Gaussian 09 GINC-KIMIK2131 CBGUSER 000035702 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 204.18189999999993 0 1 AuxInfo=1/0/N:17,16,15,14,11,13,12,10,9,7,8,6,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:29C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s2;s7;s6s8;s3;s6;s4;s5;s10s11;s12;s13s15;s8;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2042.inp" -scrdir="/scratch/" chk=000035702.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 000035702 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 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 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 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 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 1 1 1 2 2 3 3 4 4 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 15 15 16 17 17 17 2 3 6 4 7 5 10 5 12 13 9 11 8 18 9 17 19 14 20 14 21 15 22 16 23 24 16 25 26 27 28 29 1.3878 1.3881 1.3931 1.4565 1.3823 1.4563 1.3822 1.4249 1.3817 1.3817 1.4087 1.4085 1.4063 1.0856 1.4119 1.4943 1.0877 1.4062 1.0849 1.4117 1.087 1.3979 1.0843 1.3977 1.0843 1.0876 1.4086 1.0871 1.0872 1.0952 1.0953 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 4 1 1 5 2 2 5 3 3 4 1 1 9 2 2 8 7 7 9 6 6 8 3 3 14 6 6 14 4 4 15 5 5 16 10 10 11 12 12 16 13 13 15 8 8 8 27 27 28 1 1 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 17 17 17 3 6 6 4 7 7 5 10 10 5 12 12 4 13 13 9 11 11 8 18 18 9 17 17 8 19 19 14 20 20 14 21 21 15 22 22 16 23 23 11 24 24 16 25 25 15 26 26 27 28 29 28 29 29 110.3336 124.8377 124.8287 107.7915 119.1383 133.0701 107.7903 119.1413 133.0684 107.0393 131.8031 121.1576 107.0452 131.7866 121.1682 115.8287 115.8318 128.3395 118.3927 120.7931 120.8141 121.561 119.263 119.176 120.2415 119.6922 120.0662 118.3809 121.524 120.0951 120.2396 120.3986 119.3618 117.682 121.8078 120.5102 117.6825 121.8037 120.5138 121.5776 119.2745 119.1479 121.1537 119.5419 119.3044 121.1559 119.5442 119.2999 111.052 111.2282 110.0126 106.9884 108.7896 108.6727 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 6 6 2 2 6 6 2 2 3 3 1 1 7 7 1 1 4 4 1 1 10 10 1 1 5 5 2 2 12 12 2 2 5 5 3 3 4 4 1 1 11 11 1 1 9 9 2 2 18 18 7 7 17 17 7 7 7 9 9 9 3 3 20 20 6 6 21 21 4 4 22 22 5 5 23 23 12 12 25 25 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 2 2 2 2 3 3 3 3 6 6 6 6 4 4 4 4 7 7 7 7 5 5 5 5 10 10 10 10 5 5 5 5 12 12 12 12 13 13 13 13 9 9 9 9 11 11 11 11 8 8 8 8 9 9 9 9 17 17 17 17 17 17 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 4 7 4 7 5 10 5 10 9 11 9 11 5 12 5 12 8 18 8 18 4 13 4 13 14 20 14 20 3 13 3 13 15 22 15 22 16 23 16 23 8 19 8 19 14 21 14 21 9 17 9 17 6 19 6 19 27 28 29 27 28 29 11 24 11 24 10 24 10 24 16 25 16 25 15 26 15 26 13 26 13 26 -0.0127 -179.974 179.9755 0.0142 0.0215 -179.9915 -179.9667 0.0203 0.0001 -179.9972 179.9866 -0.0107 -0.0013 -179.9781 179.9523 -0.0244 -0.0184 -179.9028 -179.9679 0.1477 -0.0218 179.9767 179.9938 -0.0077 -0.014 -179.994 179.9691 -0.011 0.014 -179.9847 179.9937 -0.0049 179.9606 -0.0135 -0.0135 -179.9876 -179.9798 0.0022 0.0185 -179.9995 -0.0095 179.8794 179.9874 -0.1237 -0.0043 179.9997 179.9988 0.0027 0.0095 -179.9893 179.8939 -0.1049 0.0049 -179.8836 -179.9963 0.1152 -147.1822 -28.1449 92.3204 32.819 151.8562 -87.6784 -0.0002 -179.9869 179.9802 -0.0066 0.0096 179.9963 -179.9943 -0.0075 0.018 -179.9867 179.9924 -0.0123 -0.014 179.994 -179.9962 0.0118 -0.0044 179.9876 -179.9997 -0.0077 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 174 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 29 29 29 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= 8001 NPrTT= 41434 LenC2= 7406 LenP2D= 25308. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 7.25D-05 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.01578 0.01583 0.01724 0.01854 0.01879 0.01953 0.01957 0.01972 0.01976 0.01984 0.02020 0.02031 0.02055 0.02069 0.02081 0.02099 0.02125 0.02169 0.02180 0.02222 0.02227 0.02231 0.02246 0.07005 0.07205 0.13342 0.14759 0.16000 0.16000 0.16000 0.16000 0.16002 0.16011 0.16018 0.16048 0.16068 0.16282 0.21188 0.21998 0.22146 0.22323 0.22829 0.23403 0.23709 0.24517 0.24680 0.25019 0.25030 0.33221 0.33320 0.34245 0.34321 0.34382 0.34917 0.35086 0.35101 0.35137 0.35152 0.35182 0.35355 0.35432 0.35477 0.35535 0.37412 0.37978 0.39287 0.40312 0.41409 0.41916 0.42821 0.42839 0.43287 0.45039 0.45538 0.45735 0.45918 0.47647 0.47730 0.47748 0.52642 RFO step: Lambda=-1.81023037D-08. 1 2 3 0.00110965 0.00000230 0.00000000 0.00000222 0.00000008 0.00000008 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 2.70626 2.70443 2.67533 2.80525 2.63851 2.80494 2.64497 2.73114 2.65891 2.65883 2.71850 2.71754 2.73227 2.07321 2.66053 2.87138 2.07328 2.71721 2.07045 2.65667 2.07204 2.68042 2.07058 2.68054 2.07050 2.07140 2.67699 2.07054 2.07064 2.08464 2.09125 2.09124 1.94647 2.16160 2.17511 1.85248 2.06661 2.36410 1.85280 2.06338 2.36700 1.88629 2.29687 2.10002 1.88673 2.29681 2.09964 2.03202 2.02625 2.22491 2.08897 2.12333 2.07089 2.10594 2.07111 2.10614 2.11124 2.08758 2.08437 2.06869 2.12973 2.08476 2.09350 2.09545 2.09424 2.07664 2.11086 2.09569 2.07639 2.11131 2.09548 2.13943 2.06661 2.07714 2.10639 2.08982 2.08698 2.10727 2.08941 2.08650 1.94798 1.94153 1.94164 1.88094 1.88099 1.86725 0.00020 -3.14149 -3.14137 0.00012 -0.00018 3.14147 3.14140 -0.00015 -0.00011 3.14153 3.14151 -0.00005 -0.00015 3.14124 3.14157 -0.00023 -0.00009 -3.14157 3.14136 -0.00011 0.00008 -3.14126 -3.14158 0.00027 0.00019 -3.14150 -3.14133 0.00016 0.00004 3.14141 -3.14138 0.00000 -3.14140 0.00012 -0.00003 3.14149 3.14135 -0.00023 0.00004 -3.14154 0.00007 -3.14158 -3.14157 -0.00004 0.00019 -3.14153 -3.14136 0.00011 0.00006 -3.14146 3.14154 0.00002 -0.00005 -3.14158 3.14147 -0.00006 3.13812 -1.04352 1.03642 -0.00340 2.09814 -2.10510 -0.00005 3.14155 -3.14155 0.00006 -0.00014 3.14143 3.14157 -0.00004 0.00003 3.14158 -3.14149 0.00006 -0.00004 -3.14158 3.14154 0.00000 0.00001 3.14154 -3.14155 -0.00001 -0.00003 0.00002 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 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 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00006 0.00002 0.00001 0.00005 0.00001 -0.00004 -0.00001 -0.00002 -0.00002 -0.00011 0.00005 -0.00007 -0.00001 0.00006 0.00004 0.00002 0.00003 0.00000 -0.00005 0.00000 0.00002 0.00000 0.00002 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00004 -0.00005 -0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00003 -0.00001 0.00004 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00003 0.00024 -0.00021 0.00002 0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00003 0.00001 -0.00001 -0.00005 0.00006 -0.00002 -0.00005 0.00007 -0.00002 -0.00001 0.00004 0.00002 -0.00010 0.00008 -0.00004 -0.00006 0.00010 0.00007 0.00003 0.00009 -0.00010 -0.00005 -0.00005 -0.00008 0.00010 0.00007 0.00003 0.00002 0.00006 0.00006 -0.00006 -0.00005 -0.00010 -0.00009 -0.00001 -0.00001 -0.00008 -0.00008 0.00000 -0.00001 0.00008 0.00007 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00006 0.00006 -0.00004 -0.00003 -0.00009 -0.00007 0.00003 0.00004 0.00002 0.00003 -0.00001 -0.00001 -0.00002 -0.00002 0.00426 0.00425 0.00437 0.00427 0.00426 0.00438 0.00002 0.00002 0.00003 0.00003 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00005 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00003 -0.00006 0.00000 0.00002 -0.00002 -0.00001 0.00005 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00002 0.00003 0.00000 -0.00003 0.00000 -0.00002 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00004 0.00004 0.00001 -0.00004 0.00003 -0.00003 0.00004 -0.00001 0.00001 0.00004 -0.00005 -0.00001 -0.00003 0.00004 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00004 0.00004 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00009 -0.00007 -0.00001 0.00003 -0.00005 -0.00011 -0.00015 0.00002 -0.00002 0.00009 0.00015 -0.00003 0.00002 0.00003 -0.00004 0.00017 0.00010 0.00008 0.00008 0.00013 0.00013 0.00005 -0.00001 0.00000 -0.00006 -0.00004 -0.00008 -0.00012 -0.00015 -0.00010 0.00000 -0.00002 0.00008 -0.00002 0.00001 -0.00002 0.00001 0.00003 -0.00003 0.00003 -0.00003 0.00000 0.00004 -0.00004 -0.00001 -0.00007 0.00005 0.00001 0.00013 -0.00015 0.00004 -0.00023 -0.00004 -0.00010 -0.00011 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-0.00014 -0.00021 0.00012 0.00005 0.00012 0.00024 -0.00014 -0.00002 -0.00002 -0.00013 0.00028 0.00017 0.00010 0.00010 0.00019 0.00019 0.00000 -0.00005 -0.00010 -0.00015 -0.00005 -0.00009 -0.00020 -0.00023 -0.00010 -0.00001 0.00006 0.00015 -0.00003 0.00000 -0.00003 0.00000 0.00004 0.00000 0.00004 -0.00001 -0.00001 0.00002 -0.00005 -0.00001 -0.00005 0.00006 0.00007 0.00018 -0.00019 0.00001 -0.00031 -0.00011 -0.00007 -0.00007 -0.00002 -0.00002 0.00010 -0.00002 0.00010 -0.00001 0.00423 0.00427 0.00435 0.00422 0.00427 0.00434 0.00007 0.00005 -0.00002 -0.00003 0.00008 0.00010 -0.00012 -0.00010 -0.00004 -0.00005 0.00001 0.00000 0.00005 0.00004 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 2.70619 2.70451 2.67534 2.80524 2.63857 2.80495 2.64491 2.73114 2.65890 2.65881 2.71840 2.71761 2.73214 2.07320 2.66062 2.87140 2.07329 2.71728 2.07046 2.65659 2.07204 2.68044 2.07058 2.68056 2.07050 2.07140 2.67697 2.07054 2.07064 2.08468 2.09122 2.09123 1.94648 2.16158 2.17513 1.85250 2.06660 2.36409 1.85278 2.06335 2.36706 1.88629 2.29688 2.10002 1.88673 2.29681 2.09964 2.03205 2.02624 2.22489 2.08899 2.12327 2.07092 2.10592 2.07131 2.10596 2.11123 2.08763 2.08432 2.06871 2.12978 2.08470 2.09349 2.09539 2.09430 2.07665 2.11086 2.09567 2.07640 2.11132 2.09546 2.13945 2.06654 2.07720 2.10640 2.08977 2.08702 2.10726 2.08937 2.08655 1.94796 1.94161 1.94162 1.88094 1.88093 1.86728 0.00006 3.14148 -3.14126 0.00017 -0.00005 -3.14148 3.14126 -0.00017 -0.00013 3.14140 -3.14140 0.00012 -0.00004 3.14134 -3.14142 -0.00004 -0.00010 3.14156 3.14127 -0.00026 0.00002 -3.14134 3.14141 0.00004 0.00009 -3.14151 -3.14128 0.00031 0.00001 3.14141 -3.14140 0.00000 -3.14135 0.00012 0.00001 3.14148 3.14134 -0.00021 -0.00001 -3.14156 0.00001 -3.14152 -3.14150 0.00014 -0.00001 -3.14152 3.14151 0.00000 -0.00001 -3.14153 3.14152 -0.00001 0.00005 3.14159 3.14157 -0.00007 -3.14084 -1.03925 1.04076 0.00082 2.10241 -2.10076 0.00002 -3.14158 -3.14156 0.00002 -0.00006 3.14153 3.14145 -0.00014 -0.00001 3.14153 -3.14148 0.00006 0.00001 -3.14154 3.14156 0.00001 0.00000 3.14155 -3.14154 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000007 0.007945 0.001110 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.679331e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 2 2 3 3 4 4 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 15 15 16 17 17 17 2 3 6 4 7 5 10 5 12 13 9 11 8 18 9 17 19 14 20 14 21 15 22 16 23 24 16 25 26 27 28 29 1.4321 1.4311 1.4157 1.4845 1.3962 1.4843 1.3997 1.4453 1.407 1.407 1.4386 1.4381 1.4459 1.0971 1.4079 1.5195 1.0971 1.4379 1.0956 1.4058 1.0965 1.4184 1.0957 1.4185 1.0957 1.0961 1.4166 1.0957 1.0957 1.1031 1.1066 1.1066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 4 1 1 5 2 2 5 3 3 4 1 1 9 2 2 8 7 7 9 6 6 8 3 3 14 6 6 14 4 4 15 5 5 16 10 10 11 12 12 16 13 13 15 8 8 8 27 27 28 1 1 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 17 17 17 3 6 6 4 7 7 5 10 10 5 12 12 4 13 13 9 11 11 8 18 18 9 17 17 8 19 19 14 20 20 14 21 21 15 22 22 16 23 23 11 24 24 16 25 25 15 26 26 27 28 29 28 29 29 111.5248 123.8503 124.6249 106.1391 118.4078 135.4531 106.1578 118.2229 135.6193 108.0767 131.6008 120.3226 108.1016 131.5978 120.3006 116.4264 116.0958 127.4778 119.6891 121.6578 118.6531 120.6613 118.6657 120.673 120.9651 119.6093 119.4256 118.5273 122.0248 119.448 119.9486 120.0604 119.9911 118.983 120.9431 120.0739 118.9686 120.9692 120.0621 122.5805 118.4079 119.0115 120.6875 119.7376 119.5749 120.7377 119.7146 119.5477 111.6113 111.2415 111.248 107.7696 107.7728 106.9855 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 6 6 2 2 6 6 2 2 3 3 1 1 7 7 1 1 4 4 1 1 10 10 1 1 5 5 2 2 12 12 2 2 5 5 3 3 4 4 1 1 11 11 1 1 9 9 2 2 18 18 7 7 17 17 7 7 7 9 9 9 3 3 20 20 6 6 21 21 4 4 22 22 5 5 23 23 12 12 25 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 2 2 2 2 3 3 3 3 6 6 6 6 4 4 4 4 7 7 7 7 5 5 5 5 10 10 10 10 5 5 5 5 12 12 12 12 13 13 13 13 9 9 9 9 11 11 11 11 8 8 8 8 9 9 9 9 17 17 17 17 17 17 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 4 7 4 7 5 10 5 10 9 11 9 11 5 12 5 12 8 18 8 18 4 13 4 13 14 20 14 20 3 13 3 13 15 22 15 22 16 23 16 23 8 19 8 19 14 21 14 21 9 17 9 17 6 19 6 19 27 28 29 27 28 29 11 24 11 24 10 24 10 24 16 25 16 25 15 26 15 26 13 26 13 0.0116 180.0059 -179.9874 0.007 -0.0101 -180.0073 179.9888 -0.0084 -0.0062 179.9962 -180.005 -0.0026 -0.0083 179.98 -180.0013 -0.0129 -0.0054 180.0014 179.9869 -0.0063 0.0045 -179.9808 180.0009 0.0156 0.0109 -179.9948 -179.9852 0.0091 0.0023 179.9896 -179.9875 -0.0003 -179.9887 0.007 -0.0016 179.9941 179.986 -0.0133 0.0022 -179.9971 0.004 -179.9995 -179.9987 -0.0022 0.0107 -179.9964 180.0134 0.0063 0.0035 -179.9923 179.997 0.0011 -0.0028 180.0007 179.9929 -0.0035 -180.1992 -59.7893 59.3823 -0.195 120.2148 -120.6135 -0.003 -180.0022 -179.9974 0.0033 -0.0083 179.9909 179.9988 -0.002 0.0015 179.9993 -179.9943 0.0036 -0.0023 -179.999 179.997 0.0003 0.0005 179.9972 -179.9974 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 204.18189999999993 AuxInfo=1/0/N:17,16,15,14,11,13,12,10,9,7,8,6,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:29C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s2;s7;s6s8;s3;s6;s4;s5;s10s11;s12;s13s15;s8;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.387847 0.000000 1.388064 2.278519 0.000000 2.298396 1.456452 2.316773 0.000000 2.298403 2.316831 1.456271 1.424866 0.000000 1.393116 2.464925 2.465016 3.648575 3.648515 0.000000 2.388558 1.382325 3.572538 2.604188 3.683463 2.857466 0.000000 2.726923 2.395260 4.105385 3.817197 4.639208 2.445624 1.406303 0.000000 2.373842 2.802625 3.692311 4.228812 4.636324 1.408670 2.459575 1.411866 0.000000 2.388705 3.572430 1.382235 3.683311 2.603922 2.857519 4.762718 5.021395 4.257623 0.000000 2.373734 3.692025 2.802539 4.636157 4.228539 1.408496 4.257395 3.789994 2.535700 2.459596 0.000000 3.657594 2.590996 3.635485 1.381726 2.444724 4.970128 3.321513 4.696978 5.376974 4.962473 6.012299 0.000000 3.657555 3.635624 2.590653 2.444841 1.381714 4.969964 4.962746 5.999042 6.012426 3.320937 5.376519 2.854873 0.000000 2.726711 4.104946 2.394969 4.638836 3.816749 2.445339 5.021038 4.878525 3.789890 1.406225 1.411739 5.998627 4.696306 0.000000 4.617793 3.796167 4.197339 2.378633 2.768418 5.998405 4.688099 6.037622 6.594950 5.355466 6.860049 1.397895 2.444336 6.581500 0.000000 4.617717 4.197584 3.795736 2.768554 2.378468 5.998270 5.355937 6.582057 6.860269 4.687390 6.594454 2.444473 1.397706 6.036830 1.408562 0.000000 4.221187 3.762347 5.598670 5.099937 6.062848 3.805270 2.502995 1.494281 2.506631 6.495823 5.041069 5.761378 7.397899 6.247851 7.150526 7.858399 0.000000 3.381160 2.150774 4.429275 2.935630 4.241864 3.943047 1.085599 2.172627 3.443444 5.702340 5.342369 3.188196 5.380451 6.067824 4.582976 5.501945 2.718308 0.000000 3.370438 3.890145 4.609289 5.314720 5.662807 2.164574 3.439418 2.171456 1.087702 4.960367 2.825697 6.460420 7.027935 4.219007 7.682495 7.924418 2.709730 4.335183 0.000000 3.385315 4.436170 2.157722 4.252215 2.947215 3.942286 5.708013 6.070789 5.342262 1.084913 3.437858 5.391932 3.201310 2.164375 5.514583 4.595911 7.553999 6.586852 6.034500 0.000000 3.374139 4.614821 3.889115 5.665974 5.314398 2.171398 4.969064 4.230276 2.837307 3.433811 1.087026 7.031601 6.458127 2.163222 7.926089 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.17414 0.81351 0.75030 0.42966 0.94967 0.94059 0.80990 0.02226 0.39152 0.22541 1.17426 0.81360 0.75910 0.35646 0.92704 0.94981 0.77652 -0.13974 -0.12800 0.20471 1.17426 0.81363 0.75875 0.35751 0.92472 0.94984 0.77913 -0.18911 -0.10697 0.20590 1.17428 0.81368 0.75440 0.41151 0.92064 0.93309 0.78685 -0.11030 -0.13633 0.21994 1.17428 0.81368 0.75493 0.40539 0.93852 0.91553 0.78578 -0.09697 -0.16018 0.21957 1.17426 0.81375 0.76030 0.35749 0.94383 0.94013 0.77489 -0.35167 -0.18460 0.19070 1.17431 0.81388 0.74912 0.57362 0.92796 0.95383 0.76451 0.19697 0.24890 0.23854 1.17438 0.81398 0.75939 0.34851 0.91860 0.91892 0.75473 -0.23843 -0.19569 0.21244 1.17433 0.81392 0.74787 0.57916 0.93884 0.91827 0.77346 0.24007 0.18983 0.25360 1.17432 0.81398 0.75195 0.54926 0.93572 0.94804 0.75657 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-123.2345 -47.2774 -3.5135 -51.1912 -2.8264 3.1791 2.5713 -779.1667 -619.9493 -363.8173 1.6619 1.0306 2.4183 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 0 204.18189999999993 AuxInfo=1/0/N:17,16,15,14,11,13,12,10,9,7,8,6,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:29C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s2;s7;s6s8;s3;s6;s4;s5;s10s11;s12;s13s15;s8;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.432093 0.000000 1.431121 2.367052 0.000000 2.331615 1.484473 2.371707 0.000000 2.331001 2.371464 1.484312 1.445256 0.000000 1.415722 2.512735 2.520874 3.701805 3.704942 0.000000 2.429590 1.396237 3.663675 2.665977 3.756522 2.885412 0.000000 2.793673 2.457588 4.217821 3.915216 4.743584 2.477055 1.445858 0.000000 2.426217 2.855379 3.783189 4.303136 4.719708 1.438569 2.479686 1.407894 0.000000 2.429336 3.665791 1.399658 3.760548 2.670558 2.898243 4.848232 5.113631 4.329947 0.000000 2.421435 3.775462 2.863713 4.718708 4.309083 1.438058 4.316882 3.839846 2.579722 2.494186 0.000000 3.718644 2.637603 3.706801 1.407037 2.474235 5.051858 3.414496 4.827695 5.480334 5.058805 6.121251 0.000000 3.717907 3.706474 2.637383 2.473924 1.406991 5.056501 5.054280 6.126064 6.122704 3.419541 5.489886 2.865501 0.000000 2.763142 4.188884 2.439026 4.720675 3.898935 2.462310 5.082405 4.931911 3.828822 1.437884 1.405850 6.104324 4.818713 0.000000 4.704609 3.874592 4.285710 2.434288 2.824001 6.106785 4.803740 6.191318 6.724485 5.477080 6.995722 1.418419 2.464332 6.718632 0.000000 4.703946 4.285053 3.874297 2.823197 2.434124 6.108329 5.471537 6.734911 6.992761 4.808758 6.731366 2.463663 1.418481 6.180088 1.416605 0.000000 4.313004 3.833881 5.735429 5.210165 6.184989 3.872836 2.550885 1.519467 2.544320 6.615304 5.123359 5.901486 7.540090 6.329801 7.312342 8.022112 0.000000 3.442625 2.181973 4.548314 3.031896 4.349207 3.981914 1.097093 2.194388 3.458463 5.816833 5.413975 3.322051 5.505820 6.150754 4.736921 5.653822 2.726099 0.000000 3.428051 3.952339 4.701335 5.397958 5.752642 2.198365 3.470181 2.168782 1.097134 5.028996 2.861777 6.574078 7.145740 4.249366 7.821297 8.065030 2.744618 4.354626 0.000000 3.443483 4.553717 2.187663 4.359183 3.043471 3.993152 5.818830 6.182034 5.425580 1.095637 3.470795 5.517699 3.336748 2.194759 5.668286 4.751800 7.691008 6.733417 6.109325 0.000000 3.426726 4.696669 3.959844 5.752910 5.403611 2.202257 5.020513 4.261535 2.869074 3.480556 1.096475 7.145311 6.582602 2.172494 8.068189 7.827608 5.326940 6.102963 2.716453 4.361792 0.000000 4.272303 2.960931 4.553833 2.183061 3.474882 5.473513 3.281355 4.724573 5.626307 5.943395 6.689099 1.095704 3.961158 6.861840 2.184059 3.454275 5.556523 2.840728 6.687074 6.498754 7.648961 0.000000 4.271739 4.553805 2.961140 3.474782 2.183261 5.481707 5.939538 6.886640 6.694494 3.286704 5.640499 3.961110 1.095661 4.723390 3.454637 2.183954 8.351693 6.487934 7.652917 2.856467 6.699566 5.056728 0.000000 3.859275 5.284235 3.423222 5.760928 4.826202 3.451291 6.162203 5.926363 4.731388 2.183733 2.161633 7.125602 5.581608 1.096136 7.646741 6.983460 7.268704 7.236999 4.981038 2.498038 2.485565 7.920906 5.303325 0.000000 5.741584 4.798905 5.379893 3.427993 3.919588 7.128380 5.565604 6.994491 7.651590 6.568803 8.066880 2.180418 3.451576 7.813984 1.095682 2.177027 7.992126 5.314632 8.747257 6.726289 9.131827 2.510986 4.351471 8.740979 0.000000 5.740828 5.379279 4.798521 3.918838 3.427763 7.130934 6.563295 7.830406 8.064674 5.570525 7.660272 3.450945 2.180269 6.986655 2.176776 1.095734 9.114170 6.711603 9.129394 5.329781 8.755092 4.351220 2.510476 7.700533 2.497749 0.000000 4.839260 4.636987 6.266357 6.080104 6.914648 4.087078 3.482021 2.181838 2.650472 6.963195 5.129371 6.888353 8.303778 6.451710 8.285043 8.903210 1.103146 3.802865 2.385178 8.057563 5.100909 6.612316 9.037635 7.287365 9.013305 9.998907 0.000000 4.820501 4.180289 6.201835 5.445679 6.516757 4.520661 2.861706 2.179873 3.278668 7.152961 5.794199 5.983546 7.823521 6.951586 7.389176 8.194792 1.106641 2.771352 3.515356 8.206643 6.034062 5.527339 8.682747 7.907556 7.988712 9.271418 1.785141 0.000000 4.820467 4.178371 6.201626 5.442909 6.515081 4.522355 2.859003 2.179951 3.281021 7.153816 5.796742 5.979410 7.821413 6.953606 7.385084 8.191601 1.106635 2.766448 3.519229 8.207358 6.037523 5.522245 8.681193 7.910056 7.983981 9.268118 1.785173 1.778989 0.000000 0.7645205 0.4181300 0.2707606 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= 191 191 192 192 192 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8001 NPrTT= 41434 LenC2= 7385 LenP2D= 25077. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 9.20D-05 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 190 190 190 191 191 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -653.894572557140 -653.981326869045 -0.086754311904 -654.124525194423 -0.143198325379 -654.118744493208 0.005780701215 -654.129487511150 -0.010743017942 -654.130026465592 -0.000538954442 -654.130059513457 -0.000033047865 -654.130064575303 -0.000005061846 -654.129999574074 0.000065001230 -654.129999680663 -0.000000106590 -654.129999716851 -0.000000036187 -654.129999845153 -0.000000128302 -654.129999851157 -0.000000006004 -654.129999851594 -0.000000000436 -654.129999851625 -0.000000000031 -654.129999851643 -0.000000000019 -654.129999852 16 6.518898315247e+02 -3.654057470099e+03 1.280401853344e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739642. IVT= 134232 IEndB= 134232 NGot= 4160749568 MDV= 3981717267 LenX= 3981717267 LenY= 3981679190 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.07238311e-01 1.25723495e-01 1.81929328e-02 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 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 0.008060736 -0.003952851 -0.000195235 -0.004642704 0.030745087 0.000692471 -0.019133840 -0.023912921 -0.000095801 0.005407373 -0.002798040 -0.000098653 0.005688663 -0.000502866 0.000004539 0.002847579 0.000234053 0.000823395 -0.013011463 0.003927343 0.000347100 0.021011536 -0.010087871 -0.002246756 0.005821143 0.013401444 -0.000035643 -0.012489029 -0.006265840 -0.000025385 0.000837238 -0.023589123 -0.000070065 -0.002038150 0.009549540 -0.000026124 -0.006288056 -0.007492465 -0.000003243 0.022139864 0.000558124 -0.000053410 -0.013658312 0.002162375 0.000018496 -0.012848586 0.005182714 0.000006108 0.004302346 0.004480901 -0.003544895 0.000324306 0.007631444 -0.000366688 0.006551631 0.000644912 -0.000497063 -0.005057489 -0.005455756 0.000028165 0.006247614 -0.002142126 0.000004488 0.001921431 0.007213249 0.000004202 -0.001946565 -0.007177924 0.000005024 0.001762506 -0.005262500 0.000017231 -0.004846388 0.003673016 -0.000001513 -0.005971407 -0.000713002 -0.000010744 0.006414008 -0.000797082 -0.000384950 -0.001695359 0.006055132 -0.000366088 0.004289375 0.004691033 0.006071036 0.030745087 0.007917776 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -654.143590174329 -654.143693457560 -0.000103283231 -654.143632558841 0.000060898719 -654.143632712052 -0.000000153211 -654.143632744844 -0.000000032793 -654.143632814327 -0.000000069482 -654.143632823672 -0.000000009345 -654.143632823995 -0.000000000324 -654.143632824057 -0.000000000062 -654.143632824069 -0.000000000012 -654.143632824 10 6.507014737614e+02 -3.616113937671e+03 1.262120882098e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739642. IVT= 134232 IEndB= 134232 NGot= 4160749568 MDV= 3981717267 LenX= 3981717267 LenY= 3981679190 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= 18915 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 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 -9.921277 -9.915687 -9.912550 -9.912260 -9.912010 -9.911896 -9.911686 -9.911031 -9.910897 -9.910281 -9.906945 -9.906143 -9.905942 -9.905425 -9.905137 -9.896572 -9.894412 -0.818013 -0.774099 -0.752766 -0.729335 -0.692695 -0.681095 -0.657685 -0.648165 -0.622118 -0.578641 -0.566992 -0.537358 -0.520276 -0.511575 -0.461825 -0.458692 -0.447227 -0.437017 -0.403484 -0.402038 -0.383801 -0.378945 -0.378769 -0.375703 -0.367759 -0.362241 -0.350263 -0.341849 -0.332607 -0.320328 -0.310646 -0.303263 -0.290368 -0.289264 -0.286989 -0.269377 -0.237068 -0.219972 -0.196895 -0.192889 -0.092783 -0.051883 -0.034395 -0.011189 0.018325 0.041923 0.089890 0.091214 0.096556 0.105382 0.122264 0.127348 0.128371 0.129724 0.130969 0.146018 0.147204 0.155170 0.160314 0.177815 0.180283 0.186081 0.196192 0.205907 0.210393 0.215261 0.230130 0.242535 0.245669 0.248834 0.261769 0.265503 0.272474 0.275374 0.282628 0.285829 0.289798 0.303373 0.308870 0.320141 0.321697 0.326786 0.336260 0.336560 0.340229 0.359182 0.361601 0.362812 0.364090 0.367626 0.382621 0.390918 0.391398 0.396893 0.403238 0.409847 0.416618 0.420793 0.424753 0.427639 0.431165 0.436909 0.442456 0.446745 0.465600 0.482430 0.513835 0.515058 0.519537 0.520443 0.530236 0.566423 0.576094 0.588159 0.591103 0.604995 0.605964 0.616174 0.622221 0.654618 0.660641 0.667337 0.701228 0.708340 0.718229 0.751167 0.795490 0.816863 0.848574 0.864126 0.877777 0.891460 0.908534 0.943457 0.954131 0.971247 0.977901 0.995407 1.011676 1.015420 1.030422 1.046583 1.064751 1.101874 1.125350 1.138215 1.145623 1.163232 1.185805 1.194701 1.211454 1.218836 1.263656 1.269079 1.290447 1.312721 1.344426 1.395503 1.440989 1.465821 22.249262 22.457009 22.489292 22.535697 22.584948 22.600674 22.614025 22.632213 22.639350 22.678770 22.697418 22.726801 22.732956 22.758659 22.771088 22.810352 22.840012 15.956636 15.952861 15.953959 15.951894 15.953449 15.952078 15.952485 15.954283 15.955957 15.955375 15.954180 15.954477 15.954532 15.955995 15.956479 15.948756 15.955790 1.470589 1.489380 1.501270 1.528695 1.567693 1.613200 1.606599 1.668495 1.516523 1.504521 1.551481 1.475745 1.486011 1.402681 1.363623 1.190762 1.299904 1.256977 1.297067 1.351644 1.308484 1.363167 0.899057 1.378976 1.316815 0.920965 1.369884 1.298312 1.273942 0.962038 1.497889 1.473938 1.026429 1.545553 1.504499 1.064803 1.126323 1.185977 1.242708 1.228932 1.376077 1.358820 1.467846 1.510149 1.525601 1.561019 1.011606 1.095047 1.181980 1.126644 1.124436 1.184479 1.120198 1.196516 1.799494 1.180674 1.822317 1.129933 1.102056 0.914356 1.391415 0.883035 1.601126 1.314845 1.459722 1.292440 1.001867 1.401108 1.504171 1.416549 1.205929 1.280002 1.071808 1.283794 1.527339 1.291249 1.765485 1.327239 1.613289 1.343342 1.890114 1.995846 1.337312 1.640814 1.788470 1.772585 1.993924 1.473199 1.808514 1.438204 1.743671 2.080746 1.475533 2.296414 1.814455 2.224128 1.960951 1.509169 1.913052 1.524426 2.279620 2.002884 1.456389 2.659141 1.920481 1.539927 2.125697 1.524085 1.543314 2.170046 2.305842 1.543449 2.369088 1.909439 1.557034 3.093280 2.265905 2.267207 2.248414 3.095068 2.853397 3.185567 2.481546 2.591313 2.942775 2.192095 2.362502 2.424926 2.488110 2.467043 2.584543 2.926103 2.761253 2.883203 2.818999 2.934694 2.927615 2.881455 2.882541 2.900815 2.816412 2.989579 2.527537 2.676697 2.763764 2.706616 2.659455 2.713472 2.733916 2.828873 2.760532 3.024143 2.906836 3.016020 2.641421 2.782568 2.936507 2.920389 2.891426 2.879570 57.413948 57.407568 57.411271 57.410047 57.408037 57.409595 57.406711 57.400019 57.396050 57.402588 57.402771 57.402013 57.396495 57.395925 57.396833 57.379688 57.385373 6.507014737614D+02 PT1861S Thu May 4 11:04:39 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 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 -0.506960 0.306235 0.332343 0.232238 0.249462 0.580929 -0.641651 0.533173 -0.629352 -0.445523 -0.465092 -0.443009 -0.451843 -0.228657 -0.252894 -0.247618 -0.832959 0.260166 0.250008 0.254209 0.243115 0.260541 0.261003 0.228124 0.231179 0.231247 0.227154 0.224743 0.239688 0.00000 -9.91190 -9.91169 -9.91103 -9.91090 -9.91028 -9.90694 -9.90614 -9.90594 -9.90542 -9.90514 -9.89657 -9.89441 -0.81801 -0.77410 -0.75277 -0.72934 -0.69270 -0.68109 -0.65768 -0.64816 -0.62212 -0.57864 -0.56699 -0.53736 -0.52028 -0.51158 -0.46183 -0.45869 -0.44723 -0.43702 -0.40348 -0.40204 -0.38380 -0.37894 -0.37877 -0.37570 -0.36776 -0.36224 -0.35026 -0.34185 -0.33261 -0.32033 -0.31065 -0.30326 -0.29037 -0.28926 -0.28699 -0.26938 -0.23707 -0.21997 -0.19689 -0.19289 -0.09278 -0.05188 -0.03440 -0.01119 0.01832 0.04192 0.08989 0.09121 0.09656 0.10538 0.12226 0.12735 0.12837 0.12972 0.13097 0.14602 0.14720 0.15517 0.16031 0.17781 0.18028 0.18608 0.19619 0.20591 0.21039 0.21526 0.23013 0.24254 0.24567 0.24883 0.26177 0.26550 0.27247 0.27537 0.28263 0.28583 0.28980 0.30337 0.30887 0.32014 0.32170 0.32679 0.33626 0.33656 0.34023 0.35918 0.36160 0.36281 0.36409 0.36763 0.38262 0.39092 0.39140 0.39689 0.40324 0.40985 0.41662 0.42079 0.42475 0.42764 0.43117 0.43691 0.44246 0.44674 0.46560 0.48243 0.51384 0.51506 0.51954 0.52044 0.53024 0.56642 0.57609 0.58816 0.59110 0.60500 0.60596 0.61617 0.62222 0.65462 0.66064 0.66734 0.70123 0.70834 0.71823 0.75117 0.79549 0.81686 0.84857 0.86413 0.87778 0.89146 0.90853 0.94346 0.95413 0.97125 0.97790 0.99541 1.01168 1.01542 1.03042 1.04658 1.06475 1.10187 1.12535 1.13821 1.14562 1.16323 1.18580 1.19470 1.21145 1.21884 1.26366 1.26908 1.29045 1.31272 1.34443 1.39550 1.44099 1.46582 22.24926 22.45701 22.48929 22.53570 22.58495 22.60067 22.61403 22.63221 22.63935 22.67877 22.69742 22.72680 22.73296 22.75866 22.77109 22.81035 22.84001 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 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 -9.92128 -9.91569 -9.91255 -9.91226 -9.91201 -9.91190 -9.91169 -9.91103 -9.91090 -9.91028 -9.90694 -9.90614 -9.90594 -9.90542 -9.90514 -9.89657 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 1 C 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.17425 0.81361 0.74516 0.51340 0.93165 0.91744 0.79419 0.00557 0.35959 0.23477 1.17433 0.81368 0.75505 0.41065 0.91180 0.93150 0.77130 -0.13159 -0.10805 0.21160 1.17433 0.81372 0.75532 0.41035 0.90530 0.93491 0.77258 -0.16527 -0.11532 0.21277 1.17435 0.81374 0.75144 0.46115 0.90418 0.92025 0.78020 -0.10187 -0.16095 0.22503 1.17435 0.81374 0.75201 0.45596 0.92371 0.90128 0.77919 -0.09947 -0.18205 0.22468 1.17433 0.81380 0.75644 0.41900 0.92758 0.92359 0.76796 -0.35644 -0.18677 0.19851 1.17436 0.81394 0.74698 0.60262 0.91089 0.94412 0.75957 0.12292 0.23054 0.24521 1.17443 0.81403 0.75801 0.37722 0.90033 0.91282 0.75216 -0.24271 -0.16808 0.21418 1.17437 0.81394 0.74872 0.58519 0.93112 0.91196 0.76848 0.23528 0.21920 0.25958 1.17438 0.81403 0.75054 0.57323 0.92117 0.93559 0.75294 0.18748 0.07493 0.24401 1.17439 0.81402 0.75229 0.56477 0.93949 0.91008 0.75531 0.20213 0.08284 0.25314 1.17436 0.81402 0.74984 0.56248 0.91681 0.94219 0.75975 0.06967 0.19661 0.24583 1.17436 0.81402 0.74965 0.56472 0.91871 0.94040 0.75984 0.04281 0.23043 0.24532 1.17442 0.81413 0.75554 0.51087 0.90487 0.93872 0.75476 -0.04982 0.16002 0.25239 1.17442 0.81414 0.75499 0.52273 0.92106 0.92260 0.75691 0.06204 0.06192 0.25061 1.17442 0.81414 0.75523 0.52241 0.93467 0.90927 0.75646 0.14463 -0.02359 0.25033 1.17419 0.81430 0.72237 0.73990 0.90554 0.90350 0.92432 0.21284 0.20470 0.22716 0.51584 0.23403 0.51555 0.24202 0.51602 0.23589 0.51521 0.24623 0.51670 0.23232 0.51657 0.23214 0.51591 0.26352 0.51601 0.25769 0.51601 0.25763 0.51172 0.26282 0.50795 0.26130 0.50797 0.26140 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 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 -0.489622 0.259743 0.301306 0.232488 0.256588 0.562000 -0.551137 0.507606 -0.647834 -0.428296 -0.448450 -0.431559 -0.440267 -0.215914 -0.241420 -0.237975 -0.828825 0.250126 0.242430 0.248095 0.238569 0.250979 0.251288 0.220571 0.226297 0.226364 0.225466 0.230754 0.230631 0.00000 2.84693970e-01 1.53069277e-01 -4.40470295e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7236 0.3891 -0.0011 0.8216 -83.7285 -82.7410 -105.9262 1.6770 -0.1367 0.2049 7.0700 8.0576 -15.1276 1.6770 -0.1367 0.2049 -9.5841 -13.3210 0.2508 -1.7130 -2.0239 0.1551 1.4778 0.6258 -0.0526 -0.0274 -3052.8916 -1733.8863 -126.0956 -49.8025 6.8803 -44.3705 -5.4064 12.4707 -9.4042 -799.5542 -655.7382 -373.4672 -1.0014 2.3966 2.5411 0 -654.1436328 7.841E-9 1.649E-5 5.2564021,5.9905978,-11.2469999,1.2468348,-0.1016478,0.1523409 C01 [X(C17H12)] 0.284694 0.1530693 -0.0004405 @ 0.000009725 0.000033936 -0.000014250 -0.000013056 -0.000040652 -0.000009973 -0.000020067 -0.000036544 -0.000002966 0.000000239 0.000004865 0.000004767 0.000000414 0.000001750 0.000007662 0.000010110 0.000049766 -0.000011329 0.000045746 -0.000000111 0.000003773 -0.000057652 0.000036843 0.000017533 -0.000003049 -0.000033310 0.000017258 -0.000021867 0.000030703 0.000013832 -0.000011486 -0.000038932 -0.000005767 0.000004486 -0.000003932 -0.000005801 0.000006711 -0.000007365 -0.000004396 0.000048557 0.000012030 0.000005387 -0.000007100 -0.000014530 -0.000001876 -0.000001435 0.000005231 0.000000835 -0.000001187 0.000003533 -0.000004507 -0.000007315 -0.000002486 -0.000000228 0.000004407 0.000009053 0.000002519 0.000008254 -0.000006388 -0.000001242 0.000005600 0.000009422 0.000003781 -0.000004433 -0.000002422 -0.000001067 0.000001038 -0.000004004 0.000000468 -0.000001442 0.000000590 0.000002234 -0.000000802 -0.000003562 -0.000001154 0.000000894 -0.000009214 -0.000000592 0.000007565 0.000004848 -0.000006296 0.000000352 0.000007555 -0.000000434 -0.000003208 -0.000006674 -0.000008172 204.18189999999993 AuxInfo=1/0/N:17,16,15,14,11,13,12,10,9,7,8,6,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:29C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s2;s7;s6s8;s3;s6;s4;s5;s10s11;s12;s13s15;s8;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000035702 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C17H12)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 204.18189999999993 0 1 AuxInfo=1/0/N:17,16,15,14,11,13,12,10,9,7,8,6,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:29C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s2;s7;s6s8;s3;s6;s4;s5;s10s11;s12;s13s15;s8;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32705.inp" -scrdir="/scratch/" chk=000035702-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 000035702 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 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 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 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 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| 0.000197 0.000049 0.007684 0.001680 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.831012e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1049.1479603628 194 456 194 57 57 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 29 29 29 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 0 204.18189999999993 AuxInfo=1/0/N:17,16,15,14,11,13,12,10,9,7,8,6,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:29C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s2;s7;s6s8;s3;s6;s4;s5;s10s11;s12;s13s15;s8;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.432093 0.000000 1.431120 2.367052 0.000000 2.331615 1.484473 2.371706 0.000000 2.331000 2.371463 1.484312 1.445255 0.000000 1.415722 2.512735 2.520874 3.701804 3.704941 0.000000 2.429590 1.396237 3.663675 2.665977 3.756521 2.885412 0.000000 2.793673 2.457588 4.217820 3.915216 4.743583 2.477054 1.445858 0.000000 2.426217 2.855378 3.783188 4.303136 4.719708 1.438569 2.479686 1.407893 0.000000 2.429337 3.665791 1.399659 3.760548 2.670558 2.898243 4.848231 5.113631 4.329947 0.000000 2.421436 3.775463 2.863713 4.718708 4.309083 1.438059 4.316882 3.839846 2.579723 2.494186 0.000000 3.718644 2.637604 3.706801 1.407037 2.474235 5.051858 3.414495 4.827696 5.480334 5.058806 6.121251 0.000000 3.717906 3.706474 2.637383 2.473924 1.406991 5.056500 5.054279 6.126063 6.122703 3.419541 5.489886 2.865501 0.000000 2.763141 4.188884 2.439025 4.720674 3.898935 2.462310 5.082404 4.931910 3.828822 1.437884 1.405849 6.104324 4.818713 0.000000 4.704609 3.874592 4.285711 2.434289 2.824002 6.106785 4.803740 6.191319 6.724485 5.477081 6.995723 1.418419 2.464332 6.718632 0.000000 4.703946 4.285054 3.874298 2.823198 2.434124 6.108329 5.471536 6.734911 6.992761 4.808758 6.731367 2.463663 1.418482 6.180088 1.416605 0.000000 4.313005 3.833881 5.735429 5.210166 6.184989 3.872836 2.550886 1.519467 2.544320 6.615304 5.123359 5.901487 7.540090 6.329800 7.312342 8.022113 0.000000 3.442624 2.181973 4.548313 3.031896 4.349207 3.981913 1.097093 2.194389 3.458462 5.816833 5.413975 3.322052 5.505820 6.150753 4.736922 5.653822 2.726099 0.000000 3.428051 3.952338 4.701334 5.397958 5.752642 2.198365 3.470181 2.168782 1.097134 5.028996 2.861776 6.574078 7.145740 4.249366 7.821297 8.065029 2.744618 4.354626 0.000000 3.443484 4.553718 2.187663 4.359183 3.043471 3.993153 5.818830 6.182035 5.425580 1.095637 3.470795 5.517700 3.336747 2.194759 5.668287 4.751800 7.691008 6.733417 6.109325 0.000000 3.426727 4.696670 3.959844 5.752911 5.403611 2.202258 5.020514 4.261535 2.869074 3.480556 1.096475 7.145311 6.582602 2.172495 8.068190 7.827609 5.326940 6.102963 2.716453 4.361792 0.000000 4.272303 2.960931 4.553833 2.183062 3.474881 5.473512 3.281354 4.724573 5.626306 5.943395 6.689099 1.095704 3.961158 6.861840 2.184060 3.454275 5.556523 2.840728 6.687074 6.498754 7.648961 0.000000 4.271739 4.553805 2.961141 3.474783 2.183262 5.481707 5.939538 6.886641 6.694494 3.286705 5.640499 3.961110 1.095662 4.723390 3.454638 2.183954 8.351694 6.487934 7.652917 2.856467 6.699567 5.056728 0.000000 3.859275 5.284235 3.423222 5.760928 4.826202 3.451291 6.162203 5.926363 4.731388 2.183732 2.161633 7.125602 5.581608 1.096137 7.646741 6.983460 7.268704 7.236998 4.981038 2.498038 2.485566 7.920906 5.303325 0.000000 5.741584 4.798905 5.379894 3.427993 3.919588 7.128379 5.565603 6.994491 7.651590 6.568804 8.066881 2.180418 3.451577 7.813984 1.095682 2.177027 7.992127 5.314631 8.747256 6.726289 9.131828 2.510986 4.351471 8.740979 0.000000 5.740827 5.379279 4.798521 3.918838 3.427763 7.130933 6.563294 7.830406 8.064673 5.570526 7.660272 3.450944 2.180269 6.986655 2.176775 1.095734 9.114170 6.711603 9.129394 5.329782 8.755092 4.351219 2.510476 7.700532 2.497749 0.000000 4.839260 4.636987 6.266357 6.080105 6.914648 4.087078 3.482022 2.181838 2.650472 6.963195 5.129371 6.888354 8.303778 6.451710 8.285044 8.903211 1.103146 3.802866 2.385178 8.057563 5.100909 6.612316 9.037636 7.287365 9.013305 9.998907 0.000000 4.820501 4.180289 6.201834 5.445679 6.516756 4.520661 2.861706 2.179873 3.278668 7.152962 5.794199 5.983546 7.823521 6.951585 7.389177 8.194791 1.106641 2.771351 3.515356 8.206644 6.034062 5.527339 8.682748 7.907557 7.988711 9.271418 1.785142 0.000000 4.820467 4.178371 6.201625 5.442909 6.515081 4.522355 2.859003 2.179951 3.281021 7.153816 5.796742 5.979410 7.821413 6.953605 7.385085 8.191601 1.106634 2.766448 3.519228 8.207358 6.037523 5.522245 8.681194 7.910056 7.983981 9.268118 1.785173 1.778990 0.000000 C17H12 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 0 204.18189999999993 AuxInfo=1/0/N:17,16,15,14,11,13,12,10,9,7,8,6,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:29C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s2;s7;s6s8;s3;s6;s4;s5;s10s11;s12;s13s15;s8;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7645205 0.4181300 0.2707607 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= 8001 NPrTT= 41434 LenC2= 7385 LenP2D= 25077. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 9.20D-05 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 189 190 190 190 190 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -653.934167186904 -654.011641962911 -0.077474776008 -654.140299453919 -0.128657491008 -654.137559979656 0.002739474263 -654.143093674009 -0.005533694353 -654.143524657728 -0.000430983719 -654.143552585481 -0.000027927753 -654.143558195557 -0.000005610076 -654.143582685291 -0.000024489734 -654.143582655059 0.000000030232 -654.143582818972 -0.000000163913 -654.143582914765 -0.000000095793 -654.143582917626 -0.000000002861 -654.143582917806 -0.000000000180 -654.143582917829 -0.000000000023 -654.143582917836 -0.000000000007 -654.143582918 16 6.507017776445e+02 -3.616114595546e+03 1.262121274621e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739574. IVT= 134164 IEndB= 134164 NGot= 939524096 MDV= 760491863 LenX= 760491863 LenY= 760453786 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= 18915 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182614064. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 8.68D-15 1.11D-09 XBig12= 9.49D+02 2.21D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.68D-15 1.11D-09 XBig12= 1.66D+02 2.75D+00. 87 vectors produced by pass 2 Test12= 8.68D-15 1.11D-09 XBig12= 1.36D+00 1.13D-01. 87 vectors produced by pass 3 Test12= 8.68D-15 1.11D-09 XBig12= 5.78D-04 2.26D-03. 68 vectors produced by pass 4 Test12= 8.68D-15 1.11D-09 XBig12= 1.16D-07 3.18D-05. 14 vectors produced by pass 5 Test12= 8.68D-15 1.11D-09 XBig12= 1.17D-11 3.04D-07. 2 vectors produced by pass 6 Test12= 8.68D-15 1.11D-09 XBig12= 6.31D-15 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 432 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 279.463 6.448 231.701 0.004 -0.005 73.475 596.185 19.583 537.130 -0.002 -0.017 113.330 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1847.700S Fri May 5 11:34:22 2017 -9.92128 -9.91568 -9.91254 -9.91226 -9.91200 -9.91189 -9.91168 -9.91103 -9.91089 -9.91028 -9.90694 -9.90614 -9.90593 -9.90542 -9.90513 -9.89656 -9.89441 -0.81801 -0.77409 -0.75276 -0.72933 -0.69269 -0.68109 -0.65768 -0.64816 -0.62212 -0.57864 -0.56699 -0.53736 -0.52027 -0.51157 -0.46182 -0.45869 -0.44722 -0.43701 -0.40348 -0.40204 -0.38380 -0.37894 -0.37877 -0.37570 -0.36776 -0.36223 -0.35026 -0.34185 -0.33261 -0.32032 -0.31064 -0.30326 -0.29036 -0.28926 -0.28699 -0.26937 -0.23707 -0.21997 -0.19689 -0.19289 -0.09278 -0.05188 -0.03439 -0.01119 0.01833 0.04193 0.08990 0.09122 0.09659 0.10539 0.12227 0.12735 0.12837 0.12973 0.13097 0.14602 0.14721 0.15517 0.16032 0.17781 0.18028 0.18609 0.19620 0.20591 0.21040 0.21527 0.23015 0.24254 0.24567 0.24885 0.26179 0.26555 0.27248 0.27541 0.28268 0.28590 0.28981 0.30336 0.30887 0.32015 0.32170 0.32681 0.33625 0.33657 0.34022 0.35923 0.36160 0.36281 0.36411 0.36762 0.38263 0.39091 0.39141 0.39691 0.40325 0.40986 0.41664 0.42080 0.42476 0.42764 0.43119 0.43693 0.44249 0.44680 0.46560 0.48242 0.51384 0.51509 0.51953 0.52046 0.53024 0.56643 0.57609 0.58814 0.59110 0.60499 0.60596 0.61617 0.62221 0.65462 0.66064 0.66734 0.70123 0.70833 0.71823 0.75117 0.79550 0.81686 0.84858 0.86413 0.87777 0.89146 0.90853 0.94347 0.95414 0.97125 0.97791 0.99541 1.01167 1.01544 1.03043 1.04660 1.06475 1.10188 1.12534 1.13823 1.14563 1.16323 1.18581 1.19470 1.21147 1.21884 1.26365 1.26908 1.29045 1.31274 1.34442 1.39550 1.44099 1.46582 22.24927 22.45702 22.48930 22.53570 22.58495 22.60068 22.61403 22.63222 22.63935 22.67878 22.69742 22.72681 22.73296 22.75866 22.77109 22.81036 22.84002 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 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 -0.489490 0.259808 0.301243 0.232364 0.256814 0.562018 -0.551064 0.507578 -0.647871 -0.428344 -0.448475 -0.431605 -0.440279 -0.215969 -0.241426 -0.238001 -0.828818 0.250108 0.242435 0.248080 0.238563 0.250979 0.251267 0.220581 0.226284 0.226369 0.225465 0.230754 0.230632 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 C C C C C C C C C C C C C C C C C -0.489490 0.259808 0.301243 0.232364 0.256814 0.562018 -0.300956 0.507578 -0.405436 -0.180263 -0.209912 -0.180626 -0.189012 0.004612 -0.015142 -0.011633 -0.141966 0.00000 2.92693511e-01 -1.37175120e-01 -4.26562204e-05 2.79463137e+02 6.44818367e+00 2.31700518e+02 3.53815838e-03 -5.19768074e-03 7.34753309e+01 -9.7060 -0.0006 -0.0005 -0.0004 2.9087 7.7414 85.5524 92.3615 114.0619 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 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 85.5504 92.3530 114.0609 147.5210 176.4675 224.6293 274.5119 275.3506 304.0850 368.0178 419.3589 434.6311 438.4240 488.0712 503.9221 521.2814 574.0993 586.7075 609.2875 635.4135 645.9478 654.3987 713.7410 756.3738 766.5495 785.4549 798.1319 831.6174 868.4531 884.6427 888.6883 920.2004 925.1063 926.9596 951.7384 971.7752 982.0946 984.5046 1001.9067 1020.7248 1034.6326 1051.7203 1076.8310 1113.4115 1150.7945 1167.0427 1174.2387 1193.0153 1228.6907 1244.2601 1288.0843 1300.5538 1341.3787 1373.8872 1397.3433 1399.0846 1426.4691 1435.7683 1438.5855 1460.6086 1468.9896 1474.3924 1488.9102 1491.7400 1581.2758 1615.2978 1617.1375 1618.2887 1633.1895 2973.5055 3050.1271 3084.6601 3119.9655 3122.0527 3122.6717 3124.9771 3130.7163 3135.3653 3142.5940 3155.1692 3161.4711 1.1618 3.4167 3.4326 3.6350 4.0541 3.5679 3.3275 3.5816 4.3089 4.7236 5.6177 3.1891 3.8959 5.0938 3.3616 5.3083 5.5304 3.3404 7.4833 3.3091 6.3400 2.9171 5.2686 1.3700 1.6922 5.3076 2.1252 2.3052 6.3271 1.4480 1.7189 1.5487 5.0858 1.5337 1.4520 4.4692 1.3755 1.3386 1.5333 2.0986 2.3477 1.5795 2.4804 2.1579 1.8897 1.3916 1.1780 1.3825 1.5580 2.3157 1.8942 1.9592 3.5225 2.6151 1.2519 3.6741 3.6527 3.1662 2.8770 2.0872 1.0460 2.4472 3.6991 2.2538 6.3375 6.8431 8.0903 7.4792 7.4039 1.0374 1.0975 1.0986 1.0911 1.0857 1.0857 1.0916 1.0898 1.0921 1.0947 1.0983 1.1003 0.0050 0.0172 0.0263 0.0466 0.0744 0.1061 0.1477 0.1600 0.2348 0.3769 0.5821 0.3549 0.4412 0.7149 0.5029 0.8499 1.0739 0.6775 1.6368 0.7872 1.5586 0.7360 1.5813 0.4618 0.5858 1.9293 0.7976 0.9393 2.8116 0.6677 0.7999 0.7726 2.5644 0.7765 0.7749 2.4866 0.7817 0.7644 0.9068 1.2882 1.4807 1.0294 1.6946 1.5761 1.4745 1.1167 0.9570 1.1593 1.3858 2.1123 1.8517 1.9525 3.7343 2.9083 1.4402 4.2373 4.3791 3.8456 3.5081 2.6235 1.3300 3.1344 4.8316 2.9549 9.3365 10.5198 12.4655 11.5403 11.6355 5.4041 6.0157 6.1589 6.2578 6.2350 6.2377 6.2807 6.2933 6.3252 6.3699 6.4419 6.4792 0.9317 3.0783 1.0927 1.1248 0.3086 0.3934 0.7103 0.1289 0.3642 0.1778 0.9750 1.1332 0.1462 0.8768 2.2747 2.5001 0.5518 1.5900 0.0446 19.7256 2.3875 0.2565 1.2802 27.4174 69.8249 0.6588 45.2451 3.8846 1.9054 2.4239 36.6590 1.4292 0.0644 1.8220 2.9397 0.4122 1.5029 0.0654 9.8957 4.1932 3.8658 14.2367 0.3193 1.6959 7.8660 1.7423 0.5219 2.5242 1.6042 2.4625 2.3992 2.2588 0.8355 2.1765 11.0015 6.7494 5.1913 8.8610 13.2621 0.1945 13.8565 5.4041 78.3368 12.8573 0.3350 0.5565 6.9689 0.5086 11.2703 43.1429 20.2871 16.3279 11.7037 3.2403 0.9809 15.9679 4.9212 13.4394 28.1416 45.8020 40.1110 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 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.02 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