Gaussian 09 GINC-KIMIK2033 CBGUSER 000022231 EM64L-G09RevD.01 25-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 256.2166999999999 0 1 AuxInfo=1/0/N:21,19,20,15,16,17,18,13,14,11,10,8,12,7,6,3,9,5,4,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2/rA:35N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2s3;s1s3;s4;;s3s7;s1s6;s5;s7s10;s7;s6;s9;s13;s14s15;s12;s12;s17;s18;s19s20;s8;s10;s11;s13;s14;s2;s2;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12396.inp" -scrdir="/scratch/" chk=000022231.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 000022231 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 14 14 12 12 12 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 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 2 3 3 3 4 5 6 6 7 7 7 8 9 10 10 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 5 9 4 27 28 4 5 8 6 10 9 13 8 11 12 22 14 11 23 24 17 18 15 25 16 26 16 29 30 19 31 20 32 21 33 21 34 35 1.3471 1.3469 1.4214 1.008 1.0081 1.3986 1.4051 1.4058 1.3985 1.3923 1.4052 1.4058 1.3917 1.389 1.4464 1.0858 1.3923 1.397 1.0886 1.0875 1.3951 1.3949 1.3916 1.0846 1.3971 1.0887 1.3891 1.0857 1.086 1.3948 1.0875 1.395 1.0875 1.3949 1.0861 1.3948 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 5 4 4 27 4 4 5 2 2 3 1 1 3 4 4 9 8 8 11 3 3 7 1 1 6 5 5 11 7 7 10 7 7 17 6 6 15 9 9 16 13 13 16 14 14 15 12 12 19 12 12 20 17 17 21 18 18 21 19 19 20 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 27 28 28 5 8 8 3 6 6 3 10 10 9 13 13 11 12 12 7 22 22 6 14 14 11 23 23 10 24 24 17 18 18 15 25 25 16 26 26 16 29 29 15 30 30 19 31 31 20 32 32 21 33 33 21 34 34 20 35 35 120.0964 121.8276 121.6992 116.4732 117.7763 121.7762 120.4475 119.7739 119.6549 120.5712 121.8881 120.0666 118.0453 117.7764 121.7799 120.4437 119.5015 120.2992 120.1993 120.3781 122.3433 117.2786 121.8917 120.0661 118.0423 121.6619 119.7588 118.5793 119.9657 121.0481 118.9861 120.0231 120.0009 119.976 120.3819 123.3296 116.2885 121.6669 119.7721 118.561 119.5102 120.2744 120.2154 119.9551 119.9432 120.1018 120.0083 120.9394 119.0523 120.0116 120.9423 119.0461 120.0113 120.0066 119.9821 120.0047 120.0085 119.9868 119.988 120.0084 120.0035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 9 9 5 5 27 27 28 28 5 5 8 8 4 4 8 8 4 4 5 5 2 2 3 3 1 1 3 3 4 4 13 13 4 4 9 9 11 11 12 12 8 8 12 12 8 8 11 11 1 1 6 6 5 5 23 23 7 7 18 18 7 7 17 17 6 6 25 25 9 9 26 26 13 13 29 29 12 12 31 31 12 12 32 32 17 17 33 33 18 18 34 34 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 5 5 9 9 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 6 6 6 6 10 10 10 10 9 9 9 9 13 13 13 13 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 11 11 11 11 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 3 10 6 14 3 6 3 6 2 6 2 6 1 10 1 10 7 22 7 22 9 13 9 13 11 23 11 23 1 14 1 14 15 25 15 25 3 22 3 22 10 24 10 24 17 18 17 18 16 26 16 26 7 24 7 24 19 31 19 31 20 32 20 32 16 29 16 29 15 30 15 30 14 30 14 30 21 33 21 33 21 34 21 34 20 35 20 35 19 35 19 35 -0.0034 -179.9954 -0.0051 179.9992 -0.023 179.9903 -179.928 0.0854 -179.9902 -0.0036 0.0183 -179.9952 0.0076 179.9998 179.9993 -0.0085 179.991 0.0159 -0.0003 -179.9754 179.9824 -0.0176 -0.0041 179.9958 -179.9944 -0.0031 0.0133 -179.9954 0.0087 -179.9955 -179.9913 0.0046 179.9906 -0.0007 -0.0095 179.9993 0.0047 179.981 -179.9259 0.0505 -0.0001 -179.9883 179.9306 -0.0577 90.0175 -90.0758 -89.9126 89.9941 179.9961 -0.0066 0.0002 179.9975 -0.0091 179.9793 179.9995 -0.0121 179.8961 -0.0758 -0.0107 -179.9825 -179.904 0.083 0.0028 179.9897 0.0094 -179.9981 -179.9988 -0.0063 -0.0001 -179.9995 -179.9974 0.0032 -0.0047 179.9947 -179.9972 0.0022 0.0074 -179.9859 179.9798 -0.0135 0.0084 179.9946 -179.9788 0.0074 0.0038 -179.9976 179.9971 -0.0044 -0.0117 179.9898 -179.9979 0.0036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 201 210 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 35 35 35 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= 11935 NPrTT= 61908 LenC2= 10247 LenP2D= 33432. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 4.10D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01408 0.01408 0.01475 0.01891 0.01934 0.01973 0.02060 0.02063 0.02071 0.02072 0.02103 0.02104 0.02128 0.02136 0.02148 0.02154 0.02156 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02159 0.02166 0.02183 0.02183 0.02199 0.02208 0.02218 0.02297 0.11927 0.15902 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16021 0.16028 0.16117 0.21876 0.22000 0.22000 0.22268 0.22597 0.22752 0.23513 0.23627 0.24521 0.24792 0.24836 0.24999 0.25004 0.25195 0.25230 0.34847 0.34969 0.34979 0.35104 0.35106 0.35169 0.35267 0.35271 0.35278 0.35300 0.35357 0.35407 0.36193 0.38328 0.38730 0.41102 0.41903 0.41941 0.42183 0.42493 0.43262 0.44835 0.45360 0.45468 0.45852 0.46034 0.46287 0.46295 0.46464 0.46482 0.46484 0.46800 0.46970 0.47087 0.47750 0.50590 0.53693 0.54853 RFO step: Lambda=-5.49539454D-07. 1 2 0.00093554 0.00000043 0.00000018 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 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 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 2.59217 2.59293 2.61343 1.91811 1.91768 2.71876 2.75200 2.71327 2.71957 2.71985 2.75482 2.71537 2.64109 2.72368 2.83856 2.07406 2.72122 2.62748 2.06812 2.07049 2.68318 2.68317 2.63405 2.07411 2.62944 2.06810 2.71228 2.06991 2.07048 2.67159 2.07124 2.67160 2.07125 2.67247 2.07111 2.67247 2.07111 2.07084 2.04314 2.11614 2.11372 2.05333 2.05957 2.15053 2.07308 2.10652 2.10658 2.07009 2.16787 2.05236 2.06295 2.06132 2.15187 2.07000 2.07479 2.11233 2.09607 2.12856 2.10896 2.04567 2.16438 2.04941 2.06939 2.11921 2.03661 2.12736 2.10778 2.07362 2.10178 2.10536 2.10540 2.07240 2.11665 2.10688 2.05965 2.11628 2.03585 2.13105 2.09677 2.09604 2.09037 2.09727 2.09875 2.08716 2.10567 2.08117 2.09634 2.10567 2.08118 2.09634 2.09774 2.09019 2.09526 2.09774 2.09019 2.09526 2.08713 2.09803 2.09803 0.00001 3.14158 0.00003 -3.14158 0.00005 -3.14155 -3.14150 0.00008 -3.14157 0.00003 0.00003 -3.14155 -0.00005 3.14157 3.14154 -0.00002 -3.14158 0.00004 0.00002 -3.14155 -3.14158 0.00001 0.00001 -3.14159 -3.14156 0.00004 0.00001 -3.14158 -0.00004 3.14156 3.14155 -0.00002 -3.14156 0.00005 0.00002 -3.14155 0.00000 3.14156 -3.14158 -0.00001 -0.00001 3.14158 3.14156 -0.00003 1.57477 -1.57404 -1.56680 1.56757 -3.14157 0.00002 0.00000 -3.14158 0.00001 -3.14158 -3.14159 0.00000 3.13817 -0.00316 0.00366 -3.13766 -3.13816 0.00314 -0.00365 3.13765 -0.00001 -3.14159 3.14157 -0.00002 0.00001 -3.14158 -3.14158 0.00001 -0.00001 3.14158 3.14157 -0.00002 -0.00154 3.14066 3.13978 -0.00121 0.00153 -3.14067 -3.13977 0.00121 -0.00065 -3.14109 3.14034 -0.00011 0.00065 3.14110 -3.14033 0.00012 0.00000 0.00001 0.00006 -0.00002 0.00000 -0.00005 -0.00026 0.00013 -0.00011 -0.00005 -0.00027 0.00006 -0.00005 0.00003 -0.00012 -0.00004 -0.00007 0.00001 -0.00001 -0.00001 -0.00003 -0.00003 0.00000 -0.00003 0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00003 -0.00008 0.00005 -0.00003 -0.00005 0.00008 0.00001 -0.00005 0.00004 0.00001 0.00010 -0.00011 -0.00005 0.00004 0.00000 -0.00004 -0.00003 0.00007 -0.00003 0.00005 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00007 0.00000 -0.00003 0.00006 -0.00003 0.00001 0.00001 -0.00002 -0.00002 0.00002 0.00000 0.00001 0.00003 -0.00003 0.00001 0.00003 -0.00003 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 -0.00002 -0.00001 -0.00013 0.00001 0.00000 -0.00038 -0.00058 0.00007 -0.00031 -0.00007 -0.00057 0.00005 -0.00012 0.00015 -0.00030 -0.00007 -0.00009 -0.00004 0.00001 -0.00006 -0.00007 -0.00007 -0.00008 -0.00008 -0.00005 0.00001 0.00011 -0.00005 -0.00006 -0.00001 -0.00005 -0.00001 -0.00005 -0.00006 -0.00003 -0.00006 -0.00003 -0.00003 -0.00005 -0.00003 0.00002 0.00001 0.00001 -0.00014 0.00013 -0.00017 0.00006 0.00011 -0.00003 -0.00012 0.00015 -0.00001 -0.00010 0.00010 0.00008 0.00021 -0.00030 -0.00019 -0.00004 0.00023 -0.00004 -0.00013 0.00017 -0.00009 -0.00013 0.00022 -0.00008 -0.00002 0.00010 -0.00003 -0.00004 0.00006 -0.00017 0.00009 0.00007 -0.00011 -0.00004 0.00015 0.00006 0.00007 -0.00013 -0.00005 0.00014 -0.00009 -0.00003 0.00009 -0.00006 -0.00003 0.00009 -0.00006 -0.00002 0.00007 -0.00005 -0.00002 0.00007 -0.00005 0.00004 -0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 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-0.00014 0.00002 0.00019 -0.00021 0.00002 0.00018 -0.00020 -0.00004 0.00010 -0.00006 -0.00004 0.00010 -0.00006 0.00003 -0.00002 -0.00002 -0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00000 -0.00004 -0.00003 -0.00001 -0.00003 -0.00001 -0.00003 0.00004 0.00000 0.00004 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00002 -0.00003 0.00001 0.00000 0.00003 0.00000 0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00042 -0.00005 0.00042 -0.00005 -0.00001 -0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00056 -0.00058 -0.00010 -0.00012 0.00056 0.00058 0.00010 0.00012 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00003 0.00004 0.00005 -0.00001 -0.00003 -0.00003 -0.00005 0.00006 0.00008 0.00006 0.00007 -0.00007 -0.00008 -0.00005 -0.00006 2.59222 2.59300 2.61362 1.91805 1.91767 2.71860 2.75119 2.71365 2.71927 2.71977 2.75396 2.71556 2.64092 2.72384 2.83815 2.07392 2.72108 2.62745 2.06808 2.07045 2.68309 2.68309 2.63402 2.07400 2.62948 2.06805 2.71235 2.06994 2.07045 2.67161 2.07123 2.67161 2.07123 2.67244 2.07109 2.67244 2.07109 2.07085 2.04325 2.11621 2.11378 2.05320 2.05952 2.15059 2.07307 2.10673 2.10624 2.07022 2.16778 2.05209 2.06332 2.06137 2.15166 2.07015 2.07490 2.11286 2.09542 2.12835 2.10917 2.04566 2.16424 2.04926 2.06969 2.11901 2.03681 2.12736 2.10772 2.07362 2.10185 2.10537 2.10538 2.07241 2.11633 2.10726 2.05960 2.11608 2.03617 2.13094 2.09692 2.09615 2.09012 2.09720 2.09896 2.08702 2.10569 2.08136 2.09613 2.10569 2.08136 2.09613 2.09770 2.09029 2.09520 2.09770 2.09029 2.09520 2.08717 2.09801 2.09801 0.00000 -3.14158 0.00001 -3.14158 0.00003 -3.14155 -3.14154 0.00006 -3.14158 0.00000 0.00002 -3.14158 -0.00001 3.14158 3.14158 -0.00002 3.14159 0.00003 0.00001 -3.14156 -3.14159 0.00000 0.00001 -3.14159 -3.14157 0.00001 0.00002 -3.14158 -0.00002 3.14157 3.14158 -0.00002 -3.14158 0.00003 0.00002 -3.14157 0.00001 3.14157 -3.14157 -0.00001 -0.00001 3.14158 3.14157 -0.00003 1.57519 -1.57409 -1.56638 1.56752 -3.14159 0.00000 0.00001 -3.14158 -0.00001 3.14159 3.14159 0.00000 3.13760 -0.00374 0.00356 -3.13778 -3.13760 0.00372 -0.00356 3.13776 0.00000 -3.14159 3.14158 -0.00001 0.00000 3.14159 -3.14158 0.00000 -0.00001 3.14159 3.14158 -0.00001 -0.00152 3.14069 3.13982 -0.00116 0.00152 -3.14071 -3.13980 0.00116 -0.00058 -3.14101 3.14039 -0.00004 0.00058 3.14102 -3.14038 0.00005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000272 0.000040 0.005265 0.000935 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.230069e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 2 3 3 3 4 5 6 6 7 7 7 8 9 10 10 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 5 9 4 27 28 4 5 8 6 10 9 13 8 11 12 22 14 11 23 24 17 18 15 25 16 26 16 29 30 19 31 20 32 21 33 21 34 35 1.3717 1.3721 1.383 1.015 1.0148 1.4387 1.4563 1.4358 1.4391 1.4393 1.4578 1.4369 1.3976 1.4413 1.5021 1.0975 1.44 1.3904 1.0944 1.0957 1.4199 1.4199 1.3939 1.0976 1.3914 1.0944 1.4353 1.0954 1.0957 1.4137 1.0961 1.4137 1.0961 1.4142 1.096 1.4142 1.096 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A55 A56 A57 A58 A59 A60 A61 5 4 4 27 4 4 5 2 2 3 1 1 3 4 4 9 8 8 11 3 3 7 1 1 6 5 5 11 7 7 10 7 7 17 6 6 15 9 9 16 13 13 16 14 14 15 12 12 19 12 12 20 17 17 21 18 18 21 19 19 20 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 27 28 28 5 8 8 3 6 6 3 10 10 9 13 13 11 12 12 7 22 22 6 14 14 11 23 23 10 24 24 17 18 18 15 25 25 16 26 26 16 29 29 15 30 30 19 31 31 20 32 32 21 33 33 21 34 34 20 35 35 117.0635 121.2457 121.1072 117.6471 118.0045 123.2166 118.7789 120.6945 120.6983 118.6072 124.21 117.5915 118.1984 118.1048 123.2932 118.602 118.8765 121.0276 120.0958 121.9573 120.8347 117.208 124.0099 117.4226 118.5675 121.422 116.6894 121.8886 120.7669 118.8098 120.4233 120.6284 120.6303 118.74 121.2754 120.7152 118.0094 121.2538 116.6459 122.1003 120.1363 120.0941 119.7696 120.165 120.2497 119.5853 120.6462 119.2424 120.1114 120.6461 119.2426 120.1114 120.1916 119.759 120.0494 120.1918 119.7588 120.0493 119.584 120.208 120.208 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 9 9 5 5 27 27 28 28 5 5 8 8 4 4 8 8 4 4 5 5 2 2 3 3 1 1 3 3 4 4 13 13 4 4 9 9 11 11 12 12 8 8 12 12 8 8 11 11 1 1 6 6 5 5 23 23 7 7 18 18 7 7 17 17 6 6 25 25 9 9 26 26 13 13 29 29 12 12 31 31 12 12 32 32 17 17 33 33 18 18 34 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 5 5 9 9 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 6 6 6 6 10 10 10 10 9 9 9 9 13 13 13 13 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 11 11 11 11 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 3 10 6 14 3 6 3 6 2 6 2 6 1 10 1 10 7 22 7 22 9 13 9 13 11 23 11 23 1 14 1 14 15 25 15 25 3 22 3 22 10 24 10 24 17 18 17 18 16 26 16 26 7 24 7 24 19 31 19 31 20 32 20 32 16 29 16 29 15 30 15 30 14 30 14 30 21 33 21 33 21 34 21 34 20 35 20 35 19 35 19 0.0008 -180.0008 0.0019 -179.9991 0.0028 -179.9977 -179.9947 0.0049 -179.9986 0.0019 0.0018 -179.9978 -0.0027 179.9989 179.997 -0.0014 180.0009 0.0024 0.0012 -179.9973 -179.9991 0.0006 0.0005 -179.9999 -179.9979 0.0024 0.0005 -179.9991 -0.0026 179.9984 179.9978 -0.0012 -179.9983 0.0027 0.0014 -179.9977 -0.0002 179.9984 -179.9992 -0.0006 -0.0007 179.9993 179.9983 -0.0017 90.2278 -90.1859 -89.7712 89.8151 -179.9989 0.0014 0.0002 -179.9995 0.0005 180.0005 180.0002 0.0002 179.8038 -0.1809 0.2098 -179.7749 -179.8034 0.18 -0.2094 179.774 -0.0004 -180.0 179.9986 -0.0009 0.0007 180.0006 -179.9996 0.0004 -0.0006 179.9995 179.9989 -0.001 -0.0884 179.9465 179.8961 -0.069 0.0877 -179.9473 -179.8955 0.0694 -0.037 -179.9712 179.928 -0.0062 0.0373 179.9715 -179.9275 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.2166999999999 AuxInfo=1/0/N:21,19,20,15,16,17,18,13,14,11,10,8,12,7,6,3,9,5,4,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2/rA:35N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2s3;s1s3;s4;;s3s7;s1s6;s5;s7s10;s7;s6;s9;s13;s14s15;s12;s12;s17;s18;s19s20;s8;s10;s11;s13;s14;s2;s2;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.191525 0.000000 2.406008 2.439460 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.15959 0.83039 0.87348 0.74726 0.93850 1.15685 0.87879 -0.15442 0.28049 0.28611 1.15903 0.83141 0.81008 0.76890 0.99028 0.95085 1.20946 0.23240 0.20274 0.55599 1.17415 0.81371 0.75144 0.37178 0.93249 0.93541 0.82597 -0.18137 -0.14198 0.22178 1.17437 0.81372 0.76463 0.34829 0.97239 0.83435 0.77143 -0.13537 0.00237 0.18783 1.17426 0.81372 0.77011 0.33197 0.90955 0.94013 0.79162 0.05412 0.10685 0.20998 1.17415 0.81373 0.75178 0.38042 0.92486 0.94049 0.82751 -0.13718 -0.16251 0.22272 1.17425 0.81375 0.75414 0.42116 0.93311 0.93521 0.78138 -0.13786 -0.18451 0.22347 1.17430 0.81384 0.74528 0.56726 0.92584 0.93610 0.78381 0.09940 0.21834 0.26019 1.17426 0.81372 0.77138 0.31337 0.93780 0.91238 0.79042 -0.02499 0.19883 0.20825 1.17435 0.81394 0.75559 0.53600 0.92950 0.95487 0.74619 -0.01674 0.19676 0.22560 1.17436 0.81394 0.75230 0.55650 0.94263 0.93131 0.75896 0.13874 0.09906 0.24508 1.17428 0.81375 0.75556 0.42053 0.91991 0.78955 0.93237 -0.11380 0.20781 -0.17096 1.17431 0.81400 0.74883 0.53498 0.93113 0.93508 0.77450 0.04588 0.15112 0.25765 1.17435 0.81395 0.75600 0.53314 0.92628 0.95555 0.74892 0.02910 0.16214 0.22637 1.17435 0.81407 0.75277 0.53110 0.93729 0.93494 0.76203 0.09791 0.05178 0.24111 1.17438 0.81409 0.75584 0.52912 0.94865 0.92518 0.75297 0.13014 -0.03926 0.24524 1.17436 0.81396 0.75309 0.53026 0.91798 0.77698 0.93706 0.08175 0.23100 0.18562 1.17436 0.81396 0.75309 0.53024 0.91792 0.77696 0.93714 0.08161 0.23102 0.18576 1.17438 0.81411 0.75601 0.50798 0.91671 0.76726 0.94041 0.03183 0.22590 0.09412 1.17438 0.81411 0.75600 0.50803 0.91669 0.76723 0.94038 0.03210 0.22592 0.09391 1.17438 0.81413 0.75508 0.52082 0.93256 0.77364 0.91960 0.15226 0.23602 -0.03091 0.52424 0.26569 0.51594 0.21765 0.51835 0.22461 0.52604 0.27996 0.51598 0.21768 0.49938 0.17687 0.49949 0.18306 0.52094 0.24483 0.52015 0.24349 0.51890 0.22830 0.51891 0.22826 0.52069 0.24612 0.52069 0.24612 0.52059 0.24520 1.1055 -4.1558 -0.0021 4.3004 -104.4054 -111.4423 -121.5633 6.7251 0.0056 0.0023 8.0649 1.0280 -9.0930 6.7251 0.0056 0.0023 -23.3653 -24.9227 -0.0079 -25.0366 -33.0718 -0.0327 35.4382 3.4486 -0.0037 -0.0101 -8105.4102 -1027.2940 -355.7331 -118.2755 0.1886 118.0407 0.0250 -0.0854 0.0209 -1715.1775 -1584.3033 -293.0519 0.0156 0.0503 -23.8135 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.2166999999999 AuxInfo=1/0/N:21,19,20,15,16,17,18,13,14,11,10,8,12,7,6,3,9,5,4,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2/rA:35N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2s3;s1s3;s4;;s3s7;s1s6;s5;s7s10;s7;s6;s9;s13;s14s15;s12;s12;s17;s18;s19s20;s8;s10;s11;s13;s14;s2;s2;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.289190 0.000000 2.499732 2.452298 0.000000 2.906224 1.382966 1.438703 0.000000 1.371719 3.758415 1.456296 2.481575 0.000000 2.499100 2.452723 2.474610 1.439137 2.811646 0.000000 4.247930 4.328502 2.477714 3.806920 2.878072 4.951135 0.000000 3.774234 2.931217 1.435803 2.528754 2.489102 3.816764 1.397607 0.000000 1.372121 3.761071 2.814829 2.484532 2.340302 1.457789 5.066701 4.246904 0.000000 2.404579 4.935905 2.484591 3.788402 1.439284 4.250920 2.461886 2.827654 3.650613 0.000000 3.688873 5.161895 2.853939 4.291975 2.468066 5.112322 1.441309 2.444640 4.807481 1.390405 0.000000 5.749323 5.281160 3.856483 5.053193 4.380057 6.314301 1.502100 2.524645 6.545155 3.829519 2.550478 0.000000 3.773786 2.933943 3.818300 2.531023 4.244730 1.436911 6.284836 5.055516 2.489062 5.683657 6.537210 7.579715 0.000000 2.403396 4.942926 4.254838 3.794576 3.649810 2.491274 6.464595 5.686433 1.440009 4.807698 6.074200 7.954455 2.834274 0.000000 4.230051 4.327093 4.940302 3.799744 5.049038 2.467227 7.414120 6.273861 2.859794 6.446920 7.473630 8.780029 1.393879 2.450139 0.000000 3.688020 5.170270 5.116917 4.298855 4.806906 2.860477 7.491008 6.540770 2.467567 6.074364 7.272137 8.945325 2.451888 1.391442 1.435276 0.000000 6.586650 5.952969 4.710918 5.829129 5.247566 7.098670 2.538806 3.408364 7.363339 4.679649 3.424564 1.419875 8.320714 8.759549 9.532899 9.728937 0.000000 6.586757 5.952413 4.710726 5.828784 5.247635 7.098430 2.538827 3.408074 7.363304 4.679950 3.424928 1.419872 8.320387 8.759566 9.532659 9.728853 2.443533 0.000000 7.979865 7.088956 6.049072 7.110577 6.630655 8.428087 3.838984 4.685734 8.749494 6.012941 4.696067 2.461941 9.608795 10.155032 10.857778 11.105651 1.413746 2.823385 0.000000 7.979954 7.088493 6.048924 7.110298 6.630710 8.427888 3.838998 4.685525 8.749466 6.013174 4.696331 2.461937 9.608515 10.155048 10.857570 11.105580 2.823381 1.413748 2.444336 0.000000 8.597173 7.597492 6.622261 7.675940 7.228602 9.024200 4.350800 5.213060 9.370803 6.584165 5.222085 2.848706 10.196334 10.790132 11.467406 11.738297 2.451445 2.451447 1.414212 1.414210 0.000000 4.694750 2.646675 2.209432 2.798711 3.494329 4.223485 2.135559 1.097546 4.947736 3.924585 3.427249 2.691724 5.261610 6.374419 6.583968 7.063555 3.414912 3.414380 4.513857 4.513458 4.977441 0.000000 2.577177 5.880991 3.460103 4.642842 2.164307 4.844811 3.467047 3.921702 3.944671 1.094400 2.176840 4.725334 6.234926 4.850091 6.804458 6.206142 5.511277 5.511696 6.799008 6.799346 7.363911 5.018833 0.000000 4.566191 6.233093 3.949486 5.387623 3.462384 6.180070 2.190858 3.429481 5.775884 2.162531 1.095655 2.743629 7.610829 6.969583 8.506159 8.222143 3.452892 3.453481 4.543140 4.543584 5.004956 4.316048 2.523413 0.000000 4.693691 2.648350 4.223770 2.799532 4.944565 2.209177 6.591104 5.260224 3.494146 6.369765 7.057857 7.755240 1.097571 3.931274 2.141138 3.435374 8.445901 8.445437 9.657027 9.656625 10.212919 5.236382 7.036879 8.150872 0.000000 2.573940 5.885598 4.845425 4.646389 3.941226 3.465065 6.819295 6.234227 2.164453 4.847789 6.203277 8.321269 3.928194 1.094393 3.458182 2.179961 9.126656 9.126794 10.529328 10.529449 11.169726 7.038058 4.641414 6.981163 5.025420 0.000000 4.893348 1.015021 2.669541 2.097409 4.109596 3.379905 3.958083 2.608021 4.579580 5.075488 5.022493 4.666916 3.948894 5.846597 5.342114 6.159856 5.278610 5.277924 6.310124 6.309554 6.770942 1.976178 6.105069 6.035440 3.606101 6.737191 0.000000 4.891168 1.014792 3.378401 2.095836 4.575160 2.667543 5.343291 3.945961 4.109408 5.838723 6.150988 6.270193 2.608288 5.080759 3.958648 5.029371 6.902608 6.902044 7.998987 7.998504 8.498077 3.604768 6.731925 7.229417 1.976209 6.108646 1.736662 0.000000 5.324986 4.989325 5.925071 4.689569 6.125003 3.459091 8.402437 7.207075 3.955103 7.532073 8.530934 9.728575 2.161903 3.436904 1.095352 2.195673 10.457910 10.457615 11.755925 11.755666 12.358224 7.416959 7.899774 9.574373 2.458641 4.362125 5.989306 4.429742 0.000000 4.564073 6.242241 6.183975 5.394508 5.774190 3.956050 8.522872 7.613736 3.461269 6.968648 8.221049 9.991060 3.437920 2.161618 2.193919 1.095653 10.771826 10.771783 12.157308 12.157272 12.798641 8.156319 6.982725 9.129942 4.326470 2.525036 7.238898 6.043867 2.520078 0.000000 6.307247 5.829741 4.570696 5.642119 5.043743 6.831205 2.741270 3.448926 7.058863 4.543247 3.464030 2.176665 8.034884 8.411765 9.201885 9.369909 1.096056 3.435848 2.180545 3.919435 3.444675 3.546392 5.337657 3.579883 8.192591 8.767063 5.246509 6.753190 10.122396 10.391063 0.000000 6.307450 5.828746 4.570352 5.641498 5.043875 6.830773 2.741309 3.448428 7.058806 4.543797 3.464669 2.176664 8.034294 8.411804 9.201453 9.369762 3.435850 1.096056 3.919439 2.180546 3.444675 3.545495 5.338425 3.580886 8.191755 8.767323 5.245296 6.752179 10.121865 10.390991 4.339505 0.000000 8.705059 7.762466 6.813757 7.825530 7.387770 9.125366 4.714070 5.498265 9.457329 6.777211 5.506042 3.451437 10.272043 10.843113 11.514535 11.775684 2.176695 3.919358 1.095984 3.439189 2.180239 5.294027 7.524166 5.318174 10.295482 11.214489 6.979977 8.635614 12.393410 12.818630 2.507616 5.015408 0.000000 8.705204 7.761718 6.813524 7.825081 7.387857 9.125041 4.714090 5.497951 9.457284 6.777576 5.506441 3.451434 10.271580 10.843141 11.514189 11.775566 3.919354 2.176694 3.439190 1.095984 2.180237 5.293425 7.524707 5.318845 10.294816 11.214690 6.979066 8.634823 12.392975 12.818570 5.015404 2.507614 4.347538 0.000000 9.692825 8.574274 7.702280 8.722623 8.324414 10.086982 5.446642 6.284919 10.461084 7.662209 6.291375 3.944549 11.232934 11.882604 12.520137 12.819195 3.445059 3.445060 2.181824 2.181822 1.095843 5.986631 8.415558 6.009467 11.207658 12.265506 7.708693 9.444281 13.393607 13.883093 4.350905 4.350904 2.514385 2.514383 0.000000 1.0084044 0.1387304 0.1275347 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= 228 228 228 229 229 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11935 NPrTT= 61908 LenC2= 10175 LenP2D= 32994. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 4.36D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 226 227 227 227 227 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -840.499264202658 -840.601976268889 -0.102712066231 -840.636215609642 -0.034239340753 -840.151797982846 0.484417626797 -840.743413680553 -0.591615697707 -840.787796353870 -0.044382673317 -840.790870669299 -0.003074315428 -840.791101413986 -0.000230744688 -840.791210291263 -0.000108877277 -840.791213744404 -0.000003453141 -840.791044685806 0.000169058599 -840.791045088805 -0.000000402999 -840.791044982073 0.000000106732 -840.791045189851 -0.000000207779 -840.791045208000 -0.000000018149 -840.791045209271 -0.000000001271 -840.791045209384 -0.000000000113 -840.791045209426 -0.000000000043 -840.791045209462 -0.000000000035 -840.791045209 19 8.380082095334e+02 -4.864929475345e+03 1.730794564146e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 939524096 MDV= 534873228 LenX= 534873228 LenY= 534816143 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.34947872e-01 -1.63502501e+00 -8.41481234e-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 32 33 34 35 7 7 6 6 6 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 1 -0.008967298 0.038394181 -0.000005993 -0.005732395 0.025322849 -0.000028624 0.011739707 -0.023070756 0.000023149 0.013906718 -0.060266287 0.000038056 -0.018865883 0.003409266 0.000014679 0.000075181 -0.026545436 -0.000007229 -0.011909298 -0.023940899 -0.000079602 0.014358370 0.002747892 0.000001174 0.014129228 0.011181314 -0.000009489 0.030175050 0.029278412 0.000001784 -0.021366038 0.033012283 -0.000002989 0.006446457 -0.002427775 0.000004176 -0.021964882 -0.008822891 0.000008318 -0.041031914 0.014089921 -0.000010858 0.005933188 -0.028504238 -0.000009699 -0.000358210 0.031538853 -0.000000846 0.002870981 -0.000570123 -0.012785142 0.003076627 -0.000651444 0.012849521 0.005870558 -0.001673890 -0.009412654 0.005772401 -0.001633190 0.009397482 0.013324856 -0.003728544 -0.000003075 0.001771705 -0.005829517 0.000001597 -0.005510405 0.002647647 -0.000003712 0.004986663 0.002098847 0.000005268 0.004344677 -0.006833040 0.000004566 0.003766821 0.004767913 -0.000002993 0.005896901 0.000507433 0.000005035 -0.005484240 -0.001781272 0.000002808 -0.004412340 -0.005021987 0.000000798 -0.005698684 0.003019917 -0.000000559 -0.005116094 0.001460497 -0.003385436 -0.005121589 0.001468056 0.003407703 0.003221763 -0.000912707 -0.005851840 0.003225405 -0.000913754 0.005845241 0.006646014 -0.001817529 -0.000010617 0.060266287 0.013116252 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -840.816674204913 -840.816686026601 -0.000011821687 -840.816677942815 0.000008083786 -840.816687462800 -0.000009519985 -840.816687907250 -0.000000444450 -840.816687918377 -0.000000011128 -840.816687920639 -0.000000002262 -840.816687921040 -0.000000000401 -840.816687921069 -0.000000000029 -840.816687921071 -0.000000000003 -840.816687921 10 8.364457225321e+02 -4.805983024281e+03 1.702268940137e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 939524096 MDV= 534873228 LenX= 534873228 LenY= 534816143 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.030986 -13.975021 -9.971376 -9.935364 -9.935319 -9.919580 -9.919492 -9.919354 -9.918500 -9.914923 -9.913473 -9.909907 -9.909812 -9.909366 -9.909306 -9.908446 -9.908434 -9.907710 -9.907312 -9.900479 -9.899852 -0.871119 -0.846145 -0.788237 -0.772329 -0.757488 -0.714153 -0.698653 -0.684211 -0.676325 -0.666386 -0.648210 -0.599278 -0.576064 -0.549586 -0.547081 -0.543495 -0.534234 -0.509175 -0.499339 -0.476965 -0.460856 -0.454152 -0.422787 -0.419967 -0.407579 -0.405496 -0.404392 -0.392822 -0.382812 -0.377509 -0.375281 -0.374824 -0.369391 -0.348438 -0.327604 -0.324265 -0.320178 -0.318458 -0.312744 -0.304774 -0.303104 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0.689841 0.708879 0.726787 0.735728 0.737193 0.775797 0.792432 0.795773 0.822703 0.833118 0.889059 0.901081 0.912811 0.914915 0.931604 0.938036 0.958635 0.965550 0.977035 0.986133 0.996026 1.014268 1.032119 1.032392 1.053442 1.083070 1.101775 1.118751 1.128025 1.138815 1.154746 1.157650 1.191418 1.206482 1.222682 1.237444 1.243870 1.255704 1.311796 1.316245 1.360897 1.410447 1.465631 1.485454 1.498489 1.541842 22.251236 22.390392 22.465376 22.517850 22.549070 22.556544 22.569742 22.596942 22.621392 22.644574 22.666155 22.669033 22.686934 22.697184 22.726400 22.759832 22.775147 22.785758 22.802074 31.475725 31.600254 22.046317 22.045397 15.955299 15.953423 15.953781 15.952702 15.952632 15.954324 15.953857 15.954647 15.953487 15.956223 15.955458 15.956423 15.955678 15.954584 15.955422 15.955748 15.954545 15.953792 15.954012 1.793218 1.874228 1.491868 1.504219 1.606221 1.694726 1.613372 1.596327 1.607510 1.686224 1.696683 1.606454 1.565524 1.518426 1.451296 1.527067 1.396869 1.405031 1.472619 1.209797 1.238551 1.344457 1.447336 1.356338 1.388540 1.335353 1.446899 1.332664 1.259432 1.013699 1.434981 1.176671 1.376602 1.418355 1.129106 1.000168 1.343258 1.266063 1.379886 1.317457 1.422979 1.595507 1.184194 1.176653 1.279175 1.175770 1.206415 1.232736 1.902308 1.495878 1.490007 1.428715 1.430604 1.452642 1.482142 1.700408 1.634728 1.379944 1.183801 1.556930 1.258860 1.773761 1.258624 1.182156 1.120674 1.159607 1.127470 1.110714 1.286100 1.664474 1.623950 1.335713 1.466309 1.404139 1.333100 1.473323 1.233636 1.353857 0.835757 1.747186 1.142562 1.071131 1.141432 1.706517 1.193751 1.430443 1.219436 1.411134 1.231332 1.520296 1.305705 1.459330 2.010093 1.363304 1.852554 1.242445 1.561563 1.367100 1.953633 1.541063 1.331193 1.700293 1.950923 1.402837 2.043110 1.758148 1.808241 1.674697 1.509181 1.476384 2.029782 1.871371 1.493156 1.805551 1.860661 1.997745 1.874099 1.866822 1.523177 2.102390 2.354456 2.219152 2.031803 2.287645 2.165433 1.580263 2.225160 2.381398 1.619045 1.797489 1.537514 1.713114 2.547875 2.313392 1.896138 2.413878 1.735219 2.261194 2.297764 1.856639 2.200604 2.118515 2.772653 2.613790 2.632631 2.104093 2.571162 3.010231 1.937076 2.887585 3.075406 2.253280 2.018341 2.711748 2.698609 2.168222 2.293297 2.157639 2.473999 2.588109 2.604731 2.634229 2.924281 2.975848 2.778722 3.047632 2.964474 2.850462 2.800215 2.979376 2.788515 2.926028 3.075172 2.854478 2.792143 2.812726 2.649066 2.938502 3.012738 2.734423 2.531801 2.633960 2.805608 2.686260 2.939756 3.021362 2.767780 2.795097 2.663737 2.901511 2.909289 3.434996 2.947218 2.963015 2.901337 4.160371 57.412970 57.407509 57.407503 57.411192 57.406604 57.407795 57.398879 57.409195 57.406945 57.403324 57.395052 57.401166 57.401033 57.400206 57.400941 57.394843 57.380944 57.383417 57.383031 80.071453 80.066753 8.364457225321D+02 PT1701.700S 2017-04-25T18:37:29.000+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 22 23 24 25 26 27 28 29 30 31 32 33 34 35 N N C C C 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 H 0.002959 -0.711132 0.296634 0.265983 -0.102323 0.264037 0.285895 -0.524367 -0.095420 -0.316062 -0.412878 0.271001 -0.367477 -0.325814 -0.297355 -0.236352 -0.402070 -0.402070 -0.228704 -0.228764 -0.247592 0.210068 0.266410 0.257042 0.193997 0.266341 0.323745 0.317446 0.234231 0.236369 0.252798 0.252824 0.233192 0.233193 0.234214 0.00000 -9.91958 -9.91949 -9.91935 -9.91850 -9.91492 -9.91347 -9.90991 -9.90981 -9.90937 -9.90931 -9.90845 -9.90843 -9.90771 -9.90731 -9.90048 -9.89985 -0.87112 -0.84615 -0.78824 -0.77233 -0.75749 -0.71415 -0.69865 -0.68421 -0.67633 -0.66639 -0.64821 -0.59928 -0.57606 -0.54959 -0.54708 -0.54349 -0.53423 -0.50917 -0.49934 -0.47697 -0.46086 -0.45415 -0.42279 -0.41997 -0.40758 -0.40550 -0.40439 -0.39282 -0.38281 -0.37751 -0.37528 -0.37482 -0.36939 -0.34844 -0.32760 -0.32426 -0.32018 -0.31846 -0.31274 -0.30477 -0.30310 -0.29564 -0.27736 -0.23291 -0.23085 -0.22788 -0.22559 -0.22160 -0.19354 -0.17105 -0.09023 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189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -14.03099 -13.97502 -9.97138 -9.93536 -9.93532 -9.91958 -9.91949 -9.91935 -9.91850 -9.91492 -9.91347 -9.90991 -9.90981 -9.90937 -9.90931 -9.90845 -9.90843 -9.90771 -9.90731 -9.90048 -9.89985 -0.87112 -0.84615 -0.78824 -0.77233 -0.75749 -0.71415 -0.69865 -0.68421 -0.67633 -0.66639 -0.64821 -0.59928 -0.57606 -0.54959 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0.25041 1.17437 0.81385 0.75123 0.47297 0.89615 0.77819 0.91835 -0.10745 0.21495 -0.15951 1.17436 0.81404 0.74844 0.54476 0.92150 0.92368 0.77329 0.04211 0.14919 0.26401 1.17440 0.81398 0.75635 0.54441 0.91026 0.95133 0.74493 0.03729 0.15024 0.23189 1.17440 0.81412 0.75195 0.54675 0.93008 0.91704 0.75983 0.09397 0.04896 0.24591 1.17442 0.81413 0.75500 0.54688 0.94381 0.90969 0.75022 0.12316 -0.03046 0.24938 1.17441 0.81401 0.75319 0.55000 0.90953 0.76696 0.92811 0.07258 0.23769 0.17800 1.17441 0.81401 0.75319 0.55000 0.90953 0.76695 0.92811 0.07258 0.23768 0.17802 1.17442 0.81415 0.75569 0.52083 0.90768 0.76183 0.93211 0.03203 0.23341 0.09001 1.17442 0.81415 0.75569 0.52083 0.90768 0.76184 0.93211 0.03202 0.23344 0.08999 1.17442 0.81417 0.75502 0.53599 0.92687 0.76541 0.90927 0.14735 0.24054 -0.02829 0.51877 0.27567 0.51225 0.22301 0.51448 0.23684 0.52040 0.29161 0.51245 0.22257 0.49444 0.17634 0.49504 0.18233 0.51625 0.25719 0.51562 0.25440 0.51491 0.23910 0.51491 0.23910 0.51594 0.25682 0.51594 0.25682 0.51587 0.25493 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 N N C C C 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 H -0.045484 -0.684072 0.299725 0.261146 -0.111086 0.276536 0.249470 -0.508180 -0.107401 -0.312982 -0.376837 0.246904 -0.355382 -0.315085 -0.283004 -0.236231 -0.384470 -0.384479 -0.222171 -0.222171 -0.240757 0.205562 0.264739 0.248681 0.187994 0.264979 0.329216 0.322632 0.226559 0.229981 0.245989 0.245989 0.227247 0.227246 0.229196 0.00000 4.17379929e-01 -1.73076265e+00 1.01131830e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0609 -4.3992 0.0003 4.5253 -104.5354 -110.4317 -122.6897 6.7920 -0.0019 -0.0043 8.0168 2.1205 -10.1374 6.7920 -0.0019 -0.0043 -14.9745 -26.5795 0.0357 -30.8272 -32.9139 0.0062 38.4839 3.7439 0.0201 -0.0078 -8462.9359 -1045.9818 -363.9228 -131.7842 0.1304 115.0582 0.0629 0.1926 0.0760 -1801.3594 -1666.8296 -302.3914 -0.0504 0.0750 -26.0629 0 -840.8166879 5.081E-9 7.877E-5 5.9603255,1.5765757,-7.5369012,5.0496556,-0.0014175,-0.003233 C01 [X(C19H14N2)] 0.4173799 -1.7307626 0.0001011 @ 0.000016274 -0.000012839 -0.000000181 -0.000013595 -0.000059767 -0.000000251 -0.000246242 0.000256303 0.000000657 -0.000034253 0.000172812 -0.000000769 0.000189384 -0.000259770 -0.000002035 0.000065865 0.000317082 -0.000000455 0.000038411 -0.000177775 0.000000825 0.000132802 -0.000056296 0.000002521 -0.000087163 -0.000315992 0.000001930 -0.000126276 0.000030715 0.000001115 0.000059213 0.000041976 -0.000001970 -0.000067740 0.000071888 -0.000002313 0.000041421 -0.000156252 0.000000223 0.000162488 0.000074159 -0.000000542 0.000042557 0.000014659 0.000000349 -0.000054088 0.000001384 -0.000000491 -0.000053784 0.000025637 0.000054585 -0.000055063 0.000022146 -0.000053488 0.000011448 0.000004103 -0.000025085 0.000011501 0.000003513 0.000026196 -0.000014823 0.000005404 -0.000000720 0.000007595 0.000044075 0.000000321 0.000029802 -0.000003173 -0.000000222 -0.000012273 0.000000198 -0.000000129 -0.000037782 0.000023982 -0.000000525 -0.000043083 -0.000025806 0.000000196 -0.000021556 -0.000005071 -0.000000157 0.000011176 -0.000007501 0.000000400 -0.000016811 0.000003451 -0.000000028 0.000001370 -0.000019802 0.000000351 0.000022839 -0.000011418 -0.000010774 0.000022718 -0.000011304 0.000010671 0.000006647 0.000001433 0.000008068 0.000006701 0.000001563 -0.000008273 0.000004320 0.000006284 0.000000003 256.2166999999999 AuxInfo=1/0/N:21,19,20,15,16,17,18,13,14,11,10,8,12,7,6,3,9,5,4,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2/rA:35N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2s3;s1s3;s4;;s3s7;s1s6;s5;s7s10;s7;s6;s9;s13;s14s15;s12;s12;s17;s18;s19s20;s8;s10;s11;s13;s14;s2;s2;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000022231 EM64L-G09RevD.01 25-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C19H14N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 256.2166999999999 0 1 AuxInfo=1/0/N:21,19,20,15,16,17,18,13,14,11,10,8,12,7,6,3,9,5,4,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2/rA:35N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2s3;s1s3;s4;;s3s7;s1s6;s5;s7s10;s7;s6;s9;s13;s14s15;s12;s12;s17;s18;s19s20;s8;s10;s11;s13;s14;s2;s2;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12865.inp" -scrdir="/scratch/" chk=000022231-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 000022231 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 14 14 12 12 12 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 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000327 0.000078 0.006556 0.001556 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.065840e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1426.4516480906 238 560 238 71 71 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 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.2166999999999 AuxInfo=1/0/N:21,19,20,15,16,17,18,13,14,11,10,8,12,7,6,3,9,5,4,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2/rA:35N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2s3;s1s3;s4;;s3s7;s1s6;s5;s7s10;s7;s6;s9;s13;s14s15;s12;s12;s17;s18;s19s20;s8;s10;s11;s13;s14;s2;s2;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.289190 0.000000 2.499732 2.452298 0.000000 2.906224 1.382966 1.438704 0.000000 1.371719 3.758415 1.456296 2.481575 0.000000 2.499100 2.452723 2.474610 1.439137 2.811646 0.000000 4.247931 4.328502 2.477714 3.806920 2.878072 4.951135 0.000000 3.774234 2.931216 1.435803 2.528753 2.489102 3.816764 1.397608 0.000000 1.372121 3.761070 2.814828 2.484532 2.340301 1.457789 5.066701 4.246903 0.000000 2.404579 4.935905 2.484591 3.788402 1.439285 4.250921 2.461886 2.827653 3.650613 0.000000 3.688873 5.161894 2.853939 4.291975 2.468066 5.112322 1.441309 2.444640 4.807481 1.390405 0.000000 5.749323 5.281159 3.856483 5.053192 4.380057 6.314300 1.502099 2.524645 6.545155 3.829518 2.550478 0.000000 3.773786 2.933944 3.818300 2.531023 4.244730 1.436911 6.284836 5.055516 2.489062 5.683657 6.537210 7.579715 0.000000 2.403397 4.942927 4.254838 3.794577 3.649810 2.491275 6.464596 5.686433 1.440010 4.807699 6.074201 7.954455 2.834275 0.000000 4.230051 4.327094 4.940302 3.799744 5.049038 2.467227 7.414121 6.273861 2.859794 6.446920 7.473630 8.780028 1.393879 2.450139 0.000000 3.688020 5.170271 5.116918 4.298856 4.806906 2.860478 7.491009 6.540769 2.467567 6.074364 7.272137 8.945325 2.451888 1.391442 1.435276 0.000000 6.586650 5.952969 4.710919 5.829129 5.247567 7.098670 2.538806 3.408365 7.363338 4.679649 3.424564 1.419876 8.320715 8.759549 9.532899 9.728937 0.000000 6.586758 5.952413 4.710726 5.828784 5.247635 7.098430 2.538827 3.408075 7.363304 4.679949 3.424928 1.419873 8.320387 8.759567 9.532659 9.728854 2.443533 0.000000 7.979865 7.088956 6.049072 7.110577 6.630655 8.428087 3.838984 4.685734 8.749493 6.012941 4.696067 2.461941 9.608795 10.155032 10.857778 11.105651 1.413746 2.823385 0.000000 7.979954 7.088493 6.048924 7.110297 6.630710 8.427887 3.838997 4.685525 8.749465 6.013173 4.696331 2.461938 9.608514 10.155048 10.857570 11.105580 2.823381 1.413747 2.444335 0.000000 8.597173 7.597492 6.622261 7.675940 7.228602 9.024200 4.350799 5.213061 9.370803 6.584165 5.222085 2.848706 10.196334 10.790132 11.467407 11.738297 2.451445 2.451447 1.414212 1.414210 0.000000 4.694750 2.646675 2.209432 2.798710 3.494329 4.223485 2.135559 1.097546 4.947735 3.924585 3.427249 2.691724 5.261610 6.374419 6.583968 7.063555 3.414913 3.414380 4.513857 4.513457 4.977441 0.000000 2.577177 5.880991 3.460103 4.642842 2.164307 4.844811 3.467048 3.921701 3.944671 1.094400 2.176839 4.725334 6.234926 4.850092 6.804458 6.206143 5.511277 5.511696 6.799008 6.799346 7.363911 5.018833 0.000000 4.566191 6.233092 3.949485 5.387623 3.462384 6.180070 2.190857 3.429480 5.775884 2.162530 1.095655 2.743628 7.610828 6.969583 8.506158 8.222143 3.452892 3.453481 4.543140 4.543584 5.004956 4.316047 2.523413 0.000000 4.693691 2.648350 4.223770 2.799532 4.944565 2.209177 6.591105 5.260223 3.494146 6.369765 7.057857 7.755240 1.097571 3.931275 2.141139 3.435374 8.445901 8.445437 9.657026 9.656625 10.212920 5.236381 7.036879 8.150872 0.000000 2.573941 5.885598 4.845425 4.646389 3.941226 3.465065 6.819296 6.234227 2.164454 4.847790 6.203277 8.321269 3.928193 1.094393 3.458182 2.179961 9.126657 9.126795 10.529328 10.529448 11.169726 7.038058 4.641414 6.981163 5.025420 0.000000 4.893349 1.015021 2.669542 2.097409 4.109596 3.379905 3.958083 2.608021 4.579580 5.075489 5.022493 4.666915 3.948895 5.846598 5.342114 6.159857 5.278611 5.277924 6.310124 6.309554 6.770942 1.976178 6.105070 6.035440 3.606101 6.737191 0.000000 4.891168 1.014792 3.378401 2.095836 4.575160 2.667543 5.343291 3.945960 4.109408 5.838723 6.150988 6.270193 2.608288 5.080759 3.958648 5.029371 6.902608 6.902044 7.998986 7.998504 8.498077 3.604768 6.731925 7.229416 1.976209 6.108645 1.736662 0.000000 5.324986 4.989326 5.925071 4.689569 6.125003 3.459091 8.402437 7.207075 3.955103 7.532074 8.530934 9.728574 2.161902 3.436904 1.095351 2.195673 10.457911 10.457615 11.755925 11.755666 12.358225 7.416959 7.899774 9.574373 2.458642 4.362125 5.989306 4.429742 0.000000 4.564073 6.242241 6.183976 5.394508 5.774191 3.956051 8.522873 7.613736 3.461270 6.968649 8.221049 9.991060 3.437920 2.161618 2.193920 1.095653 10.771827 10.771784 12.157308 12.157272 12.798641 8.156319 6.982726 9.129942 4.326470 2.525036 7.238898 6.043868 2.520078 0.000000 6.307246 5.829741 4.570695 5.642119 5.043743 6.831204 2.741270 3.448927 7.058862 4.543247 3.464030 2.176665 8.034884 8.411765 9.201885 9.369909 1.096056 3.435849 2.180546 3.919435 3.444676 3.546392 5.337657 3.579883 8.192591 8.767063 5.246509 6.753190 10.122396 10.391062 0.000000 6.307451 5.828746 4.570353 5.641498 5.043876 6.830773 2.741310 3.448429 7.058806 4.543797 3.464669 2.176665 8.034294 8.411804 9.201454 9.369763 3.435851 1.096056 3.919439 2.180546 3.444676 3.545495 5.338426 3.580886 8.191755 8.767324 5.245297 6.752179 10.121866 10.390992 4.339506 0.000000 8.705059 7.762465 6.813757 7.825530 7.387770 9.125366 4.714071 5.498266 9.457329 6.777211 5.506043 3.451438 10.272043 10.843113 11.514535 11.775684 2.176695 3.919358 1.095984 3.439189 2.180240 5.294027 7.524166 5.318174 10.295482 11.214490 6.979977 8.635614 12.393410 12.818630 2.507617 5.015409 0.000000 8.705204 7.761718 6.813525 7.825081 7.387858 9.125041 4.714090 5.497951 9.457284 6.777576 5.506441 3.451434 10.271580 10.843141 11.514190 11.775566 3.919355 2.176694 3.439190 1.095985 2.180238 5.293425 7.524707 5.318845 10.294816 11.214691 6.979066 8.634823 12.392976 12.818571 5.015405 2.507614 4.347539 0.000000 9.692826 8.574274 7.702280 8.722623 8.324415 10.086983 5.446642 6.284920 10.461084 7.662209 6.291376 3.944550 11.232935 11.882605 12.520137 12.819195 3.445060 3.445061 2.181825 2.181823 1.095843 5.986631 8.415558 6.009468 11.207658 12.265507 7.708694 9.444281 13.393607 13.883093 4.350906 4.350904 2.514386 2.514383 0.000000 C19H14N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.2166999999999 AuxInfo=1/0/N:21,19,20,15,16,17,18,13,14,11,10,8,12,7,6,3,9,5,4,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2/rA:35N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2s3;s1s3;s4;;s3s7;s1s6;s5;s7s10;s7;s6;s9;s13;s14s15;s12;s12;s17;s18;s19s20;s8;s10;s11;s13;s14;s2;s2;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0084043 0.1387304 0.1275347 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= 11935 NPrTT= 61908 LenC2= 10175 LenP2D= 32994. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 4.36D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 227 227 227 227 227 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -840.550889103903 -840.643928424521 -0.093039320618 -840.673482124529 -0.029553700007 -840.227348466718 0.446133657811 -840.774690180284 -0.547341713566 -840.813218557848 -0.038528377564 -840.816501192907 -0.003282635059 -840.816669741339 -0.000168548432 -840.816766735409 -0.000096994069 -840.816771935308 -0.000005199899 -840.816684406100 0.000087529208 -840.816684639836 -0.000000233736 -840.816684664258 -0.000000024423 -840.816684778449 -0.000000114191 -840.816684808475 -0.000000030026 -840.816684809587 -0.000000001112 -840.816684809727 -0.000000000140 -840.816684809739 -0.000000000013 -840.816684809737 0.000000000003 -840.816684810 19 8.364457439768e+02 -4.805983018346e+03 1.702268941469e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477101. IVT= 191800 IEndB= 191800 NGot= 939524096 MDV= 534872836 LenX= 534872836 LenY= 534815751 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= 28441 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523504 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411295810. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.19D-14 1.00D-09 XBig12= 1.09D+03 2.25D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.19D-14 1.00D-09 XBig12= 2.63D+02 2.61D+00. 105 vectors produced by pass 2 Test12= 1.19D-14 1.00D-09 XBig12= 1.19D+00 1.06D-01. 105 vectors produced by pass 3 Test12= 1.19D-14 1.00D-09 XBig12= 1.11D-03 3.25D-03. 89 vectors produced by pass 4 Test12= 1.19D-14 1.00D-09 XBig12= 2.81D-07 5.40D-05. 16 vectors produced by pass 5 Test12= 1.19D-14 1.00D-09 XBig12= 2.69D-11 6.58D-07. 3 vectors produced by pass 6 Test12= 1.19D-14 1.00D-09 XBig12= 4.50D-15 7.48D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 528 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 242.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 405.311 -4.031 196.626 0.001 0.007 125.169 740.257 -0.149 495.153 0.002 0.014 236.505 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2926.500S 2017-04-25T18:49:53.000+02:00 -14.03099 -13.97502 -9.97138 -9.93536 -9.93532 -9.91958 -9.91949 -9.91935 -9.91850 -9.91492 -9.91347 -9.90991 -9.90981 -9.90937 -9.90931 -9.90845 -9.90843 -9.90771 -9.90731 -9.90048 -9.89985 -0.87112 -0.84615 -0.78824 -0.77233 -0.75749 -0.71415 -0.69865 -0.68421 -0.67632 -0.66639 -0.64821 -0.59928 -0.57606 -0.54959 -0.54708 -0.54349 -0.53423 -0.50917 -0.49934 -0.47696 -0.46086 -0.45415 -0.42279 -0.41997 -0.40758 -0.40550 -0.40439 -0.39282 -0.38281 -0.37751 -0.37528 -0.37482 -0.36939 -0.34844 -0.32760 -0.32426 -0.32018 -0.31846 -0.31274 -0.30477 -0.30310 -0.29564 -0.27736 -0.23291 -0.23085 -0.22788 -0.22559 -0.22160 -0.19354 -0.17105 -0.09023 -0.04703 -0.04155 -0.04065 -0.02976 0.00280 0.02008 0.03228 0.06809 0.09262 0.09376 0.09489 0.11120 0.11559 0.12913 0.13524 0.13842 0.14077 0.14734 0.14748 0.15497 0.15640 0.16083 0.17215 0.17519 0.18369 0.19688 0.20942 0.20982 0.21396 0.22088 0.22740 0.23398 0.24154 0.24800 0.24828 0.25525 0.26234 0.26509 0.27821 0.28139 0.29296 0.29622 0.29925 0.29998 0.30486 0.31591 0.31933 0.32086 0.33288 0.33894 0.34839 0.35150 0.35352 0.35482 0.35868 0.36627 0.36967 0.37398 0.37813 0.37868 0.38440 0.38559 0.39036 0.39943 0.40049 0.40830 0.41223 0.41692 0.42037 0.43151 0.43568 0.43754 0.44478 0.45294 0.45593 0.46291 0.46510 0.47034 0.48758 0.49751 0.50369 0.51260 0.51893 0.53784 0.55714 0.56641 0.56918 0.58462 0.58544 0.59274 0.60683 0.61290 0.62089 0.62664 0.62991 0.64615 0.66057 0.66749 0.68533 0.68984 0.70888 0.72679 0.73573 0.73719 0.77580 0.79243 0.79577 0.82270 0.83312 0.88906 0.90108 0.91281 0.91491 0.93160 0.93804 0.95863 0.96555 0.97704 0.98613 0.99603 1.01427 1.03212 1.03239 1.05344 1.08307 1.10178 1.11875 1.12802 1.13882 1.15475 1.15765 1.19142 1.20648 1.22268 1.23744 1.24387 1.25571 1.31180 1.31625 1.36090 1.41045 1.46563 1.48545 1.49849 1.54184 22.25124 22.39039 22.46538 22.51785 22.54907 22.55654 22.56974 22.59694 22.62139 22.64457 22.66616 22.66903 22.68693 22.69718 22.72640 22.75983 22.77515 22.78576 22.80207 31.47573 31.60025 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 N N C C C 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 H -0.045488 -0.684073 0.299710 0.261149 -0.111074 0.276531 0.249464 -0.508160 -0.107389 -0.312982 -0.376842 0.246913 -0.355386 -0.315090 -0.283002 -0.236230 -0.384474 -0.384483 -0.222171 -0.222171 -0.240759 0.205558 0.264739 0.248681 0.187993 0.264980 0.329215 0.322631 0.226558 0.229981 0.245990 0.245989 0.227247 0.227246 0.229196 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 N N C C C C C C C C C C C C C C C C C C C -0.045488 -0.032227 0.299710 0.261149 -0.111074 0.276531 0.249464 -0.302601 -0.107389 -0.048242 -0.128162 0.246913 -0.167392 -0.050110 -0.056444 -0.006249 -0.138484 -0.138494 0.005076 0.005075 -0.011563 0.00000 -4.10159913e-01 -1.73248541e+00 2.30667910e-04 4.05311005e+02 -4.03092657e+00 1.96625832e+02 1.00701349e-03 7.16955513e-03 1.25168807e+02 -52.4928 -1.9903 -0.0007 -0.0005 -0.0001 3.9520 13.0238 32.1781 56.3451 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -52.4620 31.6932 56.3428 80.5922 105.0839 133.9419 199.9282 219.2597 224.8818 285.5526 302.0550 348.8167 359.0662 396.6413 397.8508 414.3277 423.2165 441.0840 450.7523 495.6192 519.7006 545.7255 547.2842 563.2151 595.0117 607.6168 617.2059 637.7622 672.1665 684.4509 706.6592 727.0250 746.7503 756.4557 772.2394 798.4767 830.5386 843.9422 852.9233 855.0385 861.2778 873.2855 911.8347 922.7162 946.9712 973.9062 981.6163 987.6952 991.4909 994.8570 1013.6644 1019.8169 1043.1477 1076.2815 1102.7062 1115.1026 1122.4457 1155.3302 1171.6547 1172.5162 1185.8443 1231.5427 1250.0425 1276.7461 1286.2035 1299.2104 1307.7310 1344.9944 1367.2728 1378.8138 1399.6893 1427.4302 1430.4656 1451.0465 1461.8947 1484.7949 1493.8069 1517.3434 1545.2201 1556.4222 1582.1984 1610.4056 1617.4820 1633.1435 1652.3532 3102.8854 3108.2309 3122.0197 3127.8009 3133.6453 3136.4945 3140.3653 3148.8216 3153.1987 3163.9919 3165.5174 3169.1939 3577.4654 3710.4017 3.8787 5.1273 5.1428 4.1032 4.0549 3.7739 4.8405 6.5298 4.9975 5.0972 4.3582 3.6584 1.1541 4.0301 2.8453 3.4764 6.4363 1.3433 5.4178 2.1959 5.6458 3.8757 3.9449 4.9349 3.6500 7.0545 5.4508 6.1129 4.9165 6.0168 1.7444 4.7248 3.2547 1.4677 2.0733 2.3550 3.5890 1.6139 1.2519 5.9309 1.6471 2.0368 3.0770 1.6911 1.3684 1.3831 1.3328 6.0555 1.3277 1.3150 3.1599 2.3582 1.9262 1.6027 3.2460 2.1532 1.5857 1.3453 1.0533 1.2612 1.1146 1.4531 2.3648 2.5034 1.8993 4.4011 1.3777 2.0164 6.6634 4.6300 4.2102 2.2038 3.2064 2.6479 3.4781 3.8062 3.3640 6.3025 6.9776 6.8542 5.9864 6.1855 6.1147 5.9093 1.2527 1.0871 1.0899 1.0844 1.0877 1.0877 1.0883 1.0925 1.0969 1.0941 1.1017 1.0970 1.0994 1.0452 1.1028 0.0063 0.0030 0.0096 0.0157 0.0264 0.0399 0.1140 0.1850 0.1489 0.2449 0.2343 0.2623 0.0877 0.3736 0.2654 0.3516 0.6792 0.1540 0.6486 0.3178 0.8984 0.6801 0.6962 0.9223 0.7614 1.5345 1.2234 1.4649 1.3088 1.6607 0.5132 1.4714 1.0693 0.4948 0.7285 0.8846 1.4586 0.6773 0.5366 2.5547 0.7199 0.9152 1.5073 0.8483 0.7230 0.7729 0.7566 3.4806 0.7690 0.7668 1.9130 1.4450 1.2349 1.0939 2.3255 1.5775 1.1771 1.0580 0.8520 1.0216 0.9235 1.2985 2.1772 2.4043 1.8512 4.3769 1.3882 2.1492 7.3394 5.1862 4.8597 2.6457 3.8656 3.2849 4.3795 4.9439 4.4227 8.5494 9.8161 9.7828 8.8296 9.4513 9.4256 9.2862 2.0151 6.1668 6.2036 6.2277 6.2693 6.2933 6.3077 6.3479 6.4076 6.4094 6.4983 6.4764 6.5058 7.8816 8.9453 0.0541 0.0601 0.3232 0.0043 0.5175 9.0401 0.8662 0.7488 0.4518 0.0001 0.9811 4.6298 0.8229 2.0052 0.0159 0.8461 0.1342 205.4830 2.0933 0.5340 0.8086 0.6251 14.9822 1.8159 37.5516 0.3115 8.4336 8.4508 1.8184 0.8673 56.7670 2.6457 0.0906 98.8909 38.5171 2.0183 1.9896 39.1952 0.8839 4.3051 12.3191 2.1759 5.2945 2.4838 1.3926 0.0015 0.7320 2.5697 0.5832 0.0676 2.3511 15.2606 6.4077 7.8868 19.7327 0.5403 5.3505 12.4126 0.0226 1.6804 3.7216 0.7212 1.3909 1.2276 0.5231 16.9375 0.6195 1.6719 0.1009 24.9762 56.7944 7.2147 0.4557 29.8747 31.2703 84.6604 8.2110 44.9933 72.4130 45.0723 1.4964 2.7641 25.6888 1.1337 279.7461 13.9430 18.5706 3.0039 0.3912 11.9972 7.1334 18.3460 38.7514 26.4082 29.6931 14.3746 30.5179 57.4402 25.5042 7 7 6 6 6 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 1 0.00 0.00 0.05 0.00 0.00 -0.09 0.00 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 0.00 -0.06 0.00 0.00 0.01 0.00 0.00 0.11 0.00 0.00 0.12 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 0.00 0.00 -0.06 0.22 0.00 0.06 -0.22 0.00 -0.06 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