Gaussian 09 GINC-KIMIK2064 CBGUSER 000254365 EM64L-G09RevD.01 14-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 250.19069999999988 0 1 AuxInfo=1/0/N:18,14,19,20,15,9,16,17,10,13,5,11,12,6,7,8,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,20.1/rA:31O1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHH/rB:;;;;s2s5;s3s5;s2s4s7;s5;s6;s3;s4s11;s1s2;s9;s10s14;s11;s12;s13;s16;s17s19;s9;s10;s14;s15;s16;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18636.inp" -scrdir="/scratch/" chk=000254365.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 000254365 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 16 14 14 14 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 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 2 3 3 4 4 5 5 5 6 7 9 9 10 10 11 11 12 13 14 14 15 16 16 17 17 18 18 18 19 19 20 13 6 8 13 7 11 8 12 6 7 9 10 8 14 21 15 22 12 16 17 18 15 23 24 19 25 20 26 27 28 29 20 30 31 1.2106 1.448 1.4282 1.4443 1.3151 1.4002 1.3255 1.4016 1.4337 1.4583 1.3897 1.3914 1.4957 1.4016 1.0906 1.4017 1.0937 1.4315 1.4284 1.4277 1.4864 1.4002 1.0891 1.0916 1.3741 1.0921 1.3744 1.0909 1.1049 1.1011 1.1049 1.4245 1.0902 1.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 6 6 8 7 8 6 6 7 2 2 5 3 3 5 2 2 4 5 5 14 6 6 15 3 3 12 4 4 11 1 1 2 9 9 15 10 10 14 11 11 19 12 12 20 13 13 13 27 27 28 16 16 20 17 17 19 2 2 2 3 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 18 18 18 19 19 19 20 20 20 8 13 13 11 12 7 9 9 5 10 10 5 8 8 4 7 7 14 21 21 15 22 22 12 16 16 11 17 17 2 18 18 15 23 23 14 24 24 19 25 25 20 26 26 27 28 29 28 29 29 20 30 30 19 31 31 107.0881 124.7634 128.1485 116.0602 115.2204 107.6666 120.3801 131.9532 110.2231 128.6167 121.1601 131.7517 121.9813 106.267 128.3277 108.7551 122.9172 118.3505 120.2457 121.4038 117.5138 121.0606 121.4256 121.9421 118.6463 119.4116 121.8788 118.6099 119.5113 117.7198 125.4423 116.8378 120.9054 119.4655 119.6291 121.69 118.8517 119.4582 119.6867 118.3254 121.9879 119.5759 118.5088 121.9153 112.5004 110.7589 112.4978 107.9002 104.9673 107.8995 120.8339 120.5182 118.6479 120.9807 120.4343 118.5849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 13 13 6 6 13 13 6 6 8 8 11 11 7 7 12 12 8 8 7 7 9 9 6 6 9 9 6 6 7 7 2 2 5 5 3 3 5 5 5 5 21 21 6 6 22 22 3 3 16 16 3 3 12 12 4 4 11 11 1 1 1 2 2 2 9 9 23 23 11 11 25 25 12 12 26 26 16 16 30 30 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 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 6 6 6 6 8 8 8 8 13 13 13 13 7 7 11 11 8 8 12 12 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 14 14 14 14 15 15 15 15 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 18 18 15 15 15 15 19 19 19 19 20 20 20 20 20 20 20 20 5 10 5 10 4 7 4 7 1 18 1 18 5 8 12 16 2 7 11 17 2 10 2 10 3 8 3 8 14 21 14 21 15 22 15 22 2 4 2 4 15 23 15 23 14 24 14 24 4 17 4 17 19 25 19 25 20 26 20 26 27 28 29 27 28 29 10 24 10 24 20 30 20 30 19 31 19 31 17 31 17 31 -0.005 179.9933 -179.9842 0.0141 -179.9997 0.0042 -0.0214 179.9825 -0.0005 -179.9811 -179.9752 0.0442 -179.9966 0.0007 -0.0059 179.994 -179.998 -0.0024 -0.0029 179.9973 0.0037 -179.9947 179.9993 0.0008 179.9965 -0.001 0.0017 -179.9959 0.0053 179.9959 179.9996 -0.0098 179.9949 0.0001 -0.007 179.9982 -179.9999 0.0038 -0.002 -179.9984 -0.0051 179.9947 -179.9956 0.0042 0.0072 -179.9898 -179.998 0.005 0.0075 -179.9927 -179.9925 0.0073 179.9938 -0.0074 -0.0062 179.9926 179.9968 -0.0038 -0.003 179.9963 120.868 0.0181 -120.8291 -59.1532 179.997 59.1498 -0.0012 179.9957 179.9989 -0.0041 0.0008 179.9998 -179.998 0.001 -0.0025 179.9968 179.9982 -0.0025 0.0037 -179.9956 -179.9953 0.0054 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 182 186 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 31 31 31 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= 10153 NPrTT= 53103 LenC2= 9027 LenP2D= 29829. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 5.44D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00946 0.01035 0.01106 0.01166 0.01278 0.01453 0.01474 0.01633 0.01685 0.01695 0.01702 0.01755 0.01796 0.01949 0.01953 0.02073 0.02078 0.02086 0.02088 0.02096 0.02138 0.02147 0.02159 0.02161 0.02247 0.02311 0.07372 0.07626 0.14189 0.15559 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16030 0.16084 0.20013 0.21938 0.22000 0.22736 0.22794 0.24068 0.24491 0.24828 0.25000 0.25000 0.25000 0.25287 0.26247 0.28807 0.32837 0.33121 0.33146 0.33584 0.33790 0.34368 0.34580 0.34632 0.34711 0.34736 0.34763 0.34810 0.34952 0.35228 0.36124 0.37337 0.38080 0.39210 0.40369 0.40760 0.41745 0.42122 0.43791 0.43984 0.44566 0.45221 0.46393 0.47840 0.48291 0.49966 0.56922 0.59313 0.65449 0.90943 RFO step: Lambda=-3.66101947D-06. 1 2 3 0.00168871 0.00000549 0.00000000 0.00000385 0.00000171 0.00000171 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 2.38143 2.73453 2.69292 2.70767 2.53701 2.63463 2.51984 2.63943 2.70508 2.74482 2.66563 2.66438 2.76109 2.66477 2.06779 2.67493 2.05848 2.75275 2.69901 2.69641 2.86168 2.68403 2.06911 2.07062 2.64184 2.06795 2.64378 2.06814 2.08402 2.07874 2.08409 2.70527 2.06959 2.06988 1.87490 2.16831 2.23997 2.01079 2.00246 1.87462 2.11090 2.29767 1.90731 2.26454 2.11134 2.27221 2.13848 1.87249 2.22472 1.89546 2.16300 2.06672 2.09195 2.12452 2.04811 2.11147 2.12361 2.12601 2.07624 2.08094 2.12562 2.07536 2.08221 2.08592 2.13850 2.05876 2.09883 2.09549 2.08887 2.13048 2.06984 2.08287 2.09892 2.05381 2.13045 2.09701 2.05965 2.12653 1.94501 1.87416 1.94423 1.92873 1.84442 1.92826 2.10217 2.09451 2.08651 2.10513 2.09213 2.08592 0.00038 -3.14024 -3.14108 0.00148 3.14095 -0.00092 -0.00078 3.14054 0.00125 -3.13749 -3.14019 0.00425 3.14110 -0.00026 -0.00045 3.14140 3.14103 -0.00024 -0.00047 3.14141 0.00031 3.14103 -3.14030 0.00042 3.14094 -0.00086 -0.00178 3.13960 -0.00007 3.14118 -3.14040 0.00084 3.14001 -0.00149 -0.00052 3.14117 -3.14067 0.00066 0.00111 -3.14075 -0.00016 3.14153 -3.14140 0.00029 0.00029 -3.14132 -3.14140 0.00018 0.00086 -3.14102 -3.14099 0.00031 3.14122 -0.00012 -0.00012 -3.14146 3.14114 -0.00023 -0.00017 -3.14154 2.11813 0.00361 -2.10985 -1.02640 -3.14092 1.02880 0.00005 -3.14152 3.14155 -0.00003 -0.00021 3.14155 3.14111 -0.00030 -0.00016 3.14157 3.14120 -0.00026 0.00036 -3.14137 -3.14141 0.00005 -0.00043 -0.00008 0.00033 -0.00086 -0.00025 -0.00015 -0.00017 -0.00016 -0.00003 0.00013 -0.00015 -0.00028 0.00002 0.00009 -0.00002 0.00000 0.00008 -0.00007 0.00013 0.00010 -0.00014 -0.00015 -0.00001 -0.00003 -0.00029 0.00000 -0.00030 -0.00001 0.00004 0.00001 0.00004 0.00012 -0.00002 -0.00001 -0.00006 0.00007 0.00000 0.00003 -0.00005 0.00001 -0.00014 0.00014 0.00010 -0.00027 0.00017 0.00010 -0.00008 -0.00002 -0.00006 -0.00002 0.00008 0.00001 -0.00001 0.00000 -0.00001 -0.00011 0.00012 0.00003 0.00001 -0.00004 -0.00002 0.00002 -0.00001 0.00001 -0.00008 0.00007 0.00005 0.00000 -0.00005 -0.00009 0.00010 -0.00001 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00002 0.00018 0.00006 0.00010 -0.00014 -0.00009 -0.00012 0.00003 0.00000 -0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00004 -0.00004 0.00005 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00007 -0.00005 0.00001 0.00002 0.00004 0.00009 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 -0.00047 0.00000 0.00039 -0.00001 -0.00023 0.00007 0.00000 0.00013 0.00002 0.00012 -0.00020 -0.00022 0.00049 0.00000 -0.00006 -0.00007 0.00005 -0.00026 0.00017 0.00014 -0.00025 -0.00027 -0.00005 -0.00005 -0.00028 -0.00004 -0.00026 -0.00006 -0.00001 0.00001 0.00000 -0.00005 -0.00005 -0.00004 -0.00018 -0.00024 0.00042 0.00022 0.00025 0.00005 -0.00015 0.00010 0.00023 -0.00029 0.00006 0.00019 -0.00004 -0.00014 0.00028 0.00004 -0.00032 0.00005 -0.00001 -0.00004 0.00007 -0.00014 0.00006 -0.00007 0.00008 -0.00001 -0.00003 0.00009 -0.00006 -0.00026 -0.00008 0.00034 0.00007 0.00002 -0.00009 -0.00011 0.00017 -0.00006 0.00001 0.00009 -0.00009 0.00002 0.00004 -0.00006 0.00033 0.00035 0.00034 -0.00044 -0.00014 -0.00046 0.00001 0.00008 -0.00009 0.00003 0.00008 -0.00011 0.00003 0.00002 0.00001 0.00000 0.00000 -0.00005 0.00002 -0.00003 -0.00024 0.00020 -0.00026 0.00018 -0.00001 0.00001 0.00000 -0.00001 -0.00005 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00005 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00012 0.00024 0.00038 -0.00033 -0.00021 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 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2.38083 2.73435 2.69412 2.70482 2.53656 2.63424 2.51958 2.63905 2.70497 2.74526 2.66516 2.66359 2.76128 2.66496 2.06769 2.67488 2.05874 2.75258 2.69948 2.69677 2.86115 2.68351 2.06904 2.07050 2.64100 2.06792 2.64294 2.06808 2.08415 2.07874 2.08422 2.70549 2.06951 2.06980 1.87448 2.16876 2.23994 2.01100 2.00241 1.87462 2.11018 2.29839 1.90779 2.26330 2.11210 2.27273 2.13809 1.87237 2.22443 1.89552 2.16324 2.06682 2.09183 2.12453 2.04807 2.11058 2.12454 2.12612 2.07629 2.08077 2.12552 2.07552 2.08215 2.08600 2.13787 2.05929 2.09920 2.09556 2.08843 2.13001 2.07057 2.08261 2.09896 2.05409 2.13013 2.09704 2.05986 2.12628 1.94655 1.87444 1.94514 1.92750 1.84416 1.92695 2.10225 2.09454 2.08640 2.10520 2.09217 2.08582 -0.00014 -3.14060 -3.14084 0.00188 3.14128 -0.00020 -0.00125 3.14045 0.00627 -3.14149 -3.13424 0.00119 3.14141 -0.00031 -0.00042 3.14142 3.14152 -0.00020 -0.00053 3.14140 0.00042 3.14100 -3.14020 0.00038 3.14095 -0.00054 -0.00176 3.13995 -0.00007 3.14120 -3.14043 0.00084 3.13991 -0.00151 -0.00044 3.14132 -3.14103 0.00067 0.00046 -3.14102 -0.00015 3.14150 -3.14141 0.00023 0.00022 -3.14130 -3.14154 0.00012 0.00089 -3.14104 -3.14095 0.00031 3.14124 -0.00011 -0.00012 -3.14147 3.14109 -0.00027 -0.00018 -3.14154 2.11364 -0.00048 -2.11307 -1.02159 -3.13571 1.03488 0.00007 3.14159 -3.14157 -0.00005 -0.00021 3.14155 3.14113 -0.00029 -0.00014 3.14158 3.14120 -0.00026 0.00034 -3.14138 -3.14141 0.00005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000856 0.000106 0.009775 0.001689 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.404422e-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 R34 1 2 2 2 3 3 4 4 5 5 5 6 7 9 9 10 10 11 11 12 13 14 14 15 16 16 17 17 18 18 18 19 19 20 13 6 8 13 7 11 8 12 6 7 9 10 8 14 21 15 22 12 16 17 18 15 23 24 19 25 20 26 27 28 29 20 30 31 1.2602 1.4471 1.425 1.4328 1.3425 1.3942 1.3334 1.3967 1.4315 1.4525 1.4106 1.4099 1.4611 1.4101 1.0942 1.4155 1.0893 1.4567 1.4283 1.4269 1.5143 1.4203 1.0949 1.0957 1.398 1.0943 1.399 1.0944 1.1028 1.1 1.1029 1.4316 1.0952 1.0953 -DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0009|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 6 6 8 7 8 6 6 7 2 2 5 3 3 5 2 2 4 5 5 14 6 6 15 3 3 12 4 4 11 1 1 2 9 9 15 10 10 14 11 11 19 12 12 20 13 13 13 27 27 28 16 16 20 17 17 19 2 2 2 3 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 18 18 18 19 19 19 20 20 20 8 13 13 11 12 7 9 9 5 10 10 5 8 8 4 7 7 14 21 21 15 22 22 12 16 16 11 17 17 2 18 18 15 23 23 14 24 24 19 25 25 20 26 26 27 28 29 28 29 29 20 30 30 19 31 31 107.4236 124.2353 128.3411 115.2097 114.7327 107.4076 120.9458 131.6466 109.281 129.7484 120.9706 130.1881 122.5261 107.2859 127.4672 108.6019 123.9309 118.4142 119.86 121.7258 117.348 120.9782 121.6738 121.8114 118.9596 119.229 121.7892 118.9092 119.3017 119.5145 122.5271 117.9582 120.2541 120.0627 119.6832 122.0673 118.5932 119.3395 120.2593 117.6747 122.066 120.1496 118.0092 121.8412 111.4411 107.3812 111.3959 110.5081 105.6776 110.4811 120.4454 120.0066 119.548 120.6151 119.8704 119.5145 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 8 13 13 6 6 13 13 6 6 8 8 11 11 7 7 12 12 8 8 7 7 9 9 6 6 9 9 6 6 7 7 2 2 5 5 3 3 5 5 5 5 21 21 6 6 22 22 3 3 16 16 3 3 12 12 4 4 11 11 1 1 1 2 2 2 9 9 23 23 11 11 25 25 12 12 26 26 16 16 30 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 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 6 6 6 6 8 8 8 8 13 13 13 13 7 7 11 11 8 8 12 12 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 14 14 14 14 15 15 15 15 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 18 18 15 15 15 15 19 19 19 19 20 20 20 20 20 20 20 5 10 5 10 4 7 4 7 1 18 1 18 5 8 12 16 2 7 11 17 2 10 2 10 3 8 3 8 14 21 14 21 15 22 15 22 2 4 2 4 15 23 15 23 14 24 14 24 4 17 4 17 19 25 19 25 20 26 20 26 27 28 29 27 28 29 10 24 10 24 20 30 20 30 19 31 19 31 17 31 17 0.022 -179.9226 -179.9707 0.0847 179.9633 -0.0528 -0.0445 179.9395 0.0715 -179.7652 -179.9196 0.2437 179.9717 -0.0148 -0.0256 179.9892 179.9677 -0.014 -0.0269 179.9897 0.0175 179.9679 -179.926 0.0243 179.9626 -0.0493 -0.1022 179.8859 -0.004 179.9761 -179.9319 0.0482 179.9092 -0.0854 -0.0298 179.9756 -179.9471 0.0375 0.0637 -179.9517 -0.0093 179.9964 -179.989 0.0167 0.0165 -179.9843 -179.9889 0.0102 0.0494 -179.9673 -179.9654 0.0178 179.9788 -0.0066 -0.0068 -179.9922 179.9738 -0.0131 -0.0099 -179.9969 121.36 0.2069 -120.8858 -58.8086 -179.9617 58.9457 0.003 180.0039 -180.0027 -0.0018 -0.0122 179.9978 179.9726 -0.0174 -0.009 179.9987 179.9774 -0.0149 0.0204 -179.9872 -179.9895 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.19069999999988 AuxInfo=1/0/N:18,14,19,20,15,9,16,17,10,13,5,11,12,6,7,8,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,20.1/rA:31O1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHH/rB:;;;;s2s5;s3s5;s2s4s7;s5;s6;s3;s4s11;s1s2;s9;s10s14;s11;s12;s13;s16;s17s19;s9;s10;s14;s15;s16;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.275568 0.000000 5.893369 3.622191 0.000000 4.334652 2.478790 2.912524 0.000000 4.227822 2.363820 2.531859 3.633283 0.000000 2.835540 1.448027 3.630103 3.610320 1.433724 0.000000 4.623550 2.377025 1.315138 2.479632 1.458269 2.334761 0.000000 3.628609 1.428155 2.459727 1.325473 2.363366 2.313383 1.495673 0.000000 5.254832 3.673649 3.263483 4.973167 1.389688 2.449914 2.601415 3.737989 0.000000 2.834740 2.558808 4.912296 4.936767 2.460861 1.391364 3.660237 3.674148 2.856485 0.000000 6.350731 4.124817 1.400177 2.476491 3.730981 4.563545 2.303913 2.722451 4.631162 5.931326 0.000000 5.701306 3.686614 2.476019 1.401589 4.154945 4.556635 2.735508 2.303156 5.326922 5.942156 1.431530 0.000000 1.210573 1.444340 4.979763 3.143796 3.750697 2.562799 3.789468 2.583421 4.981006 3.141510 5.273707 4.526365 0.000000 5.231840 4.213233 4.633681 5.993714 2.397020 2.780358 3.815111 4.685634 1.401629 2.446931 5.974233 6.542575 5.282103 0.000000 4.211062 3.781226 5.293906 5.973166 2.780804 2.388014 4.213885 4.654783 2.437455 1.401712 6.508160 6.791840 4.530492 1.400208 0.000000 7.777002 5.552722 2.432812 3.765929 4.954115 5.925294 3.608245 4.149752 5.640379 7.268322 1.428431 2.469424 6.688401 7.032160 7.725222 0.000000 6.704869 4.902840 3.765255 2.432950 5.581610 5.913394 4.161830 3.610749 6.747290 7.284379 2.470065 1.427721 5.496273 7.970287 8.193358 2.836293 0.000000 2.400333 2.496765 5.437163 2.898560 4.835978 3.870288 4.463566 3.004434 6.168996 4.613310 5.342547 4.259879 1.486365 6.645731 5.989835 6.664189 4.878776 0.000000 8.486419 6.370777 3.687574 4.213779 6.143830 6.965615 4.727108 4.943135 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0.75550 0.54208 0.91569 0.95266 0.76032 0.02570 0.18482 0.22932 1.17414 0.81426 0.72634 0.71906 0.92154 0.90220 0.93840 0.16229 0.18892 0.22825 1.17439 0.81412 0.75676 0.52374 0.94807 0.91902 0.75429 0.10074 -0.00929 0.24058 1.17439 0.81411 0.75758 0.52106 0.94885 0.91940 0.75020 0.10842 -0.01591 0.23849 0.51438 0.21622 0.50534 0.18426 0.51811 0.24702 0.51683 0.24827 0.51289 0.21971 0.51395 0.22397 0.49982 0.23708 0.50587 0.24398 0.49983 0.23712 0.51749 0.24426 0.51739 0.24504 -2.0562 0.4377 0.0417 2.1026 -100.2542 -108.7230 -118.4194 9.9969 0.6366 0.5080 8.8780 0.4092 -9.2872 9.9969 0.6366 0.5080 -68.1614 11.3587 24.3251 -17.5480 52.3545 11.0621 1.5297 -7.1807 9.6136 -2.3746 -4676.2620 -2012.3142 -143.0579 144.3133 25.8485 97.1537 -52.5496 18.1056 -64.9370 -1233.0605 -1024.5317 -400.8837 -18.2818 15.7269 -17.0089 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.19069999999988 AuxInfo=1/0/N:18,14,19,20,15,9,16,17,10,13,5,11,12,6,7,8,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,20.1/rA:31O1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHH/rB:;;;;s2s5;s3s5;s2s4s7;s5;s6;s3;s4s11;s1s2;s9;s10s14;s11;s12;s13;s16;s17s19;s9;s10;s14;s15;s16;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.328134 0.000000 5.945709 3.622094 0.000000 4.372165 2.473980 2.927391 0.000000 4.259299 2.347555 2.535512 3.629080 0.000000 2.869497 1.447051 3.642213 3.615913 1.431466 0.000000 4.643572 2.343909 1.342529 2.467376 1.452497 2.324413 0.000000 3.678764 1.425032 2.458991 1.333439 2.346442 2.315080 1.461107 0.000000 5.311662 3.684499 3.256340 4.983823 1.410592 2.472961 2.612014 3.738142 0.000000 2.874168 2.586696 4.936140 4.963725 2.472690 1.409932 3.667372 3.697815 2.882380 0.000000 6.400461 4.121983 1.394184 2.493276 3.725523 4.570076 2.310973 2.722130 4.619421 5.953066 0.000000 5.735487 3.675963 2.491340 1.396725 4.151979 4.560418 2.733969 2.299423 5.331852 5.965326 1.456692 0.000000 1.260197 1.432838 4.968853 3.125707 3.722925 2.545570 3.744494 2.572356 4.982728 3.156291 5.262531 4.502895 0.000000 5.302993 4.245834 4.638255 6.021607 2.423068 2.817719 3.832984 4.704693 1.410133 2.481089 5.976087 6.562104 5.309108 0.000000 4.265473 3.811747 5.308422 6.001333 2.796999 2.413559 4.225109 4.676055 2.454390 1.415510 6.520794 6.814101 4.555172 1.420330 0.000000 7.826003 5.549904 2.431450 3.778088 4.955139 5.934466 3.624297 4.148985 5.630518 7.291643 1.428252 2.488715 6.676155 7.032923 7.738657 0.000000 6.739354 4.896233 3.775197 2.431813 5.577962 5.918095 4.159567 3.611846 6.750171 7.309375 2.488460 1.426881 5.479538 7.988957 8.216810 2.852437 0.000000 2.435891 2.526018 5.464880 2.905247 4.849724 3.894100 4.459491 3.034790 6.208998 4.660394 5.366508 4.259317 1.514338 6.708294 6.047148 6.683151 4.876445 0.000000 8.553227 6.389287 3.711579 4.241234 6.167553 6.997392 4.761811 4.965027 6.959280 8.391578 2.450844 2.844741 7.335715 8.349049 8.964541 1.398001 2.458978 7.060552 0.000000 8.074675 6.114260 4.237063 3.712606 6.428003 6.989507 4.975508 4.748596 7.441503 8.398446 2.843116 2.449189 6.819104 8.769259 9.174778 2.456014 1.399026 6.273650 1.431565 0.000000 6.328632 4.520048 3.098359 5.391151 2.173495 3.461501 2.923808 4.277131 1.094229 3.976462 4.488660 5.462470 5.890374 2.192854 3.457090 5.262059 6.829860 7.007496 6.645398 7.325561 0.000000 2.246908 2.901382 5.821993 5.375306 3.464159 2.180714 4.503654 4.229672 3.971681 1.089301 6.715523 6.528483 2.945070 3.472162 2.193061 8.100089 7.793009 4.437182 9.113750 8.977510 5.065753 0.000000 6.326747 5.339949 5.403189 7.048212 3.421220 3.912412 4.765131 5.746686 2.175834 3.462943 6.781702 7.496319 6.392503 1.094926 2.180926 7.719385 8.918534 7.801387 9.077459 9.612407 2.534095 4.365672 0.000000 4.751569 4.731157 6.399464 7.020647 3.892674 3.405807 5.318933 5.708088 3.440871 2.165379 7.616405 7.884931 5.272899 2.177857 1.095723 8.830532 9.278739 6.786718 10.060226 10.259875 4.358358 2.512127 2.499432 0.000000 8.439861 6.118795 2.623570 4.652909 5.104288 6.265734 3.954574 4.786901 5.510603 7.546527 2.165468 3.468433 7.357992 6.917279 7.797893 1.094311 3.946441 7.531746 2.185476 3.462052 4.943447 8.445533 7.470084 8.868205 0.000000 6.584148 5.043702 4.653370 2.628579 6.141047 6.244466 4.800938 3.949154 7.411892 7.583071 3.470518 2.168044 5.339320 8.562656 8.625048 3.946660 1.094412 4.458732 3.463028 2.184156 7.615979 7.925046 9.547605 9.649109 5.040479 0.000000 3.170527 2.830879 5.279038 2.612708 4.992583 4.218673 4.414686 2.997587 6.370811 5.120933 5.031425 3.853205 2.174942 6.993398 6.456126 6.278902 4.349082 1.102818 6.564699 5.726413 7.083922 5.012638 8.080624 7.254161 7.168321 3.897481 0.000000 2.520585 3.418303 6.552481 3.990324 5.765541 4.663213 5.507193 4.108179 7.075848 5.187702 6.462602 5.322440 2.120968 7.425931 6.602578 7.767001 5.830700 1.100021 8.091871 7.228594 7.938349 4.742581 8.505325 7.214816 8.628068 5.289906 1.810045 0.000000 3.167610 2.831137 5.283443 2.621082 4.992097 4.216603 4.417394 3.001605 6.368892 5.116245 5.038288 3.861760 2.174405 6.989356 6.450872 6.286452 4.359115 1.102853 6.573551 5.736164 7.082809 5.007030 8.076137 7.247777 7.175025 3.908341 1.757786 1.809778 0.000000 9.644051 7.463704 4.593669 5.336137 7.106144 8.014579 5.738987 6.038675 7.787085 9.396056 3.444676 3.939795 8.429523 9.192483 9.896379 2.164532 3.443283 8.144567 1.095182 2.189785 7.362040 10.152204 9.852362 10.989689 2.526753 4.362190 7.631129 9.166989 7.640044 0.000000 8.891316 7.048372 5.332147 4.593631 7.500474 8.002865 6.048972 5.725515 8.533829 9.407190 3.938340 3.442447 7.631161 9.855310 10.229157 3.440765 2.164119 6.923304 2.189543 1.095331 8.418679 9.937364 10.705846 11.309220 4.362590 2.522000 6.337487 7.799865 6.347581 2.511265 0.000000 0.6364216 0.2501778 0.1797825 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= 215 215 215 215 215 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 10153 NPrTT= 53103 LenC2= 9018 LenP2D= 29776. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 5.77D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 215 215 215 215 215 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -854.355386502618 -854.161629238321 0.193757264297 -854.609796883817 -0.448167645496 -854.676400022063 -0.066603138246 -854.686079000504 -0.009678978441 -854.690298180928 -0.004219180424 -854.690741565263 -0.000443384335 -854.690765607321 -0.000024042059 -854.690773640654 -0.000008033333 -854.690787762041 -0.000014121387 -854.690787572416 0.000000189625 -854.690788106410 -0.000000533993 -854.690788261288 -0.000000154878 -854.690788283856 -0.000000022568 -854.690788284681 -0.000000000824 -854.690788284724 -0.000000000043 -854.690788284785 -0.000000000061 -854.690788285 17 8.511500419013e+02 -4.803200285060e+03 1.690299736749e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081681. IVT= 169128 IEndB= 169128 NGot= 402653184 MDV= 96116176 LenX= 96116176 LenY= 96066451 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.08952759e-01 1.72200420e-01 1.63958235e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 7 7 7 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 0.068054667 -0.020681600 -0.001772819 -0.013530710 0.007226384 0.000583852 -0.017035640 0.012676341 0.000930323 -0.002953509 -0.003862646 -0.000218219 -0.010853502 -0.015272393 -0.000851754 -0.013447296 -0.005585505 -0.000228617 0.020043589 -0.029148756 -0.001949424 0.005362692 0.016112473 0.000928816 -0.000450689 0.011759053 0.000722461 0.011596705 -0.012985194 -0.000907334 0.002927824 0.014215511 0.000889353 0.003188166 -0.013138159 -0.000871691 -0.051915548 0.027334290 0.002043950 0.001339336 0.013278216 0.000808094 0.010532283 -0.001076157 -0.000157735 0.015897580 0.008148801 0.000402214 0.015855663 -0.008556771 -0.000663191 -0.016163205 -0.017008209 -0.000944499 -0.017066273 -0.003853346 -0.000099260 -0.017123808 0.005164385 0.000435242 -0.001422253 0.001937209 0.000135984 -0.001754484 0.002882997 0.000194246 0.002224425 0.003551836 0.000213668 0.002653256 0.000095682 -0.000010613 0.001418910 0.001216123 0.000053883 0.001095233 -0.002143183 -0.000136020 0.000628772 0.002799018 -0.000811917 0.005334259 0.002012158 0.000088058 0.000678605 0.002668466 0.001138513 -0.002591526 0.002483883 0.000178759 -0.002523521 -0.002250907 -0.000124323 0.068054667 0.012445510 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -854.698932732535 -854.698986087324 -0.000053354790 -854.698956088711 0.000029998614 -854.698993790840 -0.000037702129 -854.699003641271 -0.000009850431 -854.699003437322 0.000000203948 -854.699004016251 -0.000000578929 -854.699004109389 -0.000000093138 -854.699004142363 -0.000000032974 -854.699004143544 -0.000000001181 -854.699004143715 -0.000000000171 -854.699004143735 -0.000000000020 -854.699004144 12 8.505835052605e+02 -4.789459959593e+03 1.683729495957e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081681. IVT= 169128 IEndB= 169128 NGot= 402653184 MDV= 96116176 LenX= 96116176 LenY= 96066451 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13252 0.85917 0.97439 0.86498 1.06317 1.31730 0.99580 0.22111 0.43559 0.37607 1.15922 0.83093 0.82453 0.76070 0.96244 0.98028 1.13693 0.10199 0.09650 0.42803 1.15979 0.83021 0.89006 0.77397 0.92521 1.16029 0.82212 -0.14787 0.27325 0.26563 1.15971 0.83024 0.88069 0.78557 0.92112 1.16144 0.85033 -0.14032 0.25381 0.28704 1.17426 0.81377 0.74882 0.46883 0.90101 0.92776 0.81365 -0.10179 -0.16313 0.22068 1.17436 0.81381 0.75949 0.36119 0.92927 0.82923 0.81719 -0.11088 -0.05271 0.21392 1.17431 0.81377 0.76439 0.40770 0.92283 0.88858 0.79301 -0.08407 0.25188 0.22580 1.17430 0.81396 0.76725 0.30191 0.85016 0.91143 0.81579 -0.05190 0.20421 0.20374 1.17437 0.81403 0.75319 0.56249 0.93014 0.93631 0.74703 0.09912 0.14723 0.22136 1.17435 0.81404 0.75227 0.55244 0.90603 0.96006 0.75944 0.07355 0.09676 0.22741 1.17436 0.81392 0.76474 0.39217 0.89268 0.90065 0.79240 -0.05906 0.04510 0.22214 1.17436 0.81391 0.76564 0.37543 0.89330 0.89724 0.79201 -0.10808 0.06181 0.21849 1.17462 0.81407 0.79968 0.26340 0.89229 0.84735 0.71409 0.03077 0.10789 0.15371 1.17440 0.81415 0.75395 0.53408 0.91495 0.93274 0.75956 0.00628 0.10449 0.24797 1.17443 0.81411 0.75696 0.54733 0.94444 0.90902 0.74118 0.13233 -0.05285 0.24316 1.17439 0.81401 0.75590 0.55901 0.91211 0.94998 0.74968 0.01344 0.18069 0.22821 1.17439 0.81402 0.75497 0.55682 0.90952 0.94887 0.75640 0.01974 0.18051 0.23272 1.17417 0.81426 0.72806 0.71795 0.91791 0.89165 0.93719 0.15884 0.18566 0.22274 1.17442 0.81414 0.75681 0.53673 0.94009 0.91394 0.74831 0.10198 -0.00484 0.24358 1.17443 0.81414 0.75754 0.53417 0.94130 0.91353 0.74478 0.10996 -0.01201 0.24197 0.51252 0.22026 0.50656 0.18124 0.51506 0.25203 0.51477 0.25384 0.51170 0.22285 0.51227 0.22783 0.50142 0.24023 0.50607 0.24525 0.50145 0.24061 0.51481 0.24897 0.51486 0.24945 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O N N N 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 -0.240110 -0.281561 0.047341 0.010366 0.196146 0.265140 -0.158191 0.009128 -0.385274 -0.316349 0.060897 0.115906 0.202137 -0.242586 -0.210115 -0.337426 -0.347968 -0.748441 -0.225170 -0.219810 0.267216 0.312199 0.232903 0.231388 0.265450 0.259895 0.258357 0.248679 0.257937 0.236221 0.235695 0.00000 -9.41611314e-01 3.35907142e-01 2.33439279e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3933 0.8538 0.0593 2.5418 -99.7979 -110.0342 -118.9162 11.0210 0.6875 0.4350 9.7849 -0.4514 -9.3334 11.0210 0.6875 0.4350 -72.3924 19.4960 24.2859 -20.5335 56.8005 11.1366 1.2600 -6.8086 10.0075 -2.6289 -4677.1483 -2060.3185 -144.2436 159.2315 26.3529 110.8034 -54.6461 18.5355 -65.9323 -1244.5836 -1035.3158 -407.7290 -18.4961 16.2847 -15.7269 0 -854.6990041 9.977E-9 2.076E-4 7.2748032,-0.3356229,-6.9391803,8.193868,0.5111533,0.3234132 C01 [X(C16H11N3O1)] -0.9416113 0.3359071 0.0233439 @ -0.000429104 0.000050522 0.000106234 0.000786850 -0.001006292 -0.000022151 0.000031757 -0.000286107 -0.000019137 0.000045589 0.000112160 0.000012182 0.000038043 0.000155233 0.000010854 0.000135214 0.000251535 0.000024595 -0.000228512 0.000197190 0.000002237 -0.000529788 0.000102770 0.000046857 -0.000059514 -0.000160900 -0.000006839 -0.000244722 -0.000003546 0.000003507 0.000263992 -0.000061963 -0.000002604 0.000200304 0.000027828 -0.000007567 0.000028294 0.000664986 -0.000245811 0.000093858 -0.000158253 -0.000007600 0.000028025 0.000105150 0.000011151 -0.000339317 -0.000071954 -0.000001475 -0.000316399 0.000107141 0.000007640 0.000280241 0.000389796 0.000144009 0.000256382 0.000271765 0.000015703 0.000236877 -0.000287997 -0.000020468 0.000006447 -0.000017171 0.000002484 -0.000053768 -0.000122438 -0.000011139 0.000016203 -0.000020946 0.000000516 -0.000029393 0.000053010 0.000004730 -0.000030666 -0.000000013 0.000002277 -0.000023087 0.000007418 -0.000001831 -0.000064900 -0.000136685 -0.000000123 -0.000080031 -0.000049529 -0.000005696 -0.000034762 -0.000111277 -0.000041634 0.000008113 -0.000016412 -0.000000859 0.000007773 0.000014978 -0.000000041 250.19069999999988 AuxInfo=1/0/N:18,14,19,20,15,9,16,17,10,13,5,11,12,6,7,8,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,20.1/rA:31O1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHH/rB:;;;;s2s5;s3s5;s2s4s7;s5;s6;s3;s4s11;s1s2;s9;s10s14;s11;s12;s13;s16;s17s19;s9;s10;s14;s15;s16;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000254365 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C16H11N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.19069999999988 0 1 AuxInfo=1/0/N:18,14,19,20,15,9,16,17,10,13,5,11,12,6,7,8,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,20.1/rA:31O1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHH/rB:;;;;s2s5;s3s5;s2s4s7;s5;s6;s3;s4s11;s1s2;s9;s10s14;s11;s12;s13;s16;s17s19;s9;s10;s14;s15;s16;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19095.inp" -scrdir="/scratch/" chk=000254365-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 000254365 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 16 14 14 14 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 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 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 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| 0.001033 0.000211 0.010794 0.003208 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.449510e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1400.4479544053 222 524 222 68 68 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.19069999999988 AuxInfo=1/0/N:18,14,19,20,15,9,16,17,10,13,5,11,12,6,7,8,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,20.1/rA:31O1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHH/rB:;;;;s2s5;s3s5;s2s4s7;s5;s6;s3;s4s11;s1s2;s9;s10s14;s11;s12;s13;s16;s17s19;s9;s10;s14;s15;s16;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.328135 0.000000 5.945709 3.622093 0.000000 4.372166 2.473981 2.927390 0.000000 4.259299 2.347554 2.535511 3.629079 0.000000 2.869497 1.447051 3.642213 3.615914 1.431466 0.000000 4.643573 2.343909 1.342528 2.467377 1.452496 2.324413 0.000000 3.678764 1.425031 2.458991 1.333440 2.346442 2.315080 1.461108 0.000000 5.311662 3.684499 3.256340 4.983823 1.410593 2.472961 2.612014 3.738142 0.000000 2.874168 2.586696 4.936140 4.963726 2.472690 1.409931 3.667372 3.697814 2.882380 0.000000 6.400461 4.121983 1.394184 2.493277 3.725522 4.570077 2.310973 2.722131 4.619421 5.953066 0.000000 5.735487 3.675962 2.491339 1.396725 4.151979 4.560418 2.733968 2.299423 5.331852 5.965325 1.456692 0.000000 1.260197 1.432838 4.968852 3.125708 3.722924 2.545570 3.744494 2.572356 4.982728 3.156291 5.262532 4.502895 0.000000 5.302993 4.245833 4.638255 6.021607 2.423069 2.817719 3.832984 4.704693 1.410133 2.481088 5.976087 6.562104 5.309107 0.000000 4.265473 3.811746 5.308421 6.001334 2.796999 2.413559 4.225109 4.676055 2.454390 1.415510 6.520794 6.814100 4.555172 1.420329 0.000000 7.826004 5.549903 2.431451 3.778088 4.955139 5.934466 3.624297 4.148986 5.630517 7.291643 1.428252 2.488715 6.676155 7.032923 7.738657 0.000000 6.739353 4.896232 3.775196 2.431812 5.577961 5.918095 4.159567 3.611846 6.750171 7.309374 2.488461 1.426881 5.479538 7.988957 8.216809 2.852437 0.000000 2.435891 2.526018 5.464880 2.905247 4.849724 3.894100 4.459492 3.034789 6.208998 4.660394 5.366509 4.259318 1.514338 6.708294 6.047148 6.683151 4.876444 0.000000 8.553227 6.389287 3.711579 4.241233 6.167553 6.997392 4.761811 4.965028 6.959280 8.391578 2.450844 2.844741 7.335716 8.349049 8.964541 1.398001 2.458979 7.060552 0.000000 8.074675 6.114260 4.237063 3.712606 6.428003 6.989507 4.975508 4.748597 7.441503 8.398446 2.843116 2.449189 6.819104 8.769259 9.174778 2.456014 1.399026 6.273650 1.431566 0.000000 6.328632 4.520048 3.098360 5.391151 2.173496 3.461501 2.923808 4.277132 1.094229 3.976461 4.488660 5.462470 5.890374 2.192854 3.457089 5.262059 6.829860 7.007496 6.645398 7.325562 0.000000 2.246908 2.901383 5.821993 5.375306 3.464160 2.180714 4.503655 4.229672 3.971682 1.089302 6.715524 6.528483 2.945070 3.472162 2.193061 8.100089 7.793009 4.437182 9.113750 8.977511 5.065753 0.000000 6.326747 5.339949 5.403188 7.048213 3.421220 3.912412 4.765131 5.746686 2.175834 3.462943 6.781702 7.496318 6.392503 1.094926 2.180926 7.719384 8.918534 7.801387 9.077459 9.612407 2.534094 4.365672 0.000000 4.751568 4.731157 6.399463 7.020646 3.892674 3.405807 5.318932 5.708088 3.440871 2.165378 7.616404 7.884930 5.272898 2.177857 1.095723 8.830532 9.278738 6.786718 10.060226 10.259875 4.358358 2.512127 2.499432 0.000000 8.439862 6.118795 2.623570 4.652909 5.104288 6.265734 3.954573 4.786902 5.510603 7.546527 2.165468 3.468433 7.357992 6.917278 7.797892 1.094311 3.946441 7.531746 2.185476 3.462053 4.943447 8.445533 7.470083 8.868205 0.000000 6.584148 5.043702 4.653370 2.628579 6.141046 6.244466 4.800938 3.949154 7.411893 7.583071 3.470518 2.168045 5.339320 8.562656 8.625047 3.946660 1.094411 4.458733 3.463028 2.184156 7.615980 7.925046 9.547605 9.649108 5.040479 0.000000 3.170527 2.830879 5.279037 2.612708 4.992582 4.218673 4.414686 2.997587 6.370810 5.120933 5.031425 3.853205 2.174942 6.993397 6.456125 6.278903 4.349081 1.102818 6.564699 5.726413 7.083922 5.012638 8.080624 7.254160 7.168321 3.897482 0.000000 2.520585 3.418304 6.552480 3.990324 5.765541 4.663214 5.507193 4.108179 7.075849 5.187702 6.462602 5.322440 2.120969 7.425931 6.602578 7.767001 5.830699 1.100021 8.091871 7.228594 7.938349 4.742581 8.505325 7.214815 8.628068 5.289906 1.810045 0.000000 3.167610 2.831137 5.283443 2.621082 4.992096 4.216604 4.417394 3.001604 6.368892 5.116245 5.038288 3.861760 2.174405 6.989356 6.450872 6.286452 4.359115 1.102853 6.573551 5.736164 7.082809 5.007030 8.076137 7.247776 7.175025 3.908341 1.757786 1.809778 0.000000 9.644052 7.463704 4.593669 5.336136 7.106144 8.014579 5.738987 6.038675 7.787085 9.396056 3.444676 3.939796 8.429523 9.192483 9.896379 2.164532 3.443283 8.144567 1.095182 2.189785 7.362041 10.152205 9.852362 10.989688 2.526754 4.362190 7.631129 9.166989 7.640044 0.000000 8.891316 7.048372 5.332147 4.593631 7.500473 8.002865 6.048972 5.725516 8.533829 9.407190 3.938340 3.442447 7.631161 9.855309 10.229157 3.440765 2.164120 6.923304 2.189543 1.095331 8.418679 9.937364 10.705846 11.309219 4.362590 2.522000 6.337488 7.799865 6.347581 2.511265 0.000000 C16H11N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.19069999999988 AuxInfo=1/0/N:18,14,19,20,15,9,16,17,10,13,5,11,12,6,7,8,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,20.1/rA:31O1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHH/rB:;;;;s2s5;s3s5;s2s4s7;s5;s6;s3;s4s11;s1s2;s9;s10s14;s11;s12;s13;s16;s17s19;s9;s10;s14;s15;s16;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6364216 0.2501778 0.1797825 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= 10153 NPrTT= 53103 LenC2= 9018 LenP2D= 29776. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 5.77D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 214 215 215 215 215 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -854.371547074612 -854.120998976003 0.250548098609 -854.608505460152 -0.487506484149 -854.683125982600 -0.074620522448 -854.691594200413 -0.008468217814 -854.698256303744 -0.006662103331 -854.698910740467 -0.000654436722 -854.698946766857 -0.000036026390 -854.698958010096 -0.000011243239 -854.698995741840 -0.000037731744 -854.698994881881 0.000000859959 -854.698996173314 -0.000001291432 -854.698996161386 0.000000011928 -854.698996222639 -0.000000061253 -854.698996224415 -0.000000001777 -854.698996224451 -0.000000000036 -854.698996224477 -0.000000000025 -854.698996224488 -0.000000000011 -854.698996224 18 8.505835532022e+02 -4.789460097513e+03 1.683729593681e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082045. IVT= 169492 IEndB= 169492 NGot= 402653184 MDV= 96115812 LenX= 96115812 LenY= 96066087 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= 24753 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311921915. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.09D-14 1.04D-09 XBig12= 1.26D+03 2.50D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.09D-14 1.04D-09 XBig12= 1.88D+02 2.22D+00. 93 vectors produced by pass 2 Test12= 1.09D-14 1.04D-09 XBig12= 1.13D+00 1.35D-01. 93 vectors produced by pass 3 Test12= 1.09D-14 1.04D-09 XBig12= 6.22D-04 2.28D-03. 82 vectors produced by pass 4 Test12= 1.09D-14 1.04D-09 XBig12= 1.46D-07 2.84D-05. 17 vectors produced by pass 5 Test12= 1.09D-14 1.04D-09 XBig12= 1.44D-11 5.07D-07. 2 vectors produced by pass 6 Test12= 1.09D-14 1.04D-09 XBig12= 2.77D-15 5.47D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 473 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 366.691 -9.411 215.858 0.002 0.010 76.593 771.857 3.747 463.811 -0.041 0.010 119.851 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2277.100S 2018-02-14T10:01:53.000+01:00 -18.76067 -14.07902 -14.02944 -14.02582 -10.02871 -10.00025 -9.96673 -9.96666 -9.96389 -9.96012 -9.93013 -9.92678 -9.92548 -9.92250 -9.92228 -9.92153 -9.92115 -9.91767 -9.91682 -9.90248 -0.97913 -0.93626 -0.89150 -0.85598 -0.78864 -0.78571 -0.73375 -0.70450 -0.69546 -0.68191 -0.66975 -0.64045 -0.60036 -0.58338 -0.55768 -0.54857 -0.53242 -0.50846 -0.49659 -0.46689 -0.45474 -0.44076 -0.43984 -0.43429 -0.41661 -0.40702 -0.39977 -0.39877 -0.39623 -0.38957 -0.37302 -0.36916 -0.35908 -0.33932 -0.33776 -0.33693 -0.33027 -0.32615 -0.31765 -0.31732 -0.28778 -0.26637 -0.25971 -0.23901 -0.22605 -0.22214 -0.21314 -0.21260 -0.11604 -0.08223 -0.05794 -0.04269 -0.03326 -0.01508 0.03984 0.07846 0.08362 0.09655 0.10002 0.11389 0.11868 0.11899 0.12194 0.12563 0.13153 0.13464 0.13767 0.14326 0.15891 0.16049 0.17479 0.17758 0.18542 0.19436 0.20130 0.21345 0.22237 0.22456 0.22916 0.23921 0.24202 0.24990 0.25364 0.25654 0.26178 0.27030 0.27627 0.28874 0.28971 0.29287 0.30359 0.31655 0.32021 0.32046 0.32766 0.33009 0.33145 0.34251 0.34803 0.35229 0.35306 0.35822 0.35895 0.36989 0.37295 0.37654 0.38455 0.39425 0.39437 0.39936 0.40592 0.41403 0.41729 0.42675 0.43217 0.43552 0.44126 0.45483 0.46356 0.47779 0.48373 0.49575 0.50787 0.51505 0.54123 0.54338 0.56603 0.59035 0.59404 0.59718 0.59890 0.60395 0.60792 0.62895 0.63406 0.64644 0.66141 0.67785 0.69101 0.69469 0.70889 0.73071 0.74979 0.76421 0.77216 0.78250 0.80597 0.81893 0.87299 0.89126 0.90436 0.91052 0.92481 0.94670 0.96349 0.96439 0.97847 0.98931 1.01176 1.01816 1.03966 1.06464 1.08445 1.10119 1.12196 1.12665 1.13868 1.14125 1.15166 1.17634 1.19632 1.21516 1.24265 1.27809 1.31442 1.36706 1.45679 1.46098 1.47710 1.50373 1.53692 1.65217 22.25728 22.36279 22.40070 22.50145 22.53420 22.55496 22.56054 22.57988 22.61881 22.63445 22.63981 22.65516 22.67061 22.72686 22.75176 22.78414 31.50279 31.54734 31.56412 41.52802 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O N N N 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 -0.240130 -0.281624 0.047357 0.010384 0.196147 0.265118 -0.158183 0.009130 -0.385245 -0.316385 0.060870 0.115873 0.202207 -0.242567 -0.210134 -0.337411 -0.347952 -0.748460 -0.225174 -0.219795 0.267211 0.312205 0.232897 0.231397 0.265454 0.259895 0.258361 0.248685 0.257942 0.236229 0.235695 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O N N N C C C C C C C C C C C C C C C C -0.240130 -0.281624 0.047357 0.010384 0.196147 0.265118 -0.158183 0.009130 -0.118034 -0.004179 0.060870 0.115873 0.202207 -0.009670 0.021263 -0.071957 -0.088057 0.016529 0.011055 0.015900 0.00000 -9.45222142e-01 -3.26433494e-01 4.50430911e-03 3.66690845e+02 -9.41064632e+00 2.15858042e+02 1.62594398e-03 1.04127808e-02 7.65925845e+01 -3.7673 -0.0007 -0.0004 0.0005 5.2787 6.4099 52.1388 66.6792 75.8209 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 52.1298 66.6609 75.8202 116.6876 144.5816 161.2668 175.5483 201.0745 234.9326 313.1651 331.1132 335.2180 362.8501 364.3478 411.3381 427.2922 467.3352 488.5205 539.4890 545.1984 552.6893 565.0855 585.6109 595.1153 604.4455 620.1412 678.9015 705.4974 734.0309 760.9006 769.2727 774.7312 781.7623 818.0649 862.2606 885.4448 896.0806 908.0525 930.1071 969.7265 971.1750 996.7099 1000.7220 1006.6076 1009.6371 1013.6882 1038.0488 1047.4122 1103.9210 1116.1821 1156.1945 1164.7608 1181.7519 1202.6126 1223.6161 1240.9203 1261.7560 1284.9165 1317.0632 1338.6183 1388.1057 1390.5235 1394.3724 1404.7620 1428.8034 1445.2467 1447.7332 1458.2574 1474.3760 1505.3746 1550.6730 1553.1844 1591.2124 1611.7968 1619.1116 1633.1172 3011.7798 3099.1052 3136.5047 3137.4961 3138.7546 3149.5287 3154.0553 3163.1861 3171.3769 3173.7840 3216.1956 3.7370 5.8100 5.2871 4.3471 5.1228 1.0381 5.7656 5.3372 5.8450 4.3295 4.7648 8.4076 4.1005 5.6930 6.6752 4.5753 4.9633 3.3818 7.0723 3.3536 6.5009 3.6620 6.0651 6.7228 3.5996 8.1153 6.1745 7.2744 4.1011 5.9115 1.9018 1.3785 2.1182 4.0932 6.5360 1.6679 1.4173 5.0184 7.7678 1.3605 1.3833 1.3269 1.3158 2.2529 3.1066 2.1021 1.6956 2.7971 1.8872 1.6791 1.3068 1.2290 2.6790 2.6181 2.2299 2.4354 3.1074 2.8218 2.3909 2.8642 1.3698 3.8675 6.7446 3.5984 1.1078 2.5762 1.0457 2.8926 3.2778 5.1552 7.7986 10.6882 7.2343 7.1898 8.0096 7.9941 1.0360 1.0959 1.0859 1.0867 1.1029 1.0894 1.0920 1.0957 1.0990 1.1006 1.0949 0.0060 0.0152 0.0179 0.0349 0.0631 0.0159 0.1047 0.1271 0.1901 0.2502 0.3078 0.5566 0.3181 0.4453 0.6654 0.4922 0.6387 0.4755 1.2128 0.5873 1.1700 0.6890 1.2255 1.4028 0.7749 1.8388 1.6767 2.1332 1.3019 2.0165 0.6631 0.4875 0.7627 1.6139 2.8631 0.7704 0.6705 2.4380 3.9593 0.7538 0.7687 0.7767 0.7764 1.3450 1.8658 1.2727 1.0765 1.8080 1.3550 1.2325 1.0293 0.9824 2.2043 2.2309 1.9671 2.2095 2.9147 2.7449 2.4436 3.0239 1.5550 4.4059 7.7262 4.1837 1.3325 3.1704 1.2913 3.6242 4.1981 6.8832 11.0486 15.1916 10.7920 11.0050 12.3712 12.5618 5.5365 6.2017 6.2938 6.3027 6.4016 6.3670 6.4004 6.4593 6.5123 6.5319 6.6728 1.8959 3.3951 3.2743 0.3089 0.0402 0.0937 0.5713 5.0428 0.3201 9.1416 0.0392 0.6227 4.2278 0.4226 1.0538 0.3943 18.0984 7.6098 3.4932 0.0353 2.1387 0.3108 25.6966 13.5312 0.5855 1.1911 5.4210 1.0355 2.4492 7.4245 79.0798 30.6835 73.7989 6.7416 0.1178 0.0006 0.8126 7.8491 0.4178 1.3251 6.9034 0.0003 1.2472 35.9039 4.1027 21.7002 7.5781 7.6167 13.1931 7.1822 18.9670 1.3869 59.8249 72.9944 22.6786 21.1112 21.4746 253.4154 56.9729 290.4022 27.5080 54.6226 30.0329 28.2132 49.7257 70.9490 19.1712 32.9684 19.8297 7.5092 10.3497 4.5110 11.6439 35.8105 141.9280 85.9500 1.8225 4.1727 1.5168 3.3996 17.6252 5.6392 15.8715 13.6224 23.4115 30.5871 4.2436 8 7 7 7 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 0.00 0.00 0.18 0.00 0.00 0.01 0.00 0.00 -0.11 0.00 0.00 0.04 0.00 0.00 -0.05 0.00 0.00 0.03 0.00 0.00 -0.07 0.00 0.00 -0.02 0.00 0.00 -0.07 0.00 0.00 0.10 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.08 0.00 0.00 -0.07 0.00 0.00 0.14 0.00 0.00 -0.33 0.00 0.00 0.03 0.00 0.00 0.14 0.00 0.00 -0.13 0.00 0.00 0.18 0.00 0.00 -0.02 0.00 0.00 0.14 0.00 0.00 -0.14 0.00 0.00 0.22 0.13 -0.13 -0.42 0.00 0.00 -0.39 -0.14 0.13 -0.42 0.00 0.00 0.02 0.00 0.00 0.22 0.00 0.00 0.36 0.00 0.00 -0.02 0.00 0.00 0.14 0.00 0.00 -0.14 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 0.00 -0.03 0.00 0.00 -0.09 0.00 0.00 0.10 0.00 0.00 -0.09 0.00 0.00 0.11 0.00 0.00 -0.12 0.00 0.00 -0.15 0.00 0.00 0.22 0.00 0.00 -0.22 0.00 0.00 -0.09 0.00 0.00 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