Gaussian 09 GINC-KIMIK2123 CBGUSER 000044273 EM64L-G09RevD.01 11-May-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 254.22069999999985 0 1 AuxInfo=1/0/N:13,20,19,18,16,14,17,15,11,10,8,21,4,9,7,12,3,6,2,5,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1/rA:34N1C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C2HHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s5;s2s7;s6;s3;s9s10;s5;s4;s7;s6;s9;s12;s14s17;s15;s16s19;s1s12;s8;s10;s11;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6965.inp" -scrdir="/scratch/" chk=000044273.chk nprocshared=8 mem=31GB #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 000044273 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 14 12 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 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 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 2 0 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 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 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 19 19 20 21 3 6 8 4 10 5 13 7 12 9 15 8 14 22 11 16 11 23 24 17 21 25 26 27 18 28 19 29 20 30 18 31 32 20 33 34 1.1554 1.4165 1.4409 1.4185 1.4059 1.3975 1.4014 1.5079 1.4064 1.4055 1.4195 1.4178 1.408 1.4058 1.0887 1.3966 1.4054 1.3908 1.0791 1.0888 1.3947 1.4355 1.0952 1.095 1.0844 1.3951 1.0881 1.3977 1.0869 1.3913 1.0886 1.3909 1.088 1.086 1.386 1.0861 1.0858 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 6 2 2 4 3 3 5 4 4 7 2 2 9 5 5 8 2 2 7 6 6 11 3 3 11 9 9 10 5 5 17 4 4 4 25 25 26 7 7 18 6 6 19 9 9 20 12 12 18 14 14 17 15 15 20 16 16 19 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 6 8 8 4 10 10 5 13 13 7 12 12 9 15 15 8 14 14 7 22 22 11 16 16 11 23 23 10 24 24 17 21 21 25 26 27 26 27 27 18 28 28 19 29 29 20 30 30 18 31 31 17 32 32 20 33 33 19 34 34 119.1847 116.6363 124.1791 120.6632 119.9367 119.4001 121.6996 116.9974 121.303 118.9042 121.6293 119.4665 119.2189 124.2024 116.5787 119.1713 119.1623 121.6663 122.9254 119.8334 117.2412 119.9092 120.6437 119.4471 120.9407 126.9164 112.1429 120.8098 120.5672 118.6231 120.6995 125.2831 114.0174 109.6073 109.6011 120.2018 114.0342 101.6206 101.6553 120.812 120.4763 118.7117 122.2134 121.1485 116.6381 121.0233 120.548 118.4287 119.9135 121.3889 118.6976 119.9462 119.9711 120.0827 119.9831 119.9037 120.1132 119.5577 120.1773 120.2649 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A61 A62 1 1 21 21 12 12 10 10 -1 -2 180.0029 estimate D2E/DX2|estimate D2E/DX2 180.0075 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 6 6 8 8 3 3 8 8 3 3 6 6 2 2 10 10 2 2 4 4 3 3 13 13 3 3 3 5 5 5 4 4 12 12 4 4 7 7 2 2 15 15 2 2 9 9 5 5 14 14 5 5 8 8 6 6 16 16 6 6 11 11 3 3 23 23 5 5 21 21 7 7 28 28 6 6 29 29 9 9 30 30 12 12 31 31 15 15 33 33 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 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 3 3 3 3 6 6 6 6 8 8 8 8 4 4 4 4 10 10 10 10 5 5 5 5 13 13 13 13 13 13 7 7 7 7 12 12 12 12 9 9 9 9 15 15 15 15 8 8 8 8 14 14 14 14 11 11 11 11 16 16 16 16 11 11 11 11 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 20 20 20 20 4 10 4 10 9 15 9 15 7 22 7 22 5 13 5 13 11 23 11 23 7 12 7 12 25 26 27 25 26 27 8 14 8 14 17 21 17 21 11 16 11 16 19 29 19 29 2 22 2 22 18 28 18 28 10 24 10 24 20 30 20 30 9 24 9 24 18 31 18 31 17 32 17 32 20 33 20 33 19 34 19 34 14 32 14 32 16 34 16 34 179.9953 0.0047 -0.0047 -179.9953 -0.0046 179.9951 179.9954 -0.0049 0.0048 180.0 -179.9952 0.0 0.0001 -179.9911 179.9907 -0.0005 0.0 -179.9993 -179.9907 0.0101 0.0046 179.9952 179.9955 -0.0139 117.0944 -117.0459 0.0452 -62.8969 62.9628 -179.9461 -0.0045 179.9907 -179.9953 -0.0001 -179.9952 -0.0099 -0.0047 179.9807 -0.0002 -179.9954 -179.9999 0.0048 179.9905 -0.001 -0.0097 179.9988 -0.0002 -179.9955 -179.9953 0.0094 0.0192 179.9952 -179.9857 -0.0097 0.0049 -179.9986 -179.9998 -0.0033 -0.0002 179.9986 -179.9954 0.0033 -0.0049 179.9986 179.9944 -0.0021 -0.0095 180.0 -179.9964 0.0131 -0.0335 179.9949 179.99 0.0185 0.0099 -179.9948 -179.9983 -0.0029 0.0 179.9987 -179.9988 -0.0001 0.0284 180.0 -179.9808 -0.0093 -0.0047 179.9966 179.9999 0.0013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 199 204 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 34 34 34 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= 11628 NPrTT= 60511 LenC2= 10316 LenP2D= 34091. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.14D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00662 0.01488 0.01619 0.01738 0.01775 0.01815 0.01905 0.01937 0.01947 0.01991 0.01995 0.02000 0.02006 0.02028 0.02038 0.02060 0.02077 0.02085 0.02087 0.02108 0.02146 0.02156 0.02170 0.02175 0.02179 0.02189 0.02189 0.02202 0.02241 0.06877 0.06891 0.08962 0.13507 0.15949 0.15969 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16036 0.16210 0.21994 0.22119 0.22410 0.22570 0.23293 0.23741 0.24312 0.24449 0.24755 0.24961 0.24997 0.25022 0.28239 0.31707 0.34172 0.34232 0.34709 0.34939 0.34969 0.35004 0.35027 0.35045 0.35188 0.35253 0.35273 0.35304 0.35521 0.36250 0.37111 0.38205 0.40025 0.40507 0.40837 0.41002 0.42213 0.42529 0.43406 0.43510 0.44066 0.44454 0.44855 0.45424 0.45504 0.45669 0.45808 0.46245 0.46759 0.47330 0.54559 0.68677 1.24782 RFO step: Lambda=-9.65853268D-07. 1 2 0.00042886 0.00000013 0.00000011 0.00000003 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 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 A62 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 2.26317 2.76070 2.78604 2.65133 2.70946 2.74832 2.72025 2.87198 2.75496 2.76011 2.71631 2.69654 2.67872 2.71361 2.06763 2.73283 2.69596 2.60505 2.06244 2.07209 2.66519 2.72531 2.08628 2.08629 2.07289 2.62839 2.07143 2.65312 2.06715 2.64796 2.07181 2.68821 2.06854 2.06741 2.68739 2.06993 2.06950 2.10045 2.06250 2.12023 2.11092 2.04610 2.12617 2.09048 2.10481 2.08790 2.07136 2.18669 2.02514 2.08274 2.14511 2.05533 2.09678 2.11035 2.07605 2.13434 2.10448 2.04437 2.07768 2.09800 2.10750 2.13382 2.09023 2.05913 2.12558 2.06434 2.09327 2.11292 2.18870 1.98157 1.94529 1.94533 1.97290 1.86385 1.86517 1.86522 2.11718 2.06388 2.10212 2.11954 2.09980 2.06384 2.10856 2.07384 2.10078 2.12128 2.07019 2.09172 2.07950 2.11282 2.09086 2.10129 2.09001 2.09189 2.08365 2.10294 2.09660 3.25348 3.14146 3.14156 -0.00006 -0.00002 3.14155 0.00003 -3.14157 -3.14158 0.00000 -0.00008 3.14154 3.14153 -0.00004 0.00014 -3.14140 -3.14143 0.00021 0.00004 -3.14149 -3.14157 0.00008 -0.00017 3.14141 3.14138 -0.00023 2.10178 -2.10080 0.00054 -1.03977 1.04084 -3.14101 0.00007 -3.14151 -3.14151 0.00010 3.14151 -0.00018 -0.00009 3.14140 0.00002 -3.14159 -3.14157 0.00001 3.14159 0.00000 -0.00001 3.14158 0.00005 -3.14156 -3.14155 0.00002 -0.00003 3.14157 3.14158 -0.00001 -0.00004 3.14154 3.14157 -0.00003 0.00000 3.14159 3.14158 -0.00002 0.00001 -3.14157 3.14154 -0.00004 0.00002 3.14159 -3.14148 0.00009 -0.00005 3.14159 3.14154 -0.00001 0.00001 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00005 -3.14158 -3.14151 0.00004 0.00000 3.14159 -3.14159 0.00000 0.00005 0.00008 0.00016 -0.00007 0.00016 0.00027 0.00014 0.00005 -0.00006 0.00011 0.00001 0.00004 0.00001 0.00012 0.00000 0.00018 0.00008 -0.00013 0.00000 0.00003 -0.00006 -0.00013 0.00000 0.00000 0.00008 -0.00005 0.00003 0.00000 0.00001 0.00000 0.00003 0.00013 0.00003 0.00004 0.00012 0.00004 0.00004 0.00001 0.00005 -0.00006 -0.00002 -0.00008 0.00010 -0.00009 0.00019 -0.00009 0.00003 0.00000 -0.00003 0.00001 -0.00002 0.00002 0.00005 0.00002 -0.00007 -0.00002 0.00004 -0.00002 0.00000 0.00002 -0.00002 0.00006 -0.00013 0.00008 0.00001 -0.00006 0.00005 0.00003 -0.00013 0.00010 0.00007 0.00008 -0.00013 -0.00010 0.00004 0.00004 0.00000 -0.00001 0.00001 -0.00002 -0.00002 0.00004 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00006 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 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 0.00007 0.00003 -0.00013 0.00003 -0.00004 -0.00005 0.00002 -0.00001 0.00006 0.00005 0.00009 0.00006 0.00001 0.00013 0.00006 0.00000 0.00009 0.00001 0.00002 -0.00003 0.00005 0.00005 0.00008 0.00004 0.00002 0.00003 0.00001 0.00004 0.00002 0.00010 0.00001 0.00002 0.00007 0.00002 0.00003 -0.00005 -0.00002 0.00007 0.00007 0.00012 -0.00018 -0.00001 -0.00006 0.00008 0.00002 -0.00009 0.00007 -0.00003 0.00000 0.00003 0.00000 -0.00004 0.00004 -0.00005 0.00003 0.00002 0.00002 -0.00002 -0.00001 -0.00007 -0.00019 0.00027 0.00001 -0.00003 0.00002 -0.00002 -0.00019 0.00021 0.00008 0.00008 -0.00030 -0.00005 0.00010 0.00010 -0.00001 -0.00003 0.00004 -0.00002 0.00000 0.00002 0.00000 -0.00002 0.00002 -0.00002 -0.00002 0.00004 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00019 -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 -0.00002 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0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00027 -0.00024 0.00001 0.00026 -0.00025 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 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 2.26328 2.76091 2.78660 2.65112 2.70966 2.74908 2.72069 2.87211 2.75485 2.76052 2.71627 2.69665 2.67877 2.71394 2.06761 2.73334 2.69613 2.60460 2.06247 2.07220 2.66501 2.72493 2.08628 2.08629 2.07311 2.62822 2.07152 2.65309 2.06716 2.64794 2.07191 2.68850 2.06863 2.06754 2.68769 2.07006 2.06961 2.10047 2.06267 2.12005 2.11100 2.04580 2.12638 2.09013 2.10530 2.08776 2.07145 2.18688 2.02486 2.08279 2.14501 2.05539 2.09698 2.11049 2.07571 2.13414 2.10482 2.04423 2.07767 2.09810 2.10741 2.13411 2.08904 2.06004 2.12554 2.06389 2.09376 2.11311 2.18810 1.98197 1.94579 1.94583 1.97193 1.86292 1.86562 1.86567 2.11722 2.06368 2.10228 2.11943 2.09966 2.06409 2.10844 2.07372 2.10103 2.12126 2.07005 2.09187 2.07943 2.11296 2.09080 2.10136 2.09004 2.09178 2.08365 2.10299 2.09655 3.25284 3.14179 3.14155 -0.00007 -0.00002 3.14154 0.00003 -3.14156 -3.14157 0.00001 -0.00008 3.14154 3.14153 -0.00004 0.00015 -3.14140 -3.14142 0.00022 0.00005 -3.14149 -3.14157 0.00008 -0.00017 3.14141 3.14138 -0.00023 2.10205 -2.10104 0.00055 -1.03950 1.04059 -3.14100 0.00007 -3.14151 -3.14151 0.00010 3.14151 -0.00019 -0.00010 3.14140 0.00002 -3.14159 -3.14157 0.00001 3.14159 0.00000 -0.00001 3.14158 0.00005 -3.14156 -3.14155 0.00002 -0.00003 3.14157 3.14157 -0.00001 -0.00004 3.14154 3.14157 -0.00003 0.00000 -3.14159 3.14157 -0.00002 0.00001 -3.14157 3.14154 -0.00004 0.00003 3.14159 -3.14147 0.00008 -0.00003 3.14159 3.14155 -0.00001 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00004 -3.14159 -3.14152 0.00004 0.00000 -3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000269 0.000052 0.002070 0.000429 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.909013e-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 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 19 19 20 21 3 6 8 4 10 5 13 7 12 9 15 8 14 22 11 16 11 23 24 17 21 25 26 27 18 28 19 29 20 30 18 31 32 20 33 34 1.1976 1.4609 1.4743 1.403 1.4338 1.4543 1.4395 1.5198 1.4579 1.4606 1.4374 1.4269 1.4175 1.436 1.0941 1.4462 1.4266 1.3785 1.0914 1.0965 1.4104 1.4422 1.104 1.104 1.0969 1.3909 1.0962 1.404 1.0939 1.4012 1.0964 1.4225 1.0946 1.094 1.4221 1.0954 1.0951 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 3 3 6 2 2 4 3 3 5 4 4 7 2 2 9 5 5 8 2 2 7 6 6 11 3 3 11 9 9 10 5 5 17 4 4 4 25 25 26 7 7 18 6 6 19 9 9 20 12 12 18 14 14 17 15 15 20 16 16 19 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 6 8 8 4 10 10 5 13 13 7 12 12 9 15 15 8 14 14 7 22 22 11 16 16 11 23 23 10 24 24 17 21 21 25 26 27 26 27 27 18 28 28 19 29 29 20 30 30 18 31 31 17 32 32 20 33 33 19 34 34 120.3469 118.1727 121.4804 120.9466 117.2327 121.8207 119.7754 120.5967 119.6278 118.68 125.2881 116.0319 119.3322 122.9058 117.7619 120.1369 120.9142 118.9489 122.2884 120.5779 117.1337 119.0424 120.2067 120.7509 122.259 119.7616 117.9794 121.7868 118.2779 119.9353 121.0611 125.4031 113.5358 111.4572 111.4593 113.0388 106.7907 106.8662 106.8692 121.3057 118.2516 120.4427 121.4408 120.3097 118.2495 120.8115 118.8224 120.3661 121.5404 118.6131 119.8465 119.1467 121.0557 119.7976 120.3948 119.749 119.8562 119.3843 120.4894 120.1263 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A61 1 21 12 10 -1 186.4104 -DE/DX|=|-0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 6 6 8 8 3 3 8 8 3 3 6 6 2 2 10 10 2 2 4 4 3 3 13 13 3 3 3 5 5 5 4 4 12 12 4 4 7 7 2 2 15 15 2 2 9 9 5 5 14 14 5 5 8 8 6 6 16 16 6 6 11 11 3 3 23 23 5 5 21 21 7 7 28 28 6 6 29 29 9 9 30 30 12 12 31 31 15 15 33 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 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 3 3 3 3 6 6 6 6 8 8 8 8 4 4 4 4 10 10 10 10 5 5 5 5 13 13 13 13 13 13 7 7 7 7 12 12 12 12 9 9 9 9 15 15 15 15 8 8 8 8 14 14 14 14 11 11 11 11 16 16 16 16 11 11 11 11 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 20 20 20 4 10 4 10 9 15 9 15 7 22 7 22 5 13 5 13 11 23 11 23 7 12 7 12 25 26 27 25 26 27 8 14 8 14 17 21 17 21 11 16 11 16 19 29 19 29 2 22 2 22 18 28 18 28 10 24 10 24 20 30 20 30 9 24 9 24 18 31 18 31 17 32 17 32 20 33 20 33 19 34 19 34 14 32 14 32 16 34 16 179.9979 -0.0032 -0.0011 179.9978 0.0015 -179.9988 -179.9995 0.0002 -0.0044 179.9968 179.9966 -0.0022 0.0081 -179.9891 -179.9908 0.012 0.0023 -179.9943 -179.9988 0.0047 -0.0095 179.9898 179.9877 -0.013 120.423 -120.367 0.0307 -59.5742 59.6358 -179.9665 0.0042 -179.9952 -179.9951 0.0055 179.9953 -0.0106 -0.0053 179.9887 0.0011 -179.9998 -179.9986 0.0004 179.9996 -0.0002 -0.0007 179.9995 0.0029 -179.9983 -179.9977 0.0011 -0.0015 179.9986 179.9991 -0.0008 -0.0021 179.9971 179.9989 -0.0019 0.0 -180.0 179.999 -0.001 0.0003 -179.9989 179.997 -0.0023 0.0012 179.9996 -179.9935 0.0049 -0.0029 179.9996 179.997 -0.0005 0.0004 -179.9998 -179.9997 0.0001 -0.0003 179.9998 179.9998 -0.0002 0.0031 -179.9994 -179.9953 0.0022 0.0001 -180.0 -179.9997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 254.22069999999985 AuxInfo=1/0/N:13,20,19,18,16,14,17,15,11,10,8,21,4,9,7,12,3,6,2,5,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1/rA:34N1C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C2HHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s5;s2s7;s6;s3;s9s10;s5;s4;s7;s6;s9;s12;s14s17;s15;s16s19;s1s12;s8;s10;s11;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.150171 0.000000 5.126095 1.416506 0.000000 3.751968 2.452381 1.405871 0.000000 3.590952 2.864793 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4.355875 3.861253 2.575784 1.460588 5.829945 2.475415 3.787126 6.670260 5.097469 6.323449 0.000000 3.317207 3.913138 2.565878 1.519786 2.558314 5.111800 3.887837 4.380407 5.282560 2.975053 4.353104 3.037325 0.000000 5.449831 3.762680 4.287013 3.815222 2.517626 4.966693 1.435981 2.458030 6.246160 5.739611 6.535647 2.837750 5.075772 0.000000 8.937807 2.548636 3.869267 5.066308 5.294509 1.426946 4.399599 2.982184 2.452165 4.297024 3.774766 6.696525 6.419349 5.236864 0.000000 9.780641 3.823728 4.343051 5.776736 6.621967 2.482923 6.271118 4.992266 1.426641 3.764276 2.497289 8.076237 6.667927 7.449411 2.820007 0.000000 3.399285 5.158225 4.981728 3.846921 2.499619 6.592007 2.829910 4.246828 7.616228 6.322205 7.461627 1.410357 4.447209 2.426004 7.227723 8.975996 0.000000 4.800092 4.932194 5.166313 4.346077 2.908339 6.239531 2.464181 3.740578 7.444894 6.603761 7.563697 2.472185 5.309202 1.390882 6.607391 8.710400 1.422539 0.000000 10.258843 3.833422 5.015191 6.314410 6.660968 2.469275 5.803328 4.385831 2.829795 5.135029 4.275941 8.079230 7.579624 6.613540 1.403972 2.437489 8.631687 7.992219 0.000000 10.645229 4.341736 5.213913 6.621158 7.240813 2.867828 6.619710 5.232362 2.458999 4.926709 3.781618 8.697607 7.693350 7.613455 2.452323 1.401240 9.427994 8.955626 1.422103 0.000000 1.197616 5.383296 4.556906 3.127654 2.579491 6.837091 3.846684 5.060903 7.470477 5.531313 6.868651 1.442170 2.839053 4.271184 7.853816 8.896935 2.386081 3.725464 9.200717 9.673371 0.000000 7.157039 2.174277 3.462830 3.954155 3.465182 2.747676 2.149699 1.094144 4.174115 4.658870 4.928544 4.624968 5.473912 2.626851 2.651386 5.142950 4.824253 4.015708 4.000276 5.083802 5.978572 0.000000 5.919513 3.485193 2.209548 2.765390 4.196416 3.962223 4.963964 4.657739 3.441587 1.091397 2.122077 5.260894 2.610275 6.388184 5.387147 4.618802 6.593488 7.085833 6.187554 5.872621 5.405079 5.622249 0.000000 8.286680 3.958246 3.471799 4.670030 5.938823 3.468789 6.212454 5.360851 2.190009 2.147391 1.096505 7.240606 4.973298 7.616602 4.639629 2.707622 8.438117 8.612803 4.893813 4.104672 7.652351 6.009553 2.437785 0.000000 2.854547 4.563067 3.302097 2.180857 2.874708 5.793391 4.246908 4.894371 6.002751 3.737513 5.085986 3.011310 1.104012 5.294074 7.061650 7.378784 4.363006 5.352848 8.242250 8.387291 2.547341 5.964272 3.330823 5.674447 0.000000 2.854755 4.562958 3.301803 2.180889 2.875159 5.793132 4.247337 4.894569 6.002250 3.736822 5.085288 3.011993 1.104020 5.294683 7.061501 7.378244 4.363791 5.353609 8.242004 8.386873 2.547856 5.964517 3.329875 5.673603 1.772540 0.000000 4.219329 4.146319 2.688269 2.194958 3.491452 5.105381 4.686509 4.912354 4.971351 2.512649 3.821027 4.124269 1.096924 5.977005 6.497679 6.272973 5.531823 6.333672 7.519844 7.429383 3.892023 5.993745 1.804399 4.242183 1.767713 1.767753 0.000000 6.543658 4.057301 4.886713 4.671673 3.496107 5.018264 2.180307 2.655221 6.400238 6.303969 6.916048 3.933774 6.029701 1.096154 4.981126 7.466663 3.427809 2.163582 6.283966 7.426426 5.367010 2.349820 7.070096 8.012153 6.290954 6.291528 6.864279 0.000000 8.871452 2.795379 4.245516 5.228431 5.153418 2.192780 4.022367 2.674473 3.453527 4.968302 4.671183 6.456806 6.685700 4.594233 1.093891 3.913445 6.782441 5.985040 2.149780 3.431236 7.730267 1.976583 6.051781 5.611788 7.272474 7.272483 6.933427 4.160409 0.000000 10.287078 4.690091 4.955265 6.364552 7.358047 3.467835 7.160227 5.947214 2.178391 4.084493 2.709361 8.789413 7.058999 8.401447 3.916286 1.096352 9.782006 9.619644 3.437202 2.172253 9.487494 6.184009 4.743452 2.456172 7.766076 7.765415 6.507141 8.484484 5.009790 0.000000 3.234926 6.230402 5.960920 4.730679 3.481324 7.673971 3.924517 5.341441 8.666044 7.246119 8.439586 2.160081 5.081359 3.417364 8.322138 10.039122 1.094625 2.184430 9.726110 10.516658 2.536314 5.899085 7.415318 9.383206 4.864145 4.864956 6.178092 4.334032 7.864438 10.822114 0.000000 5.543977 5.898192 6.231819 5.440101 4.002251 7.134627 3.461362 4.624952 8.398914 7.676373 8.598257 3.455413 6.376648 2.168275 7.355638 9.617096 2.183410 1.094028 8.708005 9.760540 4.569330 4.709527 8.177498 9.659106 6.374339 6.375148 7.413469 2.510667 6.623854 10.561908 2.510973 0.000000 11.099065 4.713767 5.989715 7.228564 7.432929 3.456587 6.431549 5.034879 3.925153 6.205480 5.371294 8.807477 8.553347 7.058443 2.167286 3.429539 9.226991 8.449325 1.095362 2.184751 10.003525 4.441130 7.267189 5.972412 9.195222 9.195044 8.552799 6.570515 2.465276 4.343494 10.314162 9.061690 0.000000 11.723274 5.436868 6.281111 7.697144 8.335851 3.962937 7.700209 6.304410 3.453674 5.897149 4.667552 9.792740 8.729123 8.659003 3.442613 2.172552 10.514532 10.013065 2.187471 1.095133 10.761806 6.093813 6.786953 4.804818 9.422384 9.421932 8.409592 8.418943 4.328416 2.511120 11.604540 10.793113 2.517060 0.000000 0.7353554 0.1904002 0.1513840 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= 228 228 228 228 229 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 11628 NPrTT= 60511 LenC2= 10256 LenP2D= 33726. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.30D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 228 228 228 228 228 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -823.278100302113 -823.371749216915 -0.093648914802 -823.443092324706 -0.071343107792 -822.882382607106 0.560709717600 -823.480663569064 -0.598280961958 -823.539393479094 -0.058729910029 -823.541351003757 -0.001957524663 -823.541713720135 -0.000362716378 -823.541748338123 -0.000034617988 -823.541753488980 -0.000005150857 -823.541721363431 0.000032125548 -823.541721718633 -0.000000355202 -823.541721561794 0.000000156839 -823.541721834277 -0.000000272483 -823.541721858580 -0.000000024304 -823.541721859532 -0.000000000951 -823.541721859591 -0.000000000059 -823.541721859646 -0.000000000055 -823.541721859652 -0.000000000005 -823.541721860 19 8.207572577903e+02 -4.822642696361e+03 1.723129355905e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907479. IVT= 189010 IEndB= 189010 NGot= 4160749568 MDV= 3769497998 LenX= 3769497998 LenY= 3769441861 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.29151229e+00 1.09780088e+00 2.96432546e-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 7 6 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 -0.057290971 -0.073013334 -0.000017285 -0.012511245 0.029905231 -0.000008008 -0.023793861 0.001479335 0.000009204 0.010342237 -0.031079987 0.000028846 0.003565615 -0.027167520 -0.000010856 0.011132282 0.015142629 -0.000008919 0.019489321 0.012840323 -0.000020679 0.019228695 -0.000372238 0.000003835 0.014747410 0.009111960 0.000009899 0.053456291 -0.029159471 -0.000001392 -0.031046814 -0.024760649 -0.000007573 -0.038490176 -0.002177951 -0.000022963 -0.007142368 -0.003820634 0.000103316 -0.014491192 0.018741276 0.000049974 -0.003063576 0.008856453 0.000014151 0.015840250 0.000348746 -0.000001233 -0.012658159 -0.007307831 0.000030956 0.014267857 0.022762139 -0.000047373 -0.011233065 0.018632133 -0.000013417 0.015307372 -0.016947954 0.000005919 0.046902245 0.070112918 0.000020980 0.002398288 0.004052996 -0.000001981 -0.012259011 -0.001608857 -0.000001644 0.004647217 -0.002689659 0.000000850 -0.012106697 -0.000288998 -0.002185193 -0.012145352 -0.000336552 0.002096815 0.016802309 0.001486304 -0.000022040 0.004580339 0.003661778 -0.000006788 -0.005751728 0.003786164 -0.000001997 -0.000620904 -0.006249715 -0.000000383 -0.003983741 -0.004313572 -0.000001750 -0.003076609 0.004868036 0.000005955 0.002247591 0.005920906 -0.000000291 0.006710153 -0.000414401 0.000001065 0.073013334 0.017565882 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -823.575069537894 -823.575165368422 -0.000095830527 -823.575157384996 0.000007983425 -823.575167330568 -0.000009945571 -823.575162424807 0.000004905760 -823.575161865692 0.000000559116 -823.575162778469 -0.000000912778 -823.575162877127 -0.000000098658 -823.575162951905 -0.000000074778 -823.575162956504 -0.000000004599 -823.575162956776 -0.000000000271 -823.575162956856 -0.000000000080 -823.575162956881 -0.000000000025 -823.575162957 13 8.192374521050e+02 -4.767267267306e+03 1.696268507642e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907479. IVT= 189010 IEndB= 189010 NGot= 4160749568 MDV= 3769497998 LenX= 3769497998 LenY= 3769441861 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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 -14.012800 -9.957065 -9.949741 -9.941265 -9.935090 -9.934194 -9.932662 -9.932232 -9.931857 -9.929386 -9.927624 -9.925759 -9.925018 -9.917033 -9.916452 -9.916332 -9.916312 -9.916298 -9.915462 -9.914676 -9.894380 -0.838932 -0.819478 -0.801065 -0.771357 -0.742464 -0.734948 -0.711046 -0.695529 -0.672180 -0.665977 -0.631408 -0.603975 -0.584563 -0.571268 -0.563286 -0.534374 -0.512071 -0.492525 -0.478648 -0.464502 -0.455923 -0.436542 -0.429566 -0.411656 -0.403617 -0.398595 -0.392634 -0.387011 -0.378318 -0.372019 -0.361903 -0.361289 -0.356073 -0.351790 -0.343786 -0.330777 -0.327189 -0.324473 -0.307349 -0.305210 -0.301002 -0.291393 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-0.02545 0.00055 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 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 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 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 1.16042 0.82963 0.94871 0.77434 0.92523 0.95630 0.82853 0.19330 0.18012 0.23453 1.17433 0.81367 0.74779 0.48883 0.91419 0.92161 0.76962 -0.14214 -0.19864 0.21463 1.17435 0.81376 0.74811 0.50458 0.91821 0.90799 0.77377 -0.12883 -0.27640 0.22430 1.17438 0.81376 0.74879 0.45406 0.91048 0.90118 0.75686 0.00681 -0.08088 0.21509 1.17433 0.81371 0.74522 0.54377 0.89295 0.92010 0.78808 -0.09207 -0.14736 0.21138 1.17433 0.81372 0.74923 0.48834 0.90753 0.92198 0.77590 -0.08336 -0.11012 0.21780 1.17433 0.81375 0.75200 0.44167 0.93167 0.91196 0.77013 -0.16148 -0.33311 0.21026 1.17430 0.81381 0.74328 0.62436 0.92164 0.94299 0.77026 0.28552 0.25200 0.25088 1.17434 0.81379 0.75485 0.45724 0.92533 0.91699 0.76848 -0.15981 -0.30096 0.20737 1.17435 0.81394 0.74877 0.56295 0.93181 0.93035 0.75864 0.17663 0.13941 0.24592 1.17437 0.81394 0.75010 0.57088 0.93947 0.92207 0.75305 0.22804 0.11687 0.25104 1.17429 0.81390 0.74928 0.43177 0.91107 0.88644 0.82793 -0.24003 -0.04473 0.22865 1.17414 0.81425 0.71823 0.75634 0.93624 0.87942 0.93207 0.20489 0.17395 0.23370 1.17439 0.81395 0.75575 0.56786 0.93800 0.92978 0.73997 0.14462 0.16001 0.24010 1.17436 0.81398 0.75084 0.54757 0.92879 0.93026 0.75981 0.04694 0.14671 0.24581 1.17438 0.81398 0.75221 0.56104 0.91707 0.94101 0.75602 0.08178 0.19084 0.25050 1.17441 0.81396 0.75576 0.57884 0.95083 0.90878 0.74100 0.17940 0.05131 0.23164 1.17437 0.81412 0.75204 0.53892 0.92929 0.93040 0.75975 0.02055 0.09213 0.24290 1.17441 0.81409 0.75341 0.53840 0.92066 0.93264 0.75175 0.02441 0.10490 0.24569 1.17441 0.81413 0.75417 0.54171 0.94198 0.91404 0.75047 0.14690 -0.03090 0.24276 1.17460 0.81350 0.78473 0.36813 0.85356 0.88134 0.78970 0.20635 0.22319 0.22031 0.51908 0.25011 0.51912 0.25619 0.51561 0.24958 0.50701 0.23502 0.50701 0.23502 0.51721 0.24493 0.51646 0.22928 0.51997 0.25823 0.51610 0.23976 0.51369 0.22735 0.51488 0.24323 0.51592 0.25425 0.51578 0.25198 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 N C 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 -0.031116 0.296100 0.340175 0.099473 0.149881 0.144640 0.488825 -0.779049 0.442368 -0.482777 -0.519834 0.261440 -0.823221 -0.464428 -0.345063 -0.438824 -0.385937 -0.254473 -0.260356 -0.249650 -0.315395 0.230806 0.224687 0.234810 0.257961 0.257969 0.237859 0.254265 0.221797 0.244142 0.258967 0.241888 0.229835 0.232235 0.00000 1.49283467e+00 1.10806320e+00 3.02370630e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7944 2.8164 0.0008 4.7254 -125.4322 -106.8756 -128.3282 -16.6240 -0.0049 -0.0022 -5.2202 13.3364 -8.1162 -16.6240 -0.0049 -0.0022 184.2282 33.4492 -0.0045 36.7222 98.2979 0.0191 -11.5047 -3.3279 0.0045 0.0138 -7257.7493 -1841.4302 -148.5258 -557.3613 -0.1876 -153.9252 -0.0082 -0.0437 0.0030 -1540.1343 -1332.0134 -394.2768 -0.0655 -0.0436 8.6901 0 -823.575163 6.843E-9 9.641E-5 -3.8810901,9.9152822,-6.0341921,-12.3595403,-0.00361,-0.0016582 C01 [X(C20H13N1)] 1.4928347 1.1080632 0.0003024 @ -0.000012755 -0.000053171 0.000002656 -0.000207446 0.000061207 -0.000000112 -0.000155165 0.000142193 0.000000493 0.000079519 -0.000231436 0.000000562 0.000070966 0.000098042 -0.000000005 0.000149054 -0.000011750 -0.000000095 -0.000004691 -0.000212345 -0.000000529 0.000130875 0.000023264 0.000000053 0.000029551 0.000162626 -0.000000021 0.000484447 -0.000164866 -0.000000321 -0.000283944 -0.000168614 -0.000000025 -0.000288459 0.000046015 0.000001640 -0.000145612 0.000078046 -0.000000435 -0.000107811 0.000096163 0.000000881 0.000029886 0.000079357 0.000000349 0.000088367 0.000008965 0.000000062 0.000004532 -0.000137668 0.000001020 0.000140306 0.000071186 -0.000001122 -0.000094742 0.000040828 -0.000000268 0.000021304 -0.000086121 0.000000134 0.000143547 0.000117709 -0.000004863 -0.000027893 0.000007384 -0.000000094 -0.000090756 0.000045505 -0.000000094 0.000062184 0.000002957 -0.000000064 -0.000065178 -0.000021638 -0.000049291 -0.000064792 -0.000022112 0.000049582 0.000114899 -0.000007278 -0.000000099 0.000018310 0.000018211 0.000000023 -0.000025769 -0.000007209 0.000000027 0.000003063 -0.000033061 -0.000000082 -0.000027455 -0.000015970 0.000000036 -0.000025273 0.000031814 0.000000015 0.000019725 0.000036881 0.000000028 0.000037205 0.000004883 -0.000000044 254.22069999999985 AuxInfo=1/0/N:13,20,19,18,16,14,17,15,11,10,8,21,4,9,7,12,3,6,2,5,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1/rA:34N1C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C2HHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s5;s2s7;s6;s3;s9s10;s5;s4;s7;s6;s9;s12;s14s17;s15;s16s19;s1s12;s8;s10;s11;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000044273 EM64L-G09RevD.01 11-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C20H13N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 254.22069999999985 0 1 AuxInfo=1/0/N:13,20,19,18,16,14,17,15,11,10,8,21,4,9,7,12,3,6,2,5,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1/rA:34N1C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C2HHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s5;s2s7;s6;s3;s9s10;s5;s4;s7;s6;s9;s12;s14s17;s15;s16s19;s1s12;s8;s10;s11;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7855.inp" -scrdir="/scratch/" chk=000044273-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000044273 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 14 12 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 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 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 2 0 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 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| 0.000491 0.000096 0.002137 0.000716 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -1.087956e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1428.1861569636 236 556 236 70 70 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 34 34 34 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 0 254.22069999999985 AuxInfo=1/0/N:13,20,19,18,16,14,17,15,11,10,8,21,4,9,7,12,3,6,2,5,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1/rA:34N1C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C2HHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s5;s2s7;s6;s3;s9s10;s5;s4;s7;s6;s9;s12;s14s17;s15;s16s19;s1s12;s8;s10;s11;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.425870 0.000000 5.451619 1.460899 0.000000 4.026416 2.518776 1.433786 0.000000 3.721993 2.899895 2.485517 1.439496 0.000000 7.850404 1.474311 2.546405 3.862855 4.374139 0.000000 5.035547 2.470346 2.851378 2.492348 1.457860 3.823072 0.000000 6.213815 1.403026 2.457263 2.860628 2.491947 2.510466 1.417517 0.000000 8.358324 2.513165 2.916564 4.350320 5.222483 1.437407 4.983480 3.804662 0.000000 6.236527 2.488747 1.454349 2.523847 3.830959 2.871363 4.304626 3.765396 2.468193 0.000000 7.608394 2.861755 2.481063 3.789891 4.966580 2.485105 5.142367 4.264353 1.446153 1.378533 0.000000 2.635693 4.355876 3.861253 2.575784 1.460588 5.829944 2.475415 3.787125 6.670261 5.097469 6.323450 0.000000 3.317207 3.913137 2.565877 1.519786 2.558313 5.111799 3.887837 4.380407 5.282559 2.975053 4.353104 3.037325 0.000000 5.449831 3.762680 4.287013 3.815222 2.517626 4.966693 1.435981 2.458030 6.246160 5.739611 6.535647 2.837750 5.075771 0.000000 8.937807 2.548636 3.869267 5.066308 5.294510 1.426946 4.399599 2.982184 2.452165 4.297024 3.774766 6.696525 6.419349 5.236864 0.000000 9.780641 3.823728 4.343051 5.776736 6.621967 2.482924 6.271118 4.992267 1.426640 3.764275 2.497289 8.076238 6.667927 7.449411 2.820007 0.000000 3.399286 5.158225 4.981728 3.846921 2.499619 6.592007 2.829910 4.246827 7.616228 6.322205 7.461627 1.410357 4.447209 2.426004 7.227723 8.975996 0.000000 4.800092 4.932193 5.166313 4.346076 2.908339 6.239530 2.464181 3.740577 7.444894 6.603761 7.563697 2.472185 5.309202 1.390882 6.607390 8.710400 1.422538 0.000000 10.258843 3.833422 5.015192 6.314411 6.660969 2.469276 5.803328 4.385832 2.829795 5.135029 4.275941 8.079230 7.579624 6.613540 1.403972 2.437489 8.631687 7.992219 0.000000 10.645229 4.341736 5.213913 6.621157 7.240813 2.867828 6.619710 5.232362 2.458999 4.926708 3.781618 8.697607 7.693348 7.613455 2.452323 1.401240 9.427993 8.955625 1.422104 0.000000 1.197616 5.383296 4.556906 3.127654 2.579490 6.837090 3.846684 5.060903 7.470478 5.531313 6.868652 1.442170 2.839054 4.271184 7.853816 8.896935 2.386081 3.725464 9.200717 9.673370 0.000000 7.157039 2.174277 3.462830 3.954155 3.465182 2.747676 2.149699 1.094144 4.174115 4.658870 4.928544 4.624968 5.473911 2.626851 2.651386 5.142950 4.824252 4.015708 4.000276 5.083802 5.978571 0.000000 5.919513 3.485193 2.209547 2.765390 4.196416 3.962223 4.963964 4.657739 3.441587 1.091398 2.122078 5.260895 2.610274 6.388184 5.387148 4.618802 6.593488 7.085833 6.187554 5.872621 5.405079 5.622249 0.000000 8.286680 3.958245 3.471799 4.670030 5.938822 3.468789 6.212454 5.360851 2.190009 2.147391 1.096505 7.240606 4.973297 7.616602 4.639629 2.707621 8.438117 8.612803 4.893813 4.104672 7.652351 6.009553 2.437785 0.000000 2.854547 4.563067 3.302097 2.180857 2.874707 5.793391 4.246909 4.894371 6.002751 3.737513 5.085986 3.011311 1.104013 5.294074 7.061650 7.378784 4.363006 5.352848 8.242250 8.387290 2.547341 5.964272 3.330823 5.674446 0.000000 2.854755 4.562958 3.301802 2.180889 2.875158 5.793132 4.247337 4.894569 6.002250 3.736822 5.085289 3.011994 1.104020 5.294683 7.061501 7.378244 4.363791 5.353609 8.242004 8.386873 2.547856 5.964517 3.329875 5.673603 1.772540 0.000000 4.219329 4.146319 2.688269 2.194958 3.491451 5.105380 4.686509 4.912354 4.971352 2.512650 3.821027 4.124269 1.096923 5.977005 6.497679 6.272973 5.531823 6.333672 7.519845 7.429382 3.892022 5.993745 1.804399 4.242183 1.767712 1.767754 0.000000 6.543659 4.057300 4.886713 4.671672 3.496107 5.018264 2.180306 2.655221 6.400237 6.303969 6.916048 3.933774 6.029700 1.096154 4.981125 7.466663 3.427809 2.163582 6.283965 7.426426 5.367010 2.349819 7.070096 8.012152 6.290954 6.291528 6.864278 0.000000 8.871452 2.795378 4.245516 5.228430 5.153418 2.192780 4.022366 2.674473 3.453527 4.968301 4.671183 6.456805 6.685698 4.594233 1.093891 3.913445 6.782440 5.985039 2.149780 3.431236 7.730267 1.976583 6.051780 5.611787 7.272473 7.272482 6.933427 4.160408 0.000000 10.287078 4.690092 4.955266 6.364553 7.358047 3.467836 7.160227 5.947215 2.178392 4.084493 2.709361 8.789413 7.058999 8.401447 3.916286 1.096352 9.782006 9.619645 3.437202 2.172253 9.487494 6.184010 4.743453 2.456172 7.766076 7.765415 6.507142 8.484484 5.009790 0.000000 3.234926 6.230401 5.960920 4.730678 3.481323 7.673970 3.924517 5.341441 8.666044 7.246119 8.439586 2.160081 5.081359 3.417364 8.322138 10.039122 1.094625 2.184430 9.726110 10.516657 2.536313 5.899085 7.415318 9.383205 4.864145 4.864955 6.178091 4.334032 7.864437 10.822114 0.000000 5.543977 5.898191 6.231818 5.440101 4.002251 7.134627 3.461362 4.624951 8.398913 7.676372 8.598257 3.455412 6.376648 2.168274 7.355637 9.617096 2.183410 1.094028 8.708004 9.760539 4.569329 4.709526 8.177498 9.659105 6.374339 6.375147 7.413468 2.510667 6.623853 10.561908 2.510974 0.000000 11.099065 4.713767 5.989715 7.228564 7.432929 3.456588 6.431548 5.034879 3.925153 6.205479 5.371293 8.807477 8.553346 7.058443 2.167286 3.429539 9.226991 8.449325 1.095362 2.184751 10.003525 4.441130 7.267189 5.972411 9.195222 9.195043 8.552799 6.570514 2.465276 4.343493 10.314162 9.061690 0.000000 11.723274 5.436868 6.281111 7.697144 8.335851 3.962937 7.700208 6.304410 3.453673 5.897149 4.667551 9.792740 8.729122 8.659003 3.442613 2.172552 10.514532 10.013065 2.187471 1.095133 10.761806 6.093813 6.786953 4.804818 9.422384 9.421932 8.409591 8.418943 4.328416 2.511120 11.604540 10.793112 2.517059 0.000000 C20H13N 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 0 254.22069999999985 AuxInfo=1/0/N:13,20,19,18,16,14,17,15,11,10,8,21,4,9,7,12,3,6,2,5,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1/rA:34N1C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C2HHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s5;s2s7;s6;s3;s9s10;s5;s4;s7;s6;s9;s12;s14s17;s15;s16s19;s1s12;s8;s10;s11;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7353554 0.1904002 0.1513840 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= 11628 NPrTT= 60511 LenC2= 10256 LenP2D= 33726. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.30D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 228 228 228 228 228 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -823.337365407169 -823.420255695417 -0.082890288248 -823.445096467812 -0.024840772394 -823.053515705996 0.391580761815 -823.539880409267 -0.486364703271 -823.573912388320 -0.034031979053 -823.575070782345 -0.001158394025 -823.575155524442 -0.000084742097 -823.575199807836 -0.000044283394 -823.575202536983 -0.000002729147 -823.575158511861 0.000044025122 -823.575158783842 -0.000000271982 -823.575158720651 0.000000063191 -823.575158968703 -0.000000248052 -823.575159001176 -0.000000032473 -823.575159003170 -0.000000001994 -823.575159003259 -0.000000000090 -823.575159003319 -0.000000000060 -823.575159003356 -0.000000000037 -823.575159003 19 8.192374482734e+02 -4.767267264695e+03 1.696268500455e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907867. IVT= 189398 IEndB= 189398 NGot= 4160749568 MDV= 3769497610 LenX= 3769497610 LenY= 3769441473 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= 27966 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 4160748988 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397728662. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.16D-14 1.00D-09 XBig12= 1.63D+03 2.14D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.16D-14 1.00D-09 XBig12= 2.53D+02 3.50D+00. 102 vectors produced by pass 2 Test12= 1.16D-14 1.00D-09 XBig12= 2.85D+00 1.10D-01. 102 vectors produced by pass 3 Test12= 1.16D-14 1.00D-09 XBig12= 1.24D-03 3.07D-03. 85 vectors produced by pass 4 Test12= 1.16D-14 1.00D-09 XBig12= 3.12D-07 7.34D-05. 18 vectors produced by pass 5 Test12= 1.16D-14 1.00D-09 XBig12= 4.34D-11 6.94D-07. 2 vectors produced by pass 6 Test12= 1.16D-14 1.00D-09 XBig12= 8.30D-15 6.13D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 513 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 256.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 428.867 0.533 252.717 0.005 0.004 86.458 898.643 16.095 612.541 0.011 0.017 135.678 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2194.800S 2017-05-11T10:18:30.000+02:00 -14.01280 -9.95707 -9.94974 -9.94126 -9.93509 -9.93419 -9.93266 -9.93223 -9.93186 -9.92939 -9.92762 -9.92576 -9.92502 -9.91703 -9.91645 -9.91633 -9.91631 -9.91630 -9.91546 -9.91468 -9.89438 -0.83893 -0.81948 -0.80106 -0.77136 -0.74246 -0.73495 -0.71105 -0.69553 -0.67218 -0.66598 -0.63141 -0.60397 -0.58456 -0.57127 -0.56329 -0.53437 -0.51207 -0.49252 -0.47865 -0.46450 -0.45592 -0.43654 -0.42957 -0.41166 -0.40362 -0.39859 -0.39263 -0.38701 -0.37832 -0.37202 -0.36190 -0.36129 -0.35607 -0.35179 -0.34379 -0.33078 -0.32719 -0.32447 -0.30735 -0.30521 -0.30100 -0.29139 -0.28441 -0.28395 -0.26516 -0.25334 -0.23696 -0.21305 -0.19049 -0.10900 -0.07772 -0.06295 -0.04408 -0.01976 -0.01423 0.00364 0.03180 0.05964 0.07582 0.08003 0.08975 0.10102 0.10396 0.10799 0.11459 0.12003 0.12479 0.12727 0.13285 0.13871 0.14836 0.15101 0.16633 0.18189 0.19125 0.19378 0.19640 0.20067 0.20460 0.21387 0.22010 0.22674 0.23242 0.23587 0.24086 0.24611 0.25763 0.25924 0.26365 0.26560 0.28572 0.28718 0.29837 0.29868 0.30303 0.31123 0.31190 0.31831 0.32370 0.32719 0.33468 0.33835 0.34433 0.34820 0.35298 0.35674 0.36392 0.36413 0.36577 0.37097 0.37695 0.37877 0.38162 0.38519 0.39341 0.39438 0.40262 0.40276 0.40843 0.41073 0.41345 0.41857 0.43678 0.44780 0.45528 0.45842 0.47191 0.48643 0.49171 0.49418 0.49876 0.50519 0.51696 0.53696 0.54510 0.56252 0.57180 0.57586 0.58818 0.59401 0.60493 0.60584 0.62281 0.62790 0.63607 0.64118 0.64940 0.65387 0.66761 0.68701 0.69543 0.73412 0.75093 0.77940 0.80438 0.83779 0.85206 0.86799 0.88330 0.90339 0.91607 0.93104 0.94001 0.94469 0.96316 0.96893 0.98160 0.98896 1.00446 1.01619 1.02441 1.05903 1.07081 1.09201 1.10351 1.11690 1.13524 1.14995 1.15663 1.18387 1.19325 1.22063 1.24523 1.25346 1.26385 1.28232 1.30085 1.32736 1.35598 1.40110 1.41853 1.44523 1.45488 1.50715 22.23933 22.42195 22.47411 22.51858 22.55842 22.56799 22.59324 22.60410 22.61844 22.64084 22.65271 22.67902 22.69218 22.71330 22.74540 22.76105 22.76253 22.77933 22.79105 22.81857 31.50598 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 N C 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 -0.031118 0.296041 0.340251 0.099406 0.149903 0.144604 0.488862 -0.779020 0.442390 -0.482804 -0.519836 0.261414 -0.823221 -0.464439 -0.345023 -0.438830 -0.385941 -0.254473 -0.260358 -0.249647 -0.315393 0.230808 0.224689 0.234808 0.257966 0.257974 0.237863 0.254266 0.221795 0.244140 0.258966 0.241887 0.229835 0.232234 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 C C C C C C C C C C C C C C C C C C C C -0.031118 0.296041 0.340251 0.099406 0.149903 0.144604 0.488862 -0.548213 0.442390 -0.258115 -0.285028 0.261414 -0.069418 -0.210173 -0.123228 -0.194689 -0.126975 -0.012585 -0.030523 -0.017413 -0.315393 0.00000 1.50335307e+00 1.09372031e+00 3.03062642e-04 4.28867330e+02 5.33197157e-01 2.52716763e+02 4.79637347e-03 3.61743573e-03 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