Gaussian 09 GINC-KIMIK2065 CBGUSER 000270584 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 234.18799999999987 0 1 AuxInfo=1/0/N:18,19,16,17,14,15,12,13,9,10,6,8,5,7,3,4,11,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:30O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s2s3;s3;;s5;s6;s3s6;s4s8;s1s2s7;s5;s7;s6;s8;s12;s13s16;s14;s15s18;s9;s10;s2;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13233.inp" -scrdir="/scratch/" chk=000270584.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000270584 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 16 14 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 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 2 3 3 3 4 5 5 6 6 6 7 7 8 8 9 10 12 12 13 13 14 14 15 15 16 16 17 18 18 19 11 4 11 22 4 5 9 10 7 12 8 9 14 11 13 10 15 20 21 16 23 17 24 18 25 19 26 17 27 28 19 29 30 1.2184 1.4134 1.4204 1.0242 1.4424 1.4678 1.3846 1.3884 1.4105 1.4104 1.4231 1.4204 1.4349 1.4777 1.4073 1.4182 1.4363 1.0937 1.088 1.392 1.09 1.3909 1.0951 1.3693 1.0893 1.3692 1.0887 1.4033 1.0909 1.0887 1.4299 1.0885 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 11 4 4 5 2 2 3 3 3 7 8 8 9 5 5 11 6 6 10 3 3 6 4 4 8 1 1 2 5 5 16 7 7 17 6 6 18 8 8 19 12 12 17 13 13 16 14 14 19 15 15 18 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 11 22 22 5 9 9 3 10 10 7 12 12 9 14 14 11 13 13 10 15 15 6 20 20 8 21 21 2 7 7 16 23 23 17 24 24 18 25 25 19 26 26 17 27 27 16 28 28 19 29 29 18 30 30 123.9429 118.7303 117.3268 119.2612 118.1965 122.5423 119.13 119.7437 121.1263 119.714 121.8504 118.4356 119.3133 119.163 121.5236 121.4862 120.6139 117.8999 119.3908 118.9982 121.611 121.7854 119.9022 118.3124 120.1877 120.9843 118.8281 117.2377 126.2966 116.4657 120.611 119.7394 119.6497 120.1419 118.8914 120.9667 120.5175 118.5213 120.9612 120.3766 118.5028 121.1205 120.5777 119.8195 119.6028 119.6199 120.3046 120.0754 120.2968 121.1123 118.5909 120.6479 120.9097 118.4424 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 11 11 22 22 4 4 22 22 5 5 9 9 4 4 9 9 4 4 5 5 2 2 3 3 3 3 12 12 3 3 7 7 9 9 14 14 8 8 14 14 8 8 9 9 5 5 13 13 5 5 11 11 6 6 15 15 6 6 10 10 5 5 23 23 7 7 24 24 6 6 25 25 8 8 26 26 12 12 27 27 14 14 29 29 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 4 4 4 4 11 11 11 11 4 4 4 4 5 5 5 5 9 9 9 9 10 10 10 10 7 7 7 7 12 12 12 12 8 8 8 8 9 9 9 9 14 14 14 14 11 11 11 11 13 13 13 13 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 19 19 19 19 3 10 3 10 1 7 1 7 2 10 2 10 7 12 7 12 6 20 6 20 8 21 8 21 11 13 11 13 16 23 16 23 10 15 10 15 3 20 3 20 18 25 18 25 1 2 1 2 17 24 17 24 4 21 4 21 19 26 19 26 17 27 17 27 16 28 16 28 19 29 19 29 18 30 18 30 13 28 13 28 15 30 15 30 0.0187 -179.981 -179.9895 0.0107 -179.9941 -0.0355 0.014 179.9726 0.01 -179.9903 -179.9938 0.0059 -0.0196 179.978 179.9844 -0.018 -0.0019 179.9984 179.9941 -0.0055 179.9952 -0.0021 -0.0045 179.9982 0.0018 -179.9998 -179.9959 0.0025 -179.9985 -0.001 -0.0009 179.9966 0.0047 -179.9956 -179.996 0.0037 -0.0033 179.9963 179.9974 -0.0029 -0.0015 179.9986 179.9977 -0.0021 179.979 0.0247 -0.0194 -179.9737 -0.0015 179.995 179.9969 -0.0066 -0.0008 179.9964 179.9995 -0.0032 -0.0031 179.996 179.9966 -0.0043 -0.0018 179.9974 -179.9992 -0.0001 -0.0011 179.9988 -179.9976 0.0023 -0.0013 179.9988 179.9986 -0.0014 0.0003 179.9994 -179.9988 0.0004 0.0028 -179.9971 -179.9964 0.0037 0.0019 -179.9972 -179.9981 0.0027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 180 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 30 30 30 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= 9316 NPrTT= 48637 LenC2= 8315 LenP2D= 27879. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 2.40D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01224 0.01313 0.01469 0.01542 0.01598 0.01689 0.01707 0.01716 0.01727 0.01752 0.01819 0.01851 0.01923 0.01932 0.02047 0.02051 0.02060 0.02063 0.02068 0.02091 0.02092 0.02094 0.02118 0.02126 0.02156 0.02171 0.02288 0.14170 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16009 0.16020 0.16086 0.21857 0.22000 0.22001 0.22549 0.22676 0.23658 0.23862 0.24021 0.24553 0.24822 0.25002 0.25080 0.27235 0.33560 0.34245 0.34477 0.34708 0.34816 0.34844 0.34899 0.34958 0.34977 0.34993 0.35035 0.35083 0.36100 0.38060 0.38198 0.38400 0.39525 0.40214 0.41028 0.41466 0.41965 0.42353 0.43316 0.43832 0.44548 0.45511 0.46050 0.46414 0.47271 0.48331 0.49056 0.51486 0.80774 RFO step: Lambda=-1.66722259D-06. 1 2 3 0.00102678 0.00000160 0.00000000 0.00000151 0.00000093 0.00000093 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 2.40014 2.65539 2.64717 1.93664 2.73652 2.78998 2.65490 2.65021 2.70455 2.69237 2.74353 2.69385 2.71369 2.81093 2.67934 2.69162 2.71337 2.06944 2.07383 2.65632 2.06764 2.65405 2.06907 2.63632 2.07231 2.63714 2.07202 2.68291 2.07056 2.06916 2.71036 2.06971 2.07040 2.20712 2.07307 2.00299 2.06821 2.05429 2.16068 2.07358 2.09523 2.11437 2.08755 2.14180 2.05383 2.07669 2.07745 2.12904 2.12134 2.11054 2.05131 2.07192 2.07542 2.13584 2.13758 2.09272 2.05289 2.11152 2.09046 2.08120 2.10068 2.17394 2.00856 2.11429 2.09650 2.07239 2.10123 2.05381 2.12814 2.10788 2.07478 2.10052 2.10581 2.07646 2.10092 2.10387 2.08711 2.09221 2.08261 2.10209 2.09849 2.09698 2.10036 2.08585 2.10283 2.09653 2.08382 -0.00025 3.14134 3.14140 -0.00021 3.14041 0.00071 -0.00123 -3.14093 -0.00021 3.14139 3.14158 -0.00001 0.00014 -3.14134 3.14152 0.00005 -0.00005 3.14150 -3.14144 0.00011 -3.14152 0.00002 0.00006 -3.14158 0.00036 -3.14138 -3.14134 0.00010 3.14141 -0.00013 -0.00007 3.14158 0.00000 3.14157 -3.14155 0.00001 0.00005 -3.14150 -3.14158 0.00006 -0.00002 3.14158 -3.14157 0.00002 -3.14036 -0.00075 0.00138 3.14099 -0.00008 -3.14157 3.14137 -0.00012 -0.00006 3.14158 3.14156 0.00001 0.00000 -3.14159 3.14156 -0.00002 0.00001 -3.14156 3.14155 -0.00002 0.00002 -3.14155 3.14151 -0.00006 0.00001 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00002 3.14158 3.14159 -0.00003 0.00000 3.14159 -3.14159 0.00000 0.00023 0.00050 0.00026 -0.00015 0.00006 -0.00002 -0.00020 -0.00023 0.00009 -0.00002 -0.00004 0.00006 0.00000 -0.00013 -0.00008 0.00015 0.00002 0.00003 -0.00006 -0.00003 0.00001 0.00007 -0.00004 -0.00001 -0.00002 0.00000 -0.00003 -0.00007 -0.00002 -0.00003 0.00001 -0.00004 -0.00003 -0.00024 0.00008 0.00016 0.00013 0.00003 -0.00016 -0.00008 0.00006 0.00002 0.00004 -0.00014 0.00010 -0.00002 0.00002 0.00000 -0.00006 -0.00006 0.00012 -0.00002 -0.00002 0.00004 0.00000 -0.00002 0.00002 -0.00001 0.00002 -0.00001 -0.00004 -0.00017 0.00021 -0.00007 0.00004 0.00003 -0.00003 -0.00001 0.00004 0.00001 0.00004 -0.00004 0.00002 0.00003 -0.00004 0.00001 0.00000 -0.00001 0.00006 -0.00001 -0.00005 -0.00002 -0.00007 0.00008 -0.00001 -0.00007 0.00007 0.00001 0.00001 0.00001 0.00001 0.00005 -0.00003 0.00005 -0.00003 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00004 -0.00005 0.00003 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 0.00016 -0.00001 -0.00020 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00006 -0.00003 -0.00007 -0.00010 -0.00004 -0.00004 -0.00008 -0.00002 -0.00001 -0.00002 -0.00001 -0.00004 0.00001 0.00002 -0.00001 0.00003 -0.00001 -0.00003 -0.00001 -0.00001 -0.00012 -0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00001 -0.00004 0.00003 -0.00003 0.00001 0.00002 0.00000 0.00005 -0.00006 0.00000 -0.00003 0.00003 -0.00009 0.00005 0.00004 -0.00004 -0.00002 0.00005 0.00003 -0.00003 0.00000 0.00003 -0.00005 0.00003 -0.00003 -0.00011 0.00013 0.00001 0.00001 -0.00003 -0.00002 -0.00005 0.00006 0.00003 0.00004 -0.00008 0.00003 0.00005 -0.00008 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00007 0.00007 -0.00001 -0.00007 0.00007 -0.00001 -0.00001 -0.00001 -0.00001 -0.00004 0.00003 -0.00004 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00003 0.00004 -0.00002 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 0.00042 0.00117 0.00047 -0.00033 0.00015 -0.00013 -0.00043 -0.00049 0.00018 -0.00006 0.00000 0.00013 -0.00005 -0.00039 -0.00020 0.00035 -0.00002 0.00010 -0.00017 -0.00005 0.00004 0.00016 -0.00012 0.00004 -0.00005 0.00006 -0.00008 -0.00015 -0.00005 -0.00007 -0.00004 -0.00011 -0.00008 -0.00091 0.00022 0.00069 0.00050 0.00010 -0.00060 -0.00022 0.00021 0.00001 0.00003 -0.00045 0.00043 -0.00007 0.00005 0.00002 -0.00040 -0.00020 0.00060 -0.00004 -0.00012 0.00017 0.00001 -0.00013 0.00012 -0.00001 0.00004 -0.00003 -0.00021 -0.00078 0.00100 -0.00035 0.00021 0.00014 -0.00017 -0.00012 0.00028 0.00006 0.00027 -0.00033 0.00010 0.00024 -0.00034 0.00004 0.00000 -0.00004 0.00026 -0.00001 -0.00024 -0.00007 -0.00050 0.00057 -0.00002 -0.00051 0.00052 0.00093 0.00096 0.00064 0.00067 0.00384 -0.00249 0.00411 -0.00222 0.00071 0.00068 0.00008 0.00005 -0.00056 -0.00094 0.00012 -0.00027 0.00013 0.00025 -0.00054 -0.00042 -0.00023 -0.00008 -0.00020 -0.00005 -0.00112 -0.00066 -0.00075 -0.00029 0.00056 0.00037 0.00018 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0.00022 0.00012 -0.00018 -0.00016 0.00034 0.00009 0.00032 -0.00041 0.00013 0.00029 -0.00042 0.00005 -0.00001 -0.00004 0.00025 -0.00001 -0.00024 -0.00008 -0.00056 0.00064 -0.00003 -0.00057 0.00060 0.00092 0.00095 0.00064 0.00067 0.00380 -0.00247 0.00407 -0.00219 0.00070 0.00067 0.00008 0.00004 -0.00055 -0.00093 0.00012 -0.00026 0.00013 0.00025 -0.00053 -0.00041 -0.00023 -0.00008 -0.00020 -0.00005 -0.00111 -0.00065 -0.00074 -0.00029 0.00056 0.00036 0.00018 -0.00001 0.00000 0.00007 -0.00011 -0.00004 -0.00015 -0.00027 -0.00004 -0.00015 0.00005 0.00004 -0.00006 -0.00007 -0.00406 0.00250 -0.00450 0.00207 0.00024 -0.00007 0.00068 0.00036 0.00018 0.00002 0.00010 -0.00005 0.00001 -0.00001 0.00009 0.00007 -0.00002 -0.00010 0.00017 0.00010 -0.00008 -0.00015 0.00025 0.00018 -0.00003 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00003 0.00001 -0.00003 0.00004 0.00004 0.00011 0.00000 0.00002 -0.00002 0.00000 2.40071 2.65655 2.64744 1.93632 2.73666 2.78986 2.65446 2.64971 2.70473 2.69229 2.74358 2.69395 2.71358 2.81044 2.67910 2.69193 2.71327 2.06953 2.07365 2.65625 2.06766 2.65416 2.06897 2.63637 2.07225 2.63723 2.07193 2.68273 2.07051 2.06908 2.71020 2.06959 2.07031 2.20619 2.07332 2.00368 2.06872 2.05435 2.16011 2.07334 2.09545 2.11440 2.08759 2.14140 2.05420 2.07662 2.07747 2.12909 2.12085 2.11038 2.05195 2.07184 2.07528 2.13607 2.13763 2.09255 2.05300 2.11154 2.09045 2.08120 2.10044 2.17305 2.00968 2.11395 2.09672 2.07251 2.10105 2.05365 2.12849 2.10797 2.07510 2.10011 2.10594 2.07674 2.10051 2.10392 2.08710 2.09217 2.08286 2.10208 2.09825 2.09690 2.09980 2.08649 2.10281 2.09596 2.08442 0.00067 -3.14090 -3.14115 0.00046 -3.13898 -0.00176 0.00284 3.14006 0.00049 -3.14112 -3.14153 0.00004 -0.00041 3.14091 -3.14154 -0.00022 0.00008 -3.14143 3.14122 -0.00030 3.14143 -0.00005 -0.00014 3.14156 -0.00075 3.14115 3.14110 -0.00019 -3.14121 0.00024 0.00011 3.14156 0.00000 -3.14154 3.14152 -0.00003 -0.00010 3.14142 3.14157 -0.00010 0.00003 -3.14156 3.14155 -0.00005 3.13877 0.00175 -0.00312 -3.14013 0.00017 3.14154 -3.14113 0.00024 0.00012 -3.14158 -3.14153 -0.00004 0.00001 3.14159 -3.14153 0.00004 -0.00001 3.14153 -3.14146 0.00008 -0.00006 3.14149 -3.14143 0.00012 -0.00002 3.14158 3.14158 0.00000 0.00000 3.14159 -3.14157 0.00001 -0.00002 -3.14156 -3.14156 0.00008 0.00000 -3.14158 3.14158 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000499 0.000073 0.004729 0.001026 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.997225e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 2 3 3 3 4 5 5 6 6 6 7 7 8 8 9 10 12 12 13 13 14 14 15 15 16 16 17 18 18 19 11 4 11 22 4 5 9 10 7 12 8 9 14 11 13 10 15 20 21 16 23 17 24 18 25 19 26 17 27 28 19 29 30 1.2701 1.4052 1.4008 1.0248 1.4481 1.4764 1.4049 1.4024 1.4312 1.4247 1.4518 1.4255 1.436 1.4875 1.4178 1.4243 1.4359 1.0951 1.0974 1.4057 1.0941 1.4045 1.0949 1.3951 1.0966 1.3955 1.0965 1.4197 1.0957 1.095 1.4343 1.0952 1.0956 -DE/DX = 0.0002|-DE/DX = 0.0005|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-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 = 0.0002|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 11 4 4 5 2 2 3 3 3 7 8 8 9 5 5 11 6 6 10 3 3 6 4 4 8 1 1 2 5 5 16 7 7 17 6 6 18 8 8 19 12 12 17 13 13 16 14 14 19 15 15 18 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 11 22 22 5 9 9 3 10 10 7 12 12 9 14 14 11 13 13 10 15 15 6 20 20 8 21 21 2 7 7 16 23 23 17 24 24 18 25 25 19 26 26 17 27 27 16 28 28 19 29 29 18 30 30 126.4587 118.7782 114.7631 118.4999 117.7023 123.7979 118.8076 120.0481 121.1444 119.608 122.7162 117.6758 118.9857 119.0291 121.9851 121.544 120.9248 117.5312 118.7123 118.9128 122.3749 122.4742 119.9041 117.6217 120.9811 119.7747 119.2442 120.3604 124.5577 115.0818 121.1401 120.1204 118.7395 120.3918 117.6745 121.9337 120.7728 118.8763 120.3509 120.6538 118.9721 120.3741 120.5426 119.5826 119.8748 119.3248 120.4407 120.2344 120.1481 120.3417 119.5102 120.4834 120.1224 119.3942 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = 0.0|-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 = -0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 11 11 22 22 4 4 22 22 5 5 9 9 4 4 9 9 4 4 5 5 2 2 3 3 3 3 12 12 3 3 7 7 9 9 14 14 8 8 14 14 8 8 9 9 5 5 13 13 5 5 11 11 6 6 15 15 6 6 10 10 5 5 23 23 7 7 24 24 6 6 25 25 8 8 26 26 12 12 27 27 14 14 29 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 4 4 4 4 11 11 11 11 4 4 4 4 5 5 5 5 9 9 9 9 10 10 10 10 7 7 7 7 12 12 12 12 8 8 8 8 9 9 9 9 14 14 14 14 11 11 11 11 13 13 13 13 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 19 19 19 3 10 3 10 1 7 1 7 2 10 2 10 7 12 7 12 6 20 6 20 8 21 8 21 11 13 11 13 16 23 16 23 10 15 10 15 3 20 3 20 18 25 18 25 1 2 1 2 17 24 17 24 4 21 4 21 19 26 19 26 17 27 17 27 16 28 16 28 19 29 19 29 18 30 18 30 13 28 13 28 15 30 15 -0.0142 -180.0147 -180.0112 -0.0118 -180.0679 0.0407 -0.0708 180.0378 -0.012 -180.0114 -180.0009 -0.0003 0.0079 180.0145 -180.004 0.0026 -0.0028 -180.0053 180.0089 0.0064 180.004 0.0014 0.0034 180.0008 0.0205 180.012 180.0142 0.0057 -180.0102 -0.0073 -0.0037 179.9992 0.0003 -180.0012 180.0022 0.0008 0.0029 180.0053 180.0009 0.0033 -0.001 -180.0008 180.0011 0.0012 180.0709 -0.0429 0.0791 -180.0347 -0.0045 180.0012 -180.0126 -0.0069 -0.0033 -180.0007 -180.0018 0.0008 -0.0003 180.0001 -180.0017 -0.0014 0.0005 180.0017 -180.0024 -0.0012 0.0011 180.0024 -180.0049 -0.0035 0.0006 180.0003 180.0004 0.0001 -0.0001 180.0002 -180.0004 -0.0001 0.0009 -180.0004 -180.0003 -0.0016 0.0 -180.0003 180.0002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 234.18799999999987 AuxInfo=1/0/N:18,19,16,17,14,15,12,13,9,10,6,8,5,7,3,4,11,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:30O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s2s3;s3;;s5;s6;s3s6;s4s8;s1s2s7;s5;s7;s6;s8;s12;s13s16;s14;s15s18;s9;s10;s2;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.255234 0.000000 4.124827 2.462395 0.000000 3.570229 1.413442 1.442436 0.000000 3.659412 2.848288 1.467762 2.510904 0.000000 6.314202 4.228492 2.450820 2.815070 3.810047 0.000000 2.408258 2.464186 2.489203 2.872144 1.410486 4.939579 0.000000 5.965236 3.724690 2.847167 2.432948 4.314313 1.423125 5.136630 0.000000 5.506877 3.712366 1.384633 2.425947 2.501596 1.420369 3.768428 2.453974 0.000000 4.677481 2.423342 2.465494 1.388379 3.791588 2.453112 4.260318 1.418245 2.814541 0.000000 1.218357 1.420415 2.909868 2.501486 2.520016 5.153877 1.477747 4.933759 4.293578 3.750435 0.000000 4.829248 4.258278 2.515619 3.813567 1.410390 4.377379 2.423468 5.221684 2.957015 4.978817 3.794298 0.000000 2.869467 3.741094 3.785390 4.279118 2.447812 6.219037 1.407327 6.520830 4.947914 5.667028 2.471959 2.798905 0.000000 7.735927 5.663258 3.764344 4.249816 4.992976 1.434903 6.233502 2.464628 2.491511 3.759910 6.562801 5.273404 7.439345 0.000000 7.169057 4.915277 4.283084 3.755604 5.750469 2.463741 6.543752 1.436290 3.761221 2.491936 6.221260 6.624576 7.937160 2.818637 0.000000 5.064383 5.089941 3.788232 4.944925 2.434394 5.768806 2.791157 6.572811 4.348528 6.209443 4.268202 1.392000 2.415222 6.643228 7.988604 0.000000 4.259079 4.888943 4.291641 5.139111 2.824065 6.567637 2.425071 7.136789 5.182402 6.504848 3.757472 2.427845 1.390889 7.616376 8.573078 1.403326 0.000000 8.638675 6.454710 4.885759 5.072011 6.216748 2.435058 7.374637 2.824437 3.737310 4.242522 7.519390 6.607966 8.644223 1.369326 2.432141 7.987232 8.913566 0.000000 8.384434 6.133308 5.095268 4.867421 6.537893 2.819305 7.507243 2.434479 4.239537 3.735829 7.368092 7.196378 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3.381935 2.100316 3.855088 4.831993 3.353087 4.039175 4.537367 2.619870 2.053101 5.278182 4.527780 6.245261 5.023562 6.081157 5.777472 6.886309 6.359758 5.506241 2.407828 0.000000 5.862160 4.922538 2.787499 4.220195 2.188972 4.087466 3.444280 5.178144 2.720728 5.201282 4.727754 1.094149 3.915819 4.744946 6.504335 2.156872 3.435305 6.136702 6.900566 2.043379 6.241411 5.937847 0.000000 2.498800 4.023905 4.669327 4.878591 3.451678 7.149837 2.156649 7.279238 5.952882 6.247194 2.637180 3.916203 1.094905 8.441066 8.655718 3.445661 2.190453 9.611049 9.704719 6.215930 6.679660 4.640216 5.010253 0.000000 8.320875 6.299638 4.133800 4.915707 5.157656 2.187630 6.517185 3.478649 2.732060 4.658411 7.059799 5.177583 7.616507 1.096620 3.939471 6.499122 7.616990 2.166770 3.450726 2.473604 5.619649 6.972085 4.379399 8.609011 0.000000 7.312113 5.064424 4.962094 4.136965 6.407255 3.477972 7.010299 2.188402 4.663218 2.740494 6.444574 7.453470 8.428087 3.939317 1.096465 8.787736 9.227748 3.454005 2.167281 5.605933 2.517431 4.924635 7.366465 8.981487 5.035936 0.000000 6.179456 6.160777 4.711258 5.954980 3.452445 6.496922 3.912819 7.446873 5.085784 7.184738 5.399281 2.167291 3.430614 7.217624 8.834047 1.095694 2.183092 8.609228 9.336707 4.515113 8.114835 7.160108 2.472692 4.357638 6.809834 9.611213 0.000000 4.934416 5.857422 5.434873 6.234866 3.958866 7.740584 3.443805 8.314613 6.344519 7.625762 4.658677 3.444208 2.174788 8.775399 9.750302 2.186347 1.094954 10.106826 10.545943 6.158102 8.324277 6.696435 4.334145 2.538397 8.620844 10.313329 2.516861 0.000000 9.824758 7.577411 5.918538 6.193992 7.205836 3.456469 8.429325 3.950298 4.664610 5.374299 8.633701 7.499884 9.678377 2.165529 3.440759 8.871101 9.881114 1.095246 2.191853 4.801934 6.003512 7.980792 6.807365 10.582342 2.502465 4.348882 9.266927 10.927248 0.000000 9.412495 7.096934 6.224510 5.899827 7.686373 3.945658 8.620964 3.454482 5.370990 4.666115 8.386796 8.398391 10.004850 3.436965 2.163889 9.802237 10.540366 2.190886 1.095608 5.970484 4.839377 7.176021 7.987011 10.732172 4.346705 2.499767 10.428647 11.632330 2.511497 0.000000 0.8895574 0.2333129 0.1848345 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= 208 208 208 208 208 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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= 9316 NPrTT= 48637 LenC2= 8300 LenP2D= 27740. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 2.54D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 206 206 206 206 206 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -783.116833507741 -783.061750283722 0.055083224019 -783.295994793690 -0.234244509967 -783.330773156108 -0.034778362418 -783.398983419306 -0.068210263198 -783.402972617727 -0.003989198421 -783.403590430504 -0.000617812777 -783.403684913907 -0.000094483403 -783.403691955679 -0.000007041772 -783.403619162960 0.000072792719 -783.403618773207 0.000000389752 -783.403619429625 -0.000000656417 -783.403619516887 -0.000000087262 -783.403619536449 -0.000000019562 -783.403619537971 -0.000000001522 -783.403619538052 -0.000000000081 -783.403619538071 -0.000000000019 -783.403619538087 -0.000000000016 -783.403619538 18 7.802140520193e+02 -4.339757686157e+03 1.517321714831e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882009. IVT= 155986 IEndB= 155986 NGot= 402653184 MDV= 147602868 LenX= 147602868 LenY= 147557483 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.30218685e-01 -9.71915191e-01 7.36773854e-05 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 8 7 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 0.057296416 0.048374389 -0.000019747 -0.003792355 -0.023668124 -0.000029270 0.008655249 0.005973058 0.000004473 0.011361090 0.009763644 -0.000002150 -0.010040239 0.000546967 -0.000001712 0.001266192 -0.016971402 -0.000005846 0.001650624 0.006249128 -0.000025885 -0.007142510 0.015097994 0.000008395 -0.009607000 -0.007406145 -0.000002470 -0.006135263 -0.002308346 -0.000001128 -0.054220255 -0.023542560 0.000082200 -0.004720954 -0.005021377 0.000002110 0.007317205 0.009633479 -0.000008379 0.017236695 -0.004370907 -0.000001171 0.015055000 0.010417791 0.000003354 0.000840428 -0.011843971 0.000000365 0.010173807 -0.001561302 0.000001041 -0.017759573 0.002953930 0.000000868 -0.015886402 -0.010008364 -0.000002935 -0.001757088 -0.000369376 -0.000001952 0.000081097 0.006000581 0.000001655 0.003935959 -0.000499001 -0.000004581 0.000097187 -0.002723377 0.000000977 -0.001371882 0.001160212 0.000003490 0.000727633 -0.004780803 -0.000001981 -0.001563571 0.004931011 0.000000798 0.000476116 -0.003259094 -0.000001322 0.004106045 -0.001089693 0.000001152 -0.002815602 -0.003855988 -0.000000697 -0.003464048 0.002177648 0.000000348 0.057296416 0.011963491 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -783.412469491781 -783.412482390885 -0.000012899104 -783.412420428158 0.000061962727 -783.412509595795 -0.000089167637 -783.412512145425 -0.000002549630 -783.412512271685 -0.000000126260 -783.412512289687 -0.000000018002 -783.412512290451 -0.000000000764 -783.412512290591 -0.000000000141 -783.412512290611 -0.000000000020 -783.412512290626 -0.000000000015 -783.412512291 11 7.794574147669e+02 -4.316706261033e+03 1.506206371867e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882009. IVT= 155986 IEndB= 155986 NGot= 402653184 MDV= 147602868 LenX= 147602868 LenY= 147557483 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.737360 -14.050785 -10.009175 -9.970370 -9.939868 -9.936785 -9.929989 -9.928956 -9.926642 -9.923184 -9.921528 -9.920776 -9.918520 -9.918486 -9.916313 -9.916167 -9.915601 -9.914425 -9.914292 -0.954338 -0.878193 -0.805523 -0.796175 -0.756368 -0.724101 -0.706156 -0.699147 -0.677553 -0.658122 -0.604646 -0.594701 -0.585234 -0.551035 -0.545184 -0.520275 -0.505180 -0.490680 -0.466420 -0.454152 -0.430996 -0.416280 -0.413536 -0.406061 -0.403317 -0.395259 -0.392377 -0.383552 -0.378044 -0.358136 -0.357325 -0.351718 -0.338901 -0.327187 -0.319012 -0.317864 -0.308485 -0.302158 -0.280372 -0.259689 -0.250722 -0.238007 -0.211793 -0.205765 -0.193580 -0.096105 -0.074715 -0.058915 -0.032622 -0.016072 0.012218 0.045843 0.056507 0.079929 0.092089 0.102734 0.105530 0.106781 0.123218 0.125687 0.128866 0.130883 0.142559 0.146319 0.160171 0.174952 0.182426 0.188154 0.198861 0.201864 0.203221 0.216421 0.222383 0.228602 0.240281 0.242990 0.252339 0.258942 0.263570 0.266564 0.274724 0.279644 0.285793 0.291206 0.299547 0.300230 0.313394 0.319806 0.327882 0.331217 0.337312 0.346341 0.346411 0.356916 0.362287 0.362583 0.364385 0.375747 0.377714 0.380560 0.383770 0.388068 0.392251 0.397427 0.399907 0.403794 0.414129 0.420372 0.425860 0.435413 0.448801 0.458730 0.460836 0.470929 0.481244 0.495510 0.515763 0.521786 0.529422 0.532520 0.535361 0.552752 0.558138 0.567731 0.598863 0.601741 0.612046 0.626517 0.644138 0.661104 0.663910 0.676546 0.679702 0.697691 0.704291 0.741749 0.762250 0.798703 0.814111 0.824533 0.833186 0.846961 0.871500 0.879616 0.910350 0.926338 0.942121 0.948496 0.962739 0.969339 0.987340 0.998222 1.015528 1.018131 1.031404 1.066945 1.088342 1.126066 1.132036 1.139975 1.157910 1.175897 1.181066 1.225343 1.241242 1.267017 1.283047 1.297236 1.379792 1.422807 1.431912 1.465068 1.492073 1.717519 22.234630 22.415691 22.468902 22.514243 22.561955 22.563496 22.570877 22.595341 22.636878 22.665168 22.685113 22.695464 22.733760 22.758314 22.762935 22.774196 22.804977 31.497798 41.572207 29.117528 22.043693 15.955800 15.954271 15.953505 15.952631 15.953579 15.952330 15.953073 15.955368 15.952631 15.954080 15.955359 15.953114 15.955739 15.954021 15.954160 15.954505 15.955929 2.382702 2.102867 1.550456 1.506998 1.585989 1.583802 1.614717 1.658501 1.724428 1.677782 1.500192 1.630906 1.618581 1.386676 1.482493 1.607607 1.434107 1.302102 1.318171 1.290140 1.391463 1.341365 1.459299 1.489432 1.126534 1.430441 1.277035 1.384561 1.362282 1.027842 2.148534 1.411217 1.080827 1.475142 1.514292 1.186849 1.580398 1.451301 1.202301 1.248693 1.194154 1.325421 2.386872 1.417478 1.474437 1.487193 1.547332 1.528654 1.489975 1.435652 1.922244 1.717959 1.277894 1.257529 1.362357 1.231151 1.763188 1.194218 1.146921 1.185560 1.334207 1.230843 1.938016 1.331731 1.983665 1.393781 1.593397 1.338311 1.527249 1.296667 1.235216 1.020188 1.207665 1.637458 1.243056 1.339295 1.337284 1.449656 1.280832 1.804164 1.661782 1.364730 1.466215 1.354209 1.404879 1.835778 1.839485 2.178133 1.769937 1.365929 1.818164 2.171741 1.448928 1.762741 1.490979 1.462160 1.601223 2.140360 1.448708 1.959038 1.928431 1.876051 1.537505 1.478561 2.094577 2.177207 2.124520 2.211380 1.482223 2.299847 2.206352 2.126109 1.532642 2.450692 1.518365 2.521226 1.584037 2.228340 2.318185 2.735032 1.632862 1.549366 2.657720 2.238481 1.945533 2.065180 3.040210 2.699553 2.984234 2.024554 2.590330 2.699184 2.529497 2.832621 2.653341 2.522701 2.311295 2.586213 2.639006 2.581662 2.260876 2.428990 2.573918 2.642814 2.688351 2.936052 2.785116 2.869896 2.862248 2.844399 2.828597 2.874941 2.805836 2.944985 2.939150 2.841609 2.892410 2.940092 2.685903 2.620533 2.827719 2.757174 2.855527 2.918080 3.041697 2.811490 2.776771 2.917242 2.930651 3.105069 3.299336 3.201690 2.908933 5.204818 57.412124 57.408136 57.407803 57.410633 57.398312 57.404204 57.404685 57.408955 57.406734 57.400849 57.401871 57.403640 57.399572 57.390200 57.401436 57.380685 57.380553 80.072717 105.842759 7.794574147669D+02 PT1088.100S 2018-03-16T20:19:45.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O N 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 -0.223460 -0.473688 0.287387 0.322576 0.313346 0.376731 0.101833 0.433353 -0.627678 -0.676876 -0.000518 -0.369668 -0.357710 -0.432964 -0.422641 -0.248827 -0.239806 -0.253594 -0.240892 0.227094 0.243299 0.328052 0.225954 0.275109 0.246702 0.246013 0.234031 0.239900 0.234280 0.232664 0.00000 -9.93679 -9.92999 -9.92896 -9.92664 -9.92318 -9.92153 -9.92078 -9.91852 -9.91849 -9.91631 -9.91617 -9.91560 -9.91443 -9.91429 -0.95434 -0.87819 -0.80552 -0.79617 -0.75637 -0.72410 -0.70616 -0.69915 -0.67755 -0.65812 -0.60465 -0.59470 -0.58523 -0.55103 -0.54518 -0.52027 -0.50518 -0.49068 -0.46642 -0.45415 -0.43100 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 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0.13280 -0.02748 0.24316 1.17440 0.81414 0.75317 0.53524 0.93321 0.91619 0.75721 0.08123 0.03583 0.24861 1.17442 0.81413 0.75479 0.53814 0.94243 0.91109 0.74798 0.13440 -0.02319 0.24492 0.51773 0.25257 0.51388 0.24847 0.48872 0.17934 0.51862 0.25645 0.50900 0.21258 0.51635 0.23974 0.51601 0.24089 0.51556 0.25370 0.51507 0.24856 0.51578 0.25335 0.51581 0.25423 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 O N 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 -0.259158 -0.442589 0.275645 0.314118 0.307474 0.391904 0.110165 0.443974 -0.625060 -0.661419 -0.024294 -0.371694 -0.349883 -0.434227 -0.423584 -0.239500 -0.241104 -0.249235 -0.239107 0.229704 0.237648 0.331936 0.224924 0.278419 0.243902 0.243100 0.230746 0.236363 0.230875 0.229953 0.00000 -1.10368953e+00 -1.03931860e+00 1.40077386e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8053 -2.6417 0.0004 3.8533 -102.0854 -99.2193 -116.3835 -15.4400 0.0008 0.0063 3.8107 6.6768 -10.4875 -15.4400 0.0008 0.0063 -40.0220 -25.8447 -0.0583 -42.3632 -58.8921 -0.0341 8.4836 7.0740 -0.0215 0.0064 -5194.1322 -1475.7260 -127.3811 -208.1948 -0.0412 -160.7232 -0.0919 -0.0292 -0.1559 -1248.8493 -1110.7624 -310.6795 0.0086 -0.0349 14.5322 0 -783.4125123 4.4E-9 1.576E-4 2.8331543,4.9640121,-7.7971664,-11.4792686,0.0005832,0.004664 C01 [X(C17H11N1O1)] -1.1036895 -1.0393186 0.0001401 @ 0.000193571 0.000138181 0.000099180 0.000140180 0.000833241 0.000059072 -0.000085897 -0.000091619 -0.000005296 -0.000634939 -0.000256780 0.000018358 0.000054321 -0.000086830 0.000003075 -0.000097016 0.000062325 -0.000001198 0.000312642 0.000281877 0.000076828 -0.000077965 -0.000114421 -0.000005547 0.000235772 0.000097537 0.000001177 0.000342849 0.000067043 0.000004391 -0.000171951 -0.000594362 -0.000248945 -0.000108047 -0.000056982 -0.000008120 -0.000020472 0.000070491 0.000011954 0.000047688 -0.000026975 0.000001197 0.000006877 0.000020757 -0.000000417 0.000059507 0.000065030 0.000001421 -0.000072329 -0.000094828 -0.000005192 -0.000074390 0.000009957 -0.000000428 -0.000044905 -0.000058158 0.000000699 0.000024968 -0.000028369 0.000002190 -0.000004277 -0.000065949 0.000001175 -0.000014202 -0.000156311 -0.000003589 0.000000700 -0.000006612 -0.000000507 -0.000044381 -0.000008581 -0.000002238 -0.000038494 0.000007959 0.000000219 -0.000032322 -0.000041247 -0.000000089 0.000005399 0.000022675 0.000001815 -0.000028402 -0.000002083 -0.000001246 0.000079294 -0.000035919 -0.000000108 0.000046224 0.000048953 0.000000170 234.18799999999987 AuxInfo=1/0/N:18,19,16,17,14,15,12,13,9,10,6,8,5,7,3,4,11,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:30O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s2s3;s3;;s5;s6;s3s6;s4s8;s1s2s7;s5;s7;s6;s8;s12;s13s16;s14;s15s18;s9;s10;s2;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000270584 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C17H11NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.18799999999987 0 1 AuxInfo=1/0/N:18,19,16,17,14,15,12,13,9,10,6,8,5,7,3,4,11,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:30O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s2s3;s3;;s5;s6;s3s6;s4s8;s1s2s7;s5;s7;s6;s8;s12;s13s16;s14;s15s18;s9;s10;s2;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29805.inp" -scrdir="/scratch/" chk=000270584-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 000270584 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 16 14 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 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000817 0.000157 0.002328 0.000835 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -1.723146e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1247.6299857825 212 500 212 64 64 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 30 30 30 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 0 234.18799999999987 AuxInfo=1/0/N:18,19,16,17,14,15,12,13,9,10,6,8,5,7,3,4,11,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:30O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s2s3;s3;;s5;s6;s3s6;s4s8;s1s2s7;s5;s7;s6;s8;s12;s13s16;s14;s15s18;s9;s10;s2;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.318185 0.000000 4.207448 2.456128 0.000000 3.638286 1.405173 1.448103 0.000000 3.724948 2.830460 1.476395 2.513373 0.000000 6.418289 4.249741 2.481231 2.844603 3.853831 0.000000 2.443162 2.437521 2.513154 2.874603 1.431185 4.993227 0.000000 6.052264 3.741984 2.884629 2.460092 4.359680 1.451812 5.180758 0.000000 5.608535 3.720945 1.404910 2.441786 2.541875 1.425524 3.822035 2.479051 0.000000 4.746380 2.432045 2.482846 1.402430 3.810674 2.474545 4.276413 1.424342 2.826882 0.000000 1.270098 1.400823 2.938843 2.505241 2.547220 5.200212 1.487480 4.963062 4.341575 3.757806 0.000000 4.886238 4.254007 2.546251 3.838732 1.424740 4.453543 2.443838 5.301855 3.028098 5.025211 3.826391 0.000000 2.871084 3.724269 3.820654 4.291938 2.478759 6.288356 1.417847 6.578628 5.018067 5.693194 2.484470 2.821948 0.000000 7.842742 5.685619 3.797655 4.280449 5.044427 1.436025 6.295110 2.488630 2.502593 3.781483 6.613139 5.363354 7.520196 0.000000 7.251304 4.938157 4.320032 3.785509 5.795444 2.486993 6.585796 1.435853 3.783749 2.506113 6.246781 6.706412 7.992394 2.842852 0.000000 5.105848 5.090376 3.831409 4.977508 2.465181 5.858271 2.817132 6.662559 4.433078 6.262945 4.303640 1.405667 2.437475 6.749802 8.080083 0.000000 4.275281 4.886138 4.339924 5.169092 2.863929 6.657897 2.449011 7.220138 5.270906 6.552416 3.785890 2.453541 1.404462 7.722300 8.655901 1.419734 0.000000 8.759659 6.497671 4.942590 5.123095 6.290357 2.461381 7.454403 2.855170 3.773028 4.279075 7.583665 6.721781 8.743004 1.395078 2.456680 8.117175 9.040234 0.000000 8.496465 6.179350 5.152091 4.920116 6.606537 2.850144 7.577806 2.460157 4.275408 3.774240 7.423013 7.302791 8.949686 2.452183 1.395516 8.706711 9.455211 1.434260 0.000000 6.280635 4.618826 2.169579 3.444549 2.786002 2.163079 4.203062 3.459963 1.095101 3.921773 5.016144 2.714617 5.189153 2.705276 4.647246 4.069937 5.144551 4.094494 4.893745 0.000000 4.825001 2.664099 3.474894 2.167883 4.680737 3.470062 4.894171 2.181821 3.924277 1.097423 4.064848 5.979385 6.279550 4.666105 2.741203 7.145322 7.281977 4.926245 4.129700 5.019195 0.000000 2.477565 1.024825 3.381936 2.100316 3.855088 4.831993 3.353087 4.039175 4.537367 2.619871 2.053101 5.278181 4.527779 6.245261 5.023563 6.081156 5.777471 6.886309 6.359758 5.506241 2.407829 0.000000 5.862160 4.922538 2.787498 4.220194 2.188971 4.087466 3.444280 5.178143 2.720727 5.201281 4.727753 1.094149 3.915819 4.744945 6.504334 2.156872 3.435305 6.136702 6.900566 2.043378 6.241411 5.937846 0.000000 2.498800 4.023906 4.669327 4.878592 3.451678 7.149837 2.156650 7.279238 5.952882 6.247194 2.637181 3.916203 1.094906 8.441067 8.655718 3.445661 2.190453 9.611049 9.704720 6.215930 6.679661 4.640215 5.010253 0.000000 8.320875 6.299638 4.133799 4.915706 5.157656 2.187630 6.517184 3.478648 2.732059 4.658410 7.059799 5.177583 7.616507 1.096620 3.939470 6.499122 7.616990 2.166770 3.450726 2.473604 5.619649 6.972085 4.379399 8.609012 0.000000 7.312113 5.064424 4.962095 4.136965 6.407256 3.477972 7.010299 2.188402 4.663219 2.740494 6.444575 7.453470 8.428086 3.939318 1.096466 8.787737 9.227749 3.454005 2.167281 5.605933 2.517431 4.924636 7.366465 8.981488 5.035936 0.000000 6.179457 6.160778 4.711258 5.954980 3.452445 6.496922 3.912819 7.446873 5.085784 7.184738 5.399281 2.167291 3.430614 7.217623 8.834046 1.095695 2.183093 8.609227 9.336707 4.515113 8.114835 7.160108 2.472692 4.357639 6.809833 9.611213 0.000000 4.934416 5.857423 5.434873 6.234866 3.958865 7.740583 3.443805 8.314613 6.344518 7.625761 4.658677 3.444207 2.174788 8.775399 9.750301 2.186346 1.094953 10.106825 10.545943 6.158101 8.324277 6.696434 4.334144 2.538398 8.620843 10.313329 2.516861 0.000000 9.824758 7.577410 5.918537 6.193991 7.205836 3.456469 8.429324 3.950298 4.664610 5.374298 8.633700 7.499884 9.678376 2.165528 3.440758 8.871100 9.881113 1.095245 2.191852 4.801933 6.003511 7.980791 6.807365 10.582342 2.502465 4.348882 9.266926 10.927247 0.000000 9.412495 7.096934 6.224510 5.899827 7.686374 3.945658 8.620964 3.454482 5.370990 4.666115 8.386796 8.398391 10.004849 3.436966 2.163889 9.802237 10.540366 2.190886 1.095608 5.970484 4.839376 7.176021 7.987011 10.732172 4.346705 2.499767 10.428647 11.632329 2.511496 0.000000 C17H11NO 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 0 234.18799999999987 AuxInfo=1/0/N:18,19,16,17,14,15,12,13,9,10,6,8,5,7,3,4,11,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:30O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s2s3;s3;;s5;s6;s3s6;s4s8;s1s2s7;s5;s7;s6;s8;s12;s13s16;s14;s15s18;s9;s10;s2;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8895575 0.2333129 0.1848345 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= 9316 NPrTT= 48637 LenC2= 8300 LenP2D= 27740. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 2.54D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 206 206 206 206 206 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -783.135132987288 -783.019642744430 0.115490242857 -783.303446169922 -0.283803425491 -783.344723068126 -0.041276898205 -783.405839590420 -0.061116522294 -783.411652601350 -0.005813010930 -783.412427844356 -0.000775243006 -783.412519666025 -0.000091821669 -783.412534971132 -0.000015305107 -783.412501992561 0.000032978571 -783.412501570907 0.000000421654 -783.412502232039 -0.000000661132 -783.412502294595 -0.000000062556 -783.412502317737 -0.000000023142 -783.412502320957 -0.000000003221 -783.412502321078 -0.000000000121 -783.412502321112 -0.000000000034 -783.412502321107 0.000000000005 -783.412502321 18 7.794574908087e+02 -4.316706444192e+03 1.506206465280e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882357. IVT= 156334 IEndB= 156334 NGot= 939524096 MDV= 684473432 LenX= 684473432 LenY= 684428047 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= 22578 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259735067. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.02D-14 1.08D-09 XBig12= 1.32D+03 2.60D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.02D-14 1.08D-09 XBig12= 1.90D+02 1.63D+00. 90 vectors produced by pass 2 Test12= 1.02D-14 1.08D-09 XBig12= 1.18D+00 1.36D-01. 90 vectors produced by pass 3 Test12= 1.02D-14 1.08D-09 XBig12= 5.60D-04 3.61D-03. 76 vectors produced by pass 4 Test12= 1.02D-14 1.08D-09 XBig12= 1.50D-07 3.23D-05. 19 vectors produced by pass 5 Test12= 1.02D-14 1.08D-09 XBig12= 1.52D-11 3.90D-07. 2 vectors produced by pass 6 Test12= 1.02D-14 1.08D-09 XBig12= 3.59D-15 5.55D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 457 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 218.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 375.009 -2.703 207.971 0.002 -0.024 72.136 779.067 -47.775 480.940 0.001 -0.050 109.328 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2124.400S 2018-03-16T20:30:32.000+01:00 -18.73736 -14.05078 -10.00918 -9.97037 -9.93987 -9.93678 -9.92999 -9.92896 -9.92664 -9.92318 -9.92153 -9.92078 -9.91852 -9.91849 -9.91631 -9.91617 -9.91560 -9.91442 -9.91429 -0.95434 -0.87819 -0.80552 -0.79617 -0.75637 -0.72410 -0.70616 -0.69915 -0.67755 -0.65812 -0.60465 -0.59470 -0.58523 -0.55103 -0.54518 -0.52027 -0.50518 -0.49068 -0.46642 -0.45415 -0.43100 -0.41628 -0.41354 -0.40606 -0.40332 -0.39526 -0.39238 -0.38355 -0.37804 -0.35813 -0.35733 -0.35172 -0.33890 -0.32719 -0.31901 -0.31786 -0.30848 -0.30216 -0.28037 -0.25969 -0.25072 -0.23801 -0.21179 -0.20576 -0.19358 -0.09610 -0.07472 -0.05892 -0.03262 -0.01607 0.01222 0.04584 0.05651 0.07993 0.09209 0.10274 0.10553 0.10678 0.12322 0.12569 0.12887 0.13088 0.14256 0.14632 0.16017 0.17496 0.18243 0.18816 0.19886 0.20186 0.20322 0.21642 0.22238 0.22861 0.24029 0.24299 0.25234 0.25894 0.26358 0.26657 0.27472 0.27965 0.28580 0.29121 0.29955 0.30023 0.31340 0.31981 0.32788 0.33122 0.33731 0.34634 0.34641 0.35692 0.36229 0.36259 0.36440 0.37575 0.37771 0.38057 0.38378 0.38807 0.39226 0.39743 0.39991 0.40380 0.41413 0.42037 0.42586 0.43541 0.44880 0.45873 0.46084 0.47093 0.48124 0.49551 0.51576 0.52179 0.52942 0.53252 0.53536 0.55275 0.55814 0.56773 0.59886 0.60174 0.61205 0.62652 0.64414 0.66110 0.66391 0.67655 0.67970 0.69769 0.70429 0.74175 0.76225 0.79870 0.81411 0.82453 0.83319 0.84696 0.87150 0.87961 0.91035 0.92634 0.94212 0.94850 0.96274 0.96934 0.98734 0.99823 1.01553 1.01813 1.03141 1.06695 1.08834 1.12606 1.13204 1.13998 1.15791 1.17589 1.18106 1.22534 1.24124 1.26702 1.28305 1.29724 1.37979 1.42281 1.43191 1.46507 1.49207 1.71752 22.23463 22.41569 22.46890 22.51424 22.56196 22.56350 22.57088 22.59534 22.63688 22.66517 22.68511 22.69547 22.73376 22.75832 22.76294 22.77420 22.80498 31.49780 41.57221 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 O N 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 -0.259155 -0.442573 0.275671 0.314118 0.307471 0.391888 0.110144 0.443980 -0.625066 -0.661406 -0.024301 -0.371705 -0.349873 -0.434223 -0.423586 -0.239500 -0.241102 -0.249231 -0.239107 0.229700 0.237645 0.331935 0.224928 0.278418 0.243900 0.243098 0.230748 0.236363 0.230872 0.229952 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 O N C C C C C C C C C C C C C C C C C -0.259155 -0.110639 0.275671 0.314118 0.307471 0.391888 0.110144 0.443980 -0.395367 -0.423761 -0.024301 -0.146777 -0.071456 -0.190323 -0.180488 -0.008753 -0.004739 -0.018359 -0.009155 0.00000 1.11220714e+00 -1.03020457e+00 -1.39731997e-04 3.75009216e+02 -2.70256856e+00 2.07971211e+02 2.10906521e-03 -2.35556606e-02 7.21356712e+01 -0.0003 0.0004 0.0008 4.9103 6.1151 13.7808 61.8151 66.8481 124.4520 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 61.8099 66.8474 124.4509 157.6759 166.7312 189.0501 280.8253 281.3447 324.1935 326.1255 334.3032 419.9372 433.4061 468.9672 472.1119 478.0355 518.2957 538.7017 559.6236 583.4326 624.2322 639.7833 647.1585 693.3571 715.2571 733.3172 741.7593 759.2020 772.9628 776.9246 787.9305 795.7661 843.3132 853.1706 890.6397 895.0817 902.7448 920.8675 964.1327 979.6487 983.6175 990.1954 1007.6264 1021.1094 1040.7551 1082.0950 1129.4664 1141.9645 1173.4103 1178.0251 1200.5437 1218.3373 1241.5577 1284.9311 1286.9804 1301.6710 1315.2442 1336.5271 1384.2153 1389.7250 1417.8671 1431.4073 1441.9764 1454.8010 1476.1896 1487.2158 1522.4827 1567.4658 1581.3059 1606.4189 1617.2068 1632.4406 1644.2125 3118.7761 3121.0461 3125.9485 3131.8556 3140.9010 3143.8958 3148.1707 3158.7932 3163.2124 3170.6422 3513.0660 5.1962 4.7736 4.6611 5.1779 5.5939 4.9364 6.6347 3.9665 7.2869 4.3644 6.8112 3.1403 3.7588 5.9728 2.5468 7.6225 3.4366 7.4596 3.4196 7.0581 6.5818 6.3779 2.1791 6.1971 3.4743 1.5345 6.0092 1.3015 5.3960 2.1265 1.9205 2.5546 4.7102 1.4076 1.5685 1.4985 5.2870 2.0697 1.4069 1.3798 4.9416 1.3429 1.3411 2.2608 2.1971 3.2348 1.7376 1.9297 1.0757 1.0873 1.3716 1.7748 1.8579 1.5575 2.6688 2.1137 3.0246 2.3124 3.4433 4.6898 4.1529 3.1262 3.6727 2.3497 3.2689 3.0470 4.3846 6.0097 7.1370 6.3488 6.1324 5.3073 7.0397 1.0912 1.0862 1.0890 1.0860 1.0906 1.0948 1.0891 1.0941 1.1003 1.1003 1.0762 0.0117 0.0126 0.0425 0.0758 0.0916 0.1039 0.3083 0.1850 0.4512 0.2735 0.4485 0.3263 0.4160 0.7739 0.3345 1.0263 0.5439 1.2755 0.6310 1.4155 1.5111 1.5381 0.5377 1.7553 1.0472 0.4862 1.9480 0.4420 1.8995 0.7562 0.7025 0.9531 1.9736 0.6037 0.7331 0.7073 2.5386 1.0341 0.7705 0.7802 2.8169 0.7758 0.8023 1.3888 1.4021 2.2316 1.3060 1.4827 0.8726 0.8890 1.1647 1.5521 1.6873 1.5151 2.6045 2.1101 3.0826 2.4337 3.8872 5.3365 4.9190 3.7739 4.4993 2.9300 4.1970 3.9707 5.9881 8.6996 10.5147 9.6530 9.4496 8.3329 11.2129 6.2534 6.2338 6.2693 6.2761 6.3391 6.3754 6.3596 6.4318 6.4865 6.5173 7.8256 1.2143 0.6139 0.1031 0.0260 4.5808 0.3843 1.3946 0.9447 11.5709 0.0817 0.3491 4.2315 0.1359 7.4997 18.9954 1.0297 0.6904 1.2201 1.0003 15.6842 1.0917 2.5859 2.2406 0.0037 1.3318 141.8560 0.4924 11.3993 0.4593 33.9562 42.7400 0.4867 1.7903 9.9248 74.3150 3.7950 2.2135 0.1067 9.8044 3.0362 1.0258 0.0270 0.5143 6.4655 14.3432 0.2291 8.4107 22.1473 2.0885 1.7842 11.7800 12.6801 3.4370 3.6435 8.3522 32.9547 93.6984 75.5226 39.0698 18.6369 0.7386 10.5436 14.2564 1.0012 0.6158 28.4905 35.8181 7.8921 3.8484 77.1044 27.2319 436.0402 48.2887 9.0739 7.8759 0.4583 4.4395 3.7858 30.5820 5.3754 11.7278 44.2157 29.7902 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