Gaussian 09 GINC-KIMIK2073 CBGUSER 000133574 EM64L-G09RevD.01 8-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 222.1805999999999 0 1 AuxInfo=1/0/N:14,17,15,16,11,10,12,13,9,7,18,5,6,4,8,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,15.3,16.1,18.2/rA:31N2NN1C3C3C3C3C3C3C3C3C3C3CC3C3C3C2HHHHHHHHHHHHH/rB:;;s1;;;s4s5;s1s2s6;s4;s5;s9s10;s6;s6;s5;s12;s13;s15s16;s2s3;s7;s9;s10;s11;s12;s13;s14;s14;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20860.inp" -scrdir="/scratch/" chk=000133574.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000133574 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 2 3 4 4 5 5 5 6 6 6 7 9 9 10 10 11 12 12 13 13 14 14 14 15 15 16 16 17 4 8 8 18 31 18 7 9 7 10 14 8 12 13 19 11 20 11 21 22 15 23 16 24 25 26 27 17 28 17 29 30 1.405 1.3158 1.4455 1.3421 1.0137 1.1604 1.3917 1.3915 1.3947 1.3949 1.4914 1.4543 1.3949 1.3946 1.0875 1.395 1.0867 1.3947 1.0868 1.086 1.395 1.087 1.3949 1.0871 1.0954 1.0945 1.0953 1.3948 1.0861 1.3948 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 8 8 18 1 1 7 7 7 10 8 8 12 4 4 5 1 1 2 4 4 11 5 5 11 9 9 10 6 6 15 6 6 16 5 5 5 25 25 26 12 12 17 13 13 17 15 15 16 1 2 2 2 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 14 14 14 15 15 15 16 16 16 17 17 17 8 18 31 31 7 9 9 10 14 14 12 13 13 5 19 19 2 6 6 11 20 20 11 21 21 10 22 22 15 23 23 16 24 24 25 26 27 26 27 27 17 28 28 17 29 29 16 30 30 120.0807 117.3598 120.0982 122.5287 119.7772 119.7594 120.4635 120.0037 120.0186 119.9777 119.9976 119.9975 120.0049 119.7641 120.0231 120.2127 120.5078 127.3775 112.1146 119.7725 120.7072 119.5203 120.0029 120.7017 119.2952 119.9933 119.9957 120.011 119.9934 120.6657 119.3408 120.0036 120.6472 119.3492 111.09 110.0689 111.2032 108.7326 106.9744 108.6707 119.997 120.0072 119.9958 119.995 120.0035 120.0015 120.0061 119.9965 119.9974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A50 A51 2 2 18 18 3 3 12 12 -1 -2 180.4116 estimate D2E/DX2|estimate D2E/DX2 179.8848 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 8 8 4 4 18 18 31 31 1 1 9 9 1 1 7 7 10 10 14 14 7 7 14 14 7 7 7 10 10 10 12 12 13 13 8 8 13 13 8 8 12 12 4 4 20 20 5 5 21 21 6 6 23 23 6 6 24 24 12 12 28 28 13 13 29 29 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 4 4 8 8 8 8 8 8 7 7 7 7 9 9 9 9 7 7 7 7 10 10 10 10 14 14 14 14 14 14 8 8 8 8 12 12 12 12 13 13 13 13 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 7 9 2 6 1 6 1 6 5 19 5 19 11 20 11 20 4 19 4 19 11 21 11 21 25 26 27 25 26 27 1 2 1 2 15 23 15 23 16 24 16 24 10 22 10 22 9 22 9 22 17 28 17 28 17 29 17 29 16 30 16 30 15 30 15 30 90.0012 -89.9999 -0.1591 179.9894 -178.1815 1.6911 0.5229 -179.6046 -179.9932 0.1251 0.0079 -179.8737 -179.9984 -0.0157 0.0004 179.9831 -0.0076 179.8738 -179.9977 -0.1163 -0.0011 -179.8815 179.989 0.1086 -31.83 88.6579 -150.8582 148.1799 -91.3322 29.1517 90.0082 -89.8537 -89.9821 90.1561 -179.9867 -0.0765 0.0036 179.9138 179.9969 0.0573 0.0067 -179.9329 -0.0091 179.9745 -179.992 -0.0084 0.0094 -179.9742 179.8915 -0.0921 -0.0058 179.9832 -179.9172 0.0718 -0.0146 -179.9947 179.9257 -0.0543 -0.0022 -179.9946 -179.9912 0.0164 0.0124 -179.9952 179.9925 -0.0151 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 159 186 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= 9045 NPrTT= 46777 LenC2= 8029 LenP2D= 26465. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 7.60D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00432 0.00669 0.00931 0.01331 0.01526 0.01644 0.01930 0.02150 0.02153 0.02153 0.02155 0.02156 0.02157 0.02157 0.02158 0.02162 0.02163 0.02169 0.02178 0.02186 0.02227 0.02276 0.02375 0.03332 0.04003 0.07078 0.07138 0.07306 0.08610 0.15071 0.15369 0.15849 0.15956 0.15988 0.15996 0.16000 0.16002 0.16006 0.16012 0.16023 0.16038 0.16141 0.17675 0.21570 0.21872 0.22014 0.22118 0.22891 0.23580 0.23626 0.24260 0.24953 0.25331 0.28344 0.32651 0.33601 0.34167 0.34214 0.34304 0.34710 0.35117 0.35158 0.35171 0.35222 0.35245 0.35266 0.35271 0.35282 0.35644 0.38171 0.41786 0.42281 0.42457 0.43053 0.43938 0.45179 0.46027 0.46339 0.46408 0.46474 0.46575 0.46709 0.47763 0.49531 0.55901 0.65315 1.19210 RFO step: Lambda=-5.28222553D-07. 1 2 3 0.00227693 0.00000216 0.00000000 0.00000136 0.00000058 0.00000058 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 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 2.68884 2.47448 2.71790 2.55327 1.94387 2.26785 2.69681 2.68546 2.67716 2.68236 2.87155 2.81234 2.68580 2.68365 2.07382 2.66408 2.06789 2.67215 2.07190 2.07073 2.66147 2.06795 2.66784 2.06777 2.08613 2.09235 2.08723 2.67597 2.06983 2.67075 2.06934 2.07044 2.16314 2.23450 1.99350 2.04142 2.13056 2.06881 2.08126 2.07164 2.10406 2.10727 2.05754 2.14241 2.08263 2.11436 2.08240 2.08551 2.10741 2.09754 2.07775 2.08888 2.07479 2.11952 2.10239 2.08664 2.09408 2.10736 2.08481 2.09099 2.10091 2.06657 2.11566 2.09604 2.10954 2.07736 1.95060 1.93474 1.94518 1.87289 1.88580 1.87110 2.09635 2.09119 2.09565 2.10008 2.08613 2.09698 2.09024 2.09707 2.09587 3.17854 3.13949 1.01664 -2.20238 0.11597 -3.05926 -2.84028 0.33458 0.11657 -2.99176 3.06929 -0.02615 0.00567 -3.08977 -3.09275 0.04573 -0.02635 3.11212 0.01967 3.11503 -3.09977 -0.00441 -0.02459 3.13035 3.09481 -0.03344 -0.42092 1.66754 -2.53303 2.74328 -1.45144 0.63118 0.49649 -2.67818 -2.60775 0.50077 -3.12131 0.01056 -0.01575 3.11611 3.11539 -0.00241 0.01167 -3.10613 0.02169 -3.12782 -3.11670 0.01698 0.00412 -3.12952 3.13231 -0.00133 0.00685 -3.13443 -3.12474 0.01717 0.00129 -3.13780 3.11953 -0.01956 0.00623 -3.13940 -3.13568 0.00188 -0.01030 3.13533 3.12877 -0.00878 0.00022 -0.00009 -0.00009 -0.00017 -0.00007 0.00036 -0.00016 -0.00014 -0.00011 -0.00002 -0.00006 -0.00005 -0.00012 0.00001 -0.00004 -0.00001 -0.00001 -0.00013 -0.00001 -0.00002 0.00000 -0.00003 -0.00010 -0.00001 -0.00001 -0.00001 -0.00001 -0.00010 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00004 0.00001 0.00002 0.00002 -0.00008 0.00006 0.00002 -0.00003 0.00001 -0.00006 0.00006 0.00001 -0.00004 0.00003 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00004 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00033 -0.00014 -0.00004 -0.00011 -0.00005 0.00016 -0.00019 -0.00013 -0.00012 0.00000 -0.00008 -0.00003 -0.00021 0.00003 -0.00004 0.00000 0.00000 -0.00015 0.00000 -0.00001 0.00001 -0.00002 -0.00007 -0.00002 -0.00001 -0.00002 0.00000 -0.00010 -0.00001 -0.00001 -0.00001 -0.00001 -0.00010 0.00003 0.00001 0.00010 -0.00021 0.00011 0.00014 0.00004 -0.00008 0.00004 -0.00020 0.00016 0.00003 -0.00009 0.00001 0.00007 0.00001 -0.00004 0.00004 -0.00005 0.00012 -0.00007 0.00001 0.00002 -0.00003 -0.00003 0.00003 0.00000 -0.00001 0.00003 -0.00002 -0.00002 -0.00003 0.00005 -0.00004 -0.00007 0.00003 0.00000 0.00008 0.00000 0.00001 -0.00003 0.00002 -0.00002 -0.00001 0.00003 0.00000 -0.00004 0.00004 -0.00007 -0.00006 0.00088 0.00150 -0.00029 -0.00034 -0.00031 -0.00026 0.00054 0.00060 0.00035 0.00032 -0.00027 -0.00031 -0.00015 -0.00025 0.00043 0.00033 0.00000 0.00004 0.00002 0.00005 0.00011 -0.00010 0.00009 -0.00012 -0.00058 -0.00066 -0.00069 -0.00056 -0.00064 -0.00067 0.00132 0.00127 0.00163 0.00158 0.00021 0.00012 -0.00008 -0.00018 -0.00018 -0.00004 0.00013 0.00028 -0.00033 -0.00012 -0.00023 -0.00002 0.00005 -0.00016 0.00027 0.00006 0.00000 0.00012 0.00009 0.00022 -0.00010 0.00008 -0.00024 -0.00006 0.00004 0.00007 -0.00008 -0.00005 0.00001 -0.00002 -0.00017 -0.00020 0.00044 -0.00009 -0.00012 -0.00024 -0.00012 0.00019 -0.00024 -0.00028 -0.00011 -0.00002 -0.00009 0.00001 -0.00013 0.00000 -0.00009 0.00005 -0.00003 -0.00015 -0.00003 -0.00004 0.00005 -0.00006 -0.00016 0.00000 -0.00004 -0.00001 -0.00004 -0.00016 -0.00003 0.00001 -0.00003 -0.00003 -0.00017 -0.00032 0.00001 0.00006 0.00005 -0.00033 0.00023 0.00002 -0.00003 0.00001 0.00006 -0.00008 0.00002 -0.00013 0.00012 0.00001 0.00004 0.00026 -0.00029 -0.00010 0.00017 -0.00007 0.00002 -0.00004 0.00002 -0.00004 0.00001 0.00004 0.00000 0.00005 -0.00005 -0.00002 -0.00013 0.00015 -0.00002 -0.00008 0.00010 -0.00001 0.00005 -0.00003 -0.00004 0.00000 0.00004 0.00001 0.00002 -0.00002 0.00003 -0.00001 -0.00002 0.00017 -0.00032 0.00117 0.00050 -0.00002 0.00000 -0.00041 -0.00044 -0.00204 -0.00207 -0.00024 -0.00027 0.00047 0.00043 0.00015 0.00038 -0.00052 -0.00029 -0.00014 -0.00010 -0.00014 -0.00010 -0.00013 -0.00005 -0.00014 -0.00005 -0.00145 -0.00153 -0.00156 -0.00145 -0.00153 -0.00156 0.00036 0.00038 0.00022 0.00024 -0.00014 -0.00005 -0.00001 0.00008 0.00012 -0.00019 -0.00002 -0.00033 0.00025 0.00011 0.00001 -0.00012 0.00008 0.00021 -0.00001 0.00013 0.00007 0.00011 -0.00002 0.00003 -0.00002 -0.00010 0.00029 0.00021 -0.00010 0.00000 -0.00015 -0.00005 0.00008 -0.00002 0.00016 0.00006 0.00077 -0.00023 -0.00016 -0.00035 -0.00017 0.00035 -0.00043 -0.00040 -0.00023 -0.00002 -0.00017 -0.00002 -0.00034 0.00003 -0.00013 0.00005 -0.00003 -0.00029 -0.00003 -0.00005 0.00006 -0.00008 -0.00022 -0.00002 -0.00005 -0.00004 -0.00004 -0.00026 -0.00003 0.00001 -0.00004 -0.00004 -0.00027 -0.00029 0.00001 0.00016 -0.00015 -0.00022 0.00036 0.00006 -0.00011 0.00005 -0.00014 0.00008 0.00006 -0.00022 0.00013 0.00009 0.00004 0.00021 -0.00025 -0.00015 0.00029 -0.00013 0.00003 -0.00002 -0.00001 -0.00008 0.00003 0.00004 -0.00001 0.00008 -0.00007 -0.00004 -0.00016 0.00021 -0.00006 -0.00015 0.00013 -0.00001 0.00013 -0.00003 -0.00003 -0.00002 0.00005 -0.00001 0.00000 0.00001 0.00003 -0.00005 0.00001 0.00010 -0.00038 0.00205 0.00199 -0.00031 -0.00034 -0.00072 -0.00070 -0.00150 -0.00148 0.00011 0.00004 0.00020 0.00013 -0.00001 0.00013 -0.00009 0.00005 -0.00014 -0.00007 -0.00012 -0.00005 -0.00002 -0.00016 -0.00004 -0.00018 -0.00203 -0.00219 -0.00225 -0.00201 -0.00217 -0.00223 0.00167 0.00164 0.00184 0.00182 0.00007 0.00006 -0.00009 -0.00010 -0.00006 -0.00024 0.00012 -0.00006 -0.00008 -0.00001 -0.00022 -0.00014 0.00013 0.00006 0.00026 0.00019 0.00006 0.00023 0.00007 0.00024 -0.00012 -0.00001 0.00005 0.00015 -0.00006 0.00007 -0.00023 -0.00010 0.00009 -0.00004 -0.00001 -0.00014 2.68961 2.47424 2.71774 2.55292 1.94370 2.26820 2.69639 2.68506 2.67693 2.68234 2.87138 2.81232 2.68546 2.68368 2.07370 2.66413 2.06786 2.67185 2.07187 2.07068 2.66153 2.06787 2.66762 2.06775 2.08608 2.09231 2.08718 2.67572 2.06979 2.67076 2.06930 2.07039 2.16287 2.23421 1.99352 2.04158 2.13041 2.06859 2.08162 2.07170 2.10395 2.10733 2.05740 2.14249 2.08269 2.11414 2.08253 2.08560 2.10745 2.09776 2.07750 2.08872 2.07507 2.11938 2.10241 2.08662 2.09408 2.10729 2.08484 2.09103 2.10090 2.06665 2.11559 2.09600 2.10938 2.07757 1.95053 1.93459 1.94531 1.87288 1.88593 1.87107 2.09632 2.09117 2.09570 2.10007 2.08613 2.09698 2.09027 2.09702 2.09588 3.17864 3.13911 1.01869 -2.20039 0.11566 -3.05961 -2.84100 0.33388 0.11507 -2.99323 3.06941 -0.02610 0.00586 -3.08965 -3.09275 0.04585 -0.02643 3.11217 0.01953 3.11496 -3.09989 -0.00446 -0.02461 3.13019 3.09476 -0.03362 -0.42295 1.66535 -2.53527 2.74127 -1.45361 0.62895 0.49816 -2.67654 -2.60590 0.50259 -3.12123 0.01062 -0.01584 3.11601 3.11533 -0.00265 0.01178 -3.10619 0.02161 -3.12783 -3.11691 0.01683 0.00425 -3.12947 3.13258 -0.00114 0.00691 -3.13420 -3.12467 0.01741 0.00117 -3.13781 3.11958 -0.01941 0.00617 -3.13934 -3.13591 0.00177 -0.01021 3.13529 3.12876 -0.00893 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000363 0.000050 0.006871 0.002277 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.227144e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 2 3 4 4 5 5 5 6 6 6 7 9 9 10 10 11 12 12 13 13 14 14 14 15 15 16 16 17 4 8 8 18 31 18 7 9 7 10 14 8 12 13 19 11 20 11 21 22 15 23 16 24 25 26 27 17 28 17 29 30 1.4229 1.3094 1.4382 1.3511 1.0287 1.2001 1.4271 1.4211 1.4167 1.4194 1.5196 1.4882 1.4213 1.4201 1.0974 1.4098 1.0943 1.414 1.0964 1.0958 1.4084 1.0943 1.4118 1.0942 1.1039 1.1072 1.1045 1.4161 1.0953 1.4133 1.0951 1.0956 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0004|-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 = 0.0|-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 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 4 8 8 18 1 1 7 7 7 10 8 8 12 4 4 5 1 1 2 4 4 11 5 5 11 9 9 10 6 6 15 6 6 16 5 5 5 25 25 26 12 12 17 13 13 17 15 15 16 1 2 2 2 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 14 14 14 15 15 15 16 16 16 17 17 17 8 18 31 31 7 9 9 10 14 14 12 13 13 5 19 19 2 6 6 11 20 20 11 21 21 10 22 22 15 23 23 16 24 24 25 26 27 26 27 27 17 28 28 17 29 29 16 30 30 123.9387 128.0275 114.2193 116.9645 122.072 118.5341 119.2474 118.6963 120.5535 120.7378 117.8886 122.7513 119.3261 121.144 119.3126 119.4911 120.7457 120.1803 119.0464 119.6839 118.8765 121.4393 120.4579 119.5555 119.9822 120.7429 119.4506 119.8049 120.3731 118.4059 121.2186 120.0945 120.8678 119.0239 111.761 110.8526 111.4506 107.3087 108.0481 107.2059 120.112 119.8164 120.0717 120.3256 119.5264 120.1479 119.7618 120.1534 120.0843 -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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A50 2 18 3 12 -1 182.1168 -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 8 8 4 4 18 18 31 31 1 1 9 9 1 1 7 7 10 10 14 14 7 7 14 14 7 7 7 10 10 10 12 12 13 13 8 8 13 13 8 8 12 12 4 4 20 20 5 5 21 21 6 6 23 23 6 6 24 24 12 12 28 28 13 13 29 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 4 4 8 8 8 8 8 8 7 7 7 7 9 9 9 9 7 7 7 7 10 10 10 10 14 14 14 14 14 14 8 8 8 8 12 12 12 12 13 13 13 13 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 7 9 2 6 1 6 1 6 5 19 5 19 11 20 11 20 4 19 4 19 11 21 11 21 25 26 27 25 26 27 1 2 1 2 15 23 15 23 16 24 16 24 10 22 10 22 9 22 9 22 17 28 17 28 17 29 17 29 16 30 16 30 15 30 15 58.2494 -126.187 6.6449 -175.2828 -162.7361 19.17 6.6788 -171.4151 175.8575 -1.4981 0.3246 -177.031 -177.2013 2.6199 -1.5097 178.3115 1.127 178.4779 -177.6035 -0.2526 -1.4088 179.3558 177.3193 -1.9161 -24.1171 95.5432 -145.1318 157.1785 -83.1612 36.1638 28.4466 -153.4484 -149.413 28.692 -178.8378 0.6048 -0.9025 178.5401 178.4985 -0.1383 0.6684 -177.9684 1.2429 -179.2108 -178.5736 0.9727 0.2362 -179.3084 179.4683 -0.0763 0.3923 -179.5897 -179.0344 0.9835 0.074 -179.7827 178.7358 -1.1209 0.3569 -179.8745 -179.6611 0.1075 -0.5902 179.641 179.2656 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 222.1805999999999 AuxInfo=1/0/N:14,17,15,16,11,10,12,13,9,7,18,5,6,4,8,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,15.3,16.1,18.2/rA:31N2NN1C3C3C3C3C3C3C3C3C3C3CC3C3C3C2HHHHHHHHHHHHH/rB:;;s1;;;s4s5;s1s2s6;s4;s5;s9s10;s6;s6;s5;s12;s13;s15s16;s2s3;s7;s9;s10;s11;s12;s13;s14;s14;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.398321 0.000000 4.683547 2.502473 0.000000 1.405010 2.754007 5.253495 0.000000 3.693887 4.363074 6.676161 2.410256 0.000000 2.483874 2.405648 3.269318 3.748386 5.872866 0.000000 2.419303 3.374273 5.754823 1.391695 1.394746 4.564602 0.000000 1.315816 1.445492 3.420341 2.357683 4.469956 1.454283 3.217040 0.000000 2.418925 3.376466 5.784936 1.391510 2.789592 4.564066 2.415935 3.216651 0.000000 4.188188 4.782327 7.104480 2.783178 1.394950 6.427870 2.415992 4.979591 2.415870 0.000000 3.693921 4.365101 6.702460 2.410426 2.415937 5.872760 2.789809 4.469992 1.395008 1.394693 0.000000 3.355361 3.242252 3.603883 4.591685 6.441490 1.394927 5.089885 2.467638 5.633661 7.225204 6.879538 0.000000 3.354963 3.244661 3.652448 4.591251 6.879085 1.394627 5.633719 2.467378 5.088886 7.224563 6.440793 2.415884 0.000000 4.919250 5.432029 7.543121 3.777048 1.491412 6.941434 2.500187 5.614219 4.281004 2.499847 3.781564 7.286925 8.072566 0.000000 4.629811 4.469887 4.235658 5.928617 7.831407 2.416035 6.471886 3.746729 6.907513 8.600617 8.195377 1.394962 2.789685 8.660479 0.000000 4.629557 4.471557 4.276893 5.928292 8.195117 2.415868 6.907773 3.746548 6.470880 8.600067 7.830691 2.789733 1.394926 9.331182 2.415931 0.000000 5.149858 4.971931 4.537861 6.494409 8.611748 2.789614 7.265576 4.243898 7.264912 9.211239 8.611491 2.415954 2.415919 9.590994 1.394783 1.394808 0.000000 3.586281 1.342080 1.160411 4.093825 5.584480 2.614647 4.635271 2.381963 4.656347 6.011369 5.602315 3.202255 3.233155 6.531249 4.158250 4.181966 4.572466 0.000000 2.648208 3.550242 5.720463 2.152655 2.157412 4.438669 1.087480 3.285198 3.400035 3.402950 3.877283 4.663238 5.667402 2.711001 6.017613 6.825368 6.973508 4.672693 0.000000 2.659193 3.561224 5.780872 2.159094 3.876294 4.449612 3.403953 3.295596 1.086729 3.397436 2.149648 5.678869 4.673340 5.367702 6.836828 6.027659 6.984417 4.716739 4.301360 0.000000 5.274882 5.749222 7.976782 3.869879 2.162164 7.494946 3.405491 6.042954 3.395971 1.086761 2.146977 8.282331 8.277775 2.718621 9.662917 9.658994 10.281962 6.922571 4.307508 4.286897 0.000000 4.570183 5.123427 7.330074 3.395092 3.400162 6.634238 3.875806 5.285750 2.154116 2.153995 1.085997 7.737930 7.034610 4.652263 9.011836 8.415638 9.310451 6.280990 4.963279 2.473407 2.469647 0.000000 3.403621 3.332983 3.896390 4.463869 5.986969 2.161994 4.661556 2.696031 5.669305 6.936014 6.801357 1.087036 3.405394 6.649418 2.147935 3.876717 3.396571 3.422038 4.045347 5.916944 7.961128 7.746986 0.000000 3.402829 3.336866 3.975960 4.462920 6.800218 2.161592 5.668780 2.695439 4.660001 6.934618 5.985585 3.405391 1.087113 8.108329 3.876747 2.148055 3.396678 3.473177 5.905484 4.053835 7.952454 6.439944 4.311037 0.000000 4.957527 5.229837 7.131835 4.025229 2.144770 6.693601 2.660712 5.471644 4.785815 3.357559 4.519404 6.854380 7.924614 1.095434 8.195260 9.109291 9.228123 6.198252 2.472847 5.853434 3.693645 5.461728 6.106317 8.093758 0.000000 5.338412 6.222233 8.415968 4.253917 2.131313 7.477061 3.005843 6.195169 4.768657 3.024688 4.271640 7.773124 8.609085 1.094493 9.118809 9.841139 10.067932 7.375219 3.111067 5.834501 3.151556 5.103138 7.111959 8.661148 1.779881 0.000000 5.753781 5.994300 7.993568 4.521754 2.146092 7.736509 3.367409 6.369751 4.787168 2.650967 4.022782 8.140870 8.822746 1.095328 9.523014 10.112100 10.424750 7.028493 3.700813 5.852065 2.461569 4.720041 7.525220 8.790122 1.760768 1.779105 0.000000 5.441333 5.279280 4.893206 6.695978 8.425905 3.400367 7.074324 4.619885 7.772902 9.309117 9.020696 2.154308 3.875816 9.112901 1.086131 3.400149 2.154025 4.915737 6.481914 7.787646 10.356549 9.888192 2.470809 4.962874 8.548217 9.533174 9.995048 0.000000 5.440848 5.281689 4.956506 6.695361 9.020065 3.400066 7.772866 4.619521 7.072956 9.308101 8.424722 3.875805 2.154186 10.222800 3.400128 1.086072 2.154060 4.951292 7.775935 6.490866 10.349926 8.904719 4.962784 2.470856 10.059939 10.734902 10.975955 4.297030 0.000000 6.217227 6.024992 5.353233 7.572151 9.685926 3.875699 8.332974 5.329983 8.332267 10.295809 9.685619 3.400177 3.400150 10.641945 2.153995 2.154026 1.086085 5.531266 8.006376 8.017185 11.367381 10.368556 4.291626 4.291766 10.250806 11.102740 11.484463 2.480764 2.480869 0.000000 2.634360 1.013671 3.162798 2.433985 3.627820 3.347233 2.887520 2.141630 2.885602 3.945682 3.626620 4.164486 4.163030 4.704553 5.441628 5.440437 5.978095 2.071659 3.267361 3.268628 4.852663 4.386020 4.108701 4.105758 4.593119 5.570623 5.155299 6.213186 6.211221 7.035522 0.000000 0.9952766 0.2080575 0.2067573 -9.94449 -9.92807 -9.91760 -9.91745 -9.91740 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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 1 N 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 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.15963 0.83045 0.87014 0.78217 0.93188 1.09716 0.92538 -0.11297 0.28835 0.28737 1.15907 0.83122 0.82751 0.67921 0.99212 0.96747 1.18714 0.15619 0.12032 0.45417 1.16036 0.82964 0.94603 0.73387 0.94183 0.91040 0.88937 0.18103 0.17512 0.23745 1.17431 0.81389 0.76435 0.36259 0.86069 0.80837 0.94988 -0.08387 0.19542 -0.11566 1.17438 0.81399 0.76103 0.34520 0.91024 0.77347 0.91473 -0.17511 0.14801 -0.15671 1.17422 0.81382 0.75470 0.39992 0.89998 0.82892 0.93371 -0.17603 0.19704 -0.16910 1.17429 0.81396 0.74603 0.54131 0.91602 0.81445 0.92601 0.13111 0.24726 0.25070 1.17451 0.81383 0.78415 0.34398 0.94959 0.79302 0.78070 -0.00297 0.13304 0.21692 1.17430 0.81405 0.74787 0.52847 0.92067 0.81304 0.91677 0.09646 0.24504 0.15600 1.17433 0.81405 0.74922 0.54552 0.92844 0.80332 0.91100 0.20515 0.24106 0.06522 1.17439 0.81409 0.75685 0.50403 0.91234 0.77133 0.93776 -0.00327 0.20953 0.12310 1.17436 0.81397 0.75489 0.53287 0.93229 0.77527 0.92210 0.09095 0.22367 0.14599 1.17436 0.81397 0.75483 0.53332 0.92694 0.77111 0.93170 0.06337 0.21002 0.18895 1.17415 0.81429 0.72552 0.71904 0.92355 0.92496 0.90855 0.21245 0.22192 0.19146 1.17438 0.81412 0.75729 0.50362 0.92100 0.76922 0.93576 0.00543 0.21295 0.12337 1.17438 0.81412 0.75733 0.50323 0.92462 0.77121 0.93015 0.03376 0.22706 0.08100 1.17439 0.81413 0.75834 0.51894 0.94637 0.76253 0.91193 0.14480 0.21578 -0.01887 1.17436 0.81418 0.77247 0.18915 0.89256 0.88315 0.83576 0.17744 0.19041 0.18653 0.51723 0.22042 0.51713 0.22649 0.52008 0.23791 0.52038 0.24500 0.51874 0.23376 0.51863 0.23347 0.51399 0.26115 0.51130 0.24591 0.51377 0.26113 0.51952 0.24316 0.51954 0.24307 0.51971 0.24205 0.48216 0.15165 1.8558 -0.5978 0.3315 1.9777 -88.9019 -120.8067 -93.6649 14.4396 -2.4105 5.8915 12.2226 -19.6822 7.4596 14.4396 -2.4105 5.8915 -25.3668 -21.1732 -5.6930 25.7162 -27.2538 8.8563 -6.7593 -7.3412 0.0894 -10.0172 -5319.1647 -915.8567 -753.2905 173.0556 -73.0418 60.4449 4.4944 -58.7212 7.2742 -1263.7726 -1019.7527 -272.8500 41.8615 -13.5732 -7.8729 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 0 222.1805999999999 AuxInfo=1/0/N:14,17,15,16,11,10,12,13,9,7,18,5,6,4,8,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,15.3,16.1,18.2/rA:31N2NN1C3C3C3C3C3C3C3C3C3C3CC3C3C3C2HHHHHHHHHHHHH/rB:;;s1;;;s4s5;s1s2s6;s4;s5;s9s10;s6;s6;s5;s12;s13;s15s16;s2s3;s7;s9;s10;s11;s12;s13;s14;s14;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.389304 0.000000 4.821230 2.550789 0.000000 1.422874 2.843103 5.327036 0.000000 3.786714 4.314017 6.280894 2.476865 0.000000 2.426685 2.522267 3.865175 3.769552 5.900684 0.000000 2.493504 3.118546 5.240193 1.427092 1.416690 4.502936 0.000000 1.309437 1.438249 3.632496 2.412389 4.484742 1.488228 3.120568 0.000000 2.444549 3.927417 6.442395 1.421085 2.854246 4.779027 2.457189 3.516386 0.000000 4.257792 5.066864 7.224090 2.836541 1.419442 6.569986 2.439872 5.140151 2.454594 0.000000 3.735625 4.905591 7.291258 2.447686 2.459508 6.097254 2.816736 4.748165 1.409771 1.414038 0.000000 2.874421 3.756973 5.100975 4.259056 6.395057 1.421267 5.003831 2.492705 5.220667 7.056487 6.555219 0.000000 3.678515 3.017220 3.502395 4.933805 6.997251 1.420127 5.634697 2.553102 5.861859 7.654561 7.162504 2.452321 0.000000 5.041802 5.212961 6.738255 3.868679 1.519561 6.920498 2.550440 5.564619 4.373073 2.555140 3.854479 7.395892 7.972119 0.000000 4.261615 4.943697 5.850901 5.657727 7.795244 2.455155 6.402666 3.795889 6.558502 8.456454 7.914348 1.408389 2.829096 8.759106 0.000000 4.839823 4.410818 4.531598 6.181729 8.297833 2.453658 6.908153 3.836469 7.078943 8.962361 8.424110 2.824222 1.411762 9.252958 2.447358 0.000000 5.079018 5.210785 5.613097 6.489813 8.650499 2.837462 7.239222 4.324544 7.384459 9.320977 8.760082 2.447430 2.450581 9.605557 1.416064 1.413303 0.000000 3.651105 1.351131 1.200093 4.150124 5.303262 3.027975 4.188065 2.507662 5.258793 6.182118 6.160262 4.316279 3.005705 5.944458 5.270289 4.268669 5.253532 0.000000 2.731384 2.924677 4.687960 2.185037 2.177629 4.239968 1.097420 3.010863 3.448396 3.435453 3.913694 4.715137 5.337297 2.752176 6.058732 6.556393 6.865978 3.750193 0.000000 2.645838 4.302068 6.827235 2.172299 3.948209 4.736135 3.443741 3.692484 1.094279 3.453341 2.189569 5.111632 5.742314 5.466650 6.344824 6.861568 7.128926 5.637891 4.344248 0.000000 5.353982 6.065850 8.107571 3.932926 2.179962 7.659931 3.434591 6.221052 3.444943 1.096402 2.179708 8.145579 8.726134 2.759764 9.544715 10.045672 10.416387 7.118045 4.343069 4.357988 0.000000 4.611819 5.826058 8.213438 3.438768 3.449735 6.932941 3.912513 5.642095 2.169623 2.177285 1.095781 7.366537 7.951517 4.730381 8.682373 9.183421 9.515070 7.084343 5.009439 2.519443 2.506601 0.000000 2.555719 4.021583 5.685207 3.801496 5.841163 2.167323 4.511739 2.661489 4.734905 6.476804 6.007595 1.094313 3.434840 6.840696 2.186029 3.918222 3.447232 4.789913 4.284115 4.692408 7.543263 6.821143 0.000000 4.018588 2.757559 2.868489 5.083329 7.000457 2.192846 5.721009 2.804104 5.953244 7.626737 7.169216 3.451586 1.094214 7.948031 3.922947 2.165490 3.434118 2.496093 5.467347 5.874811 8.658747 7.935742 4.346444 0.000000 5.077486 4.858413 6.037263 4.113018 2.184386 6.636791 2.696931 5.358811 4.899660 3.448321 4.627012 7.171365 7.598096 1.103931 8.487843 8.854149 9.252005 5.376038 2.473597 5.973369 3.782605 5.583820 6.715229 7.544547 0.000000 5.506476 5.991237 7.558180 4.384516 2.175506 7.423028 3.120906 6.149037 4.854931 3.037062 4.306986 7.707728 8.573446 1.107224 9.036572 9.787086 9.996796 6.755023 3.249498 5.920911 3.116776 5.123105 7.030172 8.665866 1.780989 0.000000 5.872894 5.871090 7.287668 4.614300 2.180957 7.779105 3.404706 6.369867 4.899984 2.745398 4.133564 8.352516 8.756684 1.104513 9.730546 10.082080 10.522477 6.549878 3.718598 5.980307 2.562665 4.846468 7.837722 8.628456 1.787214 1.780281 0.000000 4.923286 5.887920 6.858221 6.265671 8.343311 3.445977 6.989476 4.664010 7.116169 8.988000 8.443744 2.171934 3.924400 9.278682 1.095305 3.440864 2.181585 6.271043 6.646359 6.881336 10.057783 9.184679 2.520280 5.018224 9.047792 9.438731 10.292013 0.000000 5.793349 5.079174 4.765477 7.088624 9.162646 3.442875 7.796601 4.720937 7.949718 9.818065 9.275538 3.919239 2.171629 10.093786 3.441556 1.095050 2.179704 4.727640 7.437957 7.708200 10.887760 10.009436 5.013155 2.482389 9.651340 10.685511 10.875650 4.348577 0.000000 6.148293 6.283383 6.494815 7.563885 9.725637 3.933079 8.313754 5.420085 8.432040 10.396199 9.815714 3.440220 3.442616 10.662732 2.182729 2.179501 1.095627 6.245433 7.918225 8.131785 11.491812 10.548900 4.355802 4.335222 10.292100 11.024555 11.593207 2.515255 2.512497 0.000000 2.539401 1.028652 3.140635 2.440443 3.545596 3.414282 2.554992 2.083392 3.387496 4.223739 4.156802 4.553589 3.996255 4.476872 5.823180 5.401409 6.179349 2.035705 2.602842 3.924330 5.172358 5.075006 4.641596 3.673120 4.223396 5.346990 5.026679 6.718715 6.058833 7.261549 0.000000 0.8229858 0.2168567 0.1907397 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= 200 200 200 200 200 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 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 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 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 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 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= 9045 NPrTT= 46777 LenC2= 7985 LenP2D= 26184. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 7.87D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 198 199 200 200 200 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -742.269718613926 -742.215284494829 0.054434119097 -742.485447287172 -0.270162792343 -742.515233164811 -0.029785877639 -742.591754125294 -0.076520960483 -742.597279238627 -0.005525113333 -742.597834217165 -0.000554978539 -742.597900672946 -0.000066455781 -742.597917011231 -0.000016338285 -742.597971920985 -0.000054909754 -742.597971785185 0.000000135800 -742.597972183569 -0.000000398384 -742.597972271019 -0.000000087450 -742.597972327236 -0.000000056217 -742.597972329294 -0.000000002058 -742.597972329370 -0.000000000077 -742.597972329396 -0.000000000025 -742.597972329432 -0.000000000036 -742.597972329 18 7.398546243971e+02 -4.044472546130e+03 1.402708153493e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 402653184 MDV= 175201612 LenX= 175201612 LenY= 175158735 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.30134616e-01 -2.35210287e-01 1.30432612e-01 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 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.036388302 0.002829078 0.001526659 -0.013532245 -0.014303770 0.005075495 -0.062306155 0.056423394 -0.007375464 -0.013339050 -0.002562262 0.001966491 0.005579256 0.005052875 0.008457987 -0.003330695 -0.013693912 0.004092171 0.001936360 0.002921427 0.011130837 0.049113925 0.001181954 -0.004085007 0.002318762 -0.004145412 -0.021449597 0.010025445 0.000694690 -0.008702433 0.003186280 -0.002325030 -0.007479466 0.001054561 0.002542680 0.012819716 -0.000741544 -0.003781786 -0.012755315 0.002964194 0.006258145 0.005263607 -0.003650217 0.001969688 0.009604607 -0.005096811 -0.002778553 -0.008676420 -0.012149082 -0.001563416 0.001323825 0.060622532 -0.034779835 0.001837412 -0.002906933 0.000137012 0.004645919 -0.005079077 -0.002599188 -0.002593102 0.006076371 0.002390608 0.000970529 0.002119636 -0.000738097 -0.006181350 0.004659103 0.001372205 0.003669307 0.003963855 -0.000762838 -0.004447565 -0.002321088 0.001120547 0.006122530 0.004629560 -0.003581633 0.006059352 0.005938619 0.001834037 -0.000749755 -0.002260915 0.001076947 0.005598894 -0.003128861 -0.001718376 -0.005044629 -0.006454380 -0.000776008 0.000709292 0.008496897 0.002304828 -0.001334526 0.062306155 0.014279138 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -742.621177011427 -742.621336727934 -0.000159716507 -742.621335285215 0.000001442719 -742.621337345319 -0.000002060104 -742.621351004633 -0.000013659314 -742.621350754188 0.000000250445 -742.621351168160 -0.000000413972 -742.621351229925 -0.000000061764 -742.621351270119 -0.000000040194 -742.621351271680 -0.000000001561 -742.621351271791 -0.000000000111 -742.621351271823 -0.000000000032 -742.621351271814 0.000000000009 -742.621351272 13 7.387705806610e+02 -3.996618484465e+03 1.379401825018e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 402653184 MDV= 175201612 LenX= 175201612 LenY= 175158735 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= 21321 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.080262 -14.019219 -14.010250 -10.012707 -9.982828 -9.953410 -9.935533 -9.927381 -9.922070 -9.920550 -9.918218 -9.917867 -9.917489 -9.915133 -9.913937 -9.910645 -9.909106 -9.899855 -0.930862 -0.863734 -0.825391 -0.793069 -0.779966 -0.717852 -0.702450 -0.688043 -0.677158 -0.630836 -0.615815 -0.584112 -0.568603 -0.551666 -0.539264 -0.531579 -0.491249 -0.473671 -0.448415 -0.433155 -0.424075 -0.414488 -0.400905 -0.390630 -0.388188 -0.381302 -0.380436 -0.371602 -0.351772 -0.343521 -0.339502 -0.327630 -0.323862 -0.315054 -0.313418 -0.311423 -0.305421 -0.299787 -0.268879 -0.242326 -0.238630 -0.229734 -0.222663 -0.201239 -0.090931 -0.050881 -0.046643 -0.042480 -0.026402 -0.013760 0.030361 0.038034 0.080336 0.087760 0.092331 0.093868 0.099155 0.105117 0.123940 0.129033 0.131201 0.139087 0.143050 0.144596 0.149921 0.159540 0.160351 0.171367 0.180656 0.189529 0.196857 0.200259 0.212544 0.225454 0.226616 0.243294 0.245555 0.254005 0.255890 0.267854 0.276588 0.282695 0.283931 0.292441 0.301996 0.303421 0.309114 0.312486 0.331031 0.338829 0.341611 0.351452 0.355139 0.357548 0.360222 0.365935 0.373555 0.376860 0.384074 0.386179 0.394600 0.397987 0.401534 0.403142 0.410382 0.414912 0.416554 0.429329 0.432464 0.436758 0.453932 0.461734 0.472422 0.476102 0.488321 0.507226 0.512683 0.521645 0.533528 0.561202 0.581887 0.586759 0.602847 0.614750 0.619087 0.624528 0.642062 0.646486 0.654859 0.664677 0.677465 0.692045 0.705370 0.720487 0.745219 0.754962 0.799754 0.808194 0.838097 0.870579 0.886153 0.900989 0.911357 0.916299 0.924768 0.925970 0.964903 0.971958 0.990050 1.003474 1.036208 1.045294 1.048391 1.067049 1.073900 1.108600 1.118584 1.144339 1.165537 1.188830 1.229704 1.249790 1.265603 1.300284 1.310612 1.336334 1.420787 1.445024 1.487681 1.504949 22.269825 22.342476 22.443475 22.493565 22.539577 22.543976 22.551250 22.588947 22.620968 22.647018 22.661678 22.671650 22.681927 22.764883 22.772721 31.441849 31.485874 31.565971 22.045694 22.048470 22.044802 15.956916 15.951261 15.955763 15.953826 15.956499 15.954406 15.956060 15.955658 15.955173 15.954927 15.955859 15.953960 15.954787 15.955108 15.956024 1.918117 2.039910 2.211998 1.508718 1.549079 1.606410 1.555841 1.613302 1.695112 1.510736 1.740345 1.613392 1.454354 1.526021 1.505287 1.513658 1.329192 1.134779 1.258091 1.340040 1.396072 1.362646 1.272202 1.294813 1.270251 1.111401 1.141655 1.272154 1.154264 1.080377 1.141196 1.404753 1.386095 1.416209 1.347258 1.968147 1.470849 1.384858 1.378768 1.425417 1.160436 1.219642 1.676736 1.559514 1.617988 1.449096 1.402889 1.522611 1.765196 1.774965 1.947287 1.838100 1.297850 1.524762 1.292884 1.595434 1.189609 1.678515 1.147714 1.166364 1.244913 1.238123 1.184581 1.278444 1.225616 1.349819 1.398978 1.016950 1.874548 1.883494 1.126997 1.315109 1.046540 1.257105 1.183836 1.428353 1.487255 1.339091 1.207243 1.465567 1.355847 1.563526 1.433863 1.359143 1.660930 1.559012 1.442960 1.502843 1.384979 1.835866 1.567451 1.538677 1.667781 1.993076 1.605007 1.872770 1.512747 1.643993 1.728936 1.695022 1.900158 1.650744 1.924745 1.954669 1.701331 1.919493 2.081378 2.477554 1.968651 1.849164 2.003808 1.841842 1.709589 1.666632 1.686841 1.787827 2.371607 1.900711 2.519023 2.259878 2.033282 2.216600 2.291978 3.149629 3.082306 2.253395 2.249677 2.076011 2.146478 2.100714 2.204972 2.245553 2.577108 2.541196 2.393912 2.254169 2.442180 2.960018 2.439994 3.714829 3.100237 3.122881 2.843146 2.956152 2.960807 2.838507 2.969420 2.961876 2.861840 2.943147 2.895698 2.980066 2.986477 2.687768 2.738307 2.814670 2.676086 2.650351 2.547172 2.872278 2.609193 2.761310 2.600113 2.870467 3.060349 3.422769 3.605728 3.066347 2.930776 4.028483 57.410616 57.408785 57.408055 57.410124 57.412028 57.405992 57.407838 57.401431 57.396693 57.387769 57.391798 57.396610 57.396692 57.381053 57.382067 80.071114 80.060233 80.067867 7.387705806610D+02 PT5538.900S Sat Jul 8 09:36:18 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.059550 -0.374427 -0.005117 0.270024 0.490780 0.342833 -0.561124 0.013230 -0.412684 -0.437306 -0.200151 -0.366354 -0.368578 -0.815895 -0.217140 -0.216858 -0.228344 -0.116010 0.262355 0.256384 0.242013 0.234626 0.247497 0.247896 0.224866 0.242788 0.225101 0.237323 0.237396 0.238243 0.366184 0.00000 -9.95341 -9.93553 -9.92738 -9.92207 -9.92055 -9.91822 -9.91787 -9.91749 -9.91513 -9.91394 -9.91065 -9.90911 -9.89985 -0.93086 -0.86373 -0.82539 -0.79307 -0.77997 -0.71785 -0.70245 -0.68804 -0.67716 -0.63084 -0.61581 -0.58411 -0.56860 -0.55167 -0.53926 -0.53158 -0.49125 -0.47367 -0.44841 -0.43316 -0.42407 -0.41449 -0.40091 -0.39063 -0.38819 -0.38130 -0.38044 -0.37160 -0.35177 -0.34352 -0.33950 -0.32763 -0.32386 -0.31505 -0.31342 -0.31142 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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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 1 N 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 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.15962 0.83042 0.86801 0.77468 0.93955 1.09994 0.92045 -0.06404 0.26480 0.30568 1.15905 0.83128 0.81923 0.70464 1.01654 0.95118 1.17769 0.21827 0.08154 0.42864 1.16046 0.82960 0.95378 0.75595 0.85247 0.96838 0.87932 0.20501 0.17436 0.25309 1.17439 0.81403 0.76109 0.39472 0.84156 0.87224 0.86432 -0.06310 0.07152 0.05605 1.17444 0.81402 0.75943 0.38765 0.90998 0.83127 0.82370 -0.20622 -0.00105 0.03214 1.17433 0.81390 0.75442 0.44594 0.88236 0.86757 0.86364 -0.12238 0.02811 -0.02065 1.17435 0.81399 0.74517 0.56244 0.91697 0.85360 0.85466 0.12298 0.27053 0.24755 1.17450 0.81397 0.78173 0.31910 0.93858 0.79562 0.78723 -0.00493 0.07110 0.19036 1.17438 0.81407 0.75093 0.55814 0.91589 0.85678 0.84275 0.06062 0.20246 0.21463 1.17438 0.81408 0.74967 0.56513 0.93212 0.84587 0.83609 0.19340 0.14498 0.14844 1.17442 0.81414 0.75676 0.51618 0.91884 0.84843 0.83484 0.00465 0.14820 0.17639 1.17440 0.81399 0.75599 0.56624 0.94432 0.82559 0.83477 0.09575 0.16567 0.17833 1.17439 0.81400 0.75378 0.55484 0.91639 0.84461 0.84924 0.02595 0.19046 0.20600 1.17419 0.81432 0.72336 0.73463 0.92189 0.90056 0.90969 0.22560 0.19838 0.20932 1.17441 0.81414 0.75524 0.52671 0.91419 0.84541 0.84727 -0.03185 0.19720 0.18594 1.17441 0.81414 0.75577 0.52804 0.92664 0.83649 0.84339 0.08236 0.13880 0.14185 1.17444 0.81415 0.75866 0.53069 0.94070 0.82655 0.82786 0.13228 0.12071 0.10117 1.17443 0.81427 0.77556 0.23899 0.85350 0.89135 0.82158 0.19940 0.17181 0.19935 0.51464 0.21608 0.51275 0.23023 0.51552 0.24925 0.51574 0.25566 0.51133 0.21955 0.51433 0.23318 0.51048 0.26258 0.50642 0.25330 0.50928 0.26436 0.51534 0.25213 0.51519 0.24961 0.51528 0.25077 0.47812 0.15807 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 N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.099102 -0.388066 -0.032411 0.213187 0.474645 0.312756 -0.562245 0.132747 -0.390651 -0.404164 -0.192858 -0.355060 -0.329657 -0.811951 -0.228675 -0.241870 -0.227213 -0.140227 0.269285 0.257022 0.235231 0.228595 0.269117 0.252489 0.226940 0.240277 0.226363 0.232531 0.235203 0.233954 0.363808 0.00000 6.58504619e-01 -7.54682302e-01 5.28895998e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6738 -1.9182 0.1344 2.5493 -83.8478 -119.3153 -101.4730 11.0381 -1.1355 1.1845 17.6975 -17.7699 0.0724 11.0381 -1.1355 1.1845 -32.2401 -77.7348 -4.2358 25.9994 -21.8762 0.6886 -4.8708 -8.5878 6.3493 25.3804 -5191.8003 -1612.1029 -542.5661 61.0671 -43.4112 101.4632 80.6071 -31.1795 34.7278 -1255.0650 -1071.2325 -290.2572 6.8197 -77.8919 -3.6069 0 -742.6213513 3.534E-9 9.593E-5 13.1576932,-13.2114863,0.0537931,8.2065936,-0.8442152,0.8806518 C01 [X(C15H13N3)] 0.6585046 -0.7546823 0.0528896 @ -0.000273137 0.000002430 -0.000024717 -0.000021756 0.000078760 -0.000007673 -0.000169441 0.000321169 0.000027007 0.000457761 0.000112824 0.000003114 -0.000065612 -0.000016854 -0.000000003 -0.000001815 -0.000001589 0.000042092 -0.000033759 -0.000055127 -0.000025688 0.000038325 -0.000036236 0.000043722 -0.000141160 0.000056622 0.000082262 -0.000063468 -0.000061533 -0.000056072 0.000063778 0.000059001 0.000041635 0.000069842 0.000068690 -0.000064669 -0.000130779 -0.000024918 -0.000002901 -0.000020327 -0.000006700 -0.000033775 -0.000079992 0.000027461 -0.000041314 0.000080480 0.000026908 0.000003305 0.000068116 -0.000038583 0.000037632 0.000237512 -0.000477840 -0.000031347 0.000031672 -0.000023647 -0.000012218 0.000017395 0.000002786 -0.000009459 -0.000010312 0.000003047 -0.000011028 -0.000010497 0.000006628 0.000011009 -0.000020116 0.000009818 -0.000013727 0.000013375 -0.000005782 0.000014897 0.000004453 -0.000013457 -0.000014804 -0.000015474 -0.000003811 -0.000011923 0.000004903 -0.000021101 0.000010204 0.000006832 0.000015842 -0.000000224 0.000009251 -0.000005753 0.000010311 0.000014624 0.000005739 0.000003326 -0.000060676 -0.000004793 0.000031025 222.1805999999999 AuxInfo=1/0/N:14,17,15,16,11,10,12,13,9,7,18,5,6,4,8,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,15.3,16.1,18.2/rA:31N2NN1C3C3C3C3C3C3C3C3C3C3CC3C3C3C2HHHHHHHHHHHHH/rB:;;s1;;;s4s5;s1s2s6;s4;s5;s9s10;s6;s6;s5;s12;s13;s15s16;s2s3;s7;s9;s10;s11;s12;s13;s14;s14;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000133574 EM64L-G09RevD.01 8-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C15H13N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 222.1805999999999 0 1 AuxInfo=1/0/N:14,17,15,16,11,10,12,13,9,7,18,5,6,4,8,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,15.3,16.1,18.2/rA:31N2NN1C3C3C3C3C3C3C3C3C3C3CC3C3C3C2HHHHHHHHHHHHH/rB:;;s1;;;s4s5;s1s2s6;s4;s5;s9s10;s6;s6;s5;s12;s13;s15s16;s2s3;s7;s9;s10;s11;s12;s13;s14;s14;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21927.inp" -scrdir="/scratch/" chk=000133574-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 000133574 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000479 0.000095 0.059342 0.018325 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.609095e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1135.8247073643 206 484 206 62 62 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 0 222.1805999999999 AuxInfo=1/0/N:14,17,15,16,11,10,12,13,9,7,18,5,6,4,8,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,15.3,16.1,18.2/rA:31N2NN1C3C3C3C3C3C3C3C3C3C3CC3C3C3C2HHHHHHHHHHHHH/rB:;;s1;;;s4s5;s1s2s6;s4;s5;s9s10;s6;s6;s5;s12;s13;s15s16;s2s3;s7;s9;s10;s11;s12;s13;s14;s14;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.389304 0.000000 4.821230 2.550789 0.000000 1.422874 2.843103 5.327037 0.000000 3.786714 4.314018 6.280893 2.476865 0.000000 2.426685 2.522267 3.865176 3.769552 5.900684 0.000000 2.493504 3.118546 5.240193 1.427092 1.416690 4.502936 0.000000 1.309437 1.438248 3.632496 2.412389 4.484742 1.488228 3.120568 0.000000 2.444550 3.927417 6.442395 1.421086 2.854246 4.779027 2.457189 3.516386 0.000000 4.257792 5.066865 7.224090 2.836541 1.419443 6.569987 2.439872 5.140152 2.454594 0.000000 3.735625 4.905591 7.291258 2.447686 2.459509 6.097253 2.816736 4.748165 1.409770 1.414038 0.000000 2.874421 3.756973 5.100976 4.259056 6.395057 1.421267 5.003831 2.492705 5.220667 7.056487 6.555218 0.000000 3.678515 3.017220 3.502395 4.933806 6.997251 1.420127 5.634697 2.553103 5.861860 7.654561 7.162504 2.452322 0.000000 5.041802 5.212961 6.738254 3.868678 1.519561 6.920498 2.550440 5.564619 4.373073 2.555140 3.854478 7.395892 7.972119 0.000000 4.261615 4.943696 5.850902 5.657727 7.795244 2.455155 6.402666 3.795889 6.558503 8.456454 7.914348 1.408389 2.829096 8.759106 0.000000 4.839823 4.410818 4.531598 6.181729 8.297833 2.453658 6.908152 3.836468 7.078943 8.962361 8.424109 2.824222 1.411762 9.252957 2.447359 0.000000 5.079018 5.210785 5.613098 6.489813 8.650499 2.837462 7.239222 4.324544 7.384460 9.320978 8.760082 2.447430 2.450582 9.605558 1.416064 1.413303 0.000000 3.651105 1.351132 1.200093 4.150124 5.303262 3.027976 4.188065 2.507663 5.258794 6.182119 6.160262 4.316279 3.005706 5.944458 5.270289 4.268669 5.253532 0.000000 2.731384 2.924678 4.687960 2.185037 2.177629 4.239968 1.097420 3.010863 3.448397 3.435454 3.913694 4.715136 5.337298 2.752177 6.058731 6.556393 6.865978 3.750193 0.000000 2.645837 4.302067 6.827234 2.172299 3.948209 4.736134 3.443741 3.692484 1.094279 3.453341 2.189569 5.111631 5.742313 5.466650 6.344823 6.861568 7.128925 5.637891 4.344248 0.000000 5.353982 6.065850 8.107571 3.932926 2.179962 7.659931 3.434591 6.221052 3.444943 1.096402 2.179708 8.145578 8.726134 2.759763 9.544715 10.045671 10.416387 7.118045 4.343069 4.357988 0.000000 4.611819 5.826058 8.213438 3.438768 3.449735 6.932941 3.912513 5.642095 2.169623 2.177284 1.095781 7.366537 7.951517 4.730380 8.682374 9.183421 9.515070 7.084343 5.009440 2.519444 2.506600 0.000000 2.555719 4.021583 5.685207 3.801496 5.841163 2.167322 4.511738 2.661488 4.734905 6.476804 6.007595 1.094312 3.434839 6.840696 2.186029 3.918221 3.447232 4.789913 4.284115 4.692407 7.543263 6.821143 0.000000 4.018588 2.757559 2.868489 5.083330 7.000457 2.192846 5.721009 2.804104 5.953244 7.626738 7.169216 3.451586 1.094214 7.948032 3.922947 2.165489 3.434118 2.496093 5.467347 5.874810 8.658748 7.935743 4.346443 0.000000 5.077485 4.858413 6.037263 4.113018 2.184385 6.636791 2.696930 5.358811 4.899660 3.448321 4.627012 7.171364 7.598096 1.103931 8.487842 8.854148 9.252005 5.376037 2.473596 5.973368 3.782605 5.583819 6.715228 7.544547 0.000000 5.506476 5.991238 7.558180 4.384516 2.175506 7.423028 3.120906 6.149038 4.854932 3.037062 4.306986 7.707728 8.573447 1.107224 9.036571 9.787086 9.996796 6.755023 3.249498 5.920911 3.116777 5.123105 7.030172 8.665867 1.780990 0.000000 5.872894 5.871090 7.287668 4.614300 2.180957 7.779105 3.404706 6.369867 4.899984 2.745398 4.133565 8.352516 8.756685 1.104513 9.730546 10.082080 10.522477 6.549878 3.718598 5.980307 2.562665 4.846468 7.837721 8.628456 1.787213 1.780281 0.000000 4.923286 5.887919 6.858221 6.265671 8.343311 3.445977 6.989476 4.664010 7.116169 8.988000 8.443743 2.171934 3.924400 9.278683 1.095305 3.440864 2.181584 6.271044 6.646358 6.881335 10.057783 9.184679 2.520280 5.018223 9.047791 9.438731 10.292013 0.000000 5.793349 5.079173 4.765478 7.088624 9.162646 3.442875 7.796601 4.720936 7.949718 9.818065 9.275538 3.919239 2.171628 10.093786 3.441556 1.095050 2.179704 4.727640 7.437957 7.708199 10.887760 10.009436 5.013154 2.482388 9.651340 10.685511 10.875650 4.348577 0.000000 6.148293 6.283383 6.494816 7.563885 9.725637 3.933079 8.313754 5.420085 8.432040 10.396199 9.815714 3.440220 3.442616 10.662732 2.182728 2.179501 1.095627 6.245433 7.918225 8.131785 11.491811 10.548900 4.355801 4.335221 10.292099 11.024555 11.593207 2.515254 2.512497 0.000000 2.539401 1.028652 3.140635 2.440443 3.545595 3.414282 2.554992 2.083392 3.387496 4.223740 4.156801 4.553589 3.996255 4.476872 5.823180 5.401409 6.179349 2.035706 2.602842 3.924330 5.172358 5.075006 4.641595 3.673121 4.223395 5.346991 5.026679 6.718715 6.058833 7.261549 0.000000 C15H13N3 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 0 222.1805999999999 AuxInfo=1/0/N:14,17,15,16,11,10,12,13,9,7,18,5,6,4,8,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,15.3,16.1,18.2/rA:31N2NN1C3C3C3C3C3C3C3C3C3C3CC3C3C3C2HHHHHHHHHHHHH/rB:;;s1;;;s4s5;s1s2s6;s4;s5;s9s10;s6;s6;s5;s12;s13;s15s16;s2s3;s7;s9;s10;s11;s12;s13;s14;s14;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8229856 0.2168567 0.1907397 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= 9045 NPrTT= 46777 LenC2= 7985 LenP2D= 26184. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 7.87D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 200 200 200 200 200 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -742.316498571002 -742.227933387662 0.088565183340 -742.517240426054 -0.289307038391 -742.547233520249 -0.029993094195 -742.613582901336 -0.066349381087 -742.620804244014 -0.007221342678 -742.621333558763 -0.000529314749 -742.621396790915 -0.000063232152 -742.621419046891 -0.000022255976 -742.621363074085 0.000055972805 -742.621362335177 0.000000738909 -742.621363307436 -0.000000972259 -742.621363362697 -0.000000055261 -742.621363413456 -0.000000050759 -742.621363417272 -0.000000003816 -742.621363417359 -0.000000000087 -742.621363417399 -0.000000000040 -742.621363417404 -0.000000000005 -742.621363417 18 7.387705311579e+02 -3.996618319161e+03 1.379401717222e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886681. IVT= 148732 IEndB= 148732 NGot= 402653184 MDV= 175201272 LenX= 175201272 LenY= 175158395 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= 21321 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= 402652664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231747237. 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= 21321 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= 9.30D-15 1.04D-09 XBig12= 6.72D+02 1.34D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 9.30D-15 1.04D-09 XBig12= 1.74D+02 2.24D+00. 93 vectors produced by pass 2 Test12= 9.30D-15 1.04D-09 XBig12= 7.81D-01 9.25D-02. 93 vectors produced by pass 3 Test12= 9.30D-15 1.04D-09 XBig12= 5.81D-04 1.65D-03. 73 vectors produced by pass 4 Test12= 9.30D-15 1.04D-09 XBig12= 7.76D-08 2.93D-05. 14 vectors produced by pass 5 Test12= 9.30D-15 1.04D-09 XBig12= 5.14D-12 1.81D-07. 3 vectors produced by pass 6 Test12= 9.30D-15 1.04D-09 XBig12= 1.31D-15 3.62D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 462 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 295.639 -11.318 168.130 -4.196 1.326 121.176 513.354 -50.684 354.912 -10.107 0.798 226.420 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1869.300S Sat Jul 8 09:44:31 2017 -14.08026 -14.01921 -14.01025 -10.01271 -9.98282 -9.95341 -9.93555 -9.92738 -9.92208 -9.92055 -9.91822 -9.91787 -9.91749 -9.91513 -9.91394 -9.91065 -9.90911 -9.89986 -0.93086 -0.86373 -0.82539 -0.79307 -0.77997 -0.71785 -0.70245 -0.68805 -0.67716 -0.63084 -0.61581 -0.58411 -0.56860 -0.55167 -0.53926 -0.53158 -0.49125 -0.47367 -0.44842 -0.43316 -0.42408 -0.41449 -0.40091 -0.39063 -0.38819 -0.38130 -0.38044 -0.37160 -0.35177 -0.34352 -0.33950 -0.32763 -0.32386 -0.31506 -0.31342 -0.31142 -0.30542 -0.29979 -0.26888 -0.24233 -0.23864 -0.22973 -0.22266 -0.20124 -0.09093 -0.05088 -0.04664 -0.04248 -0.02640 -0.01376 0.03037 0.03805 0.08033 0.08776 0.09234 0.09387 0.09915 0.10513 0.12394 0.12903 0.13120 0.13909 0.14305 0.14461 0.14992 0.15954 0.16035 0.17137 0.18065 0.18953 0.19689 0.20026 0.21254 0.22546 0.22662 0.24330 0.24555 0.25402 0.25588 0.26785 0.27659 0.28269 0.28393 0.29250 0.30201 0.30341 0.30913 0.31249 0.33101 0.33883 0.34160 0.35145 0.35514 0.35753 0.36022 0.36593 0.37355 0.37686 0.38407 0.38616 0.39461 0.39796 0.40154 0.40314 0.41039 0.41491 0.41656 0.42933 0.43247 0.43677 0.45393 0.46172 0.47242 0.47610 0.48826 0.50723 0.51268 0.52165 0.53353 0.56122 0.58189 0.58678 0.60284 0.61476 0.61908 0.62454 0.64208 0.64650 0.65487 0.66466 0.67748 0.69206 0.70537 0.72048 0.74522 0.75496 0.79974 0.80820 0.83808 0.87058 0.88615 0.90097 0.91136 0.91631 0.92477 0.92597 0.96490 0.97194 0.99005 1.00350 1.03622 1.04530 1.04839 1.06705 1.07390 1.10859 1.11856 1.14434 1.16552 1.18881 1.22970 1.24978 1.26561 1.30028 1.31062 1.33635 1.42085 1.44502 1.48769 1.50494 22.26982 22.34247 22.44348 22.49356 22.53958 22.54397 22.55125 22.58894 22.62097 22.64702 22.66167 22.67164 22.68193 22.76488 22.77272 31.44185 31.48588 31.56597 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 N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.099188 -0.388215 -0.032470 0.213433 0.474480 0.312702 -0.562294 0.132872 -0.390748 -0.404126 -0.192853 -0.355070 -0.329659 -0.811888 -0.228700 -0.241873 -0.227184 -0.140094 0.269265 0.257054 0.235237 0.228595 0.269134 0.252511 0.226927 0.240276 0.226366 0.232551 0.235204 0.233946 0.363810 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 N N N C C C C C C C C C C C C C C C -0.099188 -0.024405 -0.032470 0.213433 0.474480 0.312702 -0.293029 0.132872 -0.133694 -0.168890 0.035742 -0.085936 -0.077148 -0.118318 0.003851 -0.006669 0.006762 -0.140094 0.00000 6.47925330e-01 -7.64739048e-01 -3.37194166e-02 2.95639160e+02 -1.13178217e+01 1.68129973e+02 -4.19606767e+00 1.32585945e+00 1.21175564e+02 -52.7960 -0.0004 -0.0002 0.0002 0.7983 5.2493 7.4509 30.8753 44.2214 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 -52.6095 30.7546 44.2133 52.0653 56.9736 99.3547 117.2205 169.8786 181.0530 208.2343 249.5303 260.2440 312.5258 363.8876 406.8243 420.7610 437.5349 467.7007 481.3660 510.2729 524.6716 546.9633 569.2403 614.1699 630.1302 642.3779 685.9735 698.6058 702.5558 723.1819 751.3756 786.6883 797.5067 854.6234 886.1876 906.5610 919.0171 937.6132 980.3084 983.3538 984.9444 989.8314 1000.9870 1003.4684 1017.8629 1046.3170 1050.1377 1088.8661 1090.7308 1133.3776 1174.2423 1175.9140 1176.3167 1195.4459 1247.5746 1296.5592 1312.9973 1324.1901 1365.2462 1384.6411 1399.9357 1412.3910 1433.4769 1437.7484 1471.0085 1472.4526 1477.7916 1487.8863 1582.9844 1588.1149 1598.4175 1612.9640 1624.8416 2194.0539 2977.6409 3059.0595 3086.0193 3120.6997 3125.6889 3131.9721 3143.8245 3145.7239 3155.4586 3165.9674 3167.5666 3174.2924 3438.1506 1.0147 4.3955 4.2856 5.3773 5.6910 6.3156 5.6004 6.2372 4.5089 3.0843 5.2101 5.3512 3.5366 5.9319 2.8450 4.0156 2.9115 4.2636 5.2790 5.6558 6.7045 4.3629 1.6918 6.1443 4.8269 5.9480 4.2039 1.9372 2.0490 3.8362 5.9813 2.1378 1.5585 1.2456 1.3060 1.4542 2.7693 1.4439 1.3525 5.7422 1.4031 5.8957 1.5708 1.3384 3.6272 1.5772 2.6643 1.6244 1.5543 2.7746 1.6808 1.1369 1.2162 1.1154 3.8694 1.5198 3.1527 1.3548 6.3438 7.9636 1.2309 2.5607 1.5630 2.0695 1.5737 1.1472 1.3960 2.3827 5.9703 5.9552 5.9658 6.0617 6.6371 12.3207 1.0383 1.0956 1.0998 1.0911 1.0871 1.0854 1.0887 1.0931 1.0931 1.0959 1.0979 1.1008 1.0742 0.0017 0.0024 0.0049 0.0086 0.0109 0.0367 0.0453 0.1061 0.0871 0.0788 0.1911 0.2135 0.2035 0.4628 0.2774 0.4189 0.3284 0.5495 0.7207 0.8677 1.0874 0.7690 0.3230 1.3655 1.1292 1.4461 1.1655 0.5570 0.5959 1.1821 1.9896 0.7795 0.5840 0.5360 0.6043 0.7042 1.3780 0.7479 0.7658 3.2715 0.8020 3.4034 0.9273 0.7941 2.2141 1.0173 1.7311 1.1347 1.0895 2.0999 1.3655 0.9262 0.9916 0.9392 3.5483 1.5053 3.2023 1.3997 6.9666 8.9957 1.4213 3.0096 1.8923 2.5205 2.0064 1.4654 1.7963 3.1078 8.8145 8.8494 8.9804 9.2916 10.3241 34.9445 5.4240 6.0406 6.1710 6.2604 6.2577 6.2732 6.3397 6.3731 6.4125 6.4722 6.4902 6.5350 7.4815 0.5242 1.0140 0.6611 0.7298 0.7138 5.2322 4.0160 6.0814 1.4362 4.1146 2.6309 1.8596 0.4587 3.6104 0.1830 7.0778 6.4644 5.8067 9.0809 2.8073 1.1258 0.8941 37.8018 1.3046 20.5190 7.0849 41.6726 48.4988 35.5083 22.9270 6.7399 28.8222 49.3507 1.6589 3.8187 4.0978 15.0311 3.1396 0.4864 1.5085 1.0913 1.0364 3.4367 0.7838 35.9174 14.0392 25.3810 9.6209 13.9437 41.9572 16.2091 0.8994 6.6320 8.7039 49.2493 20.6989 133.8333 3.1676 0.5698 1.7422 12.8938 2.3254 12.4254 31.6815 7.2819 14.6821 20.8853 44.0499 108.5981 20.6139 153.4926 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