Gaussian 09 GINC-KIMIK2075 CBGUSER 000250660 EM64L-G09RevD.01 10-Feb-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 212.16259999999988 0 1 AuxInfo=1/0/N:14,15,17,16,10,12,13,11,5,7,9,6,4,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1/rA:25O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s2s3;s4;s2;s5;s1s2s7;s3s6;s5;s6;s7;s9;s10;s12s14;s11;s13s16;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13263.inp" -scrdir="/scratch/" chk=000250660.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 000250660 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 2 3 3 4 5 5 6 6 7 7 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 8 4 6 8 4 9 5 7 10 9 11 8 12 13 14 18 16 19 15 20 17 21 15 22 23 17 24 25 1.1979 1.4692 1.4107 1.4452 1.3189 1.4315 1.4676 1.4356 1.3786 1.4473 1.3953 1.5052 1.3789 1.3986 1.4149 1.0907 1.3937 1.088 1.4146 1.0916 1.3931 1.0893 1.3897 1.0918 1.0907 1.4105 1.0909 1.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 6 4 2 2 3 4 4 7 2 2 9 5 5 8 1 1 2 3 3 6 5 5 14 6 6 16 7 7 15 9 9 17 10 10 15 12 12 14 11 11 17 13 13 16 2 2 2 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 6 8 8 9 3 5 5 7 10 10 9 11 11 8 12 12 2 7 7 6 13 13 14 18 18 16 19 19 15 20 20 17 21 21 15 22 22 14 23 23 17 24 24 16 25 25 105.961 112.3918 141.6472 105.3544 112.7736 106.0305 141.1959 107.5663 131.3189 121.1148 104.9564 133.1179 121.9257 111.1533 120.7148 128.1319 124.8705 132.2714 102.8581 110.9546 129.2369 119.8085 117.8058 121.2685 120.9257 116.7732 121.0935 122.1333 118.1147 121.2458 120.6395 117.8196 120.2146 121.9659 121.2325 118.7556 120.0119 121.0174 118.9058 120.0768 121.9123 119.2377 118.85 121.7607 119.4088 118.8305 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 8 4 4 8 8 4 4 6 6 9 9 4 4 2 2 3 3 4 4 10 10 4 4 7 7 2 2 11 11 2 2 9 9 5 5 12 12 5 5 8 8 3 3 6 6 5 5 18 18 6 6 19 19 7 7 20 20 9 9 21 21 10 10 22 22 11 11 24 24 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 4 4 4 4 6 6 6 6 8 8 8 8 4 4 9 9 5 5 5 5 7 7 7 7 10 10 10 10 9 9 9 9 11 11 11 11 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 15 15 15 15 17 17 17 17 3 5 3 5 9 11 9 11 1 7 1 7 2 5 6 13 7 10 7 10 8 12 8 12 14 18 14 18 3 13 3 13 16 19 16 19 1 2 1 2 15 20 15 20 17 21 17 21 15 22 15 22 17 24 17 24 14 23 14 23 16 25 16 25 12 23 12 23 13 25 13 25 -0.0031 179.9937 -179.9755 0.0214 0.001 179.9984 179.9598 -0.0428 179.9952 -0.0246 0.0379 -179.9818 0.0037 -179.9914 -0.003 -179.9938 -0.008 179.9853 179.9873 -0.0194 -0.0071 179.9939 179.9987 -0.0002 -179.9948 0.0039 -0.0023 179.9965 0.0012 179.9929 -179.9966 -0.0048 -179.9946 0.0091 0.0024 -179.9938 179.9973 0.0192 -0.0038 -179.9819 0.0031 -179.9988 -179.9956 0.0024 179.9935 -0.003 0.0035 -179.993 0.0018 -179.9995 -179.997 0.0017 0.0011 -179.9981 179.9973 -0.0018 -0.0036 179.9964 179.9983 -0.0017 -0.0001 -179.9982 179.9964 -0.0017 0.0012 -179.9989 -179.9975 0.0025 -0.0024 179.9957 179.9968 -0.0051 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 150 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 25 25 25 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= 7021 NPrTT= 36966 LenC2= 6357 LenP2D= 21868. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 5.80D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00877 0.01147 0.01307 0.01360 0.01577 0.01606 0.01697 0.01748 0.01777 0.01878 0.01997 0.02030 0.02063 0.02072 0.02077 0.02079 0.02131 0.02146 0.02154 0.02161 0.02196 0.02221 0.15360 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16036 0.21984 0.22001 0.22472 0.22620 0.23321 0.24529 0.24694 0.25000 0.25000 0.25056 0.25147 0.28616 0.31009 0.34440 0.34615 0.34638 0.34716 0.34732 0.34756 0.34863 0.34919 0.35070 0.35441 0.37461 0.37794 0.39232 0.40899 0.42183 0.42421 0.42740 0.43158 0.45294 0.45888 0.46453 0.47407 0.47720 0.52527 0.57674 0.93014 RFO step: Lambda=-3.31615716D-05 EMin= 8.76742773D-03 1 2 3 0.00210686 0.00000342 0.00000000 0.00000232 0.00000064 0.00000064 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 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 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 2.36213 2.69982 2.65308 2.71221 2.51468 2.70143 2.76820 2.70332 2.65448 2.72844 2.65423 2.84770 2.64892 2.66218 2.68489 2.06770 2.67659 2.06680 2.68549 2.06946 2.67342 2.06769 2.67774 2.07010 2.06961 2.69061 2.07037 2.06993 1.87055 1.95722 2.45541 1.82147 1.97469 1.87373 2.43477 1.86780 2.30752 2.10786 1.81937 2.32623 2.13758 1.92097 2.11799 2.24423 2.20415 2.27397 1.80506 1.93869 2.24861 2.09588 2.05852 2.11085 2.11382 2.03410 2.12342 2.12567 2.06006 2.10493 2.11820 2.05658 2.09918 2.12743 2.11606 2.08113 2.08599 2.10588 2.08711 2.09019 2.12443 2.07890 2.07986 2.11780 2.08550 2.07988 0.00016 -3.14156 -3.14127 0.00020 -0.00011 3.14148 3.14124 -0.00036 -3.14129 -0.00027 0.00056 3.14157 -0.00013 -3.14154 0.00006 -3.14155 -0.00003 3.14152 3.14138 -0.00025 -0.00014 3.14150 3.14149 -0.00006 -3.14151 0.00005 0.00003 3.14159 0.00003 -3.14155 -3.14155 0.00005 3.14156 -0.00001 -0.00004 3.14158 3.14123 0.00025 -0.00041 -3.14139 0.00004 3.14158 -3.14150 0.00004 3.14158 -0.00001 -0.00003 3.14157 0.00001 3.14158 -3.14155 0.00002 0.00001 -3.14157 3.14158 -0.00001 -0.00001 3.14157 -3.14154 0.00003 0.00000 3.14159 3.14159 0.00000 -0.00002 3.14159 -3.14159 0.00002 0.00001 -3.14158 -3.14159 0.00000 0.00219 -0.00046 0.00126 -0.00176 0.00175 0.00073 0.00007 0.00035 -0.00031 0.00033 -0.00090 -0.00053 -0.00020 -0.00032 -0.00111 -0.00018 -0.00045 -0.00037 -0.00114 -0.00023 -0.00063 -0.00028 -0.00012 -0.00010 -0.00015 -0.00100 -0.00016 -0.00019 0.00009 0.00030 -0.00039 -0.00052 0.00024 -0.00008 -0.00016 -0.00038 0.00044 -0.00006 -0.00013 -0.00002 0.00015 -0.00022 -0.00008 0.00030 -0.00047 0.00009 0.00037 0.00032 0.00004 -0.00036 -0.00015 -0.00007 0.00022 -0.00011 0.00011 0.00000 -0.00016 -0.00024 0.00039 -0.00001 0.00009 -0.00008 0.00024 0.00017 -0.00041 0.00021 0.00024 -0.00045 0.00013 -0.00008 -0.00004 0.00021 -0.00009 -0.00012 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00001 -0.00001 0.00002 -0.00001 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 0.00424 -0.00492 -0.00006 -0.00326 0.00197 0.00026 -0.00064 -0.00081 0.00102 -0.00020 -0.00064 -0.00111 0.00087 -0.00021 -0.00160 0.00016 0.00043 0.00014 -0.00154 0.00006 0.00033 0.00014 0.00178 0.00005 0.00002 0.00011 0.00004 0.00005 0.00156 -0.00044 -0.00112 -0.00136 0.00047 0.00138 -0.00185 -0.00089 0.00107 -0.00018 -0.00114 0.00020 0.00094 -0.00139 0.00093 0.00046 0.00000 -0.00135 0.00135 0.00046 -0.00052 0.00006 -0.00058 -0.00019 0.00077 -0.00094 0.00115 -0.00021 -0.00090 -0.00067 0.00158 -0.00054 0.00054 0.00001 0.00057 0.00031 -0.00088 0.00016 0.00058 -0.00074 0.00032 -0.00076 0.00044 0.00017 -0.00050 0.00034 0.00006 0.00006 0.00001 0.00001 -0.00005 -0.00002 0.00002 0.00004 0.00012 -0.00004 0.00006 -0.00011 -0.00004 -0.00004 0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 -0.00004 -0.00003 -0.00003 -0.00002 0.00002 0.00001 0.00001 0.00000 0.00003 0.00003 0.00000 0.00001 -0.00003 -0.00003 0.00000 0.00000 -0.00012 0.00005 -0.00014 0.00003 0.00001 -0.00001 0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00015 0.00149 0.00305 -0.00293 0.00196 0.00189 0.00094 0.00202 -0.00076 0.00105 -0.00135 -0.00087 -0.00045 -0.00023 -0.00142 -0.00064 -0.00084 -0.00117 -0.00151 -0.00070 -0.00118 -0.00090 -0.00116 -0.00026 -0.00037 -0.00241 -0.00040 -0.00050 -0.00062 0.00132 -0.00069 -0.00102 0.00095 -0.00115 0.00020 -0.00058 0.00072 -0.00014 -0.00027 -0.00008 0.00035 0.00013 -0.00076 0.00063 -0.00149 0.00121 0.00028 0.00096 0.00048 -0.00144 -0.00008 -0.00069 0.00077 0.00010 -0.00013 0.00003 0.00010 -0.00155 0.00145 0.00047 0.00018 -0.00065 0.00038 0.00157 -0.00194 0.00050 0.00186 -0.00236 -0.00003 0.00036 -0.00033 0.00055 0.00015 -0.00070 -0.00084 -0.00081 -0.00078 -0.00076 0.00064 0.00036 0.00057 0.00029 -0.00174 0.00115 -0.00166 0.00122 0.00062 0.00058 -0.00018 -0.00022 0.00000 0.00025 0.00003 0.00028 0.00072 0.00047 0.00050 0.00026 -0.00041 -0.00024 -0.00014 0.00003 -0.00030 -0.00027 -0.00006 -0.00003 0.00032 0.00024 -0.00001 -0.00008 0.00191 -0.00113 0.00218 -0.00086 -0.00020 0.00004 -0.00050 -0.00025 0.00008 0.00006 0.00004 0.00002 -0.00003 0.00007 -0.00019 -0.00010 0.00002 -0.00003 0.00010 0.00004 0.00004 0.00011 -0.00021 -0.00013 -0.00002 0.00000 0.00000 0.00002 0.00007 0.00000 -0.00002 -0.00009 -0.00001 -0.00003 0.00005 0.00002 0.00439 -0.00343 0.00298 -0.00619 0.00393 0.00215 0.00030 0.00120 0.00027 0.00086 -0.00198 -0.00197 0.00042 -0.00045 -0.00301 -0.00048 -0.00041 -0.00103 -0.00305 -0.00064 -0.00085 -0.00076 0.00062 -0.00021 -0.00036 -0.00230 -0.00036 -0.00045 0.00094 0.00087 -0.00182 -0.00237 0.00142 0.00023 -0.00165 -0.00147 0.00179 -0.00032 -0.00141 0.00012 0.00129 -0.00127 0.00017 0.00110 -0.00149 -0.00014 0.00163 0.00142 -0.00005 -0.00137 -0.00066 -0.00089 0.00155 -0.00085 0.00103 -0.00018 -0.00081 -0.00222 0.00303 -0.00007 0.00072 -0.00064 0.00095 0.00187 -0.00282 0.00067 0.00243 -0.00310 0.00029 -0.00040 0.00011 0.00072 -0.00035 -0.00037 -0.00078 -0.00075 -0.00077 -0.00075 0.00059 0.00034 0.00059 0.00033 -0.00161 0.00111 -0.00160 0.00112 0.00058 0.00054 -0.00018 -0.00022 0.00002 0.00025 0.00005 0.00029 0.00067 0.00044 0.00047 0.00024 -0.00039 -0.00023 -0.00013 0.00003 -0.00028 -0.00023 -0.00006 -0.00001 0.00028 0.00021 -0.00001 -0.00008 0.00179 -0.00108 0.00204 -0.00083 -0.00019 0.00003 -0.00047 -0.00024 0.00008 0.00006 0.00003 0.00001 -0.00003 0.00007 -0.00018 -0.00009 0.00002 -0.00003 0.00009 0.00004 0.00004 0.00011 -0.00019 -0.00012 -0.00002 0.00000 0.00000 0.00002 0.00007 0.00000 -0.00002 -0.00009 0.00000 -0.00002 0.00005 0.00003 2.36652 2.69638 2.65607 2.70602 2.51860 2.70357 2.76850 2.70453 2.65475 2.72929 2.65224 2.84573 2.64934 2.66173 2.68188 2.06722 2.67618 2.06578 2.68244 2.06882 2.67257 2.06694 2.67837 2.06989 2.06926 2.68830 2.07001 2.06948 1.87149 1.95809 2.45360 1.81910 1.97611 1.87396 2.43312 1.86634 2.30931 2.10754 1.81796 2.32636 2.13887 1.91970 2.11816 2.24533 2.20267 2.27383 1.80669 1.94011 2.24856 2.09451 2.05786 2.10996 2.11537 2.03325 2.12444 2.12549 2.05925 2.10271 2.12122 2.05651 2.09990 2.12678 2.11701 2.08301 2.08317 2.10655 2.08955 2.08709 2.12471 2.07850 2.07997 2.11852 2.08515 2.07951 -0.00062 3.14087 3.14115 -0.00055 0.00049 -3.14137 -3.14136 -0.00003 3.14029 0.00084 -0.00104 -3.14050 0.00044 -3.14100 -0.00012 3.14142 -0.00001 -3.14141 3.14144 0.00004 0.00053 -3.14124 -3.14123 0.00018 3.14128 -0.00018 -0.00009 -3.14156 -0.00024 3.14140 3.14157 0.00004 -3.14134 0.00020 -0.00005 3.14150 -3.14016 -0.00083 0.00163 3.14096 -0.00015 -3.14157 3.14122 -0.00020 -3.14153 0.00004 0.00000 3.14157 -0.00002 -3.14154 3.14145 -0.00008 0.00003 3.14158 -3.14152 0.00003 0.00003 -3.14151 3.14146 -0.00008 -0.00002 3.14159 -3.14159 0.00002 0.00005 3.14159 3.14157 -0.00007 0.00000 3.14158 -3.14154 0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002194 0.000389 0.008029 0.002107 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.150322e-05 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 1 2 2 2 3 3 4 5 5 6 6 7 7 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 8 4 6 8 4 9 5 7 10 9 11 8 12 13 14 18 16 19 15 20 17 21 15 22 23 17 24 25 1.25 1.4287 1.404 1.4352 1.3307 1.4295 1.4649 1.4305 1.4047 1.4438 1.4046 1.5069 1.4017 1.4088 1.4208 1.0942 1.4164 1.0937 1.4211 1.0951 1.4147 1.0942 1.417 1.0955 1.0952 1.4238 1.0956 1.0954 -DE/DX = 0.0022|-DE/DX = -0.0005|-DE/DX = 0.0013|-DE/DX = -0.0018|-DE/DX = 0.0017|-DE/DX = 0.0007|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = -0.0009|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0011|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = -0.0004|-DE/DX = -0.0011|-DE/DX = -0.0002|-DE/DX = -0.0006|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.001|-DE/DX = -0.0002|-DE/DX = -0.0002 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 4 4 6 4 2 2 3 4 4 7 2 2 9 5 5 8 1 1 2 3 3 6 5 5 14 6 6 16 7 7 15 9 9 17 10 10 15 12 12 14 11 11 17 13 13 16 2 2 2 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 6 8 8 9 3 5 5 7 10 10 9 11 11 8 12 12 2 7 7 6 13 13 14 18 18 16 19 19 15 20 20 17 21 21 15 22 22 14 23 23 17 24 24 16 25 25 107.1748 112.1405 140.6847 104.3628 113.1412 107.3566 139.5022 107.0173 132.2111 120.7716 104.2424 133.2833 122.4743 110.0634 121.3518 128.5848 126.2887 130.2891 103.4222 111.0789 128.836 120.0852 117.9444 120.9426 121.113 116.5453 121.6628 121.7919 118.0327 120.6037 121.3637 117.8334 120.274 121.8926 121.2414 119.2401 119.5185 120.6581 119.5829 119.759 121.7207 119.1121 119.1673 121.3412 119.4904 119.1684 -DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 6 6 8 8 4 4 8 8 4 4 6 6 9 9 4 4 2 2 3 3 4 4 10 10 4 4 7 7 2 2 11 11 2 2 9 9 5 5 12 12 5 5 8 8 3 3 6 6 5 5 18 18 6 6 19 19 7 7 20 20 9 9 21 21 10 10 22 22 11 11 24 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 4 4 4 4 6 6 6 6 8 8 8 8 4 4 9 9 5 5 5 5 7 7 7 7 10 10 10 10 9 9 9 9 11 11 11 11 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 15 15 15 15 17 17 17 3 5 3 5 9 11 9 11 1 7 1 7 2 5 6 13 7 10 7 10 8 12 8 12 14 18 14 18 3 13 3 13 16 19 16 19 1 2 1 2 15 20 15 20 17 21 17 21 15 22 15 22 17 24 17 24 14 23 14 23 16 25 16 25 12 23 12 23 13 25 13 0.0092 180.0019 180.0188 0.0115 -0.0062 -180.0066 -180.0202 -0.0206 180.0175 -0.0157 0.032 -180.0012 -0.0076 -179.997 0.0034 180.0027 -0.0018 -180.0043 179.988 -0.0145 -0.008 -180.0055 -180.0058 -0.0033 180.0046 0.0027 0.0018 -180.0001 0.0019 180.0026 180.0022 0.0029 -180.002 -0.0003 -0.0024 179.9993 -180.0208 0.0143 -0.0235 180.0116 0.0026 -180.0008 180.0055 0.0022 -180.0008 -0.0008 -0.0016 179.9985 0.0003 -180.0009 180.0022 0.001 0.0008 180.0011 -180.0009 -0.0005 -0.0004 -180.0014 180.0029 0.0019 0.0001 179.9999 -180.0 -0.0002 -0.001 180.0 180.0002 0.0012 0.0004 180.0005 -180.0 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.16259999999988 AuxInfo=1/0/N:14,15,17,16,10,12,13,11,5,7,9,6,4,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1/rA:25O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s2s3;s4;s2;s5;s1s2s7;s3s6;s5;s6;s7;s9;s10;s12s14;s11;s13s16;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.345812 0.000000 4.646645 2.323428 0.000000 3.565900 1.469192 1.318940 0.000000 3.599295 2.345911 2.628775 1.467618 0.000000 3.238077 1.410702 2.371807 2.299665 3.574069 0.000000 2.475112 2.307014 3.660083 2.342338 1.435581 3.717540 0.000000 1.197872 1.445162 3.593956 2.421704 2.426129 2.697421 1.505211 0.000000 4.503018 2.266831 1.431458 2.188269 3.655874 1.447272 4.308405 3.711983 0.000000 4.857945 3.706541 3.412100 2.593512 1.378633 4.855279 2.450914 3.730937 4.684614 0.000000 3.589361 2.574453 3.691870 3.684318 4.884946 1.395325 4.790776 3.499833 2.485425 6.205457 0.000000 3.168583 3.659331 4.953748 3.653933 2.446289 5.067343 1.378884 2.594249 5.682972 2.852286 6.060994 0.000000 5.694526 3.594618 2.556929 3.556798 5.019414 2.462346 5.705116 5.026800 1.398610 5.957282 2.880548 7.080774 0.000000 5.229405 4.667007 4.782983 3.819189 2.392159 5.958093 2.780585 4.272388 5.984870 1.414903 7.237929 2.440967 7.301977 0.000000 4.555633 4.650400 5.401416 4.222179 2.778761 6.045001 2.395967 3.842265 6.393708 2.443844 7.179489 1.414571 7.776660 1.389716 0.000000 4.982893 3.754399 4.203677 4.584155 5.935242 2.375151 6.045862 4.842650 2.788525 7.175677 1.393705 7.360288 2.449268 8.325210 8.404773 0.000000 5.865874 4.145561 3.769163 4.535619 5.990889 2.768297 6.423651 5.462265 2.390694 7.072863 2.451603 7.794197 1.393096 8.353441 8.661902 1.410519 0.000000 5.754601 4.266793 3.323204 2.918731 2.156710 5.207334 3.448109 4.582087 4.725891 1.090749 6.598829 3.943028 5.851988 2.185857 3.432203 7.405044 7.091854 0.000000 3.129034 2.923076 4.538974 4.267243 5.256676 2.167658 4.857906 3.408331 3.475358 6.626451 1.088013 5.994561 3.968554 7.502414 7.240266 2.176987 3.446232 7.163740 0.000000 3.033955 4.197365 5.816710 4.498167 3.445480 5.555661 2.157395 2.885441 6.374812 3.943844 6.360776 1.091580 7.755208 3.428942 2.183215 7.721500 8.323067 5.034575 6.106171 0.000000 6.642455 4.428121 2.857126 4.074748 5.476366 3.454841 6.361561 5.873121 2.162405 6.215501 3.969826 7.712920 1.089281 7.612318 8.254079 3.444572 2.175775 5.917294 5.057828 8.477633 0.000000 6.316382 5.701040 5.558274 4.735995 3.377938 6.949017 3.872313 5.363070 6.847970 2.163363 8.259776 3.428744 8.111584 1.091756 2.154302 9.299059 9.235834 2.500774 8.566320 4.328295 8.315679 0.000000 5.301435 5.675334 6.490696 5.310808 3.869394 7.080391 3.380714 4.744936 7.477608 3.430291 8.166689 2.163809 8.863370 2.154087 1.090664 9.424568 9.728743 4.330808 8.151945 2.498121 9.344270 2.482389 0.000000 5.585879 4.691557 5.294294 5.631717 6.943966 3.370184 6.937772 5.635889 3.878881 8.214695 2.148885 8.207963 3.421909 9.324281 9.322784 1.090902 2.159761 8.479597 2.505429 8.471422 4.327796 10.319081 10.315175 0.000000 6.921997 5.234047 4.687399 5.561666 7.025914 3.857519 7.506179 6.549687 3.382441 8.056557 3.422495 8.878861 2.149219 9.367306 9.724059 2.158594 1.089737 7.997613 4.327947 9.412687 2.505006 10.218529 10.796015 2.462393 0.000000 1.3120125 0.3155203 0.2543522 -9.96017 -9.94819 -9.94466 -9.94069 -9.93421 -9.93229 -9.93173 -9.92971 -9.91787 -9.91475 -9.91449 -9.91100 -1.01793 -0.94825 -0.84405 -0.81477 -0.78770 -0.73841 -0.71599 -0.69188 -0.67412 -0.62923 -0.60743 -0.57473 -0.55615 -0.53859 -0.52327 -0.48826 -0.46870 -0.46612 -0.43902 -0.42584 -0.42285 -0.41598 -0.41215 -0.40092 -0.39917 -0.38401 -0.37847 -0.35731 -0.34577 -0.33815 -0.33042 -0.32424 -0.31945 -0.28772 -0.26530 -0.25948 -0.25145 -0.23458 -0.22201 -0.21115 -0.12022 -0.07745 -0.03860 -0.03244 -0.00706 0.03223 0.06783 0.09202 0.10070 0.10233 0.11346 0.11610 0.11852 0.12805 0.13033 0.13815 0.14181 0.14994 0.16202 0.18322 0.18823 0.19636 0.20859 0.21854 0.22446 0.22502 0.22808 0.24268 0.26010 0.26318 0.26439 0.26888 0.28028 0.28699 0.29223 0.30155 0.31141 0.32270 0.32367 0.33448 0.33789 0.34502 0.34970 0.35322 0.36238 0.36654 0.37018 0.37511 0.39073 0.39541 0.40002 0.40269 0.40418 0.41734 0.42970 0.43109 0.43436 0.43942 0.45481 0.46418 0.47678 0.48670 0.49344 0.53933 0.54537 0.55191 0.56180 0.59397 0.59819 0.60394 0.61602 0.62514 0.63707 0.63860 0.64854 0.66584 0.67969 0.69118 0.71021 0.72277 0.74895 0.78091 0.78396 0.78969 0.86834 0.88833 0.90722 0.91787 0.93117 0.95054 0.96473 0.97322 0.97842 1.00817 1.03460 1.05205 1.07287 1.09394 1.10733 1.13325 1.14756 1.15539 1.19217 1.19299 1.20559 1.25538 1.29179 1.44323 1.44987 1.46320 1.50208 1.68442 22.24215 22.36965 22.47571 22.52421 22.55549 22.56944 22.57403 22.60063 22.64054 22.66814 22.67393 22.69257 22.77373 22.78003 31.50164 31.55264 41.53176 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 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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 1.13244 0.85919 0.97634 0.83508 1.31981 1.09321 0.99675 0.40025 0.18672 0.34029 1.15927 0.83087 0.82822 0.75595 0.97122 0.98331 1.11481 0.15963 0.14157 0.44817 1.15980 0.83024 0.88929 0.76624 0.90500 1.14211 0.85844 -0.12398 0.27173 0.27580 1.17443 0.81382 0.77511 0.37097 0.92963 0.79183 0.82288 -0.09838 0.22888 0.21295 1.17430 0.81376 0.75403 0.47601 0.90698 0.93261 0.79142 -0.07850 -0.27976 0.20631 1.17432 0.81394 0.76368 0.28642 0.82327 0.94520 0.82901 -0.08852 -0.11525 0.20060 1.17429 0.81376 0.74955 0.48543 0.92463 0.89986 0.80509 -0.05285 -0.18590 0.24051 1.17449 0.81382 0.79345 0.19712 0.88862 0.87739 0.74513 0.22686 0.09477 0.14616 1.17436 0.81391 0.76299 0.40100 0.90076 0.86574 0.82601 -0.09345 0.10143 0.23194 1.17434 0.81401 0.75286 0.55813 0.92076 0.95870 0.75334 0.06850 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-771.7928 -843.8910 -205.0147 -0.0071 -0.0142 -4.6717 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.16259999999988 AuxInfo=1/0/N:14,15,17,16,10,12,13,11,5,7,9,6,4,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1/rA:25O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s2s3;s4;s2;s5;s1s2s7;s3s6;s5;s6;s7;s9;s10;s12s14;s11;s13s16;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.397078 0.000000 4.679293 2.303525 0.000000 3.577151 1.428681 1.330711 0.000000 3.626396 2.331442 2.623216 1.464866 0.000000 3.263380 1.403951 2.369144 2.279646 3.564331 0.000000 2.503886 2.309734 3.655928 2.327839 1.430536 3.713684 0.000000 1.249986 1.435239 3.568040 2.376262 2.407570 2.673741 1.506940 0.000000 4.529078 2.247916 1.429533 2.181312 3.646021 1.443826 4.301843 3.683067 0.000000 4.906006 3.716948 3.425078 2.623730 1.404691 4.870856 2.464902 3.739726 4.697019 0.000000 3.595226 2.578331 3.701332 3.671146 4.880135 1.404556 4.787778 3.479167 2.497017 6.227479 0.000000 3.192639 3.684625 4.974399 3.667323 2.469406 5.084245 1.401749 2.621183 5.699900 2.878535 6.074355 0.000000 5.729945 3.589207 2.560071 3.561037 5.018292 2.471538 5.709056 5.010336 1.408765 5.974807 2.904356 7.108030 0.000000 5.276404 4.685914 4.800659 3.848015 2.421214 5.978028 2.802499 4.293993 6.001695 1.420785 7.262238 2.465980 7.325155 0.000000 4.588056 4.677954 5.430927 4.251613 2.814117 6.069263 2.420091 3.869514 6.419190 2.472822 7.202465 1.421102 7.811399 1.417002 0.000000 5.011185 3.773682 4.227136 4.593587 5.950586 2.399392 6.064566 4.842687 2.813195 7.216317 1.416390 7.397346 2.474677 8.369844 8.451520 0.000000 5.907088 4.161537 3.793000 4.553521 6.009043 2.793069 6.445824 5.463354 2.418078 7.113121 2.480731 7.837975 1.414712 8.398880 8.714772 1.423808 0.000000 5.804080 4.272030 3.335894 2.955122 2.179671 5.221117 3.461801 4.586331 4.737186 1.094182 6.621078 3.972717 5.865495 2.196013 3.466930 7.443765 7.128609 0.000000 3.128260 2.942633 4.555206 4.258195 5.258158 2.186710 4.860900 3.400616 3.493128 6.654603 1.093706 6.008921 3.998060 7.531869 7.264088 2.198775 3.478064 7.192560 0.000000 3.033394 4.214849 5.828942 4.499255 3.463116 5.559573 2.174207 2.908644 6.380292 3.973612 6.356620 1.095113 7.771217 3.464625 2.199723 7.741299 8.352142 5.067790 6.100918 0.000000 6.682150 4.422564 2.861797 4.085943 5.475971 3.466913 6.365783 5.857722 2.176241 6.229199 3.998504 7.740903 1.094176 7.631962 8.288805 3.474556 2.198699 5.925929 5.092200 8.496136 0.000000 6.365980 5.724879 5.586243 4.776396 3.414609 6.975942 3.897879 5.388409 6.873922 2.176960 8.291218 3.453050 8.143260 1.095451 2.176582 9.351327 9.289531 2.521348 8.601719 4.365075 8.344018 0.000000 5.341147 5.711787 6.524352 5.344905 3.909216 7.111844 3.415003 4.786042 7.508428 3.459175 8.196809 2.180755 8.903328 2.178970 1.095193 9.478119 9.787643 4.365269 8.183347 2.531810 9.383224 2.500338 0.000000 5.608309 4.715167 5.322233 5.642670 6.961201 3.397336 6.957524 5.639296 3.908490 8.258037 2.171733 8.243954 3.455789 9.370867 9.368979 1.095590 2.178996 8.521888 2.525770 8.488485 4.368015 10.373243 10.368221 0.000000 6.969098 5.255136 4.714960 5.585322 7.048305 3.888113 7.533309 6.556898 3.414310 8.099615 3.460330 8.927866 2.174145 9.415997 9.781705 2.178819 1.095359 8.036300 4.368884 9.447421 2.532136 10.275396 10.859594 2.491610 0.000000 1.2983662 0.3132082 0.2523364 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= 182 182 182 182 182 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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= 7021 NPrTT= 36966 LenC2= 6350 LenP2D= 21830. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 6.08D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 182 182 182 182 182 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -721.816208265758 -721.885621673809 -0.069413408051 -722.011645775896 -0.126024102087 -721.512372257895 0.499273518002 -722.046858320922 -0.534486063027 -722.087817807412 -0.040959486490 -722.088682944956 -0.000865137543 -722.088731426692 -0.000048481736 -722.088741027148 -0.000009600457 -722.088744880155 -0.000003853007 -722.088715493234 0.000029386921 -722.088715603481 -0.000000110246 -722.088715594683 0.000000008798 -722.088715674328 -0.000000079645 -722.088715683155 -0.000000008827 -722.088715683402 -0.000000000247 -722.088715683449 -0.000000000047 -722.088715683 17 7.191138346071e+02 -3.803342087753e+03 1.300626246493e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626264. IVT= 124620 IEndB= 124620 NGot= 402653184 MDV= 251296429 LenX= 251296429 LenY= 251261392 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.18567827e-01 -2.82512881e-01 -1.71164494e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.006165588 0.081854322 0.000014534 -0.001608210 -0.023929256 0.000033275 0.005508336 -0.007975998 0.000006743 0.001112978 0.031296492 -0.000006832 0.019267035 0.011309158 -0.000005213 -0.011443699 -0.005314216 0.000007172 0.012667312 -0.005915325 0.000019159 0.001324455 -0.082167812 -0.000055767 -0.012369391 0.005847078 -0.000019136 -0.009862124 -0.013234217 -0.000000453 -0.011488591 0.009403671 0.000003225 -0.011832789 0.008258612 0.000004716 -0.006573207 -0.012209899 0.000000603 -0.001142793 -0.017465913 0.000000610 -0.009409479 0.014526912 -0.000003509 0.013813062 0.002629073 0.000002048 0.013762614 0.001889679 -0.000001228 0.000762068 -0.001929847 0.000000924 0.000049183 0.003719134 -0.000003807 0.000468965 0.002463277 0.000001168 0.000514041 -0.003036393 0.000002743 -0.002400186 -0.000976115 0.000000879 -0.003182842 0.000065093 -0.000001878 0.002337679 0.002076840 -0.000001684 0.003559993 -0.001184350 0.000001707 0.082167812 0.015554997 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -722.096526542834 -722.096559193202 -0.000032650368 -722.096348841554 0.000210351648 -722.096870984714 -0.000522143160 -722.096885432942 -0.000014448228 -722.096886456560 -0.000001023618 -722.096876026382 0.000010430179 -722.096876000627 0.000000025755 -722.096876141493 -0.000000140866 -722.096876211926 -0.000000070433 -722.096876223696 -0.000000011770 -722.096876224526 -0.000000000830 -722.096876224549 -0.000000000023 -722.096876224558 -0.000000000009 -722.096876224555 0.000000000003 -722.096876225 15 7.186111947756e+02 -3.793179046781e+03 1.295812707047e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626264. IVT= 124620 IEndB= 124620 NGot= 402653184 MDV= 251296429 LenX= 251296429 LenY= 251261392 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= 17391 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.779543 -14.072179 -14.017721 -10.039742 -9.989590 -9.963523 -9.950594 -9.946993 -9.943505 -9.937879 -9.936679 -9.936247 -9.934207 -9.923603 -9.920377 -9.919386 -9.917025 -0.992887 -0.954542 -0.847545 -0.812023 -0.783565 -0.738914 -0.711440 -0.689113 -0.673996 -0.632608 -0.607943 -0.576264 -0.554262 -0.542646 -0.523260 -0.485787 -0.472428 -0.465941 -0.441845 -0.424924 -0.422066 -0.415607 -0.410402 -0.400620 -0.396200 -0.383096 -0.371934 -0.351118 -0.346913 -0.338595 -0.331202 -0.326046 -0.318083 -0.287649 -0.264711 -0.256939 -0.248808 -0.235133 -0.221922 -0.213512 -0.125811 -0.081081 -0.044213 -0.035817 -0.013759 0.028574 0.069629 0.092091 0.094129 0.101898 0.105779 0.114005 0.115835 0.124664 0.127872 0.134737 0.137808 0.149122 0.160836 0.175980 0.185476 0.195154 0.206411 0.214904 0.221427 0.225164 0.226387 0.243133 0.256850 0.260443 0.263419 0.265022 0.282053 0.285217 0.292573 0.298028 0.304683 0.322666 0.323808 0.328668 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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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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-0.000000792 -0.000132809 -0.000081492 -0.000000551 -0.000179737 0.000076222 -0.000000198 212.16259999999988 AuxInfo=1/0/N:14,15,17,16,10,12,13,11,5,7,9,6,4,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1/rA:25O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s2s3;s4;s2;s5;s1s2s7;s3s6;s5;s6;s7;s9;s10;s12s14;s11;s13s16;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2081 CBGUSER 000250660 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C14H8N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 212.16259999999988 0 1 AuxInfo=1/0/N:14,15,17,16,10,12,13,11,5,7,9,6,4,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1/rA:25O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s2s3;s4;s2;s5;s1s2s7;s3s6;s5;s6;s7;s9;s10;s12s14;s11;s13s16;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1985.inp" -scrdir="/scratch/" chk=000250660-Freq.chk nprocshared=4 mem=3GB #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 000250660 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.003924 0.000869 0.010471 0.003697 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -3.645148e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1056.6582826507 186 440 186 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 25 25 25 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 0 212.16259999999988 AuxInfo=1/0/N:14,15,17,16,10,12,13,11,5,7,9,6,4,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1/rA:25O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s2s3;s4;s2;s5;s1s2s7;s3s6;s5;s6;s7;s9;s10;s12s14;s11;s13s16;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.397078 0.000000 4.679293 2.303525 0.000000 3.577151 1.428681 1.330711 0.000000 3.626396 2.331442 2.623216 1.464867 0.000000 3.263380 1.403950 2.369143 2.279645 3.564331 0.000000 2.503886 2.309734 3.655928 2.327839 1.430536 3.713684 0.000000 1.249986 1.435239 3.568040 2.376261 2.407571 2.673741 1.506941 0.000000 4.529078 2.247916 1.429533 2.181313 3.646021 1.443826 4.301843 3.683067 0.000000 4.906006 3.716948 3.425078 2.623730 1.404691 4.870856 2.464902 3.739726 4.697020 0.000000 3.595226 2.578330 3.701331 3.671145 4.880135 1.404556 4.787778 3.479166 2.497016 6.227479 0.000000 3.192640 3.684626 4.974399 3.667324 2.469406 5.084245 1.401749 2.621184 5.699901 2.878535 6.074355 0.000000 5.729945 3.589207 2.560070 3.561036 5.018292 2.471538 5.709056 5.010336 1.408765 5.974807 2.904356 7.108030 0.000000 5.276403 4.685914 4.800659 3.848015 2.421213 5.978028 2.802498 4.293994 6.001696 1.420785 7.262237 2.465980 7.325155 0.000000 4.588056 4.677954 5.430927 4.251613 2.814117 6.069263 2.420090 3.869514 6.419190 2.472822 7.202465 1.421102 7.811398 1.417001 0.000000 5.011186 3.773681 4.227136 4.593587 5.950586 2.399392 6.064566 4.842687 2.813195 7.216317 1.416390 7.397346 2.474677 8.369844 8.451520 0.000000 5.907088 4.161537 3.793000 4.553521 6.009044 2.793069 6.445825 5.463354 2.418078 7.113121 2.480731 7.837975 1.414712 8.398880 8.714772 1.423808 0.000000 5.804080 4.272030 3.335894 2.955122 2.179670 5.221117 3.461801 4.586332 4.737187 1.094182 6.621077 3.972717 5.865494 2.196013 3.466930 7.443765 7.128610 0.000000 3.128260 2.942632 4.555205 4.258194 5.258158 2.186710 4.860899 3.400615 3.493128 6.654602 1.093706 6.008921 3.998060 7.531868 7.264087 2.198775 3.478064 7.192559 0.000000 3.033394 4.214850 5.828942 4.499256 3.463116 5.559574 2.174207 2.908645 6.380293 3.973612 6.356620 1.095114 7.771218 3.464625 2.199723 7.741300 8.352143 5.067790 6.100918 0.000000 6.682150 4.422564 2.861798 4.085944 5.475972 3.466913 6.365783 5.857723 2.176241 6.229199 3.998504 7.740904 1.094176 7.631962 8.288805 3.474556 2.198699 5.925929 5.092200 8.496137 0.000000 6.365979 5.724880 5.586243 4.776397 3.414608 6.975942 3.897879 5.388409 6.873923 2.176960 8.291217 3.453050 8.143259 1.095451 2.176582 9.351327 9.289532 2.521348 8.601719 4.365075 8.344019 0.000000 5.341147 5.711787 6.524352 5.344905 3.909216 7.111844 3.415003 4.786042 7.508428 3.459175 8.196809 2.180755 8.903327 2.178970 1.095193 9.478118 9.787643 4.365270 8.183347 2.531810 9.383224 2.500337 0.000000 5.608309 4.715166 5.322233 5.642670 6.961201 3.397336 6.957524 5.639295 3.908490 8.258037 2.171733 8.243954 3.455790 9.370866 9.368979 1.095590 2.178996 8.521888 2.525770 8.488485 4.368015 10.373243 10.368220 0.000000 6.969098 5.255135 4.714960 5.585321 7.048305 3.888113 7.533309 6.556897 3.414310 8.099615 3.460330 8.927866 2.174145 9.415996 9.781704 2.178819 1.095359 8.036300 4.368884 9.447421 2.532135 10.275396 10.859594 2.491610 0.000000 C14H8N2O 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 0 212.16259999999988 AuxInfo=1/0/N:14,15,17,16,10,12,13,11,5,7,9,6,4,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1/rA:25O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s2s3;s4;s2;s5;s1s2s7;s3s6;s5;s6;s7;s9;s10;s12s14;s11;s13s16;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.2983663 0.3132082 0.2523364 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= 7021 NPrTT= 36966 LenC2= 6350 LenP2D= 21830. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 6.08D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 182 182 182 182 182 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -721.834021956895 -721.894186968272 -0.060165011377 -722.014454867273 -0.120267899001 -721.377874417828 0.636580449446 -722.040742721537 -0.662868303709 -722.094382746719 -0.053640025182 -722.096355179681 -0.001972432962 -722.096863812705 -0.000508633024 -722.096877436623 -0.000013623918 -722.096885553136 -0.000008116513 -722.096875981448 0.000009571688 -722.096876022601 -0.000000041152 -722.096876088663 -0.000000066062 -722.096876158153 -0.000000069491 -722.096876173587 -0.000000015434 -722.096876174082 -0.000000000495 -722.096876174092 -0.000000000011 -722.096876174114 -0.000000000022 -722.096876174 18 7.186111979915e+02 -3.793179071250e+03 1.295812714434e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626568. IVT= 124924 IEndB= 124924 NGot= 402653184 MDV= 251296125 LenX= 251296125 LenY= 251261088 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= 17391 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154509272. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 9.43D-15 1.28D-09 XBig12= 1.07D+03 1.72D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 9.43D-15 1.28D-09 XBig12= 2.14D+02 2.05D+00. 75 vectors produced by pass 2 Test12= 9.43D-15 1.28D-09 XBig12= 1.19D+00 1.71D-01. 75 vectors produced by pass 3 Test12= 9.43D-15 1.28D-09 XBig12= 9.32D-04 2.68D-03. 68 vectors produced by pass 4 Test12= 9.43D-15 1.28D-09 XBig12= 2.14D-07 3.39D-05. 18 vectors produced by pass 5 Test12= 9.43D-15 1.28D-09 XBig12= 1.96D-11 3.78D-07. 2 vectors produced by pass 6 Test12= 9.43D-15 1.28D-09 XBig12= 3.18D-15 8.62D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 388 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 313.086 1.909 172.113 0.008 0.009 61.541 622.767 27.889 448.628 0.021 0.034 93.185 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1294.100S 2018-02-10T08:01:15.000+01:00 -18.77954 -14.07218 -14.01772 -10.03974 -9.98959 -9.96352 -9.95059 -9.94699 -9.94351 -9.93788 -9.93668 -9.93625 -9.93421 -9.92360 -9.92038 -9.91939 -9.91703 -0.99289 -0.95454 -0.84755 -0.81202 -0.78357 -0.73891 -0.71144 -0.68911 -0.67400 -0.63261 -0.60794 -0.57626 -0.55426 -0.54265 -0.52326 -0.48579 -0.47243 -0.46594 -0.44184 -0.42492 -0.42207 -0.41561 -0.41040 -0.40062 -0.39620 -0.38310 -0.37193 -0.35112 -0.34691 -0.33860 -0.33120 -0.32605 -0.31808 -0.28765 -0.26471 -0.25694 -0.24881 -0.23513 -0.22192 -0.21351 -0.12581 -0.08108 -0.04421 -0.03582 -0.01376 0.02857 0.06963 0.09209 0.09413 0.10190 0.10578 0.11400 0.11583 0.12466 0.12787 0.13474 0.13781 0.14912 0.16084 0.17598 0.18548 0.19515 0.20641 0.21490 0.22143 0.22516 0.22639 0.24313 0.25685 0.26044 0.26342 0.26502 0.28205 0.28522 0.29257 0.29803 0.30468 0.32267 0.32381 0.32867 0.33743 0.33789 0.34737 0.35287 0.35805 0.35991 0.36466 0.37310 0.38294 0.39227 0.39310 0.40040 0.40192 0.40968 0.42337 0.42913 0.43345 0.43602 0.44905 0.46212 0.46759 0.47382 0.49039 0.51771 0.54359 0.54376 0.56173 0.57990 0.58995 0.59155 0.60593 0.61282 0.62559 0.63388 0.64681 0.65430 0.67762 0.68317 0.69678 0.71021 0.74744 0.77452 0.77945 0.78905 0.86191 0.88480 0.90327 0.91450 0.92828 0.94754 0.96039 0.96501 0.97594 1.00321 1.02607 1.04397 1.07148 1.09088 1.10358 1.13126 1.14603 1.15969 1.18849 1.18960 1.20124 1.25066 1.28683 1.43525 1.44145 1.45641 1.50121 1.68581 22.24060 22.37152 22.47082 22.51516 22.55009 22.55942 22.57040 22.59741 22.63593 22.65497 22.67118 22.68051 22.75696 22.76497 31.49363 31.55089 41.53053 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 O N N C C C C C C C C C C C C C C H H H H H H H H -0.178110 -0.356683 0.019088 -0.016592 0.290117 0.367103 0.149554 0.034319 0.017339 -0.386273 -0.374190 -0.364665 -0.338733 -0.215931 -0.219694 -0.201294 -0.228312 0.268427 0.272523 0.267103 0.257458 0.237190 0.238438 0.229830 0.231988 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 O N N C C C C C C C C C C C C C C -0.178110 -0.356683 0.019088 -0.016592 0.290117 0.367103 0.149554 0.034319 0.017339 -0.117847 -0.101668 -0.097563 -0.081274 0.021259 0.018744 0.028537 0.003676 0.00000 5.59483042e-01 -3.64589261e-01 2.67400696e-05 3.13086098e+02 1.90939701e+00 1.72113163e+02 8.21036777e-03 8.80139147e-03 6.15412821e+01 -0.0009 -0.0008 -0.0005 1.2059 7.2702 12.1672 67.7759 109.1755 145.2543 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 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 67.7543 109.1678 145.2401 147.9037 197.5349 245.4807 275.3159 331.9857 345.9215 412.4913 416.1044 437.1206 503.6367 533.3645 554.7505 578.0055 599.8186 660.2234 663.0331 695.7569 700.2565 716.9765 761.3332 774.3776 782.8732 794.6064 803.1153 855.6561 877.9313 902.5471 912.5098 950.8975 970.5310 986.2320 1002.6306 1004.5027 1010.4890 1050.0488 1072.0544 1108.2992 1128.8458 1158.8358 1163.8970 1178.7862 1194.5282 1245.0521 1282.1724 1297.9758 1337.6529 1391.5286 1407.0639 1433.8653 1439.4407 1452.6333 1467.0004 1545.1620 1587.8168 1609.1940 1620.9548 1630.9943 1674.0857 3136.4886 3138.1036 3150.5620 3152.7702 3163.1720 3168.6007 3173.6301 3176.5731 5.7274 4.9069 5.4564 5.4757 5.5732 8.0637 6.9288 5.1419 7.2434 5.6763 3.1562 3.3119 4.2200 7.8046 8.3510 3.7352 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