62896 0.63534 0.65083 0.67806 0.70214 0.70646 0.71100 0.73614 0.75920 0.76871 0.79166 0.83953 0.86164 0.86858 0.89874 0.90702 0.91042 0.92691 0.95176 0.95422 0.97819 0.98464 1.01079 1.01954 1.04850 1.05085 1.07222 1.09743 1.10023 1.12385 1.14461 1.15201 1.17302 1.19499 1.20205 1.22737 1.24028 1.24939 1.26638 1.32329 1.34477 1.45777 1.47975 1.52231 1.71423 22.25934 22.41430 22.49373 22.52700 22.53767 22.55211 22.57842 22.58429 22.60522 22.65926 22.66294 22.68275 22.69616 22.75528 22.76087 22.79833 31.52258 41.56091 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.242993 -0.232658 0.177203 0.201304 0.199302 0.072482 0.297643 -0.360444 -0.657314 -0.401163 -0.224895 -0.241219 -0.418097 -0.368570 -0.230881 -0.224840 -0.239185 -0.233442 0.237182 0.238704 0.266240 0.245361 0.288266 0.223440 0.226323 0.268265 0.247462 0.183325 0.234787 0.232626 0.235786 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O N C C C C C C C C C C C C C C C C -0.242993 -0.232658 0.177203 0.201304 0.199302 0.072482 0.297643 -0.123263 0.092991 -0.112898 -0.001455 -0.014896 -0.149832 -0.121108 -0.047556 0.009947 -0.006558 0.002344 0.00000 1.23477973e+00 -2.36568704e+00 2.45455522e-01 2.96080530e+02 8.41524233e-01 1.89320411e+02 -7.37249920e-01 1.02959632e+01 9.61450553e+01 -5.5511 -3.2824 -0.0007 -0.0005 -0.0004 9.0773 51.1009 57.9339 76.5076 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 51.0871 57.9154 76.5024 103.8758 130.5536 149.7111 159.2781 182.3420 242.4827 257.9673 269.4905 294.7767 327.1227 385.5967 401.4530 408.5640 451.4934 493.7912 529.1201 558.3709 581.3329 597.6458 613.7463 671.7330 686.2656 704.1618 729.3516 758.2838 763.0864 767.2198 809.6193 853.3189 859.0116 866.1444 931.4225 947.8963 966.1644 981.7122 987.9316 989.9498 1000.2866 1010.4346 1014.5905 1030.2440 1060.8912 1084.0160 1119.9487 1127.0198 1131.2089 1170.6132 1174.9993 1191.6236 1235.7442 1253.2840 1313.3225 1318.7564 1361.8715 1372.0113 1378.6627 1405.2699 1412.0051 1432.1330 1436.9284 1464.3269 1472.7921 1474.2487 1477.7405 1492.8726 1524.4637 1579.7304 1582.9095 1592.6662 1612.4024 1624.5294 2892.4911 2985.0640 3065.0975 3122.0934 3127.3681 3129.5127 3134.0794 3143.0757 3145.5295 3155.1128 3160.0679 3169.1814 3180.4208 4.7865 3.6002 4.9777 3.0636 2.1093 3.7381 2.1980 4.1359 3.4314 3.6382 4.6648 3.5996 4.2346 3.7420 5.3849 3.3255 3.4696 3.8184 5.5636 5.7068 3.7735 5.0018 6.3588 5.9184 4.8790 1.9924 3.8924 1.3471 3.6246 2.4282 3.8411 5.0066 1.2992 1.4019 1.4240 1.3665 1.7120 1.4822 4.6956 1.3157 1.3322 2.6220 2.8499 2.9436 2.3880 1.6297 1.3193 1.5720 1.8936 1.1575 1.0536 1.1190 3.6844 1.9529 1.5148 2.0551 2.7332 4.6759 1.5616 3.1777 6.1522 2.1387 1.8486 1.9937 2.3152 1.4368 1.6124 1.3740 6.1021 5.9631 6.2927 6.3343 6.1821 7.6519 1.0839 1.0365 1.1012 1.0975 1.0862 1.0856 1.0877 1.0910 1.0925 1.0965 1.0974 1.1016 1.0971 0.0074 0.0071 0.0172 0.0195 0.0212 0.0494 0.0329 0.0810 0.1189 0.1426 0.1996 0.1843 0.2670 0.3278 0.5113 0.3271 0.4167 0.5486 0.9177 1.0483 0.7514 1.0526 1.4113 1.5734 1.3538 0.5821 1.2199 0.4564 1.2435 0.8421 1.4834 2.1479 0.5648 0.6197 0.7279 0.7234 0.9416 0.8416 2.7002 0.7597 0.7854 1.5772 1.7284 1.8408 1.5835 1.1283 0.9750 1.1764 1.4276 0.9346 0.8570 0.9362 3.3149 1.8073 1.5394 2.1057 2.9867 5.1860 1.7487 3.6973 7.2270 2.5844 2.2488 2.5187 2.9588 1.8399 2.0745 1.8042 8.3553 8.7678 9.2896 9.4667 9.4697 11.8981 5.3427 5.4418 6.0955 6.3029 6.2591 6.2642 6.2946 6.3500 6.3690 6.4313 6.4564 6.5190 6.5380 0.3789 0.5458 0.8623 0.1879 1.8010 3.3746 3.5536 3.9890 6.9211 2.4435 1.0857 0.0663 0.9811 3.7976 2.4984 0.8924 1.6739 10.4080 3.8065 9.8563 0.9017 0.9245 0.1789 3.3725 2.3232 29.7726 45.4067 116.8309 4.7533 7.9377 33.1982 5.8064 0.6400 1.1404 3.3895 3.7989 0.5169 0.3041 0.2390 1.0023 0.1401 3.1464 19.4601 12.9588 27.1323 9.6234 1.9151 23.5714 1.7813 1.1948 0.0091 0.6432 1.4672 19.5855 1.4550 11.7969 44.7639 0.5775 16.6113 58.8407 32.8800 10.3782 25.0688 42.1110 17.8022 13.0830 34.2226 6.1118 12.2490 104.1987 105.2788 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